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

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

data_100K
_database_code_depnum_ccdc_archive 'CCDC 1046194'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-23
_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         'Cu3 I6, 1.5(C14 H30 N2)'
_chemical_formula_sum            'C21 H45 Cu3 I6 N3'
_chemical_formula_weight         1291.62
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.52016(18)
_cell_length_b                   31.2866(8)
_cell_length_c                   13.2813(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3540.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    99.8(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    7.033
_exptl_absorpt_correction_T_max  0.7200
_exptl_absorpt_correction_T_min  0.1562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      99.8(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6005
_reflns_number_total             6233
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.579
_refine_diff_density_min         -2.380
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6233
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0111P)²+23.7137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0611
_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) C19(0.5) H19A(0.5) H19B(0.5) C22(0.5) H22A(0.5) H22B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) C20(0.5) H20A(0.5) H20B(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5) N4(0.5)
 Fixed Uiso: H1A(0.067) H1B(0.067) H1C(0.067) H2A(0.034) H2B(0.034) H3A(0.029)
 H3B(0.029) H4A(0.024) H4B(0.024) H5A(0.025) H5B(0.025) H6A(0.019) H6B(0.019)
 H7A(0.026) H7B(0.026) H8A(0.023) H8B(0.023) H9A(0.029) H9B(0.029) H10A(0.023)
 H10B(0.023) H11A(0.026) H11B(0.026) H12A(0.03) H12B(0.03) H13A(0.032)
 H13B(0.032) H14A(0.056) H14B(0.056) H14C(0.056) H15A(0.097) H15B(0.097)
 H15C(0.097) H16A(0.048) H16B(0.048) H17A(0.041) H17B(0.041) H18A(0.047)
 H18B(0.047) H19A(0.029) H19B(0.029) H22A(0.036) H22B(0.036) H21A(0.036)
 H21B(0.036) H20A(0.039) H20B(0.039) H23A(0.022) H23B(0.022) H24A(0.022)
 H24B(0.022)
 Fixed X: H1A(0.8635) H1B(0.8267) H1C(0.7312) H2A(0.6242) H2B(0.5771)
 H3A(0.8303) H3B(0.7626) H4A(0.6022) H4B(0.5239) H5A(0.5626) H5B(0.723)
 H6A(0.8573) H6B(0.6946) H7A(0.918) H7B(0.8558) H8A(0.8606) H8B(0.9803)
 H9A(0.5875) H9B(0.4605) H10A(0.5189) H10B(0.5939) H11A(0.8514) H11B(0.9)
 H12A(0.6022) H12B(0.6474) H13A(0.808) H13B(0.8341) H14A(0.5573) H14B(0.5777)
 H14C(0.6791) H15A(0.1059) H15B(0.2028) H15C(0.2824) H16A(0.3609) H16B(0.1856)
 H17A(0.3231) H17B(0.1514) H18A(0.4255) H18B(0.2571) H19A(0.2325) H19B(0.4162)
 H22A(0.4141) H22B(0.5355) H21A(0.4774) H21B(0.5553) H20A(0.4387) H20B(0.2571)
 H23A(0.17) H23B(0.0802) H24A(0.0718) H24B(0.1289)
 Fixed Y: H1A(0.8918) H1B(0.9046) H1C(0.9252) H2A(0.8583) H2B(0.8735)
 H3A(0.8166) H3B(0.8287) H4A(0.781) H4B(0.7957) H5A(0.7512) H5B(0.7761)
 H6A(0.7194) H6B(0.7024) H7A(0.7523) H7B(0.7361) H8A(0.6683) H8B(0.6844)
 H9A(0.7023) H9B(0.7188) H10A(0.6697) H10B(0.6453) H11A(0.6148) H11B(0.6412)
 H12A(0.6038) H12B(0.6313) H13A(0.5545) H13B(0.5807) H14A(0.5356) H14B(0.5632)
 H14C(0.5219) H15A(0.5562) H15B(0.5946) H15C(0.5498) H16A(0.594) H16B(0.6035)
 H17A(0.5214) H17B(0.533) H18A(0.5679) H18B(0.5834) H19A(0.4721) H19B(0.4759)
 H22A(0.5224) H22B(0.4883) H21A(0.5595) H21B(0.5199) H20A(0.4358) H20B(0.4271)
 H23A(0.5589) H23B(0.5287) H24A(0.4765) H24B(0.5103)
 Fixed Z: H1A(0.6809) H1B(0.7926) H1C(0.7041) H2A(0.667) H2B(0.7754)
 H3A(0.7418) H3B(0.8479) H4A(0.7013) H4B(0.8021) H5A(0.9572) H5B(0.956)
 H6A(1.0021) H6B(1.0408) H7A(0.8247) H7B(0.72) H8A(0.7674) H8B(0.8491)
 H9A(0.7222) H9B(0.7986) H10A(0.9107) H10B(0.8189) H11A(0.9074) H11B(1.0026)
 H12A(0.9753) H12B(1.0699) H13A(1.02) H13B(1.1193) H14A(1.0729) H14B(1.1706)
 H14C(1.1553) H15A(0.9365) H15B(0.9798) H15C(0.9662) H16A(0.8357) H16B(0.8082)
 H17A(0.7849) H17B(0.7515) H18A(0.6678) H18B(0.6383) H19A(0.6487) H19B(0.6516)
 H22A(0.3491) H22B(0.389) H21A(0.4828) H21B(0.5352) H20A(0.5169) H20B(0.5229)
 H23A(0.4851) H23B(0.5597) H24A(0.4477) H24B(0.3676)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.754358(16) 0.366324(4) 0.612550(9) 0.02748(4) Uani 0.8037(2) 1 d P A 1
Cu2 Cu 0.806827(12) 0.293466(3) 0.535160(7) 0.02798(3) Uani 1 1 d . . .
Cu3 Cu 0.814129(13) 0.394286(3) 0.436281(7) 0.03065(3) Uani 1 1 d . . .
Cu1' Cu 0.85567(10) 0.36400(2) 0.60677(5) 0.0526(2) Uani 0.1963(2) 1 d P A 2
I1 I 0.819435(10) 0.444230(2) 0.602727(4) 0.04965(2) Uani 1 1 d . A .
I2 I 0.811959(5) 0.309630(2) 0.741000(3) 0.01945(1) Uani 1 1 d . A .
I3 I 0.548933(5) 0.342739(2) 0.470999(4) 0.01989(1) Uani 1 1 d . A .
I4 I 1.037730(5) 0.334149(2) 0.441349(4) 0.01971(1) Uani 1 1 d . A .
I5 I 0.771457(5) 0.213461(2) 0.502588(4) 0.01933(1) Uani 1 1 d . A .
I6 I 0.782194(7) 0.435462(2) 0.272793(4) 0.03114(2) Uani 1 1 d . A .
C1 C 0.78200(11) 0.89965(3) 0.72727(8) 0.0448(3) Uani 1 1 d . . .
H1A H 0.8635 0.8918 0.6809 0.067 Uiso 1 1 calc R . .
H1B H 0.8267 0.9046 0.7926 0.067 Uiso 1 1 calc R . .
H1C H 0.7312 0.9252 0.7041 0.067 Uiso 1 1 calc R . .
C2 C 0.66450(10) 0.86433(3) 0.73380(6) 0.0283(2) Uani 1 1 d . . .
H2A H 0.6242 0.8583 0.6670 0.034 Uiso 1 1 calc R . .
H2B H 0.5771 0.8735 0.7754 0.034 Uiso 1 1 calc R . .
C3 C 0.73500(9) 0.82372(2) 0.77805(6) 0.0239(2) Uani 1 1 d . . .
H3A H 0.8303 0.8166 0.7418 0.029 Uiso 1 1 calc R . .
H3B H 0.7626 0.8287 0.8479 0.029 Uiso 1 1 calc R . .
C4 C 0.62249(7) 0.78699(2) 0.77178(6) 0.0198(2) Uani 1 1 d . . .
H4A H 0.6022 0.7810 0.7013 0.024 Uiso 1 1 calc R . .
H4B H 0.5239 0.7957 0.8021 0.024 Uiso 1 1 calc R . .
C5 C 0.67091(9) 0.75000(2) 0.93487(5) 0.0205(2) Uani 1 1 d . . .
H5A H 0.5626 0.7512 0.9572 0.025 Uiso 1 1 calc R . .
H5B H 0.7230 0.7761 0.9560 0.025 Uiso 1 1 calc R . .
C6 C 0.75190(8) 0.71163(2) 0.98150(5) 0.01608(19) Uani 1 1 d . . .
H6A H 0.8573 0.7194 1.0021 0.019 Uiso 1 1 calc R . .
H6B H 0.6946 0.7024 1.0408 0.019 Uiso 1 1 calc R . .
C7 C 0.84299(8) 0.73341(3) 0.79234(6) 0.0218(2) Uani 1 1 d . . .
H7A H 0.9180 0.7523 0.8247 0.026 Uiso 1 1 calc R . .
H7B H 0.8558 0.7361 0.7200 0.026 Uiso 1 1 calc R . .
C8 C 0.87367(8) 0.68726(3) 0.82445(6) 0.0192(2) Uani 1 1 d . . .
H8A H 0.8606 0.6683 0.7674 0.023 Uiso 1 1 calc R . .
H8B H 0.9803 0.6844 0.8491 0.023 Uiso 1 1 calc R . .
C9 C 0.56896(9) 0.70986(3) 0.79200(6) 0.0244(2) Uani 1 1 d . . .
H9A H 0.5875 0.7023 0.7222 0.029 Uiso 1 1 calc R . .
H9B H 0.4605 0.7188 0.7986 0.029 Uiso 1 1 calc R . .
C10 C 0.59868(8) 0.67131(3) 0.85869(6) 0.0189(2) Uani 1 1 d . . .
H10A H 0.5189 0.6697 0.9107 0.023 Uiso 1 1 calc R . .
H10B H 0.5939 0.6453 0.8189 0.023 Uiso 1 1 calc R . .
C11 C 0.81286(9) 0.63440(2) 0.95838(6) 0.0214(2) Uani 1 1 d . . .
H11A H 0.8514 0.6148 0.9074 0.026 Uiso 1 1 calc R . .
H11B H 0.9000 0.6412 1.0026 0.026 Uiso 1 1 calc R . .
C12 C 0.68820(8) 0.61196(3) 1.01913(6) 0.0251(2) Uani 1 1 d . . .
H12A H 0.6022 0.6038 0.9753 0.030 Uiso 1 1 calc R . .
H12B H 0.6474 0.6313 1.0699 0.030 Uiso 1 1 calc R . .
C13 C 0.75603(8) 0.57201(3) 1.07020(6) 0.0270(2) Uani 1 1 d . . .
H13A H 0.8080 0.5545 1.0200 0.032 Uiso 1 1 calc R . .
H13B H 0.8341 0.5807 1.1193 0.032 Uiso 1 1 calc R . .
C14 C 0.63121(10) 0.54581(3) 1.12197(7) 0.0373(3) Uani 1 1 d . . .
H14A H 0.5573 0.5356 1.0729 0.056 Uiso 1 1 calc R . .
H14B H 0.5777 0.5632 1.1706 0.056 Uiso 1 1 calc R . .
H14C H 0.6791 0.5219 1.1553 0.056 Uiso 1 1 calc R . .
C15 C 0.20744(14) 0.56946(4) 0.93853(7) 0.0649(4) Uani 1 1 d . . .
H15A H 0.1059 0.5562 0.9365 0.097 Uiso 1 1 calc R . .
H15B H 0.2028 0.5946 0.9798 0.097 Uiso 1 1 calc R . .
H15C H 0.2824 0.5498 0.9662 0.097 Uiso 1 1 calc R . .
C16 C 0.25646(11) 0.58167(3) 0.83317(7) 0.0398(3) Uani 1 1 d . . .
H16A H 0.3609 0.5940 0.8357 0.048 Uiso 1 1 calc R . .
H16B H 0.1856 0.6035 0.8082 0.048 Uiso 1 1 calc R . .
C17 C 0.25708(10) 0.54412(3) 0.75905(6) 0.0345(3) Uani 1 1 d . . .
H17A H 0.3231 0.5214 0.7849 0.041 Uiso 1 1 calc R . .
H17B H 0.1514 0.5330 0.7515 0.041 Uiso 1 1 calc R . .
C18 C 0.31763(12) 0.55868(3) 0.65921(6) 0.0390(3) Uani 1 1 d . . .
H18A H 0.4255 0.5679 0.6678 0.047 Uiso 1 1 calc R . .
H18B H 0.2571 0.5834 0.6383 0.047 Uiso 1 1 calc R . .
N1 N 0.67665(7) 0.74621(2) 0.82201(4) 0.01834(18) Uani 1 1 d . . .
N2 N 0.75919(7) 0.67561(2) 0.90630(4) 0.01813(17) Uani 1 1 d . . .
N3 N 0.31274(14) 0.52561(4) 0.57454(9) 0.0188(3) Uani 0.50 1 d P . -1
C19 C 0.32440(19) 0.47938(5) 0.60916(12) 0.0240(5) Uani 0.50 1 d P . -1
H19A H 0.2325 0.4721 0.6487 0.029 Uiso 0.50 1 calc PR . -1
H19B H 0.4162 0.4759 0.6516 0.029 Uiso 0.50 1 calc PR . -1
C22 C 0.44025(18) 0.50384(5) 0.40517(12) 0.0298(3) Uani 0.50 1 d P . -1
H22A H 0.4141 0.5224 0.3491 0.036 Uiso 0.50 1 calc PR . -1
H22B H 0.5355 0.4883 0.3890 0.036 Uiso 0.50 1 calc PR . -1
C21 C 0.46199(18) 0.52972(5) 0.50038(13) 0.0298(3) Uani 0.50 1 d P . -1
H21A H 0.4774 0.5595 0.4828 0.036 Uiso 0.50 1 calc PR . -1
H21B H 0.5553 0.5199 0.5352 0.036 Uiso 0.50 1 calc PR . -1
C20 C 0.3363(2) 0.44930(5) 0.51813(12) 0.0329(5) Uani 0.50 1 d P . -1
H20A H 0.4387 0.4358 0.5169 0.039 Uiso 0.50 1 calc PR . -1
H20B H 0.2571 0.4271 0.5229 0.039 Uiso 0.50 1 calc PR . -1
C23 C 0.17039(15) 0.53065(5) 0.51533(11) 0.0184(3) Uani 0.50 1 d P . -1
H23A H 0.1700 0.5589 0.4851 0.022 Uiso 0.50 1 calc PR . -1
H23B H 0.0802 0.5287 0.5597 0.022 Uiso 0.50 1 calc PR . -1
C24 C 0.15405(14) 0.49676(5) 0.43131(12) 0.0184(3) Uani 0.50 1 d P . -1
H24A H 0.0718 0.4765 0.4477 0.022 Uiso 0.50 1 calc PR . -1
H24B H 0.1289 0.5103 0.3676 0.022 Uiso 0.50 1 calc PR . -1
N4 N 0.31274(14) 0.47439(4) 0.42546(9) 0.0188(3) Uani 0.50 1 d P . -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.54015(17) . ?
Cu1 Cu3 2.55056(16) . ?
Cu1 I1 2.50308(15) . ?
Cu1 I2 2.50948(14) . ?
Cu1 I3 2.67250(14) . ?
Cu2 Cu1' 2.4389(6) . ?
Cu2 I2 2.78056(12) . ?
Cu2 I3 2.81616(12) . ?
Cu2 I4 2.65384(12) . ?
Cu2 I5 2.55799(13) . ?
Cu3 Cu1' 2.4799(6) . ?
Cu3 I1 2.70749(13) . ?
Cu3 I3 2.81405(13) . ?
Cu3 I4 2.67844(13) . ?
Cu3 I6 2.53936(12) . ?
Cu1' I1 2.5295(6) . ?
Cu1' I2 2.4922(6) . ?
Cu1' I4 2.8470(7) . ?
C1 C2 1.4938(12) . ?
C2 C3 1.5233(11) . ?
C3 C4 1.4987(10) . ?
C4 N1 1.5121(10) . ?
C5 C6 1.5168(10) . ?
C5 N1 1.5045(9) . ?
C6 N2 1.5071(9) . ?
C7 C8 1.5279(11) . ?
C7 N1 1.5245(9) . ?
C8 N2 1.5054(9) . ?
C9 C10 1.5178(11) . ?
C9 N1 1.5145(10) . ?
C10 N2 1.5127(9) . ?
C11 C12 1.5073(11) . ?
C11 N2 1.5328(9) . ?
C12 C13 1.5352(11) . ?
C13 C14 1.5085(12) . ?
C15 C16 1.5095(14) . ?
C16 C17 1.5327(12) . ?
C17 C18 1.4941(12) . ?
C18 N3 1.5287(15) . ?
C18 N4 1.5287(15) 3_566 ?
N3 C19 1.5210(19) . ?
N3 C21 1.614(2) . ?
N3 C23 1.4540(18) . ?
C19 C20 1.535(2) . ?
C22 C21 1.513(2) . ?
C22 N4 1.450(2) . ?
C20 N4 1.473(2) . ?
C23 C24 1.546(2) . ?
C24 N4 1.5246(18) . ?
N4 C18 1.5287(15) 3_566 ?

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
Cu2 Cu1 Cu3 84.333(5) . . ?
Cu2 Cu1 I3 65.344(4) . . ?
Cu3 Cu1 I3 65.152(4) . . ?
I1 Cu1 Cu2 144.465(6) . . ?
I1 Cu1 Cu3 64.782(4) . . ?
I1 Cu1 I2 132.874(6) . . ?
I1 Cu1 I3 112.165(5) . . ?
I2 Cu1 Cu2 66.819(4) . . ?
I2 Cu1 Cu3 145.830(6) . . ?
I2 Cu1 I3 114.277(5) . . ?
Cu1 Cu2 I2 56.063(4) . . ?
Cu1 Cu2 I3 59.595(4) . . ?
Cu1 Cu2 I4 83.687(4) . . ?
Cu1 Cu2 I5 157.791(5) . . ?
Cu1' Cu2 Cu1 19.98(2) . . ?
Cu1' Cu2 I2 56.586(15) . . ?
Cu1' Cu2 I3 75.865(19) . . ?
Cu1' Cu2 I4 67.827(18) . . ?
Cu1' Cu2 I5 166.289(16) . . ?
I2 Cu2 I3 102.135(4) . . ?
I4 Cu2 I2 111.266(4) . . ?
I4 Cu2 I3 100.009(4) . . ?
I5 Cu2 I2 110.249(4) . . ?
I5 Cu2 I3 113.114(4) . . ?
I5 Cu2 I4 118.506(4) . . ?
Cu1 Cu3 I1 56.761(4) . . ?
Cu1 Cu3 I3 59.517(4) . . ?
Cu1 Cu3 I4 82.993(4) . . ?
Cu1' Cu3 Cu1 19.845(19) . . ?
Cu1' Cu3 I1 58.169(15) . . ?
Cu1' Cu3 I3 75.289(18) . . ?
Cu1' Cu3 I4 66.870(17) . . ?
Cu1' Cu3 I6 171.824(15) . . ?
I1 Cu3 I3 102.144(4) . . ?
I4 Cu3 I1 111.902(4) . . ?
I4 Cu3 I3 99.463(4) . . ?
I6 Cu3 Cu1 159.630(6) . . ?
I6 Cu3 I1 114.026(4) . . ?
I6 Cu3 I3 110.171(4) . . ?
I6 Cu3 I4 117.005(4) . . ?
Cu2 Cu1' Cu3 88.01(2) . . ?
Cu2 Cu1' I1 150.32(3) . . ?
Cu2 Cu1' I2 68.640(17) . . ?
Cu2 Cu1' I4 59.678(14) . . ?
Cu3 Cu1' I1 65.424(16) . . ?
Cu3 Cu1' I2 153.20(3) . . ?
Cu3 Cu1' I4 59.900(15) . . ?
I1 Cu1' I4 112.07(2) . . ?
I2 Cu1' I1 132.40(3) . . ?
I2 Cu1' I4 114.17(2) . . ?
Cu1 I1 Cu3 58.458(4) . . ?
Cu1 I1 Cu1' 19.893(19) . . ?
Cu1' I1 Cu3 56.406(15) . . ?
Cu1 I2 Cu2 57.118(4) . . ?
Cu1' I2 Cu1 20.022(19) . . ?
Cu1' I2 Cu2 54.774(15) . . ?
Cu1 I3 Cu2 55.061(4) . . ?
Cu1 I3 Cu3 55.332(4) . . ?
Cu3 I3 Cu2 74.741(4) . . ?
Cu2 I4 Cu3 79.713(4) . . ?
Cu2 I4 Cu1' 52.495(14) . . ?
Cu3 I4 Cu1' 53.230(14) . . ?
C1 C2 C3 112.04(7) . . ?
C4 C3 C2 111.45(6) . . ?
C3 C4 N1 115.29(6) . . ?
N1 C5 C6 109.24(6) . . ?
N2 C6 C5 109.88(5) . . ?
N1 C7 C8 109.57(6) . . ?
N2 C8 C7 108.64(6) . . ?
N1 C9 C10 110.00(6) . . ?
N2 C10 C9 108.91(6) . . ?
C12 C11 N2 115.03(6) . . ?
C11 C12 C13 110.52(6) . . ?
C14 C13 C12 112.24(6) . . ?
C15 C16 C17 113.73(8) . . ?
C18 C17 C16 109.72(7) . . ?
C17 C18 N3 115.91(8) . . ?
C17 C18 N4 115.91(8) . 3_566 ?
N3 C18 N4 0.00(9) . 3_566 ?
C4 N1 C7 113.04(5) . . ?
C4 N1 C9 109.42(5) . . ?
C5 N1 C4 111.29(6) . . ?
C5 N1 C7 107.97(5) . . ?
C5 N1 C9 107.56(6) . . ?
C9 N1 C7 107.34(6) . . ?
C6 N2 C10 107.83(5) . . ?
C6 N2 C11 110.01(5) . . ?
C8 N2 C6 108.91(5) . . ?
C8 N2 C10 107.79(5) . . ?
C8 N2 C11 109.65(5) . . ?
C10 N2 C11 112.55(6) . . ?
C18 N3 C21 111.94(10) . . ?
C19 N3 C18 114.80(10) . . ?
C19 N3 C21 102.05(11) . . ?
C23 N3 C18 110.32(10) . . ?
C23 N3 C19 108.73(11) . . ?
C23 N3 C21 108.58(11) . . ?
N3 C19 C20 110.43(12) . . ?
N4 C22 C21 106.05(13) . . ?
C22 C21 N3 111.79(12) . . ?
N4 C20 C19 108.80(12) . . ?
N3 C23 C24 113.03(11) . . ?
N4 C24 C23 105.77(10) . . ?
C22 N4 C18 105.84(11) . 3_566 ?
C22 N4 C20 113.06(12) . . ?
C22 N4 C24 112.46(11) . . ?
C20 N4 C18 104.49(10) . 3_566 ?
C20 N4 C24 108.85(12) . . ?
C24 N4 C18 111.87(10) . 3_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 Cu1' Cu3 -84.77(4) . . . . ?
Cu1 Cu2 Cu1' I1 -59.11(6) . . . . ?
Cu1 Cu2 Cu1' I2 81.78(4) . . . . ?
Cu1 Cu2 Cu1' I4 -140.65(5) . . . . ?
Cu1 Cu2 I2 Cu1' -24.06(2) . . . . ?
Cu1 Cu2 I3 Cu3 58.085(4) . . . . ?
Cu1 Cu2 I4 Cu3 -38.532(4) . . . . ?
Cu1 Cu2 I4 Cu1' 12.593(19) . . . . ?
Cu1 Cu3 Cu1' Cu2 86.76(5) . . . . ?
Cu1 Cu3 Cu1' I1 -79.60(4) . . . . ?
Cu1 Cu3 Cu1' I2 58.06(7) . . . . ?
Cu1 Cu3 Cu1' I4 142.45(5) . . . . ?
Cu1 Cu3 I1 Cu1' 23.53(2) . . . . ?
Cu1 Cu3 I3 Cu2 -57.784(4) . . . . ?
Cu1 Cu3 I4 Cu2 38.410(4) . . . . ?
Cu1 Cu3 I4 Cu1' -12.033(19) . . . . ?
Cu2 Cu1 Cu3 Cu1' -74.31(4) . . . . ?
Cu2 Cu1 Cu3 I1 -161.923(6) . . . . ?
Cu2 Cu1 Cu3 I3 65.416(4) . . . . ?
Cu2 Cu1 Cu3 I4 -39.926(4) . . . . ?
Cu2 Cu1 Cu3 I6 129.576(15) . . . . ?
Cu2 Cu1 I1 Cu3 32.091(10) . . . . ?
Cu2 Cu1 I1 Cu1' -45.69(4) . . . . ?
Cu2 Cu1 I2 Cu1' 76.59(4) . . . . ?
Cu2 Cu1 I3 Cu3 -95.326(5) . . . . ?
Cu2 Cu1' I1 Cu1 61.01(7) . . . . ?
Cu2 Cu1' I1 Cu3 -28.41(6) . . . . ?
Cu2 Cu1' I2 Cu1 -89.80(4) . . . . ?
Cu2 Cu1' I4 Cu3 107.01(2) . . . . ?
Cu3 Cu1 Cu2 Cu1' 76.52(4) . . . . ?
Cu3 Cu1 Cu2 I2 161.253(6) . . . . ?
Cu3 Cu1 Cu2 I3 -65.223(4) . . . . ?
Cu3 Cu1 Cu2 I4 40.303(4) . . . . ?
Cu3 Cu1 Cu2 I5 -141.741(13) . . . . ?
Cu3 Cu1 I1 Cu1' -77.78(4) . . . . ?
Cu3 Cu1 I2 Cu2 -34.710(10) . . . . ?
Cu3 Cu1 I2 Cu1' 41.87(4) . . . . ?
Cu3 Cu1 I3 Cu2 95.326(5) . . . . ?
Cu3 Cu1' I1 Cu1 89.43(4) . . . . ?
Cu3 Cu1' I2 Cu1 -58.78(7) . . . . ?
Cu3 Cu1' I2 Cu2 31.02(6) . . . . ?
Cu3 Cu1' I4 Cu2 -107.01(2) . . . . ?
Cu1' Cu2 I2 Cu1 24.06(2) . . . . ?
Cu1' Cu2 I3 Cu1 -12.606(17) . . . . ?
Cu1' Cu2 I3 Cu3 45.479(17) . . . . ?
Cu1' Cu2 I4 Cu3 -51.125(19) . . . . ?
Cu1' Cu3 I1 Cu1 -23.53(2) . . . . ?
Cu1' Cu3 I3 Cu1 13.114(16) . . . . ?
Cu1' Cu3 I3 Cu2 -44.670(16) . . . . ?
Cu1' Cu3 I4 Cu2 50.443(18) . . . . ?
I1 Cu1 Cu2 Cu1' 47.63(4) . . . . ?
I1 Cu1 Cu2 I2 132.372(12) . . . . ?
I1 Cu1 Cu2 I3 -94.104(10) . . . . ?
I1 Cu1 Cu2 I4 11.422(11) . . . . ?
I1 Cu1 Cu2 I5 -170.622(10) . . . . ?
I1 Cu1 Cu3 Cu1' 87.61(4) . . . . ?
I1 Cu1 Cu3 I3 -132.661(5) . . . . ?
I1 Cu1 Cu3 I4 121.998(4) . . . . ?
I1 Cu1 Cu3 I6 -68.500(16) . . . . ?
I1 Cu1 I2 Cu2 -144.133(9) . . . . ?
I1 Cu1 I2 Cu1' -67.55(4) . . . . ?
I1 Cu1 I3 Cu2 141.247(7) . . . . ?
I1 Cu1 I3 Cu3 45.921(5) . . . . ?
I1 Cu3 Cu1' Cu2 166.36(3) . . . . ?
I1 Cu3 Cu1' I2 137.66(8) . . . . ?
I1 Cu3 Cu1' I4 -137.952(19) . . . . ?
I1 Cu3 I3 Cu1 -38.987(4) . . . . ?
I1 Cu3 I3 Cu2 -96.771(4) . . . . ?
I1 Cu3 I4 Cu2 88.272(5) . . . . ?
I1 Cu3 I4 Cu1' 37.828(19) . . . . ?
I1 Cu1' I2 Cu1 65.18(5) . . . . ?
I1 Cu1' I2 Cu2 154.98(6) . . . . ?
I1 Cu1' I4 Cu2 -148.10(4) . . . . ?
I1 Cu1' I4 Cu3 -41.089(18) . . . . ?
I2 Cu1 Cu2 Cu1' -84.74(4) . . . . ?
I2 Cu1 Cu2 I3 133.524(4) . . . . ?
I2 Cu1 Cu2 I4 -120.950(4) . . . . ?
I2 Cu1 Cu2 I5 57.006(14) . . . . ?
I2 Cu1 Cu3 Cu1' -42.57(4) . . . . ?
I2 Cu1 Cu3 I1 -130.186(12) . . . . ?
I2 Cu1 Cu3 I3 97.153(11) . . . . ?
I2 Cu1 Cu3 I4 -8.188(11) . . . . ?
I2 Cu1 Cu3 I6 161.313(11) . . . . ?
I2 Cu1 I1 Cu3 144.163(9) . . . . ?
I2 Cu1 I1 Cu1' 66.38(4) . . . . ?
I2 Cu1 I3 Cu2 -46.988(5) . . . . ?
I2 Cu1 I3 Cu3 -142.314(7) . . . . ?
I2 Cu2 Cu1' Cu3 -166.56(3) . . . . ?
I2 Cu2 Cu1' I1 -140.90(8) . . . . ?
I2 Cu2 Cu1' I4 137.569(19) . . . . ?
I2 Cu2 I3 Cu1 37.975(4) . . . . ?
I2 Cu2 I3 Cu3 96.060(4) . . . . ?
I2 Cu2 I4 Cu3 -88.306(4) . . . . ?
I2 Cu2 I4 Cu1' -37.181(19) . . . . ?
I2 Cu1' I1 Cu1 -66.29(5) . . . . ?
I2 Cu1' I1 Cu3 -155.72(5) . . . . ?
I2 Cu1' I4 Cu2 43.531(19) . . . . ?
I2 Cu1' I4 Cu3 150.54(4) . . . . ?
I3 Cu1 Cu2 Cu1' 141.74(4) . . . . ?
I3 Cu1 Cu2 I2 -133.524(4) . . . . ?
I3 Cu1 Cu2 I4 105.525(4) . . . . ?
I3 Cu1 Cu2 I5 -76.518(14) . . . . ?
I3 Cu1 Cu3 Cu1' -139.73(4) . . . . ?
I3 Cu1 Cu3 I1 132.661(5) . . . . ?
I3 Cu1 Cu3 I4 -105.342(4) . . . . ?
I3 Cu1 Cu3 I6 64.160(16) . . . . ?
I3 Cu1 I1 Cu3 -46.100(5) . . . . ?
I3 Cu1 I1 Cu1' -123.88(4) . . . . ?
I3 Cu1 I2 Cu2 46.295(4) . . . . ?
I3 Cu1 I2 Cu1' 122.88(4) . . . . ?
I3 Cu2 Cu1' Cu3 -51.353(16) . . . . ?
I3 Cu2 Cu1' I1 -25.70(6) . . . . ?
I3 Cu2 Cu1' I2 115.204(16) . . . . ?
I3 Cu2 Cu1' I4 -107.228(9) . . . . ?
I3 Cu2 I2 Cu1 -39.766(4) . . . . ?
I3 Cu2 I2 Cu1' -63.83(2) . . . . ?
I3 Cu2 I4 Cu3 19.016(3) . . . . ?
I3 Cu2 I4 Cu1' 70.141(19) . . . . ?
I3 Cu3 Cu1' Cu2 51.593(16) . . . . ?
I3 Cu3 Cu1' I1 -114.771(15) . . . . ?
I3 Cu3 Cu1' I2 22.89(7) . . . . ?
I3 Cu3 Cu1' I4 107.278(9) . . . . ?
I3 Cu3 I1 Cu1 40.409(4) . . . . ?
I3 Cu3 I1 Cu1' 63.94(2) . . . . ?
I3 Cu3 I4 Cu2 -18.999(3) . . . . ?
I3 Cu3 I4 Cu1' -69.442(19) . . . . ?
I4 Cu2 Cu1' Cu3 55.875(15) . . . . ?
I4 Cu2 Cu1' I1 81.53(7) . . . . ?
I4 Cu2 Cu1' I2 -137.569(19) . . . . ?
I4 Cu2 I2 Cu1 66.163(5) . . . . ?
I4 Cu2 I2 Cu1' 42.10(2) . . . . ?
I4 Cu2 I3 Cu1 -76.524(5) . . . . ?
I4 Cu2 I3 Cu3 -18.439(3) . . . . ?
I4 Cu3 Cu1' Cu2 -55.685(15) . . . . ?
I4 Cu3 Cu1' I1 137.952(19) . . . . ?
I4 Cu3 Cu1' I2 -84.39(7) . . . . ?
I4 Cu3 I1 Cu1 -65.123(5) . . . . ?
I4 Cu3 I1 Cu1' -41.59(2) . . . . ?
I4 Cu3 I3 Cu1 76.017(4) . . . . ?
I4 Cu3 I3 Cu2 18.233(3) . . . . ?
I4 Cu1' I1 Cu1 128.13(6) . . . . ?
I4 Cu1' I1 Cu3 38.700(15) . . . . ?
I4 Cu1' I2 Cu1 -129.47(6) . . . . ?
I4 Cu1' I2 Cu2 -39.671(16) . . . . ?
I5 Cu2 Cu1' Cu3 176.13(6) . . . . ?
I5 Cu2 Cu1' I1 -158.21(3) . . . . ?
I5 Cu2 Cu1' I2 -17.31(9) . . . . ?
I5 Cu2 Cu1' I4 120.26(8) . . . . ?
I5 Cu2 I2 Cu1 -160.251(6) . . . . ?
I5 Cu2 I2 Cu1' 175.69(2) . . . . ?
I5 Cu2 I3 Cu1 156.444(6) . . . . ?
I5 Cu2 I3 Cu3 -145.471(5) . . . . ?
I5 Cu2 I4 Cu3 142.347(5) . . . . ?
I5 Cu2 I4 Cu1' -166.528(19) . . . . ?
I6 Cu3 Cu1' Cu2 -175.61(12) . . . . ?
I6 Cu3 Cu1' I1 18.03(15) . . . . ?
I6 Cu3 Cu1' I2 155.69(8) . . . . ?
I6 Cu3 Cu1' I4 -119.93(13) . . . . ?
I6 Cu3 I1 Cu1 159.232(7) . . . . ?
I6 Cu3 I1 Cu1' -177.24(2) . . . . ?
I6 Cu3 I3 Cu1 -160.503(6) . . . . ?
I6 Cu3 I3 Cu2 141.713(4) . . . . ?
I6 Cu3 I4 Cu2 -137.508(5) . . . . ?
I6 Cu3 I4 Cu1' 172.049(19) . . . . ?
C1 C2 C3 C4 -172.58(7) . . . . ?
C2 C3 C4 N1 -174.92(6) . . . . ?
C3 C4 N1 C5 72.72(8) . . . . ?
C3 C4 N1 C7 -48.98(8) . . . . ?
C3 C4 N1 C9 -168.54(6) . . . . ?
C5 C6 N2 C8 70.16(7) . . . . ?
C5 C6 N2 C10 -46.55(7) . . . . ?
C5 C6 N2 C11 -169.64(6) . . . . ?
C6 C5 N1 C4 -170.34(5) . . . . ?
C6 C5 N1 C7 -45.73(7) . . . . ?
C6 C5 N1 C9 69.82(7) . . . . ?
C7 C8 N2 C6 -45.14(7) . . . . ?
C7 C8 N2 C10 71.59(7) . . . . ?
C7 C8 N2 C11 -165.57(6) . . . . ?
C8 C7 N1 C4 -166.09(6) . . . . ?
C8 C7 N1 C5 70.36(7) . . . . ?
C8 C7 N1 C9 -45.34(7) . . . . ?
C9 C10 N2 C6 69.62(7) . . . . ?
C9 C10 N2 C8 -47.82(8) . . . . ?
C9 C10 N2 C11 -168.86(6) . . . . ?
C10 C9 N1 C4 -167.54(6) . . . . ?
C10 C9 N1 C5 -46.51(7) . . . . ?
C10 C9 N1 C7 69.45(7) . . . . ?
C11 C12 C13 C14 -173.42(7) . . . . ?
C12 C11 N2 C6 77.78(7) . . . . ?
C12 C11 N2 C8 -162.46(6) . . . . ?
C12 C11 N2 C10 -42.49(8) . . . . ?
C15 C16 C17 C18 -176.06(8) . . . . ?
C16 C17 C18 N3 -175.17(8) . . . . ?
C16 C17 C18 N4 -175.17(8) . . . 3_566 ?
C17 C18 N3 C19 -28.26(14) . . . . ?
C17 C18 N3 C21 -143.99(10) . . . . ?
C17 C18 N3 C23 94.98(12) . . . . ?
C18 N3 C19 C20 -173.88(12) . . . . ?
C18 N3 C21 C22 -167.75(11) . . . . ?
C18 N3 C23 C24 -177.27(10) . . . . ?
N1 C5 C6 N2 -20.32(8) . . . . ?
N1 C7 C8 N2 -21.19(8) . . . . ?
N1 C9 C10 N2 -20.00(8) . . . . ?
N2 C11 C12 C13 -178.33(6) . . . . ?
N3 C19 C20 N4 -7.02(18) . . . . ?
N3 C23 C24 N4 -11.32(16) . . . . ?
C19 N3 C21 C22 68.99(15) . . . . ?
C19 N3 C23 C24 -50.55(15) . . . . ?
C19 C20 N4 C18 -176.93(12) . . . 3_566 ?
C19 C20 N4 C22 68.46(17) . . . . ?
C19 C20 N4 C24 -57.28(16) . . . . ?
C21 N3 C19 C20 -52.58(15) . . . . ?
C21 N3 C23 C24 59.72(15) . . . . ?
C21 C22 N4 C18 -166.31(11) . . . 3_566 ?
C21 C22 N4 C20 -52.51(16) . . . . ?
C21 C22 N4 C24 71.26(15) . . . . ?
C23 N3 C19 C20 62.03(16) . . . . ?
C23 N3 C21 C22 -45.73(16) . . . . ?
C23 C24 N4 C18 -176.82(10) . . . 3_566 ?
C23 C24 N4 C22 -57.86(15) . . . . ?
C23 C24 N4 C20 68.22(14) . . . . ?
N4 C18 N3 C19 -175(100) 3_566 . . . ?
N4 C18 N3 C21 69(100) 3_566 . . . ?
N4 C18 N3 C23 -52(100) 3_566 . . . ?
N4 C22 C21 N3 -16.15(16) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150k
_database_code_depnum_ccdc_archive 'CCDC 1046195'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_date             2015-01-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cu3 I6, 1.5(C14 H30 N2)'
_chemical_formula_sum            'C18 H42 Cu3 I6 N3'
_chemical_formula_weight         1252.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.5342(4)
_cell_length_b                   31.3102(12)
_cell_length_c                   13.3245(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3560.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3996
_cell_measurement_temperature    152(20)
_cell_measurement_theta_max      30.0100
_cell_measurement_theta_min      3.1170
_exptl_absorpt_coefficient_mu    6.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56556
_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            yellow
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9619
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_diffrn_ambient_temperature      152(20)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.7636
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   11.00   37.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9850  -19.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   93.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       21.9850   38.0000  150.0000 96

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   17.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2975  -99.0000  -90.0000 42
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0013234000
_diffrn_orient_matrix_UB_12      -0.0125008000
_diffrn_orient_matrix_UB_13      -0.0443851000
_diffrn_orient_matrix_UB_21      0.0006041000
_diffrn_orient_matrix_UB_22      -0.0188954000
_diffrn_orient_matrix_UB_23      0.0293819000
_diffrn_orient_matrix_UB_31      -0.0830881000
_diffrn_orient_matrix_UB_32      -0.0003398000
_diffrn_orient_matrix_UB_33      -0.0004711000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5461
_reflns_number_total             5767
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.57(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0332
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.185
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+24.1338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0706
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75758(7) 0.365688(16) 0.61064(4) 0.03979(16) Uani 0.7333(8) 1 d P A 1
Cu2 Cu 0.80365(5) 0.292869(12) 0.53362(3) 0.03993(11) Uani 1 1 d . . .
Cu3 Cu 0.81044(5) 0.394308(12) 0.43500(3) 0.04101(11) Uani 1 1 d . . .
Cu1' Cu 0.8608(2) 0.36379(5) 0.60396(12) 0.0443(5) Uani 0.2667(8) 1 d P A 2
I1 I 0.81901(4) 0.443649(7) 0.601959(15) 0.05595(8) Uani 1 1 d . A .
I2 I 0.81203(2) 0.309169(6) 0.739258(12) 0.02696(5) Uani 1 1 d . A .
I3 I 0.54880(2) 0.342250(6) 0.469068(13) 0.02624(5) Uani 1 1 d . A .
I4 I 1.03685(2) 0.334200(6) 0.441180(13) 0.02691(5) Uani 1 1 d . A .
I5 I 0.771680(19) 0.212989(6) 0.501258(14) 0.02744(5) Uani 1 1 d . A .
I6 I 0.78138(3) 0.435671(6) 0.272749(14) 0.03831(5) Uani 1 1 d . A .
C1 C 0.7817(4) 0.90004(10) 0.7273(3) 0.0597(12) Uani 1 1 d . . .
H1A H 0.8717 0.8903 0.6906 0.090 Uiso 1 1 calc R . .
H1B H 0.8130 0.9086 0.7935 0.090 Uiso 1 1 calc R . .
H1C H 0.7355 0.9239 0.6931 0.090 Uiso 1 1 calc R . .
C2 C 0.6624(3) 0.86398(9) 0.7346(2) 0.0380(9) Uani 1 1 d . . .
H2A H 0.5749 0.8731 0.7758 0.046 Uiso 1 1 calc R . .
H2B H 0.6225 0.8575 0.6681 0.046 Uiso 1 1 calc R . .
C3 C 0.7340(3) 0.82438(9) 0.7793(2) 0.0316(8) Uani 1 1 d . . .
H3A H 0.7598 0.8296 0.8491 0.038 Uiso 1 1 calc R . .
H3B H 0.8302 0.8176 0.7440 0.038 Uiso 1 1 calc R . .
C4 C 0.6214(3) 0.78675(9) 0.7721(2) 0.0272(8) Uani 1 1 d . . .
H4A H 0.5225 0.7950 0.8024 0.033 Uiso 1 1 calc R . .
H4B H 0.6017 0.7808 0.7018 0.033 Uiso 1 1 calc R . .
C5 C 0.6720(3) 0.74993(9) 0.93579(19) 0.0284(8) Uani 1 1 d . . .
H5A H 0.7245 0.7759 0.9570 0.034 Uiso 1 1 calc R . .
H5B H 0.5639 0.7513 0.9581 0.034 Uiso 1 1 calc R . .
C6 C 0.7512(3) 0.71182(8) 0.98164(18) 0.0240(7) Uani 1 1 d . . .
H6A H 0.6933 0.7025 1.0404 0.029 Uiso 1 1 calc R . .
H6B H 0.8563 0.7195 1.0027 0.029 Uiso 1 1 calc R . .
C7 C 0.8401(3) 0.73337(9) 0.7920(2) 0.0313(8) Uani 1 1 d . . .
H7A H 0.9154 0.7526 0.8227 0.038 Uiso 1 1 calc R . .
H7B H 0.8511 0.7356 0.7197 0.038 Uiso 1 1 calc R . .
C8 C 0.8741(3) 0.68750(9) 0.82498(19) 0.0221(7) Uani 1 1 d . . .
H8A H 0.8626 0.6682 0.7686 0.027 Uiso 1 1 calc R . .
H8B H 0.9805 0.6853 0.8500 0.027 Uiso 1 1 calc R . .
C9 C 0.5687(3) 0.71024(9) 0.7944(2) 0.0326(8) Uani 1 1 d . . .
H9A H 0.5834 0.7028 0.7243 0.039 Uiso 1 1 calc R . .
H9B H 0.4611 0.7195 0.8031 0.039 Uiso 1 1 calc R . .
C10 C 0.5989(3) 0.67102(9) 0.8594(2) 0.0230(7) Uani 1 1 d . . .
H10A H 0.5194 0.6687 0.9111 0.028 Uiso 1 1 calc R . .
H10B H 0.5957 0.6454 0.8186 0.028 Uiso 1 1 calc R . .
C11 C 0.8135(3) 0.63401(8) 0.9581(2) 0.0263(7) Uani 1 1 d . . .
H11A H 0.8486 0.6143 0.9066 0.032 Uiso 1 1 calc R . .
H11B H 0.9026 0.6403 1.0007 0.032 Uiso 1 1 calc R . .
C12 C 0.6899(3) 0.61236(10) 1.0203(2) 0.0331(8) Uani 1 1 d . . .
H12A H 0.6018 0.6047 0.9780 0.040 Uiso 1 1 calc R . .
H12B H 0.6527 0.6318 1.0717 0.040 Uiso 1 1 calc R . .
C13 C 0.7571(4) 0.57213(10) 1.0697(2) 0.0445(10) Uani 1 1 d . . .
H13A H 0.8075 0.5547 1.0188 0.053 Uiso 1 1 calc R . .
H13B H 0.8362 0.5804 1.1182 0.053 Uiso 1 1 calc R . .
C14 C 0.6330(4) 0.54619(12) 1.1214(3) 0.0551(12) Uani 1 1 d . . .
H14A H 0.5560 0.5373 1.0732 0.083 Uiso 1 1 calc R . .
H14B H 0.5836 0.5632 1.1723 0.083 Uiso 1 1 calc R . .
H14C H 0.6800 0.5215 1.1517 0.083 Uiso 1 1 calc R . .
C15 C 0.2083(6) 0.56956(14) 0.9367(3) 0.0884(16) Uani 1 1 d . . .
H15A H 0.1056 0.5570 0.9346 0.133 Uiso 1 1 calc R . .
H15B H 0.2063 0.5945 0.9785 0.133 Uiso 1 1 calc R . .
H15C H 0.2814 0.5493 0.9636 0.133 Uiso 1 1 calc R . .
C16 C 0.2574(5) 0.58183(11) 0.8326(3) 0.0561(12) Uani 1 1 d . . .
H16A H 0.3620 0.5939 0.8352 0.067 Uiso 1 1 calc R . .
H16B H 0.1873 0.6038 0.8079 0.067 Uiso 1 1 calc R . .
C17 C 0.2569(4) 0.54419(10) 0.7581(2) 0.0450(10) Uani 1 1 d . . .
H17A H 0.3223 0.5214 0.7839 0.054 Uiso 1 1 calc R . .
H17B H 0.1511 0.5333 0.7511 0.054 Uiso 1 1 calc R . .
C18 C 0.3165(4) 0.55807(10) 0.6584(2) 0.0425(10) Uani 1 1 d . . .
H18A H 0.4240 0.5675 0.6669 0.051 Uiso 1 1 calc R . .
H18B H 0.2560 0.5827 0.6374 0.051 Uiso 1 1 calc R . .
N1 N 0.6778(3) 0.74620(7) 0.82182(16) 0.0236(6) Uani 1 1 d . . .
N2 N 0.7591(2) 0.67604(7) 0.90657(15) 0.0209(6) Uani 1 1 d . . .
N3 N 0.3130(5) 0.52572(14) 0.5742(3) 0.0242(12) Uani 0.50 1 d P . -1
C19 C 0.3276(8) 0.48000(18) 0.6101(5) 0.0376(18) Uani 0.50 1 d P . -1
H19A H 0.2394 0.4731 0.6530 0.045 Uiso 0.50 1 calc PR . -1
H19B H 0.4228 0.4768 0.6491 0.045 Uiso 0.50 1 calc PR . -1
C22 C 0.4417(6) 0.50222(18) 0.4109(4) 0.0300(11) Uani 0.50 1 d P . -1
H22A H 0.4232 0.5200 0.3525 0.036 Uiso 0.50 1 calc PR . -1
H22B H 0.5363 0.4858 0.3995 0.036 Uiso 0.50 1 calc PR . -1
C21 C 0.4610(6) 0.52953(17) 0.5017(4) 0.0300(11) Uani 0.50 1 d P . -1
H21A H 0.4741 0.5591 0.4813 0.036 Uiso 0.50 1 calc PR . -1
H21B H 0.5547 0.5209 0.5376 0.036 Uiso 0.50 1 calc PR . -1
C20 C 0.3313(8) 0.44947(16) 0.5213(4) 0.0394(18) Uani 0.50 1 d P . -1
H20A H 0.4300 0.4341 0.5204 0.047 Uiso 0.50 1 calc PR . -1
H20B H 0.2472 0.4288 0.5273 0.047 Uiso 0.50 1 calc PR . -1
C23 C 0.1717(5) 0.52999(17) 0.5165(4) 0.0222(10) Uani 0.50 1 d P . -1
H23A H 0.1684 0.5584 0.4878 0.027 Uiso 0.50 1 calc PR . -1
H23B H 0.0826 0.5271 0.5611 0.027 Uiso 0.50 1 calc PR . -1
C24 C 0.1562(5) 0.49743(18) 0.4323(4) 0.0222(10) Uani 0.50 1 d P . -1
H24A H 0.1327 0.5116 0.3694 0.027 Uiso 0.50 1 calc PR . -1
H24B H 0.0727 0.4774 0.4470 0.027 Uiso 0.50 1 calc PR . -1
N4 N 0.3128(5) 0.47430(14) 0.4257(3) 0.0243(13) Uani 0.50 1 d P . -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu2 2.5310(6) . ?
Cu1 Cu3 2.5462(6) . ?
Cu1 I1 2.4993(5) . ?
Cu1 I2 2.5069(5) . ?
Cu1 I3 2.6966(6) . ?
Cu2 Cu1' 2.4589(15) . ?
Cu2 I2 2.7881(4) . ?
Cu2 I3 2.8037(4) . ?
Cu2 I4 2.6744(4) . ?
Cu2 I5 2.5526(4) . ?
Cu3 Cu1' 2.4831(16) . ?
Cu3 I1 2.7094(4) . ?
Cu3 I3 2.8015(5) . ?
Cu3 I4 2.6986(5) . ?
Cu3 I6 2.5323(4) . ?
Cu1' I1 2.5259(15) . ?
Cu1' I2 2.5194(15) . ?
Cu1' I4 2.7965(16) . ?
C1 C2 1.523(4) . ?
C2 C3 1.505(4) . ?
C3 C4 1.523(4) . ?
C4 N1 1.511(4) . ?
C5 C6 1.501(4) . ?
C5 N1 1.524(3) . ?
C6 N2 1.503(3) . ?
C7 C8 1.530(4) . ?
C7 N1 1.496(3) . ?
C8 N2 1.508(3) . ?
C9 C10 1.525(4) . ?
C9 N1 1.506(4) . ?
C10 N2 1.513(3) . ?
C11 C12 1.503(4) . ?
C11 N2 1.555(3) . ?
C12 C13 1.532(4) . ?
C13 C14 1.502(5) . ?
C15 C16 1.499(5) . ?
C16 C17 1.540(5) . ?
C17 C18 1.487(4) . ?
C18 N3 1.512(5) . ?
C18 N4 1.511(5) 3_566 ?
N3 C19 1.514(7) . ?
N3 C21 1.595(7) . ?
N3 C23 1.436(6) . ?
C19 C20 1.521(8) . ?
C22 C21 1.491(8) . ?
C22 N4 1.418(7) . ?
C20 N4 1.500(7) . ?
C23 C24 1.522(8) . ?
C24 N4 1.523(6) . ?
N4 C18 1.511(5) 3_566 ?

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
Cu2 Cu1 Cu3 85.23(2) . . ?
Cu2 Cu1 I3 64.777(16) . . ?
Cu3 Cu1 I3 64.525(16) . . ?
I1 Cu1 Cu2 145.94(3) . . ?
I1 Cu1 Cu3 64.951(16) . . ?
I1 Cu1 I2 133.01(2) . . ?
I1 Cu1 I3 111.84(2) . . ?
I2 Cu1 Cu2 67.201(16) . . ?
I2 Cu1 Cu3 147.56(3) . . ?
I2 Cu1 I3 114.12(2) . . ?
Cu1 Cu2 I2 55.987(14) . . ?
Cu1 Cu2 I3 60.470(16) . . ?
Cu1 Cu2 I4 82.325(18) . . ?
Cu1 Cu2 I5 159.15(2) . . ?
Cu1' Cu2 Cu1 20.41(4) . . ?
Cu1' Cu2 I2 56.98(4) . . ?
Cu1' Cu2 I3 76.86(4) . . ?
Cu1' Cu2 I4 65.86(4) . . ?
Cu1' Cu2 I5 166.02(4) . . ?
I2 Cu2 I3 102.735(14) . . ?
I4 Cu2 I2 110.179(15) . . ?
I4 Cu2 I3 99.737(13) . . ?
I5 Cu2 I2 110.372(14) . . ?
I5 Cu2 I3 113.929(16) . . ?
I5 Cu2 I4 118.415(16) . . ?
Cu1 Cu3 I1 56.688(14) . . ?
Cu1 Cu3 I3 60.339(16) . . ?
Cu1 Cu3 I4 81.568(17) . . ?
Cu1' Cu3 Cu1 20.27(4) . . ?
Cu1' Cu3 I1 58.02(4) . . ?
Cu1' Cu3 I3 76.53(4) . . ?
Cu1' Cu3 I4 65.17(4) . . ?
Cu1' Cu3 I6 171.03(4) . . ?
I1 Cu3 I3 102.722(15) . . ?
I4 Cu3 I1 110.687(16) . . ?
I4 Cu3 I3 99.207(13) . . ?
I6 Cu3 Cu1 161.32(2) . . ?
I6 Cu3 I1 114.331(15) . . ?
I6 Cu3 I3 110.967(16) . . ?
I6 Cu3 I4 116.925(16) . . ?
Cu2 Cu1' Cu3 88.15(5) . . ?
Cu2 Cu1' I1 149.54(7) . . ?
Cu2 Cu1' I2 68.11(4) . . ?
Cu2 Cu1' I4 60.78(4) . . ?
Cu3 Cu1' I1 65.48(4) . . ?
Cu3 Cu1' I2 151.82(8) . . ?
Cu3 Cu1' I4 61.14(4) . . ?
I1 Cu1' I4 113.30(6) . . ?
I2 Cu1' I1 131.01(7) . . ?
I2 Cu1' I4 114.76(6) . . ?
Cu1 I1 Cu3 58.361(15) . . ?
Cu1 I1 Cu1' 20.32(4) . . ?
Cu1' I1 Cu3 56.50(4) . . ?
Cu1 I2 Cu2 56.812(14) . . ?
Cu1 I2 Cu1' 20.33(4) . . ?
Cu1' I2 Cu2 54.92(4) . . ?
Cu1 I3 Cu2 54.753(14) . . ?
Cu1 I3 Cu3 55.136(14) . . ?
Cu3 I3 Cu2 75.657(13) . . ?
Cu2 I4 Cu3 79.553(13) . . ?
Cu2 I4 Cu1' 53.36(3) . . ?
Cu3 I4 Cu1' 53.69(3) . . ?
C3 C2 C1 111.4(3) . . ?
C2 C3 C4 110.9(2) . . ?
N1 C4 C3 115.0(2) . . ?
C6 C5 N1 109.3(2) . . ?
C5 C6 N2 110.0(2) . . ?
N1 C7 C8 110.5(2) . . ?
N2 C8 C7 107.9(2) . . ?
N1 C9 C10 111.1(2) . . ?
N2 C10 C9 107.8(2) . . ?
C12 C11 N2 114.6(2) . . ?
C11 C12 C13 110.2(2) . . ?
C14 C13 C12 112.2(3) . . ?
C15 C16 C17 113.5(3) . . ?
C18 C17 C16 110.5(3) . . ?
C17 C18 N3 117.4(3) . . ?
C17 C18 N4 117.4(3) . 3_566 ?
N4 C18 N3 0.1(3) 3_566 . ?
C4 N1 C5 111.2(2) . . ?
C7 N1 C4 113.8(2) . . ?
C7 N1 C5 108.4(2) . . ?
C7 N1 C9 107.9(2) . . ?
C9 N1 C4 109.0(2) . . ?
C9 N1 C5 106.2(2) . . ?
C6 N2 C8 109.37(19) . . ?
C6 N2 C10 108.27(19) . . ?
C6 N2 C11 110.52(18) . . ?
C8 N2 C10 108.23(19) . . ?
C8 N2 C11 108.99(19) . . ?
C10 N2 C11 111.4(2) . . ?
C18 N3 C19 113.4(4) . . ?
C18 N3 C21 112.5(4) . . ?
C19 N3 C21 101.3(4) . . ?
C23 N3 C18 110.6(4) . . ?
C23 N3 C19 109.0(4) . . ?
C23 N3 C21 109.5(4) . . ?
N3 C19 C20 110.5(5) . . ?
N4 C22 C21 109.1(4) . . ?
C22 C21 N3 111.1(4) . . ?
N4 C20 C19 109.4(4) . . ?
N3 C23 C24 113.9(4) . . ?
C23 C24 N4 106.5(4) . . ?
C18 N4 C24 112.3(4) 3_566 . ?
C22 N4 C18 107.1(4) . 3_566 ?
C22 N4 C20 110.8(4) . . ?
C22 N4 C24 113.3(4) . . ?
C20 N4 C18 106.3(4) . 3_566 ?
C20 N4 C24 106.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 Cu2 Cu1' Cu3 -84.03(11) . . . . ?
Cu1 Cu2 Cu1' I1 -54.94(13) . . . . ?
Cu1 Cu2 Cu1' I2 80.43(10) . . . . ?
Cu1 Cu2 Cu1' I4 -141.67(12) . . . . ?
Cu1 Cu2 I2 Cu1' -24.51(5) . . . . ?
Cu1 Cu2 I3 Cu3 57.195(17) . . . . ?
Cu1 Cu2 I4 Cu3 -39.568(17) . . . . ?
Cu1 Cu2 I4 Cu1' 12.61(4) . . . . ?
Cu1 Cu3 Cu1' Cu2 84.55(11) . . . . ?
Cu1 Cu3 Cu1' I1 -79.73(10) . . . . ?
Cu1 Cu3 Cu1' I2 52.79(14) . . . . ?
Cu1 Cu3 Cu1' I4 141.87(11) . . . . ?
Cu1 Cu3 I1 Cu1' 24.07(5) . . . . ?
Cu1 Cu3 I3 Cu2 -56.781(17) . . . . ?
Cu1 Cu3 I4 Cu2 39.373(17) . . . . ?
Cu1 Cu3 I4 Cu1' -12.49(4) . . . . ?
Cu2 Cu1 Cu3 Cu1' -75.92(10) . . . . ?
Cu2 Cu1 Cu3 I1 -163.07(3) . . . . ?
Cu2 Cu1 Cu3 I3 64.283(15) . . . . ?
Cu2 Cu1 Cu3 I4 -41.414(17) . . . . ?
Cu2 Cu1 Cu3 I6 130.79(6) . . . . ?
Cu2 Cu1 I1 Cu3 31.22(4) . . . . ?
Cu2 Cu1 I1 Cu1' -47.06(11) . . . . ?
Cu2 Cu1 I2 Cu1' 77.79(11) . . . . ?
Cu2 Cu1 I3 Cu3 -97.043(19) . . . . ?
Cu2 Cu1' I1 Cu1 56.35(14) . . . . ?
Cu2 Cu1' I1 Cu3 -32.28(13) . . . . ?
Cu2 Cu1' I2 Cu1 -88.30(11) . . . . ?
Cu2 Cu1' I4 Cu3 105.43(5) . . . . ?
Cu3 Cu1 Cu2 Cu1' 76.60(11) . . . . ?
Cu3 Cu1 Cu2 I2 162.50(2) . . . . ?
Cu3 Cu1 Cu2 I3 -64.037(16) . . . . ?
Cu3 Cu1 Cu2 I4 41.775(17) . . . . ?
Cu3 Cu1 Cu2 I5 -143.80(6) . . . . ?
Cu3 Cu1 I1 Cu1' -78.27(11) . . . . ?
Cu3 Cu1 I2 Cu2 -33.96(4) . . . . ?
Cu3 Cu1 I2 Cu1' 43.83(11) . . . . ?
Cu3 Cu1 I3 Cu2 97.043(19) . . . . ?
Cu3 Cu1' I1 Cu1 88.63(11) . . . . ?
Cu3 Cu1' I2 Cu1 -53.77(14) . . . . ?
Cu3 Cu1' I2 Cu2 34.54(13) . . . . ?
Cu3 Cu1' I4 Cu2 -105.43(5) . . . . ?
Cu1' Cu2 I2 Cu1 24.51(5) . . . . ?
Cu1' Cu2 I3 Cu1 -13.13(4) . . . . ?
Cu1' Cu2 I3 Cu3 44.07(4) . . . . ?
Cu1' Cu2 I4 Cu3 -52.18(4) . . . . ?
Cu1' Cu3 I1 Cu1 -24.07(5) . . . . ?
Cu1' Cu3 I3 Cu1 13.18(4) . . . . ?
Cu1' Cu3 I3 Cu2 -43.60(4) . . . . ?
Cu1' Cu3 I4 Cu2 51.86(4) . . . . ?
I1 Cu1 Cu2 Cu1' 48.49(11) . . . . ?
I1 Cu1 Cu2 I2 134.39(5) . . . . ?
I1 Cu1 Cu2 I3 -92.15(5) . . . . ?
I1 Cu1 Cu2 I4 13.67(5) . . . . ?
I1 Cu1 Cu2 I5 -171.91(4) . . . . ?
I1 Cu1 Cu3 Cu1' 87.14(11) . . . . ?
I1 Cu1 Cu3 I3 -132.651(19) . . . . ?
I1 Cu1 Cu3 I4 121.652(18) . . . . ?
I1 Cu1 Cu3 I6 -66.14(7) . . . . ?
I1 Cu1 I2 Cu2 -146.81(4) . . . . ?
I1 Cu1 I2 Cu1' -69.02(11) . . . . ?
I1 Cu1 I3 Cu2 142.92(3) . . . . ?
I1 Cu1 I3 Cu3 45.877(19) . . . . ?
I1 Cu3 Cu1' Cu2 164.28(7) . . . . ?
I1 Cu3 Cu1' I2 132.52(18) . . . . ?
I1 Cu3 Cu1' I4 -138.40(4) . . . . ?
I1 Cu3 I3 Cu1 -39.059(17) . . . . ?
I1 Cu3 I3 Cu2 -95.840(15) . . . . ?
I1 Cu3 I4 Cu2 88.873(17) . . . . ?
I1 Cu3 I4 Cu1' 37.01(4) . . . . ?
I1 Cu1' I2 Cu1 63.53(10) . . . . ?
I1 Cu1' I2 Cu2 151.84(12) . . . . ?
I1 Cu1' I4 Cu2 -146.56(8) . . . . ?
I1 Cu1' I4 Cu3 -41.13(4) . . . . ?
I2 Cu1 Cu2 Cu1' -85.89(11) . . . . ?
I2 Cu1 Cu2 I3 133.467(18) . . . . ?
I2 Cu1 Cu2 I4 -120.721(16) . . . . ?
I2 Cu1 Cu2 I5 53.70(6) . . . . ?
I2 Cu1 Cu3 Cu1' -44.80(11) . . . . ?
I2 Cu1 Cu3 I1 -131.95(5) . . . . ?
I2 Cu1 Cu3 I3 95.40(5) . . . . ?
I2 Cu1 Cu3 I4 -10.29(5) . . . . ?
I2 Cu1 Cu3 I6 161.91(5) . . . . ?
I2 Cu1 I1 Cu3 146.93(4) . . . . ?
I2 Cu1 I1 Cu1' 68.65(11) . . . . ?
I2 Cu1 I3 Cu2 -47.143(19) . . . . ?
I2 Cu1 I3 Cu3 -144.19(3) . . . . ?
I2 Cu2 Cu1' Cu3 -164.46(7) . . . . ?
I2 Cu2 Cu1' I1 -135.37(17) . . . . ?
I2 Cu2 Cu1' I4 137.91(4) . . . . ?
I2 Cu2 I3 Cu1 38.081(16) . . . . ?
I2 Cu2 I3 Cu3 95.277(14) . . . . ?
I2 Cu2 I4 Cu3 -88.960(15) . . . . ?
I2 Cu2 I4 Cu1' -36.78(4) . . . . ?
I2 Cu1' I1 Cu1 -63.90(11) . . . . ?
I2 Cu1' I1 Cu3 -152.53(12) . . . . ?
I2 Cu1' I4 Cu2 43.23(5) . . . . ?
I2 Cu1' I4 Cu3 148.66(8) . . . . ?
I3 Cu1 Cu2 Cu1' 140.64(11) . . . . ?
I3 Cu1 Cu2 I2 -133.467(18) . . . . ?
I3 Cu1 Cu2 I4 105.812(13) . . . . ?
I3 Cu1 Cu2 I5 -79.77(6) . . . . ?
I3 Cu1 Cu3 Cu1' -140.20(11) . . . . ?
I3 Cu1 Cu3 I1 132.651(19) . . . . ?
I3 Cu1 Cu3 I4 -105.697(13) . . . . ?
I3 Cu1 Cu3 I6 66.51(7) . . . . ?
I3 Cu1 I1 Cu3 -45.670(18) . . . . ?
I3 Cu1 I1 Cu1' -123.94(11) . . . . ?
I3 Cu1 I2 Cu2 46.002(18) . . . . ?
I3 Cu1 I2 Cu1' 123.80(11) . . . . ?
I3 Cu2 Cu1' Cu3 -49.52(4) . . . . ?
I3 Cu2 Cu1' I1 -20.43(14) . . . . ?
I3 Cu2 Cu1' I2 114.94(3) . . . . ?
I3 Cu2 Cu1' I4 -107.15(2) . . . . ?
I3 Cu2 I2 Cu1 -40.348(19) . . . . ?
I3 Cu2 I2 Cu1' -64.86(5) . . . . ?
I3 Cu2 I4 Cu3 18.580(12) . . . . ?
I3 Cu2 I4 Cu1' 70.76(4) . . . . ?
I3 Cu3 Cu1' Cu2 49.66(4) . . . . ?
I3 Cu3 Cu1' I1 -114.62(3) . . . . ?
I3 Cu3 Cu1' I2 17.91(15) . . . . ?
I3 Cu3 Cu1' I4 106.98(2) . . . . ?
I3 Cu3 I1 Cu1 40.936(19) . . . . ?
I3 Cu3 I1 Cu1' 65.00(5) . . . . ?
I3 Cu3 I4 Cu2 -18.565(12) . . . . ?
I3 Cu3 I4 Cu1' -70.42(4) . . . . ?
I4 Cu2 Cu1' Cu3 57.63(4) . . . . ?
I4 Cu2 Cu1' I1 86.72(14) . . . . ?
I4 Cu2 Cu1' I2 -137.91(4) . . . . ?
I4 Cu2 I2 Cu1 65.19(2) . . . . ?
I4 Cu2 I2 Cu1' 40.67(5) . . . . ?
I4 Cu2 I3 Cu1 -75.348(18) . . . . ?
I4 Cu2 I3 Cu3 -18.152(12) . . . . ?
I4 Cu3 Cu1' Cu2 -57.32(3) . . . . ?
I4 Cu3 Cu1' I1 138.40(4) . . . . ?
I4 Cu3 Cu1' I2 -89.08(15) . . . . ?
I4 Cu3 I1 Cu1 -64.17(2) . . . . ?
I4 Cu3 I1 Cu1' -40.10(5) . . . . ?
I4 Cu3 I3 Cu1 74.737(17) . . . . ?
I4 Cu3 I3 Cu2 17.956(12) . . . . ?
I4 Cu1' I1 Cu1 127.91(14) . . . . ?
I4 Cu1' I1 Cu3 39.28(4) . . . . ?
I4 Cu1' I2 Cu1 -128.41(14) . . . . ?
I4 Cu1' I2 Cu2 -40.11(4) . . . . ?
I5 Cu2 Cu1' Cu3 168.64(15) . . . . ?
I5 Cu2 Cu1' I1 -162.27(8) . . . . ?
I5 Cu2 Cu1' I2 -26.9(2) . . . . ?
I5 Cu2 Cu1' I4 111.01(18) . . . . ?
I5 Cu2 I2 Cu1 -162.18(3) . . . . ?
I5 Cu2 I2 Cu1' 173.30(5) . . . . ?
I5 Cu2 I3 Cu1 157.47(2) . . . . ?
I5 Cu2 I3 Cu3 -145.334(17) . . . . ?
I5 Cu2 I4 Cu3 142.687(19) . . . . ?
I5 Cu2 I4 Cu1' -165.14(5) . . . . ?
I6 Cu3 Cu1' Cu2 -162.9(3) . . . . ?
I6 Cu3 Cu1' I1 32.8(3) . . . . ?
I6 Cu3 Cu1' I2 165.31(16) . . . . ?
I6 Cu3 Cu1' I4 -105.6(3) . . . . ?
I6 Cu3 I1 Cu1 161.25(3) . . . . ?
I6 Cu3 I1 Cu1' -174.68(6) . . . . ?
I6 Cu3 I3 Cu1 -161.66(2) . . . . ?
I6 Cu3 I3 Cu2 141.555(17) . . . . ?
I6 Cu3 I4 Cu2 -137.834(19) . . . . ?
I6 Cu3 I4 Cu1' 170.31(5) . . . . ?
C1 C2 C3 C4 -171.7(3) . . . . ?
C2 C3 C4 N1 -175.7(2) . . . . ?
C3 C4 N1 C5 72.5(3) . . . . ?
C3 C4 N1 C7 -50.3(3) . . . . ?
C3 C4 N1 C9 -170.7(2) . . . . ?
C5 C6 N2 C8 70.0(3) . . . . ?
C5 C6 N2 C10 -47.7(3) . . . . ?
C5 C6 N2 C11 -170.0(2) . . . . ?
C6 C5 N1 C4 -171.5(2) . . . . ?
C6 C5 N1 C7 -45.7(3) . . . . ?
C6 C5 N1 C9 70.1(3) . . . . ?
C7 C8 N2 C6 -46.4(3) . . . . ?
C7 C8 N2 C10 71.3(2) . . . . ?
C7 C8 N2 C11 -167.4(2) . . . . ?
C8 C7 N1 C4 -166.7(2) . . . . ?
C8 C7 N1 C5 68.9(3) . . . . ?
C8 C7 N1 C9 -45.7(3) . . . . ?
C9 C10 N2 C6 68.9(2) . . . . ?
C9 C10 N2 C8 -49.6(3) . . . . ?
C9 C10 N2 C11 -169.4(2) . . . . ?
C10 C9 N1 C4 -167.9(2) . . . . ?
C10 C9 N1 C5 -48.0(3) . . . . ?
C10 C9 N1 C7 68.0(3) . . . . ?
C11 C12 C13 C14 -172.3(3) . . . . ?
C12 C11 N2 C6 75.8(3) . . . . ?
C12 C11 N2 C8 -163.9(2) . . . . ?
C12 C11 N2 C10 -44.6(3) . . . . ?
C15 C16 C17 C18 -176.3(3) . . . . ?
C16 C17 C18 N3 -175.7(3) . . . . ?
C16 C17 C18 N4 -175.7(3) . . . 3_566 ?
C17 C18 N3 C19 -29.0(5) . . . . ?
C17 C18 N3 C21 -143.3(4) . . . . ?
C17 C18 N3 C23 93.9(4) . . . . ?
C18 N3 C19 C20 -177.2(4) . . . . ?
C18 N3 C21 C22 -170.9(4) . . . . ?
C18 N3 C23 C24 -177.9(4) . . . . ?
N1 C5 C6 N2 -19.9(3) . . . . ?
N1 C7 C8 N2 -19.8(3) . . . . ?
N1 C9 C10 N2 -17.6(3) . . . . ?
N2 C11 C12 C13 -178.4(2) . . . . ?
N3 C19 C20 N4 -2.3(7) . . . . ?
N3 C23 C24 N4 -8.9(6) . . . . ?
C19 N3 C21 C22 67.6(5) . . . . ?
C19 N3 C23 C24 -52.5(6) . . . . ?
C19 C20 N4 C18 -179.6(5) . . . 3_566 ?
C19 C20 N4 C22 64.4(6) . . . . ?
C19 C20 N4 C24 -59.5(6) . . . . ?
C21 N3 C19 C20 -56.3(6) . . . . ?
C21 N3 C23 C24 57.5(5) . . . . ?
C21 C22 N4 C18 -169.5(4) . . . 3_566 ?
C21 C22 N4 C20 -54.0(6) . . . . ?
C21 C22 N4 C24 66.1(6) . . . . ?
C23 N3 C19 C20 59.1(6) . . . . ?
C23 N3 C21 C22 -47.4(6) . . . . ?
C23 C24 N4 C18 -177.7(4) . . . 3_566 ?
C23 C24 N4 C22 -56.1(6) . . . . ?
C23 C24 N4 C20 66.2(5) . . . . ?
N4 C18 N3 C19 -46(100) 3_566 . . . ?
N4 C18 N3 C21 -160(100) 3_566 . . . ?
N4 C18 N3 C23 77(100) 3_566 . . . ?
N4 C22 C21 N3 -12.0(6) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_200k
_database_code_depnum_ccdc_archive 'CCDC 1046196'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cu3.01 I6, 1.5(C14 H30 N2)'
_chemical_formula_sum            'C21 H45 Cu3.01 I6 N3'
_chemical_formula_weight         1292.28
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Cu I'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5719(8)
_cell_length_b                   13.4018(7)
_cell_length_c                   31.305(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3596.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1744
_cell_measurement_temperature    200.2(3)
_cell_measurement_theta_max      27.5090
_cell_measurement_theta_min      3.8910
_shelx_estimated_absorpt_T_max   0.723
_shelx_estimated_absorpt_T_min   0.159
_exptl_absorpt_coefficient_mu    6.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89504
_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            yellow
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2389
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.628
_diffrn_reflns_Laue_measured_fraction_max 0.700
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4824
_diffrn_reflns_point_group_measured_fraction_full 0.555
_diffrn_reflns_point_group_measured_fraction_max 0.621
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      200.2(3)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.628
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -36.00   41.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1748  -19.0000 -120.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0014188000
_diffrn_orient_matrix_UB_12      -0.0442453000
_diffrn_orient_matrix_UB_13      0.0123849000
_diffrn_orient_matrix_UB_21      0.0006163000
_diffrn_orient_matrix_UB_22      0.0290231000
_diffrn_orient_matrix_UB_23      0.0189478000
_diffrn_orient_matrix_UB_31      -0.0828123000
_diffrn_orient_matrix_UB_32      -0.0005408000
_diffrn_orient_matrix_UB_33      0.0003698000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.563
_reflns_Friedel_fraction_full    0.460
_reflns_Friedel_fraction_max     0.518
_reflns_number_gt                3521
_reflns_number_total             3932
_reflns_odcompleteness_completeness 68.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 
;
 Flack x determined using 1189 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.45(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0129P)²+4.8421P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0570
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C21) = Uanis(C22)
Uanis(C23) = Uanis(C24)
3. Others
 Fixed Sof: N3(0.5) C21(0.5) H21A(0.5) H21B(0.5) C23(0.5) H23A(0.5) H23B(0.5)
 C19(0.5) H19A(0.5) H19B(0.5) C22(0.5) H22A(0.5) H22B(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) C20(0.5) H20A(0.5) H20B(0.5) N4(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B),
  C23(H23A,H23B), C19(H19A,H19B), C22(H22A,H22B), C24(H24A,H24B), C20(H20A,H20B)
4.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74422(10) 0.60836(5) 0.63531(3) 0.0505(3) Uani 0.6166(11) 1 d . . . .
.
Cu1' Cu 0.64433(19) 0.60221(9) 0.63712(6) 0.0636(5) Uani 0.3943(12) 1 d . . . .
.
Cu2 Cu 0.69324(7) 0.43343(3) 0.60601(2) 0.05456(18) Uani 1 1 d . . . . .
Cu3 Cu 0.69905(6) 0.53136(3) 0.70797(2) 0.05621(19) Uani 1 1 d . . . . .
I1 I 0.68811(3) 0.73656(2) 0.69187(2) 0.03853(8) Uani 1 1 d . . . . .
I2 I 0.68230(4) 0.60096(2) 0.55723(2) 0.06405(10) Uani 1 1 d . . . . .
I3 I 0.95149(3) 0.46639(2) 0.65869(2) 0.03688(8) Uani 1 1 d . . . . .
I4 I 0.46427(3) 0.44038(2) 0.66576(2) 0.03714(8) Uani 1 1 d . . . . .
I5 I 0.72017(3) 0.27290(2) 0.56400(2) 0.04948(8) Uani 1 1 d . . . . .
I6 I 0.72762(3) 0.49923(2) 0.78785(2) 0.03902(8) Uani 1 1 d . . . . .
C1 C 0.7221(6) 0.2742(3) 0.8988(2) 0.0829(19) Uani 1 1 d . . . . .
H1A H 0.7716 0.3022 0.9236 0.124 Uiso 1 1 calc R . . . .
H1B H 0.6798 0.2099 0.9059 0.124 Uiso 1 1 calc R . . . .
H1C H 0.6395 0.3175 0.8895 0.124 Uiso 1 1 calc R . . . .
C2 C 0.8365(4) 0.2634(3) 0.86463(18) 0.0520(15) Uani 1 1 d . . . . .
H2A H 0.9203 0.2204 0.8743 0.062 Uiso 1 1 calc R . . . .
H2B H 0.8809 0.3282 0.8582 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7658(4) 0.2198(2) 0.82419(15) 0.0392(13) Uani 1 1 d . . . . .
H3A H 0.6710 0.2557 0.8172 0.047 Uiso 1 1 calc R . . . .
H3B H 0.7383 0.1505 0.8292 0.047 Uiso 1 1 calc R . . . .
C4 C 0.8786(3) 0.2258(2) 0.78645(15) 0.0319(12) Uani 1 1 d . . . . .
H4A H 0.9001 0.2955 0.7806 0.038 Uiso 1 1 calc R . . . .
H4B H 0.9762 0.1946 0.7947 0.038 Uiso 1 1 calc R . . . .
C5 C 0.6621(4) 0.2083(3) 0.73050(18) 0.0466(15) Uani 1 1 d . . . . .
H5A H 0.5844 0.1825 0.7501 0.056 Uiso 1 1 calc R . . . .
H5B H 0.6553 0.2806 0.7311 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6255(4) 0.1738(2) 0.68776(16) 0.0362(13) Uani 1 1 d . . . . .
H6A H 0.6320 0.2289 0.6677 0.043 Uiso 1 1 calc R . . . .
H6B H 0.5203 0.1473 0.6870 0.043 Uiso 1 1 calc R . . . .
C7 C 0.9336(4) 0.2017(2) 0.71046(18) 0.0450(15) Uani 1 1 d . . . . .
H7A H 0.9257 0.2720 0.7035 0.054 Uiso 1 1 calc R . . . .
H7B H 1.0394 0.1886 0.7199 0.054 Uiso 1 1 calc R . . . .
C8 C 0.8997(4) 0.1409(2) 0.67159(15) 0.0327(12) Uani 1 1 d . . . . .
H8A H 0.9788 0.0897 0.6683 0.039 Uiso 1 1 calc R . . . .
H8B H 0.9022 0.1833 0.6465 0.039 Uiso 1 1 calc R . . . .
C9 C 0.8234(5) 0.0653(2) 0.74921(17) 0.0583(15) Uani 1 1 d . . . . .
H9A H 0.9304 0.0423 0.7516 0.070 Uiso 1 1 calc R . . . .
H9B H 0.7684 0.0451 0.7749 0.070 Uiso 1 1 calc R . . . .
C10 C 0.7490(4) 0.0177(2) 0.71143(14) 0.0344(12) Uani 1 1 d . . . . .
H10A H 0.6446 -0.0044 0.7187 0.041 Uiso 1 1 calc R . . . .
H10B H 0.8092 -0.0399 0.7026 0.041 Uiso 1 1 calc R . . . .
C11 C 0.6861(5) 0.0419(2) 0.63470(15) 0.0409(13) Uani 1 1 d . . . . .
H11A H 0.5977 -0.0004 0.6415 0.049 Uiso 1 1 calc R . . . .
H11B H 0.6504 0.0925 0.6148 0.049 Uiso 1 1 calc R . . . .
C12 C 0.8092(4) -0.0208(2) 0.61301(17) 0.0479(14) Uani 1 1 d . . . . .
H12A H 0.8450 -0.0720 0.6326 0.057 Uiso 1 1 calc R . . . .
H12B H 0.8978 0.0210 0.6058 0.057 Uiso 1 1 calc R . . . .
C13 C 0.7457(5) -0.0704(3) 0.5720(2) 0.073(2) Uani 1 1 d . . . . .
H13A H 0.6651 -0.1177 0.5799 0.088 Uiso 1 1 calc R . . . .
H13B H 0.6978 -0.0195 0.5543 0.088 Uiso 1 1 calc R . . . .
C14 C 0.8650(6) -0.1226(3) 0.5467(2) 0.085(2) Uani 1 1 d . . . . .
H14A H 0.8176 -0.1509 0.5217 0.127 Uiso 1 1 calc R . . . .
H14B H 0.9106 -0.1749 0.5636 0.127 Uiso 1 1 calc R . . . .
H14C H 0.9447 -0.0763 0.5383 0.127 Uiso 1 1 calc R . . . .
C15 C 0.2892(7) 0.0632(3) 0.5676(2) 0.129(3) Uani 1 1 d . . . . .
H15A H 0.2855 0.0192 0.5918 0.194 Uiso 1 1 calc R . . . .
H15B H 0.3932 0.0646 0.5563 0.194 Uiso 1 1 calc R . . . .
H15C H 0.2184 0.0398 0.5461 0.194 Uiso 1 1 calc R . . . .
C16 C 0.2424(5) 0.1672(3) 0.5814(2) 0.077(2) Uani 1 1 d . . . . .
H16A H 0.3134 0.1901 0.6034 0.092 Uiso 1 1 calc R . . . .
H16B H 0.1384 0.1650 0.5935 0.092 Uiso 1 1 calc R . . . .
C17 C 0.2445(5) 0.2422(3) 0.54374(18) 0.0580(16) Uani 1 1 d . . . . .
H17A H 0.3498 0.2485 0.5328 0.070 Uiso 1 1 calc R . . . .
H17B H 0.1783 0.2178 0.5209 0.070 Uiso 1 1 calc R . . . .
C18 C 0.1870(5) 0.3421(2) 0.55862(17) 0.0550(14) Uani 1 1 d . . . . .
H18A H 0.2486 0.3620 0.5832 0.066 Uiso 1 1 calc R . . A .
H18B H 0.0801 0.3344 0.5682 0.066 Uiso 1 1 calc R . . . .
N1 N 0.8218(3) 0.17749(17) 0.74595(12) 0.0338(10) Uani 1 1 d . . . . .
N2 N 0.7418(3) 0.09299(16) 0.67556(11) 0.0303(10) Uani 1 1 d . . . . .
N3 N 0.1919(6) 0.4256(3) 0.5262(2) 0.0313(19) Uani 0.5 1 d . . P A -1
C21 C 0.3355(7) 0.4797(5) 0.5295(3) 0.0363(18) Uani 0.5 1 d . . P A -1
H21A H 0.4219 0.4347 0.5240 0.044 Uiso 0.5 1 calc R . P A -1
H21B H 0.3467 0.5050 0.5584 0.044 Uiso 0.5 1 calc R . P A -1
C23 C 0.1723(9) 0.3914(5) 0.4800(3) 0.0397(19) Uani 0.5 1 d . . P A -1
H23A H 0.0734 0.3569 0.4770 0.048 Uiso 0.5 1 calc R . P A -1
H23B H 0.2549 0.3448 0.4729 0.048 Uiso 0.5 1 calc R . P A -1
C19 C 0.0506(7) 0.5008(5) 0.5328(3) 0.038(3) Uani 0.5 1 d . . P A -1
H19A H -0.0475 0.4657 0.5292 0.046 Uiso 0.5 1 calc R . P A -1
H19B H 0.0536 0.5281 0.5615 0.046 Uiso 0.5 1 calc R . P A -1
C22 C 0.3433(7) 0.5679(5) 0.4977(3) 0.0363(18) Uani 0.5 1 d . . P A -1
H22A H 0.3638 0.6295 0.5130 0.044 Uiso 0.5 1 calc R . P A -1
H22B H 0.4270 0.5572 0.4774 0.044 Uiso 0.5 1 calc R . P A -1
C24 C 0.1774(9) 0.4807(4) 0.4486(3) 0.0397(19) Uani 0.5 1 d . . P A -1
H24A H 0.2669 0.4749 0.4298 0.048 Uiso 0.5 1 calc R . P A -1
H24B H 0.0837 0.4819 0.4312 0.048 Uiso 0.5 1 calc R . P A -1
C20 C 0.0624(8) 0.5885(5) 0.4989(3) 0.045(3) Uani 0.5 1 d . . P A -1
H20A H -0.0302 0.5892 0.4811 0.054 Uiso 0.5 1 calc R . P A -1
H20B H 0.0694 0.6521 0.5135 0.054 Uiso 0.5 1 calc R . P A -1
N4 N 0.1890(6) 0.5746(3) 0.4747(2) 0.0311(19) Uani 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1' 0.8621(18) . ?
Cu1 Cu2 2.5550(9) . ?
Cu1 Cu3 2.5276(12) . ?
Cu1 I1 2.5136(9) . ?
Cu1 I2 2.5033(11) . ?
Cu1 I3 2.7041(8) . ?
Cu1' Cu2 2.4981(14) . ?
Cu1' Cu3 2.4579(19) . ?
Cu1' I1 2.5140(16) . ?
Cu1' I2 2.5222(19) . ?
Cu1' I4 2.8088(14) . ?
Cu2 I2 2.7169(6) . ?
Cu2 I3 2.7955(7) . ?
Cu2 I4 2.7128(7) . ?
Cu2 I5 2.5321(6) . ?
Cu3 I1 2.7974(5) . ?
Cu3 I3 2.7966(7) . ?
Cu3 I4 2.6988(6) . ?
Cu3 I6 2.5492(8) . ?
C1 C2 1.459(8) . ?
C2 C3 1.520(7) . ?
C3 C4 1.528(6) . ?
C4 N1 1.505(6) . ?
C5 C6 1.450(7) . ?
C5 N1 1.510(4) . ?
C6 N2 1.520(4) . ?
C7 C8 1.493(6) . ?
C7 N1 1.502(6) . ?
C8 N2 1.504(4) . ?
C9 C10 1.487(6) . ?
C9 N1 1.507(4) . ?
C10 N2 1.511(5) . ?
C11 C12 1.510(5) . ?
C11 N2 1.528(5) . ?
C12 C13 1.545(7) . ?
C13 C14 1.471(7) . ?
C15 C16 1.512(6) . ?
C16 C17 1.548(7) . ?
C17 C18 1.501(5) . ?
C18 N3 1.510(7) . ?
N3 C21 1.433(8) . ?
N3 C23 1.527(11) . ?
N3 C19 1.589(8) . ?
C21 C22 1.545(10) . ?
C23 C24 1.551(11) . ?
C19 C20 1.586(11) . ?
C22 N4 1.509(9) . ?
C24 N4 1.504(9) . ?
C20 N4 1.337(10) . ?
N4 C18 1.528(7) 3_566 ?

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
Cu1' Cu1 Cu2 76.47(10) . . ?
Cu1' Cu1 Cu3 75.50(14) . . ?
Cu1' Cu1 I1 80.15(12) . . ?
Cu1' Cu1 I2 81.36(14) . . ?
Cu1' Cu1 I3 124.58(11) . . ?
Cu2 Cu1 I3 64.15(2) . . ?
Cu3 Cu1 Cu2 85.54(3) . . ?
Cu3 Cu1 I3 64.52(2) . . ?
I1 Cu1 Cu2 147.92(4) . . ?
I1 Cu1 Cu3 67.41(3) . . ?
I1 Cu1 I3 114.58(4) . . ?
I2 Cu1 Cu2 64.97(3) . . ?
I2 Cu1 Cu3 146.11(4) . . ?
I2 Cu1 I1 132.40(3) . . ?
I2 Cu1 I3 112.07(3) . . ?
Cu1 Cu1' Cu2 83.92(11) . . ?
Cu1 Cu1' Cu3 84.65(14) . . ?
Cu1 Cu1' I1 80.10(12) . . ?
Cu1 Cu1' I2 78.89(14) . . ?
Cu1 Cu1' I4 129.83(12) . . ?
Cu2 Cu1' I1 152.77(8) . . ?
Cu2 Cu1' I2 65.53(4) . . ?
Cu2 Cu1' I4 61.15(3) . . ?
Cu3 Cu1' Cu2 88.28(5) . . ?
Cu3 Cu1' I1 68.47(5) . . ?
Cu3 Cu1' I2 150.19(6) . . ?
Cu3 Cu1' I4 61.22(4) . . ?
I1 Cu1' I2 131.42(6) . . ?
I1 Cu1' I4 114.67(7) . . ?
I2 Cu1' I4 112.47(6) . . ?
Cu1 Cu2 I2 56.60(3) . . ?
Cu1 Cu2 I3 60.52(2) . . ?
Cu1 Cu2 I4 81.07(3) . . ?
Cu1' Cu2 Cu1 19.60(4) . . ?
Cu1' Cu2 I2 57.66(4) . . ?
Cu1' Cu2 I3 76.11(4) . . ?
Cu1' Cu2 I4 65.08(4) . . ?
Cu1' Cu2 I5 170.79(5) . . ?
I2 Cu2 I3 103.200(18) . . ?
I4 Cu2 I2 109.523(19) . . ?
I4 Cu2 I3 99.25(2) . . ?
I5 Cu2 Cu1 161.89(3) . . ?
I5 Cu2 I2 114.41(3) . . ?
I5 Cu2 I3 111.62(2) . . ?
I5 Cu2 I4 116.95(2) . . ?
Cu1 Cu3 I1 56.06(2) . . ?
Cu1 Cu3 I3 60.80(2) . . ?
Cu1 Cu3 I4 81.84(3) . . ?
Cu1 Cu3 I6 159.56(3) . . ?
Cu1' Cu3 Cu1 19.85(4) . . ?
Cu1' Cu3 I1 56.72(3) . . ?
Cu1' Cu3 I3 76.71(4) . . ?
Cu1' Cu3 I4 65.82(4) . . ?
Cu1' Cu3 I6 165.65(4) . . ?
I3 Cu3 I1 103.45(2) . . ?
I4 Cu3 I1 109.32(2) . . ?
I4 Cu3 I3 99.57(2) . . ?
I6 Cu3 I1 110.25(2) . . ?
I6 Cu3 I3 114.47(2) . . ?
I6 Cu3 I4 118.40(2) . . ?
Cu1 I1 Cu1' 19.75(4) . . ?
Cu1 I1 Cu3 56.54(2) . . ?
Cu1' I1 Cu3 54.82(4) . . ?
Cu1 I2 Cu1' 19.75(4) . . ?
Cu1 I2 Cu2 58.44(2) . . ?
Cu1' I2 Cu2 56.81(3) . . ?
Cu1 I3 Cu2 55.34(2) . . ?
Cu1 I3 Cu3 54.68(3) . . ?
Cu2 I3 Cu3 76.23(2) . . ?
Cu2 I4 Cu1' 53.76(3) . . ?
Cu3 I4 Cu1' 52.96(4) . . ?
Cu3 I4 Cu2 79.26(2) . . ?
C1 C2 C3 112.4(4) . . ?
C2 C3 C4 111.8(3) . . ?
N1 C4 C3 115.1(3) . . ?
C6 C5 N1 113.8(3) . . ?
C5 C6 N2 108.5(3) . . ?
C8 C7 N1 111.2(3) . . ?
C7 C8 N2 109.9(3) . . ?
C10 C9 N1 111.7(3) . . ?
C9 C10 N2 108.8(3) . . ?
C12 C11 N2 114.1(3) . . ?
C11 C12 C13 111.5(3) . . ?
C14 C13 C12 114.1(4) . . ?
C15 C16 C17 112.3(5) . . ?
C18 C17 C16 109.8(4) . . ?
C17 C18 N3 116.3(5) . . ?
C4 N1 C5 116.4(3) . . ?
C4 N1 C9 111.7(3) . . ?
C7 N1 C4 108.9(3) . . ?
C7 N1 C5 106.4(3) . . ?
C7 N1 C9 105.0(3) . . ?
C9 N1 C5 107.7(3) . . ?
C6 N2 C11 109.0(3) . . ?
C8 N2 C6 107.9(2) . . ?
C8 N2 C10 108.0(3) . . ?
C8 N2 C11 113.8(3) . . ?
C10 N2 C6 108.4(3) . . ?
C10 N2 C11 109.6(2) . . ?
C18 N3 C23 114.2(4) . . ?
C18 N3 C19 111.3(5) . . ?
C21 N3 C18 110.6(5) . . ?
C21 N3 C23 108.3(6) . . ?
C21 N3 C19 108.9(4) . . ?
C23 N3 C19 103.2(5) . . ?
N3 C21 C22 112.3(6) . . ?
N3 C23 C24 111.5(5) . . ?
C20 C19 N3 109.6(6) . . ?
N4 C22 C21 108.4(5) . . ?
N4 C24 C23 107.6(7) . . ?
N4 C20 C19 109.1(5) . . ?
C22 N4 C18 112.3(5) . 3_566 ?
C24 N4 C18 103.9(6) . 3_566 ?
C24 N4 C22 105.5(5) . . ?
C20 N4 C18 106.0(5) . 3_566 ?
C20 N4 C22 116.7(7) . . ?
C20 N4 C24 111.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu1 Cu1' Cu3 88.83(4) . . . . ?
Cu2 Cu1 Cu1' I1 157.87(5) . . . . ?
Cu2 Cu1 Cu1' I2 -66.19(3) . . . . ?
Cu2 Cu1 Cu1' I4 43.90(14) . . . . ?
Cu3 Cu1 Cu1' Cu2 -88.83(4) . . . . ?
Cu3 Cu1 Cu1' I1 69.03(4) . . . . ?
Cu3 Cu1 Cu1' I2 -155.03(4) . . . . ?
Cu3 Cu1 Cu1' I4 -44.94(15) . . . . ?
I1 Cu1 Cu1' Cu2 -157.87(5) . . . . ?
I1 Cu1 Cu1' Cu3 -69.03(4) . . . . ?
I1 Cu1 Cu1' I2 135.94(3) . . . . ?
I1 Cu1 Cu1' I4 -113.97(17) . . . . ?
I2 Cu1 Cu1' Cu2 66.19(3) . . . . ?
I2 Cu1 Cu1' Cu3 155.03(4) . . . . ?
I2 Cu1 Cu1' I1 -135.94(3) . . . . ?
I2 Cu1 Cu1' I4 110.09(16) . . . . ?
I3 Cu1 Cu1' Cu2 -44.72(13) . . . . ?
I3 Cu1 Cu1' Cu3 44.12(12) . . . . ?
I3 Cu1 Cu1' I1 113.15(11) . . . . ?
I3 Cu1 Cu1' I2 -110.91(11) . . . . ?
I3 Cu1 Cu1' I4 -0.8(3) . . . . ?
C1 C2 C3 C4 170.0(3) . . . . ?
C2 C3 C4 N1 175.8(3) . . . . ?
C3 C4 N1 C5 51.9(4) . . . . ?
C3 C4 N1 C7 172.2(3) . . . . ?
C3 C4 N1 C9 -72.3(4) . . . . ?
C5 C6 N2 C8 -67.1(4) . . . . ?
C5 C6 N2 C10 49.7(3) . . . . ?
C5 C6 N2 C11 169.0(3) . . . . ?
C6 C5 N1 C4 169.3(3) . . . . ?
C6 C5 N1 C7 47.8(4) . . . . ?
C6 C5 N1 C9 -64.4(4) . . . . ?
C7 C8 N2 C6 50.4(4) . . . . ?
C7 C8 N2 C10 -66.6(3) . . . . ?
C7 C8 N2 C11 171.4(3) . . . . ?
C8 C7 N1 C4 169.6(3) . . . . ?
C8 C7 N1 C5 -64.1(3) . . . . ?
C8 C7 N1 C9 49.8(4) . . . . ?
C9 C10 N2 C6 -68.7(3) . . . . ?
C9 C10 N2 C8 47.9(4) . . . . ?
C9 C10 N2 C11 172.4(3) . . . . ?
C10 C9 N1 C4 172.8(3) . . . . ?
C10 C9 N1 C5 43.8(5) . . . . ?
C10 C9 N1 C7 -69.3(4) . . . . ?
C11 C12 C13 C14 173.1(4) . . . . ?
C12 C11 N2 C6 165.1(3) . . . . ?
C12 C11 N2 C8 44.7(4) . . . . ?
C12 C11 N2 C10 -76.4(4) . . . . ?
C15 C16 C17 C18 176.2(4) . . . . ?
C16 C17 C18 N3 176.1(4) . . . . ?
C17 C18 N3 C21 -92.4(6) . . . . ?
C17 C18 N3 C23 30.0(6) . . . . ?
C17 C18 N3 C19 146.4(5) . . . . ?
C18 N3 C21 C22 -178.4(5) . . . . ?
C18 N3 C23 C24 179.6(5) . . . . ?
C18 N3 C19 C20 178.7(5) . . . . ?
N1 C5 C6 N2 15.2(4) . . . . ?
N1 C7 C8 N2 14.0(4) . . . . ?
N1 C9 C10 N2 18.1(4) . . . . ?
N2 C11 C12 C13 180.0(3) . . . . ?
N3 C21 C22 N4 4.1(8) . . . . ?
N3 C23 C24 N4 -4.0(8) . . . . ?
N3 C19 C20 N4 -0.6(9) . . . . ?
C21 N3 C23 C24 -56.7(7) . . . . ?
C21 N3 C19 C20 56.5(8) . . . . ?
C21 C22 N4 C18 -178.2(5) . . . 3_566 ?
C21 C22 N4 C24 -65.7(8) . . . . ?
C21 C22 N4 C20 59.1(7) . . . . ?
C23 N3 C21 C22 55.8(7) . . . . ?
C23 N3 C19 C20 -58.4(7) . . . . ?
C23 C24 N4 C18 -177.9(5) . . . 3_566 ?
C23 C24 N4 C22 63.8(7) . . . . ?
C23 C24 N4 C20 -64.0(8) . . . . ?
C19 N3 C21 C22 -55.8(8) . . . . ?
C19 N3 C23 C24 58.7(7) . . . . ?
C19 C20 N4 C18 176.7(5) . . . 3_566 ?
C19 C20 N4 C22 -57.4(7) . . . . ?
C19 C20 N4 C24 64.2(8) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_250k
_database_code_depnum_ccdc_archive 'CCDC 1046197'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_date             2015-01-17
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C7 H13 N, C14 H30 N2, Cu3 I6'
_chemical_formula_sum            'C21 H45 Cu3 I6 N3'
_chemical_formula_weight         1291.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I C N H'
_chemical_oxdiff_usercomment     'Cu I C N H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 'x, -y, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.6000(5)
_cell_length_b                   31.212(2)
_cell_length_c                   13.5728(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3643.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    253.2(2)
_cell_measurement_theta_max      27.0500
_cell_measurement_theta_min      3.4190
_exptl_absorpt_coefficient_mu    6.834
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10968
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.80
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      253.2(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.7801
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   20.00   87.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3738   57.0000 -150.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   -5.00   30.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3738   77.0000 -180.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   22.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.3738  -38.0000 -120.0000 63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0029153000
_diffrn_orient_matrix_UB_12      -0.0102593000
_diffrn_orient_matrix_UB_13      0.0466087000
_diffrn_orient_matrix_UB_21      0.0023384000
_diffrn_orient_matrix_UB_22      0.0202721000
_diffrn_orient_matrix_UB_23      0.0235812000
_diffrn_orient_matrix_UB_31      -0.0823658000
_diffrn_orient_matrix_UB_32      0.0002183000
_diffrn_orient_matrix_UB_33      0.0023116000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5032
_reflns_number_total             6101
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.52(6)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+8.2982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0934
_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. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) = Uanis(N3)
3. Others
 Sof(Cu1')=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Fixed Sof: C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5) H23B(0.5) C24(0.5)
 H24A(0.5) H24B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) N3(0.5) N4(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C22 C 0.4325(2) 0.50167(8) 0.41736(17) 0.0638(7) Uani 0.50 1 d P . -1
H22A H 0.5288 0.4856 0.4140 0.077 Uiso 0.50 1 calc PR . -1
H22B H 0.4223 0.5180 0.3568 0.077 Uiso 0.50 1 calc PR . -1
C23 C 0.1584(2) 0.52776(8) 0.52535(17) 0.0685(8) Uani 0.50 1 d P . -1
H23A H 0.1468 0.5576 0.5069 0.082 Uiso 0.50 1 calc PR . -1
H23B H 0.0744 0.5202 0.5698 0.082 Uiso 0.50 1 calc PR . -1
C24 C 0.1542(2) 0.49885(8) 0.43247(16) 0.0567(7) Uani 0.50 1 d P . -1
H24A H 0.0600 0.4818 0.4334 0.068 Uiso 0.50 1 calc PR . -1
H24B H 0.1513 0.5168 0.3741 0.068 Uiso 0.50 1 calc PR . -1
C1 C 0.7757(2) 0.89956(4) 0.72558(13) 0.1255(7) Uani 1 1 d . . .
H1A H 0.8462 0.8925 0.6732 0.188 Uiso 1 1 calc R . .
H1B H 0.8332 0.9039 0.7854 0.188 Uiso 1 1 calc R . .
H1C H 0.7204 0.9253 0.7091 0.188 Uiso 1 1 calc R . .
C2 C 0.66527(16) 0.86457(4) 0.73936(11) 0.0859(5) Uani 1 1 d . . .
H2A H 0.6200 0.8575 0.6760 0.103 Uiso 1 1 calc R . .
H2B H 0.5818 0.8745 0.7817 0.103 Uiso 1 1 calc R . .
C3 C 0.73314(14) 0.82437(3) 0.78346(8) 0.0669(4) Uani 1 1 d . . .
H3A H 0.8292 0.8175 0.7495 0.080 Uiso 1 1 calc R . .
H3B H 0.7581 0.8296 0.8521 0.080 Uiso 1 1 calc R . .
C4 C 0.62500(12) 0.78677(4) 0.77693(10) 0.0658(4) Uani 1 1 d . . .
H4A H 0.6051 0.7808 0.7079 0.079 Uiso 1 1 calc R . .
H4B H 0.5267 0.7946 0.8070 0.079 Uiso 1 1 calc R . .
C5 C 0.7027(2) 0.75158(4) 0.93354(9) 0.1055(6) Uani 1 1 d . . .
H5A H 0.7807 0.7734 0.9458 0.127 Uiso 1 1 calc R . .
H5B H 0.6055 0.7615 0.9618 0.127 Uiso 1 1 calc R . .
C6 C 0.74962(13) 0.71181(3) 0.98309(8) 0.0613(4) Uani 1 1 d . . .
H6A H 0.6752 0.7048 1.0343 0.074 Uiso 1 1 calc R . .
H6B H 0.8507 0.7156 1.0136 0.074 Uiso 1 1 calc R . .
C7 C 0.82886(13) 0.72992(4) 0.78804(11) 0.0902(5) Uani 1 1 d . . .
H7A H 0.9108 0.7502 0.8037 0.108 Uiso 1 1 calc R . .
H7B H 0.8228 0.7277 0.7169 0.108 Uiso 1 1 calc R . .
C8 C 0.87143(13) 0.68693(4) 0.82943(8) 0.0607(4) Uani 1 1 d . . .
H8A H 0.8691 0.6655 0.7778 0.073 Uiso 1 1 calc R . .
H8B H 0.9756 0.6878 0.8567 0.073 Uiso 1 1 calc R . .
C9 C 0.56180(13) 0.71218(4) 0.80820(9) 0.0678(4) Uani 1 1 d . . .
H9A H 0.4616 0.7224 0.8311 0.081 Uiso 1 1 calc R . .
H9B H 0.5534 0.7065 0.7381 0.081 Uiso 1 1 calc R . .
C10 C 0.60149(12) 0.67167(4) 0.86064(9) 0.0638(4) Uani 1 1 d . . .
H10A H 0.5233 0.6657 0.9103 0.077 Uiso 1 1 calc R . .
H10B H 0.6027 0.6480 0.8142 0.077 Uiso 1 1 calc R . .
C11 C 0.81179(15) 0.63363(4) 0.95617(9) 0.0693(4) Uani 1 1 d . . .
H11A H 0.8341 0.6130 0.9047 0.083 Uiso 1 1 calc R . .
H11B H 0.9077 0.6390 0.9917 0.083 Uiso 1 1 calc R . .
C12 C 0.69427(18) 0.61450(5) 1.02628(10) 0.0973(6) Uani 1 1 d . . .
H12A H 0.5983 0.6085 0.9913 0.117 Uiso 1 1 calc R . .
H12B H 0.6716 0.6348 1.0785 0.117 Uiso 1 1 calc R . .
C13 C 0.7582(2) 0.57349(5) 1.07005(13) 0.1394(8) Uani 1 1 d . . .
H13A H 0.8056 0.5568 1.0177 0.167 Uiso 1 1 calc R . .
H13B H 0.8394 0.5808 1.1167 0.167 Uiso 1 1 calc R . .
C14 C 0.6441(3) 0.54697(7) 1.11967(17) 0.2046(14) Uani 1 1 d . . .
H14A H 0.5620 0.5399 1.0746 0.307 Uiso 1 1 calc R . .
H14B H 0.6019 0.5623 1.1748 0.307 Uiso 1 1 calc R . .
H14C H 0.6929 0.5211 1.1424 0.307 Uiso 1 1 calc R . .
C15 C 0.2190(4) 0.56511(7) 0.92823(14) 0.2453(17) Uani 1 1 d . . .
H15A H 0.1213 0.5503 0.9257 0.368 Uiso 1 1 calc R . .
H15B H 0.2106 0.5892 0.9719 0.368 Uiso 1 1 calc R . .
H15C H 0.2981 0.5460 0.9519 0.368 Uiso 1 1 calc R . .
C16 C 0.2596(3) 0.57981(5) 0.83132(10) 0.1308(8) Uani 1 1 d . . .
H16A H 0.3633 0.5920 0.8329 0.157 Uiso 1 1 calc R . .
H16B H 0.1879 0.6022 0.8116 0.157 Uiso 1 1 calc R . .
C17 C 0.2549(2) 0.54281(5) 0.75303(10) 0.1149(7) Uani 1 1 d . . .
H17A H 0.3211 0.5195 0.7747 0.138 Uiso 1 1 calc R . .
H17B H 0.1496 0.5320 0.7476 0.138 Uiso 1 1 calc R . .
C18 C 0.30568(16) 0.55737(4) 0.65980(8) 0.0752(4) Uani 1 1 d . . .
H18A H 0.4080 0.5701 0.6672 0.090 Uiso 1 1 calc R . .
H18B H 0.2357 0.5797 0.6376 0.090 Uiso 1 1 calc R . .
C19 C 0.3188(4) 0.47816(7) 0.6105(2) 0.0847(11) Uani 0.50 1 d P . -1
H19A H 0.2303 0.4729 0.6531 0.102 Uiso 0.50 1 calc PR . -1
H19B H 0.4131 0.4735 0.6482 0.102 Uiso 0.50 1 calc PR . -1
C20 C 0.3145(3) 0.44935(8) 0.52620(17) 0.0757(9) Uani 0.50 1 d P . -1
H20A H 0.2311 0.4289 0.5365 0.091 Uiso 0.50 1 calc PR . -1
H20B H 0.4111 0.4333 0.5248 0.091 Uiso 0.50 1 calc PR . -1
N1 N 0.68253(9) 0.74647(3) 0.82498(7) 0.0530(3) Uani 1 1 d . . .
N2 N 0.75692(10) 0.67572(3) 0.90827(6) 0.0533(3) Uani 1 1 d . . .
C21 C 0.4388(3) 0.53220(6) 0.50419(17) 0.0542(7) Uani 0.50 1 d P . -1
H21A H 0.5396 0.5303 0.5360 0.065 Uiso 0.50 1 calc PR . -1
H21B H 0.4240 0.5614 0.4816 0.065 Uiso 0.50 1 calc PR . -1
N3 N 0.31470(17) 0.52064(4) 0.57522(12) 0.0418(3) Uani 0.50 1 d P . -1
N4 N 0.29196(18) 0.46974(4) 0.42678(12) 0.0418(3) Uani 0.50 1 d P . -1
Cu1 Cu 0.75705(4) 0.362164(9) 0.60128(2) 0.07998(11) Uani 0.5458(3) 1 d P A 1
Cu1' Cu 0.85512(5) 0.360988(11) 0.59520(3) 0.08112(14) Uani 0.4542(3) 1 d P A 2
Cu2 Cu 0.79392(2) 0.289610(5) 0.525334(15) 0.09205(7) Uani 1 1 d . . .
Cu3 Cu 0.79599(2) 0.393374(5) 0.429620(12) 0.08134(6) Uani 1 1 d . . .
I1 I 0.808635(13) 0.440657(3) 0.598310(6) 0.08137(3) Uani 1 1 d . A .
I2 I 0.809661(9) 0.305450(3) 0.728300(6) 0.06198(2) Uani 1 1 d . A .
I3 I 0.545394(8) 0.338789(3) 0.458271(6) 0.05654(2) Uani 1 1 d . A .
I4 I 1.031778(8) 0.334500(3) 0.437903(6) 0.05749(2) Uani 1 1 d . A .
I5 I 0.773220(9) 0.209900(2) 0.494140(6) 0.06356(2) Uani 1 1 d . A .
I6 I 0.773833(11) 0.436931(2) 0.274167(6) 0.06989(3) Uani 1 1 d . A .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C22 C21 1.516(3) . ?
C22 N4 1.572(3) . ?
C23 C24 1.551(3) . ?
C23 N3 1.521(2) . ?
C24 N4 1.495(3) . ?
C1 C2 1.460(2) . ?
C2 C3 1.5075(17) . ?
C3 C4 1.5001(16) . ?
C4 N1 1.5008(15) . ?
C5 C6 1.4683(17) . ?
C5 N1 1.4922(15) . ?
C6 N2 1.5179(14) . ?
C7 C8 1.4998(17) . ?
C7 N1 1.4498(14) . ?
C8 N2 1.4958(14) . ?
C9 C10 1.4908(17) . ?
C9 N1 1.5084(14) . ?
C10 N2 1.4903(14) . ?
C11 C12 1.5111(19) . ?
C11 N2 1.5400(14) . ?
C12 C13 1.515(2) . ?
C13 C14 1.450(3) . ?
C15 C16 1.436(3) . ?
C16 C17 1.570(2) . ?
C17 C18 1.4137(18) . ?
C18 N3 1.6243(19) . ?
C18 N4 1.4528(19) 3_566 ?
C19 C20 1.456(4) . ?
C19 N3 1.410(3) . ?
C20 N4 1.505(3) . ?
C21 N3 1.483(3) . ?
N4 C18 1.4528(19) 3_566 ?
Cu1 Cu2 2.5083(4) . ?
Cu1 Cu3 2.5475(4) . ?
Cu1 I1 2.4901(3) . ?
Cu1 I2 2.5120(3) . ?
Cu1 I3 2.7592(4) . ?
Cu1' Cu2 2.4778(4) . ?
Cu1' Cu3 2.5162(4) . ?
Cu1' I1 2.5189(4) . ?
Cu1' I2 2.5340(4) . ?
Cu1' I4 2.7477(4) . ?
Cu2 I2 2.8021(3) . ?
Cu2 I3 2.7844(2) . ?
Cu2 I4 2.7488(2) . ?
Cu2 I5 2.5299(3) . ?
Cu3 I1 2.7262(2) . ?
Cu3 I3 2.7746(2) . ?
Cu3 I4 2.7388(2) . ?
Cu3 I6 2.5172(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 C22 N4 111.26(16) . . ?
N3 C23 C24 107.30(16) . . ?
N4 C24 C23 112.15(16) . . ?
C1 C2 C3 114.93(12) . . ?
C4 C3 C2 112.80(10) . . ?
C3 C4 N1 115.19(9) . . ?
C6 C5 N1 113.19(10) . . ?
C5 C6 N2 109.41(9) . . ?
N1 C7 C8 113.65(10) . . ?
N2 C8 C7 108.45(9) . . ?
C10 C9 N1 111.85(9) . . ?
N2 C10 C9 109.90(9) . . ?
C12 C11 N2 113.45(10) . . ?
C11 C12 C13 109.75(13) . . ?
C14 C13 C12 114.76(17) . . ?
C15 C16 C17 112.25(14) . . ?
C18 C17 C16 111.18(12) . . ?
C17 C18 N3 114.86(11) . . ?
C17 C18 N4 120.77(12) . 3_566 ?
N4 C18 N3 11.80(8) 3_566 . ?
N3 C19 C20 108.2(2) . . ?
C19 C20 N4 116.5(2) . . ?
C4 N1 C9 107.58(8) . . ?
C5 N1 C4 112.20(9) . . ?
C5 N1 C9 107.76(9) . . ?
C7 N1 C4 115.75(9) . . ?
C7 N1 C5 106.18(11) . . ?
C7 N1 C9 107.01(8) . . ?
C6 N2 C11 111.31(8) . . ?
C8 N2 C6 109.41(8) . . ?
C8 N2 C11 107.45(8) . . ?
C10 N2 C6 108.43(8) . . ?
C10 N2 C8 107.46(8) . . ?
C10 N2 C11 112.67(8) . . ?
N3 C21 C22 109.07(16) . . ?
C23 N3 C18 99.73(13) . . ?
C19 N3 C23 108.11(18) . . ?
C19 N3 C18 115.14(16) . . ?
C19 N3 C21 115.55(17) . . ?
C21 N3 C23 108.13(16) . . ?
C21 N3 C18 108.79(12) . . ?
C24 N4 C22 103.19(14) . . ?
C24 N4 C20 108.24(16) . . ?
C18 N4 C22 103.95(14) 3_566 . ?
C18 N4 C24 117.40(14) 3_566 . ?
C18 N4 C20 117.94(14) 3_566 . ?
C20 N4 C22 104.00(16) . . ?
Cu2 Cu1 Cu3 87.290(12) . . ?
Cu2 Cu1 I2 67.857(10) . . ?
Cu2 Cu1 I3 63.612(9) . . ?
Cu3 Cu1 I3 62.897(9) . . ?
I1 Cu1 Cu2 149.214(16) . . ?
I1 Cu1 Cu3 65.515(8) . . ?
I1 Cu1 I2 132.247(14) . . ?
I1 Cu1 I3 111.486(12) . . ?
I2 Cu1 Cu3 150.863(15) . . ?
I2 Cu1 I3 114.538(12) . . ?
Cu2 Cu1' Cu3 88.649(15) . . ?
Cu2 Cu1' I1 149.348(19) . . ?
Cu2 Cu1' I2 67.977(11) . . ?
Cu2 Cu1' I4 63.226(10) . . ?
Cu3 Cu1' I1 65.563(10) . . ?
Cu3 Cu1' I2 151.689(18) . . ?
Cu3 Cu1' I4 62.522(11) . . ?
I1 Cu1' I2 129.709(17) . . ?
I1 Cu1' I4 113.440(14) . . ?
I2 Cu1' I4 115.685(14) . . ?
Cu1 Cu2 I2 56.135(8) . . ?
Cu1 Cu2 I3 62.587(9) . . ?
Cu1 Cu2 I4 79.124(10) . . ?
Cu1 Cu2 I5 161.391(12) . . ?
Cu1' Cu2 Cu1 19.577(13) . . ?
Cu1' Cu2 I2 56.964(10) . . ?
Cu1' Cu2 I3 78.025(12) . . ?
Cu1' Cu2 I4 63.183(11) . . ?
Cu1' Cu2 I5 164.401(13) . . ?
I3 Cu2 I2 105.142(7) . . ?
I4 Cu2 I2 107.370(7) . . ?
I4 Cu2 I3 98.576(7) . . ?
I5 Cu2 I2 109.964(7) . . ?
I5 Cu2 I3 115.683(8) . . ?
I5 Cu2 I4 118.775(8) . . ?
Cu1 Cu3 I1 56.227(8) . . ?
Cu1 Cu3 I3 62.284(9) . . ?
Cu1 Cu3 I4 78.652(9) . . ?
Cu1' Cu3 Cu1 19.273(13) . . ?
Cu1' Cu3 I1 57.266(10) . . ?
Cu1' Cu3 I3 77.591(11) . . ?
Cu1' Cu3 I4 62.882(10) . . ?
Cu1' Cu3 I6 168.792(12) . . ?
I1 Cu3 I3 104.222(7) . . ?
I1 Cu3 I4 107.409(7) . . ?
I4 Cu3 I3 99.053(7) . . ?
I6 Cu3 Cu1 164.406(11) . . ?
I6 Cu3 I1 114.496(8) . . ?
I6 Cu3 I3 112.974(8) . . ?
I6 Cu3 I4 116.924(7) . . ?
Cu1 I1 Cu1' 19.488(13) . . ?
Cu1 I1 Cu3 58.257(9) . . ?
Cu1' I1 Cu3 57.171(10) . . ?
Cu1 I2 Cu1' 19.348(13) . . ?
Cu1 I2 Cu2 56.008(8) . . ?
Cu1' I2 Cu2 55.059(10) . . ?
Cu1 I3 Cu2 53.801(8) . . ?
Cu1 I3 Cu3 54.819(8) . . ?
Cu3 I3 Cu2 77.765(7) . . ?
Cu1' I4 Cu2 53.590(9) . . ?
Cu3 I4 Cu1' 54.595(9) . . ?
Cu3 I4 Cu2 78.973(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C21 N3 C23 -64.5(2) . . . . ?
C22 C21 N3 C18 -171.89(14) . . . . ?
C22 C21 N3 C19 56.8(2) . . . . ?
C23 C24 N4 C22 -63.2(2) . . . . ?
C23 C24 N4 C18 -176.77(15) . . . 3_566 ?
C23 C24 N4 C20 46.6(2) . . . . ?
C24 C23 N3 C18 172.93(15) . . . . ?
C24 C23 N3 C19 -66.4(2) . . . . ?
C24 C23 N3 C21 59.3(2) . . . . ?
C1 C2 C3 C4 -168.12(12) . . . . ?
C2 C3 C4 N1 -176.55(10) . . . . ?
C3 C4 N1 C5 63.42(13) . . . . ?
C3 C4 N1 C7 -58.66(14) . . . . ?
C3 C4 N1 C9 -178.23(10) . . . . ?
C5 C6 N2 C8 59.24(13) . . . . ?
C5 C6 N2 C10 -57.68(13) . . . . ?
C5 C6 N2 C11 177.84(11) . . . . ?
C6 C5 N1 C4 176.42(11) . . . . ?
C6 C5 N1 C7 -56.20(15) . . . . ?
C6 C5 N1 C9 58.18(15) . . . . ?
C7 C8 N2 C6 -53.79(11) . . . . ?
C7 C8 N2 C10 63.74(11) . . . . ?
C7 C8 N2 C11 -174.76(9) . . . . ?
C8 C7 N1 C4 -172.87(10) . . . . ?
C8 C7 N1 C5 61.91(12) . . . . ?
C8 C7 N1 C9 -52.99(13) . . . . ?
C9 C10 N2 C6 61.38(11) . . . . ?
C9 C10 N2 C8 -56.78(11) . . . . ?
C9 C10 N2 C11 -174.94(9) . . . . ?
C10 C9 N1 C4 -175.07(10) . . . . ?
C10 C9 N1 C5 -53.90(12) . . . . ?
C10 C9 N1 C7 59.93(12) . . . . ?
C11 C12 C13 C14 -166.02(15) . . . . ?
C12 C11 N2 C6 69.42(12) . . . . ?
C12 C11 N2 C8 -170.82(10) . . . . ?
C12 C11 N2 C10 -52.64(13) . . . . ?
C15 C16 C17 C18 -175.9(2) . . . . ?
C16 C17 C18 N3 176.57(13) . . . . ?
C16 C17 C18 N4 -171.87(14) . . . 3_566 ?
C17 C18 N3 C23 96.52(16) . . . . ?
C17 C18 N3 C19 -18.9(2) . . . . ?
C17 C18 N3 C21 -150.41(15) . . . . ?
C19 C20 N4 C22 58.3(3) . . . . ?
C19 C20 N4 C24 -50.9(3) . . . . ?
C19 C20 N4 C18 172.8(2) . . . 3_566 ?
C20 C19 N3 C23 65.2(3) . . . . ?
C20 C19 N3 C18 175.64(18) . . . . ?
C20 C19 N3 C21 -56.1(3) . . . . ?
N1 C5 C6 N2 -2.63(16) . . . . ?
N1 C7 C8 N2 -7.01(14) . . . . ?
N1 C9 C10 N2 -4.60(13) . . . . ?
N2 C11 C12 C13 -179.72(11) . . . . ?
C21 C22 N4 C24 58.3(2) . . . . ?
C21 C22 N4 C18 -178.64(15) . . . 3_566 ?
C21 C22 N4 C20 -54.6(2) . . . . ?
N3 C23 C24 N4 6.8(2) . . . . ?
N3 C19 C20 N4 -5.6(3) . . . . ?
N4 C22 C21 N3 3.5(2) . . . . ?
N4 C18 N3 C23 -26.1(4) 3_566 . . . ?
N4 C18 N3 C19 -141.5(5) 3_566 . . . ?
N4 C18 N3 C21 86.9(4) 3_566 . . . ?
Cu1 Cu2 I2 Cu1' -23.494(15) . . . . ?
Cu1 Cu2 I3 Cu3 55.118(10) . . . . ?
Cu1 Cu2 I4 Cu1' 12.064(13) . . . . ?
Cu1 Cu2 I4 Cu3 -41.801(9) . . . . ?
Cu1 Cu3 I1 Cu1' 23.062(15) . . . . ?
Cu1 Cu3 I3 Cu2 -54.089(9) . . . . ?
Cu1 Cu3 I4 Cu1' -11.789(12) . . . . ?
Cu1 Cu3 I4 Cu2 41.097(9) . . . . ?
Cu1' Cu2 I2 Cu1 23.494(15) . . . . ?
Cu1' Cu2 I3 Cu1 -12.845(13) . . . . ?
Cu1' Cu2 I3 Cu3 42.273(11) . . . . ?
Cu1' Cu2 I4 Cu3 -53.865(12) . . . . ?
Cu1' Cu3 I1 Cu1 -23.062(15) . . . . ?
Cu1' Cu3 I3 Cu1 12.523(12) . . . . ?
Cu1' Cu3 I3 Cu2 -41.566(10) . . . . ?
Cu1' Cu3 I4 Cu2 52.886(11) . . . . ?
Cu2 Cu1 Cu3 Cu1' -78.49(3) . . . . ?
Cu2 Cu1 Cu3 I1 -165.148(14) . . . . ?
Cu2 Cu1 Cu3 I3 61.601(9) . . . . ?
Cu2 Cu1 Cu3 I4 -45.061(9) . . . . ?
Cu2 Cu1 Cu3 I6 137.58(4) . . . . ?
Cu2 Cu1 I1 Cu1' -50.62(4) . . . . ?
Cu2 Cu1 I1 Cu3 30.02(3) . . . . ?
Cu2 Cu1 I2 Cu1' 80.52(3) . . . . ?
Cu2 Cu1 I3 Cu3 -101.223(11) . . . . ?
Cu2 Cu1' Cu3 Cu1 82.35(3) . . . . ?
Cu2 Cu1' Cu3 I1 162.924(17) . . . . ?
Cu2 Cu1' Cu3 I3 46.790(10) . . . . ?
Cu2 Cu1' Cu3 I4 -60.289(10) . . . . ?
Cu2 Cu1' Cu3 I6 -152.17(6) . . . . ?
Cu2 Cu1' I1 Cu1 51.77(4) . . . . ?
Cu2 Cu1' I1 Cu3 -35.16(3) . . . . ?
Cu2 Cu1' I2 Cu1 -86.05(3) . . . . ?
Cu2 Cu1' I4 Cu3 103.452(13) . . . . ?
Cu3 Cu1 Cu2 Cu1' 78.59(3) . . . . ?
Cu3 Cu1 Cu2 I2 164.435(14) . . . . ?
Cu3 Cu1 Cu2 I3 -60.944(9) . . . . ?
Cu3 Cu1 Cu2 I4 44.762(9) . . . . ?
Cu3 Cu1 Cu2 I5 -150.35(3) . . . . ?
Cu3 Cu1 I1 Cu1' -80.64(3) . . . . ?
Cu3 Cu1 I2 Cu1' 47.12(4) . . . . ?
Cu3 Cu1 I2 Cu2 -33.40(3) . . . . ?
Cu3 Cu1 I3 Cu2 101.223(11) . . . . ?
Cu3 Cu1' Cu2 Cu1 -82.56(3) . . . . ?
Cu3 Cu1' Cu2 I2 -163.635(17) . . . . ?
Cu3 Cu1' Cu2 I3 -46.477(10) . . . . ?
Cu3 Cu1' Cu2 I4 59.665(10) . . . . ?
Cu3 Cu1' Cu2 I5 160.92(4) . . . . ?
Cu3 Cu1' I1 Cu1 86.93(3) . . . . ?
Cu3 Cu1' I2 Cu1 -49.62(4) . . . . ?
Cu3 Cu1' I2 Cu2 36.44(3) . . . . ?
Cu3 Cu1' I4 Cu2 -103.452(13) . . . . ?
I1 Cu1 Cu2 Cu1' 51.47(4) . . . . ?
I1 Cu1 Cu2 I2 137.32(3) . . . . ?
I1 Cu1 Cu2 I3 -88.06(3) . . . . ?
I1 Cu1 Cu2 I4 17.65(3) . . . . ?
I1 Cu1 Cu2 I5 -177.46(2) . . . . ?
I1 Cu1 Cu3 Cu1' 86.66(3) . . . . ?
I1 Cu1 Cu3 I3 -133.251(10) . . . . ?
I1 Cu1 Cu3 I4 120.087(9) . . . . ?
I1 Cu1 Cu3 I6 -57.27(4) . . . . ?
I1 Cu1 I2 Cu1' -71.52(3) . . . . ?
I1 Cu1 I2 Cu2 -152.05(2) . . . . ?
I1 Cu1 I3 Cu2 146.651(17) . . . . ?
I1 Cu1 I3 Cu3 45.428(10) . . . . ?
I1 Cu1' Cu2 Cu1 -50.93(4) . . . . ?
I1 Cu1' Cu2 I2 -132.01(4) . . . . ?
I1 Cu1' Cu2 I3 -14.85(4) . . . . ?
I1 Cu1' Cu2 I4 91.29(4) . . . . ?
I1 Cu1' Cu2 I5 -167.45(3) . . . . ?
I1 Cu1' Cu3 Cu1 -80.58(3) . . . . ?
I1 Cu1' Cu3 I3 -116.134(10) . . . . ?
I1 Cu1' Cu3 I4 136.786(12) . . . . ?
I1 Cu1' Cu3 I6 44.91(7) . . . . ?
I1 Cu1' I2 Cu1 64.45(3) . . . . ?
I1 Cu1' I2 Cu2 150.50(3) . . . . ?
I1 Cu1' I4 Cu2 -146.25(2) . . . . ?
I1 Cu1' I4 Cu3 -42.800(12) . . . . ?
I1 Cu3 I3 Cu1 -38.652(9) . . . . ?
I1 Cu3 I3 Cu2 -92.742(8) . . . . ?
I1 Cu3 I4 Cu1' 37.130(11) . . . . ?
I1 Cu3 I4 Cu2 90.016(8) . . . . ?
I2 Cu1 Cu2 Cu1' -85.85(3) . . . . ?
I2 Cu1 Cu2 I3 134.620(10) . . . . ?
I2 Cu1 Cu2 I4 -119.674(9) . . . . ?
I2 Cu1 Cu2 I5 45.22(4) . . . . ?
I2 Cu1 Cu3 Cu1' -47.80(4) . . . . ?
I2 Cu1 Cu3 I1 -134.45(3) . . . . ?
I2 Cu1 Cu3 I3 92.30(3) . . . . ?
I2 Cu1 Cu3 I4 -14.37(3) . . . . ?
I2 Cu1 Cu3 I6 168.27(2) . . . . ?
I2 Cu1 I1 Cu1' 71.36(4) . . . . ?
I2 Cu1 I1 Cu3 152.00(2) . . . . ?
I2 Cu1 I3 Cu2 -46.447(11) . . . . ?
I2 Cu1 I3 Cu3 -147.670(16) . . . . ?
I2 Cu1' Cu2 Cu1 81.08(3) . . . . ?
I2 Cu1' Cu2 I3 117.158(9) . . . . ?
I2 Cu1' Cu2 I4 -136.700(12) . . . . ?
I2 Cu1' Cu2 I5 -35.44(5) . . . . ?
I2 Cu1' Cu3 Cu1 48.93(4) . . . . ?
I2 Cu1' Cu3 I1 129.51(4) . . . . ?
I2 Cu1' Cu3 I3 13.37(4) . . . . ?
I2 Cu1' Cu3 I4 -93.71(4) . . . . ?
I2 Cu1' Cu3 I6 174.41(4) . . . . ?
I2 Cu1' I1 Cu1 -64.67(3) . . . . ?
I2 Cu1' I1 Cu3 -151.60(3) . . . . ?
I2 Cu1' I4 Cu2 44.869(12) . . . . ?
I2 Cu1' I4 Cu3 148.32(2) . . . . ?
I2 Cu2 I3 Cu1 37.755(9) . . . . ?
I2 Cu2 I3 Cu3 92.873(7) . . . . ?
I2 Cu2 I4 Cu1' -37.043(11) . . . . ?
I2 Cu2 I4 Cu3 -90.908(7) . . . . ?
I3 Cu1 Cu2 Cu1' 139.53(4) . . . . ?
I3 Cu1 Cu2 I2 -134.620(10) . . . . ?
I3 Cu1 Cu2 I4 105.706(8) . . . . ?
I3 Cu1 Cu2 I5 -89.41(4) . . . . ?
I3 Cu1 Cu3 Cu1' -140.09(3) . . . . ?
I3 Cu1 Cu3 I1 133.251(10) . . . . ?
I3 Cu1 Cu3 I4 -106.662(7) . . . . ?
I3 Cu1 Cu3 I6 75.98(4) . . . . ?
I3 Cu1 I1 Cu1' -124.81(4) . . . . ?
I3 Cu1 I1 Cu3 -44.172(10) . . . . ?
I3 Cu1 I2 Cu1' 125.03(4) . . . . ?
I3 Cu1 I2 Cu2 44.501(10) . . . . ?
I3 Cu2 I2 Cu1 -40.888(11) . . . . ?
I3 Cu2 I2 Cu1' -64.381(13) . . . . ?
I3 Cu2 I4 Cu1' 71.859(12) . . . . ?
I3 Cu2 I4 Cu3 17.994(6) . . . . ?
I3 Cu3 I1 Cu1 41.696(11) . . . . ?
I3 Cu3 I1 Cu1' 64.758(13) . . . . ?
I3 Cu3 I4 Cu1' -70.970(11) . . . . ?
I3 Cu3 I4 Cu2 -18.084(6) . . . . ?
I4 Cu1' Cu2 Cu1 -142.23(4) . . . . ?
I4 Cu1' Cu2 I2 136.700(12) . . . . ?
I4 Cu1' Cu2 I3 -106.142(8) . . . . ?
I4 Cu1' Cu2 I5 101.26(5) . . . . ?
I4 Cu1' Cu3 Cu1 142.64(3) . . . . ?
I4 Cu1' Cu3 I1 -136.786(12) . . . . ?
I4 Cu1' Cu3 I3 107.079(8) . . . . ?
I4 Cu1' Cu3 I6 -91.88(6) . . . . ?
I4 Cu1' I1 Cu1 128.39(4) . . . . ?
I4 Cu1' I1 Cu3 41.461(12) . . . . ?
I4 Cu1' I2 Cu1 -128.85(4) . . . . ?
I4 Cu1' I2 Cu2 -42.799(12) . . . . ?
I4 Cu2 I2 Cu1 63.383(11) . . . . ?
I4 Cu2 I2 Cu1' 39.890(12) . . . . ?
I4 Cu2 I3 Cu1 -72.952(11) . . . . ?
I4 Cu2 I3 Cu3 -17.834(6) . . . . ?
I4 Cu3 I1 Cu1 -62.757(11) . . . . ?
I4 Cu3 I1 Cu1' -39.695(12) . . . . ?
I4 Cu3 I3 Cu1 72.014(9) . . . . ?
I4 Cu3 I3 Cu2 17.925(6) . . . . ?
I5 Cu2 I2 Cu1 -166.056(14) . . . . ?
I5 Cu2 I2 Cu1' 170.451(15) . . . . ?
I5 Cu2 I3 Cu1 159.263(13) . . . . ?
I5 Cu2 I3 Cu3 -145.619(9) . . . . ?
I5 Cu2 I4 Cu1' -162.490(15) . . . . ?
I5 Cu2 I4 Cu3 143.645(9) . . . . ?
I6 Cu3 I1 Cu1 165.610(14) . . . . ?
I6 Cu3 I1 Cu1' -171.328(15) . . . . ?
I6 Cu3 I3 Cu1 -163.544(12) . . . . ?
I6 Cu3 I3 Cu2 142.367(8) . . . . ?
I6 Cu3 I4 Cu1' 167.416(14) . . . . ?
I6 Cu3 I4 Cu2 -139.699(8) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_298K
_database_code_depnum_ccdc_archive 'CCDC 1046198'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C7 H15 N), Cu2.99 I6'
_chemical_formula_sum            'C21 H45 Cu2.99 I6 N3'
_chemical_formula_weight         1291.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I C H N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.6034(3)
_cell_length_b                   13.5945(6)
_cell_length_c                   31.2560(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3655.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3065
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2780
_cell_measurement_theta_min      3.4060
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.139
_exptl_absorpt_coefficient_mu    6.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2387
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12554
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.703
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   38.00   1.0000   10.6250
omega____ theta____ kappa____ phi______ frames
    -       15.5636   38.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00   83.00   1.0000   10.6250
omega____ theta____ kappa____ phi______ frames
    -       15.5636   77.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   31.00   1.0000   10.6250
omega____ theta____ kappa____ phi______ frames
    -       15.5636   77.0000   90.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   36.00   1.0000   10.6250
omega____ theta____ kappa____ phi______ frames
    -       15.5636  -99.0000 -120.0000 61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0140578000
_diffrn_orient_matrix_UB_12      0.0285168000
_diffrn_orient_matrix_UB_13      0.0186181000
_diffrn_orient_matrix_UB_21      0.0000165000
_diffrn_orient_matrix_UB_22      0.0434459000
_diffrn_orient_matrix_UB_23      -0.0125904000
_diffrn_orient_matrix_UB_31      -0.0811476000
_diffrn_orient_matrix_UB_32      -0.0049555000
_diffrn_orient_matrix_UB_33      -0.0032099000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.545
_reflns_Friedel_fraction_full    0.733
_reflns_Friedel_fraction_max     0.704
_reflns_number_gt                5116
_reflns_number_total             6502
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 
;
 Flack x determined using 1535 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6502
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0438P)²+3.4509P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C13, C14
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3) = Uanis(N4)
4. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5) C24(0.5) H24A(0.5) H24B(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) C19(0.5) H19A(0.5) H19B(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 C21(0.5) H21A(0.5) H21B(0.5) N3(0.5) N4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C22(H22A,H22B), C2(H2A,H2B), C3(H3A,H3B),
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B),
 C16(H16A,H16B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C18(H18A,H18B),
  C19(H19A,H19B), C10(H10A,H10B), C17(H17A,H17B), C20(H20A,H20B), C21(H21A,H21B)
5.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.182(6) 0.391(3) 0.4773(13) 0.098(14) Uani 0.5 1 d . . P A -1
H23A H 0.2624 0.3461 0.4679 0.117 Uiso 0.5 1 calc R . P A -1
H23B H 0.0828 0.3577 0.4749 0.117 Uiso 0.5 1 calc R . P A -1
C24 C 0.182(5) 0.478(3) 0.4496(11) 0.081(11) Uani 0.5 1 d . . P A -1
H24A H 0.0915 0.4764 0.4311 0.097 Uiso 0.5 1 calc R . P A -1
H24B H 0.2741 0.4775 0.4318 0.097 Uiso 0.5 1 calc R . P A -1
C22 C 0.348(3) 0.569(3) 0.4990(13) 0.057(9) Uani 0.5 1 d . . P A -1
H22A H 0.4298 0.5625 0.4779 0.068 Uiso 0.5 1 calc R . P A -1
H22B H 0.3657 0.6279 0.5159 0.068 Uiso 0.5 1 calc R . P A -1
C2 C 0.835(2) 0.2598(15) 0.8645(6) 0.082(5) Uani 1 1 d . . . . .
H2A H 0.9163 0.2159 0.8743 0.099 Uiso 1 1 calc R . . . .
H2B H 0.8827 0.3224 0.8575 0.099 Uiso 1 1 calc R . . . .
C3 C 0.763(2) 0.2174(12) 0.8243(5) 0.069(4) Uani 1 1 d . . . . .
H3A H 0.6693 0.2536 0.8173 0.083 Uiso 1 1 calc R . . . .
H3B H 0.7342 0.1494 0.8293 0.083 Uiso 1 1 calc R . . . .
C4 C 0.8754(19) 0.2225(13) 0.7869(5) 0.068(4) Uani 1 1 d . . . . .
H4A H 0.8984 0.2911 0.7810 0.082 Uiso 1 1 calc R . . . .
H4B H 0.9719 0.1909 0.7952 0.082 Uiso 1 1 calc R . . . .
C5 C 0.6687(19) 0.2137(16) 0.7300(5) 0.087(6) Uani 1 1 d . . . . .
H5A H 0.6755 0.2846 0.7272 0.105 Uiso 1 1 calc R . . . .
H5B H 0.5869 0.1991 0.7504 0.105 Uiso 1 1 calc R . . . .
C6 C 0.6273(19) 0.1694(12) 0.6873(5) 0.062(4) Uani 1 1 d . . . . .
H6A H 0.5242 0.1408 0.6887 0.074 Uiso 1 1 calc R . . . .
H6B H 0.6267 0.2203 0.6656 0.074 Uiso 1 1 calc R . . . .
C7 C 0.9356(19) 0.1921(14) 0.7120(6) 0.074(5) Uani 1 1 d . . . . .
H7A H 0.9426 0.2620 0.7062 0.089 Uiso 1 1 calc R . . . .
H7B H 1.0365 0.1703 0.7222 0.089 Uiso 1 1 calc R . . . .
C8 C 0.8983(18) 0.1398(13) 0.6718(5) 0.064(5) Uani 1 1 d . . . . .
H8A H 0.9773 0.0906 0.6660 0.077 Uiso 1 1 calc R . . . .
H8B H 0.8971 0.1860 0.6482 0.077 Uiso 1 1 calc R . . . .
C9 C 0.797(3) 0.0665(12) 0.7515(6) 0.108(8) Uani 1 1 d . . . . .
H9A H 0.8948 0.0379 0.7611 0.130 Uiso 1 1 calc R . . . .
H9B H 0.7198 0.0539 0.7733 0.130 Uiso 1 1 calc R . . . .
N1 N 0.8178(13) 0.1755(9) 0.7466(4) 0.051(3) Uani 1 1 d . . . . .
C16 C 0.246(4) 0.1673(16) 0.5798(8) 0.145(12) Uani 1 1 d . . . . .
H16A H 0.3219 0.1865 0.6011 0.174 Uiso 1 1 calc R . . . .
H16B H 0.1447 0.1664 0.5936 0.174 Uiso 1 1 calc R . . . .
C11 C 0.688(2) 0.0438(13) 0.6339(5) 0.072(5) Uani 1 1 d . . . . .
H11A H 0.5926 0.0082 0.6392 0.087 Uiso 1 1 calc R . . . .
H11B H 0.6660 0.0950 0.6131 0.087 Uiso 1 1 calc R . . . .
C12 C 0.805(3) -0.0249(15) 0.6155(7) 0.102(7) Uani 1 1 d . . . . .
H12A H 0.8257 -0.0776 0.6357 0.122 Uiso 1 1 calc R . . . .
H12B H 0.9018 0.0099 0.6104 0.122 Uiso 1 1 calc R . . . .
C13 C 0.744(3) -0.0690(17) 0.5728(8) 0.124(9) Uani 1 1 d . U . . .
H13A H 0.6607 -0.1145 0.5793 0.148 Uiso 1 1 calc R . . . .
H13B H 0.7009 -0.0161 0.5558 0.148 Uiso 1 1 calc R . . . .
C18 C 0.194(2) 0.3397(13) 0.5571(6) 0.084(6) Uani 1 1 d . . . . .
H18A H 0.2495 0.3559 0.5831 0.100 Uiso 1 1 calc R . . A .
H18B H 0.0843 0.3350 0.5645 0.100 Uiso 1 1 calc R . . . .
C19 C 0.061(4) 0.495(3) 0.5306(11) 0.067(9) Uani 0.5 1 d . . P A -1
H19A H -0.0320 0.4579 0.5234 0.081 Uiso 0.5 1 calc R . P A -1
H19B H 0.0500 0.5165 0.5601 0.081 Uiso 0.5 1 calc R . P A -1
N2 N 0.7436(13) 0.0915(9) 0.6757(4) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.860(5) -0.120(2) 0.5472(10) 0.193(16) Uani 1 1 d . U . . .
H14A H 0.8104 -0.1502 0.5229 0.289 Uiso 1 1 calc GR . . . .
H14B H 0.9088 -0.1704 0.5642 0.289 Uiso 1 1 calc GR . . . .
H14C H 0.9371 -0.0744 0.5375 0.289 Uiso 1 1 calc GR . . . .
C1 C 0.724(3) 0.2747(19) 0.8992(7) 0.132(9) Uani 1 1 d . . . . .
H1A H 0.6333 0.3071 0.8883 0.198 Uiso 1 1 calc GR . . . .
H1B H 0.7712 0.3146 0.9210 0.198 Uiso 1 1 calc GR . . . .
H1C H 0.6957 0.2122 0.9111 0.198 Uiso 1 1 calc GR . . . .
C10 C 0.7501(18) 0.0190(12) 0.7119(5) 0.067(5) Uani 1 1 d . . . . .
H10A H 0.6485 -0.0107 0.7157 0.080 Uiso 1 1 calc R . . . .
H10B H 0.8232 -0.0329 0.7049 0.080 Uiso 1 1 calc R . . . .
C17 C 0.244(3) 0.2459(14) 0.5433(7) 0.114(8) Uani 1 1 d . . . . .
H17A H 0.3477 0.2518 0.5315 0.137 Uiso 1 1 calc R . . . .
H17B H 0.1757 0.2234 0.5206 0.137 Uiso 1 1 calc R . . . .
C15 C 0.281(5) 0.070(2) 0.5650(11) 0.24(2) Uani 1 1 d . . . . .
H15A H 0.3801 0.0711 0.5507 0.354 Uiso 1 1 calc GR . . . .
H15B H 0.2023 0.0490 0.5455 0.354 Uiso 1 1 calc GR . . . .
H15C H 0.2860 0.0262 0.5890 0.354 Uiso 1 1 calc GR . . . .
C20 C 0.068(3) 0.584(3) 0.5024(14) 0.070(11) Uani 0.5 1 d . . P A -1
H20A H -0.0282 0.5923 0.4868 0.084 Uiso 0.5 1 calc R . P A -1
H20B H 0.0862 0.6429 0.5194 0.084 Uiso 0.5 1 calc R . P A -1
C21 C 0.337(4) 0.475(3) 0.5283(13) 0.078(13) Uani 0.5 1 d . . P A -1
H21A H 0.4244 0.4329 0.5211 0.094 Uiso 0.5 1 calc R . P A -1
H21B H 0.3521 0.4962 0.5576 0.094 Uiso 0.5 1 calc R . P A -1
N3 N 0.212(12) 0.420(5) 0.527(2) 0.047(8) Uani 0.5 1 d . . P A -1
N4 N 0.179(12) 0.570(5) 0.477(2) 0.047(8) Uani 0.5 1 d . . P A -1
Cu1 Cu 0.743(3) 0.6015(5) 0.6379(2) 0.084(4) Uani 0.55(4) 1 d . . . . .
Cu1' Cu 0.644(4) 0.5951(7) 0.6390(2) 0.083(5) Uani 0.44(4) 1 d . . . . .
Cu2 Cu 0.7039(3) 0.42987(16) 0.60659(7) 0.0842(7) Uani 1 1 d . . . . .
Cu3 Cu 0.7059(3) 0.5256(2) 0.71033(7) 0.0942(7) Uani 1 1 d . . . . .
I1 I 0.69048(12) 0.72824(7) 0.69454(4) 0.0640(3) Uani 1 1 d . . . . .
I2 I 0.69142(19) 0.59815(9) 0.55936(4) 0.0841(4) Uani 1 1 d . . . . .
I3 I 0.95450(11) 0.45809(8) 0.66116(3) 0.0582(3) Uani 1 1 d . . . . .
I4 I 0.46818(11) 0.43785(8) 0.66551(4) 0.0594(3) Uani 1 1 d . . . . .
I5 I 0.72592(16) 0.27417(8) 0.56310(3) 0.0722(3) Uani 1 1 d . . . . .
I6 I 0.72678(12) 0.49409(9) 0.79012(3) 0.0655(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C24 1.46(5) . ?
C23 N3 1.64(6) . ?
C24 N4 1.52(6) . ?
C22 C21 1.57(4) . ?
C22 N4 1.61(12) . ?
C2 C3 1.51(2) . ?
C2 C1 1.46(3) . ?
C3 C4 1.52(2) . ?
C4 N1 1.498(19) . ?
C5 C6 1.51(2) . ?
C5 N1 1.477(19) . ?
C6 N2 1.502(19) . ?
C7 C8 1.48(2) . ?
C7 N1 1.497(19) . ?
C8 N2 1.49(2) . ?
C9 N1 1.50(2) . ?
C9 C10 1.45(2) . ?
C16 C17 1.56(3) . ?
C16 C15 1.43(3) . ?
C11 C12 1.49(3) . ?
C11 N2 1.53(2) . ?
C12 C13 1.55(3) . ?
C13 C14 1.46(3) . ?
C18 C17 1.41(2) . ?
C18 N3 1.45(9) . ?
C19 C20 1.50(5) . ?
C19 N3 1.65(7) . ?
N2 C10 1.502(17) . ?
C20 N4 1.26(7) . ?
C21 N3 1.30(12) . ?
N4 C18 1.63(8) 3_566 ?
Cu1 Cu1' 0.852(10) . ?
Cu1 Cu2 2.551(8) . ?
Cu1 Cu3 2.508(10) . ?
Cu1 I1 2.511(9) . ?
Cu1 I2 2.495(7) . ?
Cu1 I3 2.766(17) . ?
Cu1' Cu2 2.516(9) . ?
Cu1' Cu3 2.480(10) . ?
Cu1' I1 2.540(12) . ?
Cu1' I2 2.521(9) . ?
Cu1' I4 2.75(2) . ?
Cu2 I2 2.725(2) . ?
Cu2 I3 2.776(3) . ?
Cu2 I4 2.741(3) . ?
Cu2 I5 2.523(2) . ?
Cu3 I1 2.802(3) . ?
Cu3 I3 2.789(3) . ?
Cu3 I4 2.751(3) . ?
Cu3 I6 2.537(3) . ?

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
C24 C23 N3 112(4) . . ?
C23 C24 N4 110(4) . . ?
C21 C22 N4 102(3) . . ?
C1 C2 C3 113.8(17) . . ?
C2 C3 C4 111.1(15) . . ?
N1 C4 C3 114.6(13) . . ?
N1 C5 C6 112.0(14) . . ?
N2 C6 C5 109.9(13) . . ?
C8 C7 N1 113.2(13) . . ?
C7 C8 N2 109.7(12) . . ?
C10 C9 N1 112.5(14) . . ?
C4 N1 C9 111.9(12) . . ?
C5 N1 C4 115.6(13) . . ?
C5 N1 C7 106.5(12) . . ?
C5 N1 C9 106.4(16) . . ?
C7 N1 C4 108.5(12) . . ?
C7 N1 C9 107.5(15) . . ?
C15 C16 C17 113(2) . . ?
C12 C11 N2 112.6(15) . . ?
C11 C12 C13 110.2(19) . . ?
C14 C13 C12 115(3) . . ?
C17 C18 N3 117(3) . . ?
C20 C19 N3 115(5) . . ?
C6 N2 C11 107.4(12) . . ?
C6 N2 C10 107.7(11) . . ?
C8 N2 C6 107.7(11) . . ?
C8 N2 C11 113.2(12) . . ?
C8 N2 C10 108.4(11) . . ?
C10 N2 C11 112.1(12) . . ?
C9 C10 N2 111.2(13) . . ?
C18 C17 C16 113.3(19) . . ?
N4 C20 C19 106(5) . . ?
N3 C21 C22 120(3) . . ?
C23 N3 C19 95(3) . . ?
C18 N3 C23 114(4) . . ?
C18 N3 C19 110(7) . . ?
C21 N3 C23 107(8) . . ?
C21 N3 C18 121(3) . . ?
C21 N3 C19 107(4) . . ?
C24 N4 C22 103(6) . . ?
C24 N4 C18 105(4) . 3_566 ?
C22 N4 C18 103(3) . 3_566 ?
C20 N4 C24 119(4) . . ?
C20 N4 C22 115(6) . . ?
C20 N4 C18 111(7) . 3_566 ?
Cu1' Cu1 Cu2 78.0(10) . . ?
Cu1' Cu1 Cu3 78.4(12) . . ?
Cu1' Cu1 I1 82.2(12) . . ?
Cu1' Cu1 I2 82.0(9) . . ?
Cu1' Cu1 I3 125.0(11) . . ?
Cu2 Cu1 I3 62.8(2) . . ?
Cu3 Cu1 Cu2 87.4(3) . . ?
Cu3 Cu1 I1 67.9(3) . . ?
Cu3 Cu1 I3 63.6(2) . . ?
I1 Cu1 Cu2 151.0(9) . . ?
I1 Cu1 I3 114.6(4) . . ?
I2 Cu1 Cu2 65.35(19) . . ?
I2 Cu1 Cu3 149.2(8) . . ?
I2 Cu1 I1 132.4(5) . . ?
I2 Cu1 I3 111.2(5) . . ?
Cu1 Cu1' Cu2 82.7(11) . . ?
Cu1 Cu1' Cu3 82.0(13) . . ?
Cu1 Cu1' I1 78.4(13) . . ?
Cu1 Cu1' I2 78.5(10) . . ?
Cu1 Cu1' I4 129.7(12) . . ?
Cu2 Cu1' I1 151.5(11) . . ?
Cu2 Cu1' I2 65.5(2) . . ?
Cu2 Cu1' I4 62.6(4) . . ?
Cu3 Cu1' Cu2 88.7(3) . . ?
Cu3 Cu1' I1 67.8(3) . . ?
Cu3 Cu1' I2 149.2(9) . . ?
Cu3 Cu1' I4 63.3(3) . . ?
I1 Cu1' I4 115.7(5) . . ?
I2 Cu1' I1 129.6(7) . . ?
I2 Cu1' I4 113.5(6) . . ?
Cu1 Cu2 I2 56.32(16) . . ?
Cu1 Cu2 I3 62.4(5) . . ?
Cu1 Cu2 I4 78.6(5) . . ?
Cu1' Cu2 Cu1 19.3(2) . . ?
Cu1' Cu2 I2 57.3(2) . . ?
Cu1' Cu2 I3 77.8(7) . . ?
Cu1' Cu2 I4 62.9(6) . . ?
Cu1' Cu2 I5 168.8(5) . . ?
I2 Cu2 I3 104.33(9) . . ?
I2 Cu2 I4 107.56(9) . . ?
I4 Cu2 I3 99.00(8) . . ?
I5 Cu2 Cu1 164.6(5) . . ?
I5 Cu2 I2 114.55(9) . . ?
I5 Cu2 I3 112.87(10) . . ?
I5 Cu2 I4 116.79(10) . . ?
Cu1 Cu3 I1 56.12(18) . . ?
Cu1 Cu3 I3 62.7(5) . . ?
Cu1 Cu3 I4 79.2(5) . . ?
Cu1 Cu3 I6 161.5(4) . . ?
Cu1' Cu3 Cu1 19.6(2) . . ?
Cu1' Cu3 I1 57.1(3) . . ?
Cu1' Cu3 I3 78.1(6) . . ?
Cu1' Cu3 I4 63.1(7) . . ?
Cu1' Cu3 I6 164.5(4) . . ?
I3 Cu3 I1 105.24(9) . . ?
I4 Cu3 I1 107.53(9) . . ?
I4 Cu3 I3 98.44(8) . . ?
I6 Cu3 I1 110.03(10) . . ?
I6 Cu3 I3 115.60(11) . . ?
I6 Cu3 I4 118.68(10) . . ?
Cu1 I1 Cu1' 19.40(19) . . ?
Cu1 I1 Cu3 56.0(2) . . ?
Cu1' I1 Cu3 55.1(2) . . ?
Cu1 I2 Cu1' 19.5(2) . . ?
Cu1 I2 Cu2 58.33(19) . . ?
Cu1' I2 Cu2 57.2(2) . . ?
Cu1 I3 Cu2 54.8(3) . . ?
Cu1 I3 Cu3 53.7(3) . . ?
Cu2 I3 Cu3 77.79(8) . . ?
Cu1' I4 Cu3 53.6(4) . . ?
Cu2 I4 Cu1' 54.6(3) . . ?
Cu2 I4 Cu3 79.00(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C24 N4 C22 69(4) . . . . ?
C23 C24 N4 C18 176(5) . . . 3_566 ?
C23 C24 N4 C20 -59(11) . . . . ?
C24 C23 N3 C18 172(5) . . . . ?
C24 C23 N3 C19 58(7) . . . . ?
C24 C23 N3 C21 -52(6) . . . . ?
C22 C21 N3 C23 54(6) . . . . ?
C22 C21 N3 C18 -174(4) . . . . ?
C22 C21 N3 C19 -47(7) . . . . ?
C2 C3 C4 N1 175.9(14) . . . . ?
C3 C4 N1 C5 56.9(19) . . . . ?
C3 C4 N1 C7 176.3(14) . . . . ?
C3 C4 N1 C9 -65(2) . . . . ?
C5 C6 N2 C8 -62.1(17) . . . . ?
C5 C6 N2 C11 175.6(14) . . . . ?
C5 C6 N2 C10 54.7(17) . . . . ?
C6 C5 N1 C4 174.5(14) . . . . ?
C6 C5 N1 C7 53.9(19) . . . . ?
C6 C5 N1 C9 -60.6(19) . . . . ?
C6 N2 C10 C9 -60.1(18) . . . . ?
C7 C8 N2 C6 55.8(16) . . . . ?
C7 C8 N2 C11 174.4(14) . . . . ?
C7 C8 N2 C10 -60.5(16) . . . . ?
C8 C7 N1 C4 174.0(14) . . . . ?
C8 C7 N1 C5 -61.0(18) . . . . ?
C8 C7 N1 C9 52.7(18) . . . . ?
C8 N2 C10 C9 56.2(19) . . . . ?
N1 C5 C6 N2 5(2) . . . . ?
N1 C7 C8 N2 5(2) . . . . ?
N1 C9 C10 N2 4(2) . . . . ?
C11 C12 C13 C14 167(2) . . . . ?
C11 N2 C10 C9 -178.0(17) . . . . ?
C12 C11 N2 C6 171.8(14) . . . . ?
C12 C11 N2 C8 53.0(18) . . . . ?
C12 C11 N2 C10 -70.1(18) . . . . ?
C19 C20 N4 C24 55(10) . . . . ?
C19 C20 N4 C22 -67(5) . . . . ?
C19 C20 N4 C18 177(4) . . . 3_566 ?
N2 C11 C12 C13 -178.7(15) . . . . ?
C1 C2 C3 C4 168.7(18) . . . . ?
C10 C9 N1 C4 -176.7(16) . . . . ?
C10 C9 N1 C5 56(2) . . . . ?
C10 C9 N1 C7 -58(2) . . . . ?
C17 C18 N3 C23 37(8) . . . . ?
C17 C18 N3 C19 142(3) . . . . ?
C17 C18 N3 C21 -93(5) . . . . ?
C15 C16 C17 C18 174(3) . . . . ?
C20 C19 N3 C23 -64(6) . . . . ?
C20 C19 N3 C18 178(4) . . . . ?
C20 C19 N3 C21 45(6) . . . . ?
C21 C22 N4 C24 -66(4) . . . . ?
C21 C22 N4 C18 -174(3) . . . 3_566 ?
C21 C22 N4 C20 65(6) . . . . ?
N3 C23 C24 N4 -11(10) . . . . ?
N3 C18 C17 C16 170(4) . . . . ?
N3 C19 C20 N4 12(7) . . . . ?
N4 C22 C21 N3 3(7) . . . . ?
Cu2 Cu1 Cu1' Cu3 89.75(15) . . . . ?
Cu2 Cu1 Cu1' I1 158.65(15) . . . . ?
Cu2 Cu1 Cu1' I2 -66.38(11) . . . . ?
Cu2 Cu1 Cu1' I4 44.8(9) . . . . ?
Cu3 Cu1 Cu1' Cu2 -89.75(15) . . . . ?
Cu3 Cu1 Cu1' I1 68.90(12) . . . . ?
Cu3 Cu1 Cu1' I2 -156.13(16) . . . . ?
Cu3 Cu1 Cu1' I4 -45.0(9) . . . . ?
I1 Cu1 Cu1' Cu2 -158.65(15) . . . . ?
I1 Cu1 Cu1' Cu3 -68.90(12) . . . . ?
I1 Cu1 Cu1' I2 134.97(14) . . . . ?
I1 Cu1 Cu1' I4 -113.9(10) . . . . ?
I2 Cu1 Cu1' Cu2 66.38(11) . . . . ?
I2 Cu1 Cu1' Cu3 156.13(16) . . . . ?
I2 Cu1 Cu1' I1 -134.97(14) . . . . ?
I2 Cu1 Cu1' I4 111.1(10) . . . . ?
I3 Cu1 Cu1' Cu2 -44.0(9) . . . . ?
I3 Cu1 Cu1' Cu3 45.8(9) . . . . ?
I3 Cu1 Cu1' I1 114.7(8) . . . . ?
I3 Cu1 Cu1' I2 -110.4(8) . . . . ?
I3 Cu1 Cu1' I4 0.8(18) . . . . ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_373k
_database_code_depnum_ccdc_archive 'CCDC 1046199'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
_audit_creation_date             2014-11-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '1.5(C14 H30 N2), Cu3.01 I6'
_chemical_formula_sum            'C21 H45 Cu3.01 I6 N3'
_chemical_formula_weight         1292.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu I C N H'
_chemical_oxdiff_usercomment     'Cu I C N H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 2 21 21'
_space_group_name_Hall           'P 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.6312(5)
_cell_length_b                   13.6767(8)
_cell_length_c                   31.2048(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3683.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2683
_cell_measurement_temperature    373.2(4)
_cell_measurement_theta_max      25.1480
_cell_measurement_theta_min      3.2420
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    6.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       column
_exptl_crystal_F_000             2389
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11568
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      373.2(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00    5.00   1.0000   10.7750
omega____ theta____ kappa____ phi______ frames
    -       19.3738  -57.0000   90.0000 37

#__ type_ start__ end____ width___ exp.time_
  2 omega   13.00   40.00   1.0000   10.7750
omega____ theta____ kappa____ phi______ frames
    -      -19.8425   77.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -47.00  -22.00   1.0000   10.7750
omega____ theta____ kappa____ phi______ frames
    -      -19.8425   77.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00    7.00   1.0000   10.7750
omega____ theta____ kappa____ phi______ frames
    -      -19.8425  -77.0000 -150.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0028920000
_diffrn_orient_matrix_UB_12      -0.0462622000
_diffrn_orient_matrix_UB_13      0.0102490000
_diffrn_orient_matrix_UB_21      -0.0023320000
_diffrn_orient_matrix_UB_22      -0.0233134000
_diffrn_orient_matrix_UB_23      -0.0202869000
_diffrn_orient_matrix_UB_31      0.0821066000
_diffrn_orient_matrix_UB_32      -0.0022961000
_diffrn_orient_matrix_UB_33      -0.0002238000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                3988
_reflns_number_total             6273
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 
;
 Flack x determined using 1094 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0440P)²+3.3870P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C12, C13
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C13, C14
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 N2, C6
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C20) = Uanis(C19)
Uanis(N3) = Uanis(N4)
4. Others
 Fixed Sof: C19(0.5) H19a(0.5) H19b(0.5) C20(0.5) H20a(0.5) H20b(0.5) C21(0.5)
 H21a(0.5) H21b(0.5) C22(0.5) H22a(0.5) H22b(0.5) C23(0.5) H23a(0.5) H23b(0.5)
 C24(0.5) H24a(0.5) H24b(0.5) N3(0.5) N4(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C4(H4a,H4b), C11(H11a,H11b), C3(H3a,H3b), C2(H2a,H2b), C10(H10a,
 H10b), C13(H13a,H13b), C9(H9a,H9b), C12(H12a,H12b), C7(H7a,H7b), C5(H5a,H5b),
 C6(H6a,H6b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b),
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b), C23(H23a,H23b), C24(H24a,H24b)
5.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.89528(7) 0.14259(7) 0.67337(2) 0.0961(3) Uani 1 1 d . . . . .
H8A H 0.9762 0.0951 0.6677 0.115 Uiso 1 1 calc R . . . .
H8B H 0.8941 0.1892 0.6499 0.115 Uiso 1 1 calc R . . . .
C4 C 0.86908(8) 0.22106(6) 0.78744(2) 0.0949(3) Uani 1 1 d . . . . .
H4A H 0.8929 0.2890 0.7815 0.114 Uiso 1 1 calc R . . . .
H4B H 0.9652 0.1889 0.7953 0.114 Uiso 1 1 calc R . . . .
C11 C 0.68698(12) 0.04464(6) 0.63449(2) 0.1218(4) Uani 1 1 d . . . . .
H11A H 0.5918 0.0093 0.6403 0.146 Uiso 1 1 calc R . . . .
H11B H 0.6645 0.0948 0.6134 0.146 Uiso 1 1 calc R . . . .
C3 C 0.76120(8) 0.21678(5) 0.82470(2) 0.0914(3) Uani 1 1 d . . . . .
H3A H 0.7332 0.1491 0.8299 0.110 Uiso 1 1 calc R . . . .
H3B H 0.6672 0.2520 0.8176 0.110 Uiso 1 1 calc R . . . .
C2 C 0.82834(11) 0.25904(6) 0.86482(2) 0.1305(4) Uani 1 1 d . . . . .
H2A H 0.9094 0.2160 0.8752 0.157 Uiso 1 1 calc R . . . .
H2B H 0.8754 0.3216 0.8582 0.157 Uiso 1 1 calc R . . . .
C1 C 0.71406(14) 0.27270(7) 0.89854(3) 0.1776(6) Uani 1 1 d . . . . .
H1A H 0.6514 0.3288 0.8921 0.266 Uiso 1 1 calc GR . . . .
H1B H 0.7660 0.2825 0.9254 0.266 Uiso 1 1 calc GR . . . .
H1C H 0.6494 0.2158 0.9004 0.266 Uiso 1 1 calc GR . . . .
C10 C 0.74938(9) 0.01608(5) 0.71161(2) 0.0881(3) Uani 1 1 d . . . . .
H10A H 0.6512 -0.0182 0.7132 0.106 Uiso 1 1 calc R . . . .
H10B H 0.8306 -0.0314 0.7061 0.106 Uiso 1 1 calc R . . . .
C13 C 0.74364(17) -0.06262(6) 0.57186(3) 0.2048(5) Uani 1 1 d . U . . .
H13A H 0.6474 -0.0978 0.5763 0.246 Uiso 1 1 calc R . . . .
H13B H 0.7206 -0.0069 0.5537 0.246 Uiso 1 1 calc R . . . .
C9 C 0.78002(13) 0.06849(5) 0.75244(2) 0.1419(4) Uani 1 1 d . . . . .
H9A H 0.8695 0.0390 0.7661 0.170 Uiso 1 1 calc R . . . .
H9B H 0.6920 0.0592 0.7713 0.170 Uiso 1 1 calc R . . . .
C12 C 0.80203(13) -0.02246(7) 0.61739(2) 0.1606(5) Uani 1 1 d . U . . .
H12A H 0.8168 -0.0766 0.6370 0.193 Uiso 1 1 calc R . . . .
H12B H 0.9004 0.0110 0.6140 0.193 Uiso 1 1 calc R . . . .
C7 C 0.92847(9) 0.19337(6) 0.71325(2) 0.0981(3) Uani 1 1 d . . . . .
H7A H 0.9340 0.2630 0.7076 0.118 Uiso 1 1 calc R . . . .
H7B H 1.0290 0.1726 0.7237 0.118 Uiso 1 1 calc R . . . .
C5 C 0.66112(8) 0.20798(7) 0.73018(2) 0.1332(4) Uani 1 1 d . . . . .
H5A H 0.6619 0.2787 0.7279 0.160 Uiso 1 1 calc R . . . .
H5B H 0.5785 0.1898 0.7497 0.160 Uiso 1 1 calc R . . . .
C6 C 0.62910(9) 0.16459(5) 0.68685(2) 0.0837(3) Uani 1 1 d . U . . .
H6A H 0.5276 0.1341 0.6870 0.100 Uiso 1 1 calc R . . . .
H6B H 0.6285 0.2161 0.6655 0.100 Uiso 1 1 calc R . . . .
C14 C 0.8347(2) -0.11747(8) 0.55203(4) 0.3674(8) Uani 1 1 d . U . . .
H14A H 0.8320 -0.1018 0.5220 0.551 Uiso 1 1 calc GR . . . .
H14B H 0.8040 -0.1843 0.5561 0.551 Uiso 1 1 calc GR . . . .
H14C H 0.9379 -0.1084 0.5628 0.551 Uiso 1 1 calc GR . . . .
N1 N 0.80875(6) 0.17519(4) 0.74771(2) 0.07247(19) Uani 1 1 d . . . . .
N2 N 0.74499(7) 0.09258(4) 0.67566(2) 0.07499(19) Uani 1 1 d . U . . .
C15 C 0.2689(3) 0.08008(8) 0.56440(4) 0.3603(13) Uani 1 1 d . . . . .
H15A H 0.2126 0.0738 0.5380 0.540 Uiso 1 1 calc GR . . . .
H15B H 0.2316 0.0327 0.5846 0.540 Uiso 1 1 calc GR . . . .
H15C H 0.3772 0.0692 0.5592 0.540 Uiso 1 1 calc GR . . . .
C16 C 0.24812(17) 0.17166(6) 0.58059(3) 0.1845(6) Uani 1 1 d . . . . .
H16A H 0.3312 0.1872 0.6004 0.221 Uiso 1 1 calc R . . . .
H16B H 0.1508 0.1748 0.5961 0.221 Uiso 1 1 calc R . . . .
C17 C 0.24693(14) 0.24952(6) 0.54168(3) 0.1524(5) Uani 1 1 d . . . . .
H17A H 0.3493 0.2532 0.5289 0.183 Uiso 1 1 calc R . . . .
H17B H 0.1746 0.2283 0.5198 0.183 Uiso 1 1 calc R . . . .
C18 C 0.20427(11) 0.33994(5) 0.55670(2) 0.1057(3) Uani 1 1 d . . . . .
H18A H 0.2717 0.3558 0.5806 0.127 Uiso 1 1 calc R . . A .
H18B H 0.1000 0.3344 0.5680 0.127 Uiso 1 1 calc R . . . .
C19 C 0.07515(17) 0.49159(12) 0.53197(4) 0.0906(4) Uani 0.5 1 d . . P A -1
H19A H 0.0829 0.5188 0.5606 0.109 Uiso 0.5 1 calc R . P A -1
H19B H -0.0168 0.4510 0.5302 0.109 Uiso 0.5 1 calc R . P A -1
C20 C 0.07223(16) 0.57069(11) 0.49876(4) 0.0906(4) Uani 0.5 1 d . . P A -1
H20A H -0.0148 0.5567 0.4801 0.109 Uiso 0.5 1 calc R . P A -1
H20B H 0.0474 0.6310 0.5136 0.109 Uiso 0.5 1 calc R . P A -1
C21 C 0.35177(13) 0.47166(12) 0.52672(4) 0.0925(6) Uani 0.5 1 d . . P A -1
H21A H 0.4260 0.4268 0.5142 0.111 Uiso 0.5 1 calc R . P A -1
H21B H 0.3756 0.4796 0.5569 0.111 Uiso 0.5 1 calc R . P A -1
C22 C 0.35476(12) 0.57369(9) 0.50275(4) 0.0687(5) Uani 0.5 1 d . . P A -1
H22A H 0.4481 0.5776 0.4855 0.082 Uiso 0.5 1 calc R . P A -1
H22B H 0.3591 0.6256 0.5239 0.082 Uiso 0.5 1 calc R . P A -1
C23 C 0.1853(2) 0.38870(12) 0.47696(4) 0.1127(7) Uani 0.5 1 d . . P A -1
H23A H 0.2660 0.3413 0.4709 0.135 Uiso 0.5 1 calc R . P A -1
H23B H 0.0842 0.3586 0.4738 0.135 Uiso 0.5 1 calc R . P A -1
C24 C 0.2017(2) 0.48078(8) 0.45074(5) 0.1058(6) Uani 0.5 1 d . . P A -1
H24A H 0.1187 0.4795 0.4298 0.127 Uiso 0.5 1 calc R . P A -1
H24B H 0.2977 0.4743 0.4348 0.127 Uiso 0.5 1 calc R . P A -1
N3 N 0.20692(10) 0.43906(5) 0.52140(2) 0.04746(16) Uani 0.5 1 d . U P A -1
N4 N 0.20234(11) 0.59181(6) 0.47134(2) 0.04746(16) Uani 0.5 1 d . . P A -1
Cu1 Cu 0.76172(3) 0.60164(2) 0.63806(2) 0.09577(9) Uani 0.40876(17) 1 d . . . .
.
Cu1' Cu 0.66677(3) 0.59121(2) 0.63988(2) 0.11730(8) Uani 0.6011(2) 1 d . . . .
.
Cu2 Cu 0.71420(2) 0.42868(2) 0.60635(2) 0.10087(4) Uani 1 1 d . . . . .
Cu3 Cu 0.71553(2) 0.52318(2) 0.71084(2) 0.11611(5) Uani 1 1 d . . . . .
I1 I 0.70006(2) 0.72537(2) 0.69510(2) 0.08370(2) Uani 1 1 d . . . . .
I2 I 0.70457(2) 0.59689(2) 0.55997(2) 0.09976(2) Uani 1 1 d . . . . .
I3 I 0.96204(2) 0.45360(2) 0.66223(2) 0.07341(2) Uani 1 1 d . . . . .
I4 I 0.47579(2) 0.43841(2) 0.66486(2) 0.07362(2) Uani 1 1 d . . . . .
I5 I 0.73215(2) 0.27444(2) 0.56276(2) 0.08691(2) Uani 1 1 d . . . . .
I6 I 0.73012(2) 0.49319(2) 0.79066(2) 0.08329(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.4536(10) . ?
C8 N2 1.4682(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.4907(10) . ?
C4 N1 1.4838(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.4536(14) . ?
C11 N2 1.5268(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.4957(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.4543(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.4856(9) . ?
C10 N2 1.5345(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.6045(13) . ?
C13 C14 1.2502(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 N1 1.4876(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 N1 1.5119(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.5022(10) . ?
C5 N1 1.4574(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 N2 1.4465(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.3624(15) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.6150(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.3728(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 N3 1.7469(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.498(2) . ?
C19 N3 1.3850(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 N4 1.4411(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.584(2) . ?
C21 N3 1.3377(15) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 N4 1.6592(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.5085(19) . ?
C23 N3 1.5596(15) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 N4 1.6490(14) . ?
N4 C18 1.2796(10) 3_566 ?
Cu1 Cu1' 0.8338(4) . ?
Cu1 Cu2 2.5967(3) . ?
Cu1 Cu3 2.5433(3) . ?
Cu1 I1 2.5130(2) . ?
Cu1 I2 2.4871(3) . ?
Cu1 I3 2.7672(3) . ?
Cu1' Cu2 2.4907(2) . ?
Cu1' Cu3 2.4384(2) . ?
Cu1' I1 2.5335(2) . ?
Cu1' I2 2.5160(2) . ?
Cu1' I4 2.7735(2) . ?
Cu2 I2 2.71921(16) . ?
Cu2 I3 2.78077(18) . ?
Cu2 I4 2.75420(18) . ?
Cu2 I5 2.51479(15) . ?
Cu3 I1 2.8117(2) . ?
Cu3 I3 2.78091(17) . ?
Cu3 I4 2.77210(17) . ?
Cu3 I6 2.52745(18) . ?

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
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 N2 110.80(6) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H4A C4 H4B 107.6 . . ?
C3 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
N1 C4 H4A 108.6 . . ?
N1 C4 H4B 108.6 . . ?
N1 C4 C3 114.57(6) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 N2 110.85(7) . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.31(6) . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 C3 113.11(8) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H10A C10 H10B 108.5 . . ?
C9 C10 H10A 110.2 . . ?
C9 C10 H10B 110.2 . . ?
C9 C10 N2 107.60(5) . . ?
N2 C10 H10A 110.2 . . ?
N2 C10 H10B 110.2 . . ?
H13A C13 H13B 107.3 . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C14 C13 C12 116.51(13) . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C10 C9 N1 114.70(5) . . ?
H9A C9 H9B 107.6 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
C11 C12 C13 109.06(9) . . ?
C11 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C8 C7 N1 113.30(6) . . ?
H7A C7 H7B 107.7 . . ?
N1 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
N1 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
N1 C5 C6 112.16(6) . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N2 C6 C5 111.04(6) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 N1 C9 112.98(5) . . ?
C4 N1 C7 106.55(5) . . ?
C9 N1 C7 110.23(6) . . ?
C5 N1 C4 119.36(6) . . ?
C5 N1 C9 101.15(7) . . ?
C5 N1 C7 106.26(5) . . ?
C8 N2 C11 116.67(6) . . ?
C8 N2 C10 109.35(5) . . ?
C11 N2 C10 109.30(5) . . ?
C6 N2 C8 107.79(5) . . ?
C6 N2 C11 105.59(6) . . ?
C6 N2 C10 107.75(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C15 C16 C17 109.16(8) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 109.81(7) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C17 C18 H18A 107.6 . . ?
C17 C18 H18B 107.6 . . ?
C17 C18 N3 118.70(6) . . ?
H18A C18 H18B 107.1 . . ?
N3 C18 H18A 107.6 . . ?
N3 C18 H18B 107.6 . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
N3 C19 H19A 111.2 . . ?
N3 C19 H19B 111.2 . . ?
N3 C19 C20 102.93(11) . . ?
C19 C20 H20A 106.6 . . ?
C19 C20 H20B 106.6 . . ?
H20A C20 H20B 106.6 . . ?
N4 C20 C19 122.83(11) . . ?
N4 C20 H20A 106.6 . . ?
N4 C20 H20B 106.6 . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
N3 C21 H21A 110.9 . . ?
N3 C21 H21B 110.9 . . ?
N3 C21 C22 104.50(9) . . ?
C21 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C21 C22 N4 113.44(9) . . ?
H22A C22 H22B 107.7 . . ?
N4 C22 H22A 108.9 . . ?
N4 C22 H22B 108.9 . . ?
H23A C23 H23B 110.1 . . ?
C24 C23 H23A 112.6 . . ?
C24 C23 H23B 112.6 . . ?
C24 C23 N3 95.88(11) . . ?
N3 C23 H23A 112.6 . . ?
N3 C23 H23B 112.6 . . ?
C23 C24 H24A 106.4 . . ?
C23 C24 H24B 106.4 . . ?
C23 C24 N4 123.89(11) . . ?
H24A C24 H24B 106.4 . . ?
N4 C24 H24A 106.4 . . ?
N4 C24 H24B 106.4 . . ?
C19 N3 C18 103.98(8) . . ?
C19 N3 C23 110.04(10) . . ?
C21 N3 C18 101.11(8) . . ?
C21 N3 C19 124.40(11) . . ?
C21 N3 C23 111.66(10) . . ?
C23 N3 C18 102.50(7) . . ?
C18 N4 C20 124.22(9) 3_566 . ?
C18 N4 C22 120.17(8) 3_566 . ?
C18 N4 C24 113.90(8) 3_566 . ?
C20 N4 C22 103.72(8) . . ?
C20 N4 C24 92.55(9) . . ?
C24 N4 C22 95.47(8) . . ?
Cu1' Cu1 Cu2 73.43(2) . . ?
Cu1' Cu1 Cu3 73.317(18) . . ?
Cu1' Cu1 I1 81.88(2) . . ?
Cu1' Cu1 I2 82.376(18) . . ?
Cu1' Cu1 I3 118.06(2) . . ?
Cu2 Cu1 I3 62.356(7) . . ?
Cu3 Cu1 Cu2 86.052(9) . . ?
Cu3 Cu1 I3 62.990(6) . . ?
I1 Cu1 Cu2 148.199(11) . . ?
I1 Cu1 Cu3 67.569(7) . . ?
I1 Cu1 I3 115.593(9) . . ?
I2 Cu1 Cu2 64.629(6) . . ?
I2 Cu1 Cu3 146.389(12) . . ?
I2 Cu1 I1 132.033(11) . . ?
I2 Cu1 I3 111.830(9) . . ?
Cu1 Cu1' Cu2 87.85(2) . . ?
Cu1 Cu1' Cu3 87.564(19) . . ?
Cu1 Cu1' I1 79.102(19) . . ?
Cu1 Cu1' I2 78.449(18) . . ?
Cu1 Cu1' I4 137.07(2) . . ?
Cu2 Cu1' I1 155.987(9) . . ?
Cu2 Cu1' I2 65.789(5) . . ?
Cu2 Cu1' I4 62.824(6) . . ?
Cu3 Cu1' Cu2 90.720(8) . . ?
Cu3 Cu1' I1 68.847(6) . . ?
Cu3 Cu1' I2 152.796(10) . . ?
Cu3 Cu1' I4 63.886(6) . . ?
I1 Cu1' I4 114.959(7) . . ?
I2 Cu1' I1 129.569(8) . . ?
I2 Cu1' I4 112.264(7) . . ?
Cu1 Cu2 I2 55.732(6) . . ?
Cu1 Cu2 I3 61.829(6) . . ?
Cu1 Cu2 I4 79.711(7) . . ?
Cu1' Cu2 Cu1 18.715(8) . . ?
Cu1' Cu2 I2 57.554(6) . . ?
Cu1' Cu2 I3 75.737(6) . . ?
Cu1' Cu2 I4 63.615(6) . . ?
Cu1' Cu2 I5 170.396(7) . . ?
I2 Cu2 I3 104.689(4) . . ?
I2 Cu2 I4 106.805(4) . . ?
I4 Cu2 I3 98.809(6) . . ?
I5 Cu2 Cu1 163.847(8) . . ?
I5 Cu2 I2 115.068(5) . . ?
I5 Cu2 I3 113.240(5) . . ?
I5 Cu2 I4 116.431(5) . . ?
Cu1 Cu3 I1 55.702(6) . . ?
Cu1 Cu3 I3 62.443(7) . . ?
Cu1 Cu3 I4 80.287(7) . . ?
Cu1' Cu3 Cu1 19.120(9) . . ?
Cu1' Cu3 I1 57.174(5) . . ?
Cu1' Cu3 I3 76.544(7) . . ?
Cu1' Cu3 I4 63.943(6) . . ?
Cu1' Cu3 I6 164.890(7) . . ?
I3 Cu3 I1 106.117(4) . . ?
I4 Cu3 I1 106.586(5) . . ?
I4 Cu3 I3 98.376(6) . . ?
I6 Cu3 Cu1 160.165(8) . . ?
I6 Cu3 I1 109.519(4) . . ?
I6 Cu3 I3 116.352(5) . . ?
I6 Cu3 I4 118.646(5) . . ?
Cu1 I1 Cu1' 19.015(8) . . ?
Cu1 I1 Cu3 56.729(6) . . ?
Cu1' I1 Cu3 53.978(5) . . ?
Cu1 I2 Cu1' 19.175(9) . . ?
Cu1 I2 Cu2 59.639(6) . . ?
Cu1' I2 Cu2 56.657(5) . . ?
Cu1 I3 Cu2 55.815(6) . . ?
Cu1 I3 Cu3 54.567(6) . . ?
Cu2 I3 Cu3 78.195(6) . . ?
Cu2 I4 Cu1' 53.561(5) . . ?
Cu2 I4 Cu3 78.791(6) . . ?
Cu3 I4 Cu1' 52.170(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C7 N1 C4 172.97(6) . . . . ?
C8 C7 N1 C9 50.04(8) . . . . ?
C8 C7 N1 C5 -58.75(8) . . . . ?
C4 C3 C2 C1 168.46(7) . . . . ?
C3 C4 N1 C9 -62.83(8) . . . . ?
C3 C4 N1 C7 175.98(6) . . . . ?
C3 C4 N1 C5 55.83(9) . . . . ?
C10 C9 N1 C4 -168.59(7) . . . . ?
C10 C9 N1 C7 -49.51(10) . . . . ?
C10 C9 N1 C5 62.62(9) . . . . ?
C9 C10 N2 C8 60.67(8) . . . . ?
C9 C10 N2 C11 -170.50(7) . . . . ?
C9 C10 N2 C6 -56.23(8) . . . . ?
C12 C11 N2 C8 54.32(9) . . . . ?
C12 C11 N2 C10 -70.35(8) . . . . ?
C12 C11 N2 C6 173.99(6) . . . . ?
C7 C8 N2 C11 173.99(6) . . . . ?
C7 C8 N2 C10 -61.37(8) . . . . ?
C7 C8 N2 C6 55.50(7) . . . . ?
C5 C6 N2 C8 -62.35(7) . . . . ?
C5 C6 N2 C11 172.28(6) . . . . ?
C5 C6 N2 C10 55.57(7) . . . . ?
C6 C5 N1 C4 171.68(6) . . . . ?
C6 C5 N1 C9 -63.76(7) . . . . ?
C6 C5 N1 C7 51.37(8) . . . . ?
C14 C13 C12 C11 176.33(10) . . . . ?
N1 C4 C3 C2 177.08(6) . . . . ?
N1 C5 C6 N2 6.49(9) . . . . ?
N2 C8 C7 N1 4.84(9) . . . . ?
N2 C11 C12 C13 -174.30(7) . . . . ?
N2 C10 C9 N1 -4.15(10) . . . . ?
C15 C16 C17 C18 171.46(13) . . . . ?
C16 C17 C18 N3 175.68(8) . . . . ?
C17 C18 N3 C19 140.08(10) . . . . ?
C17 C18 N3 C21 -89.96(11) . . . . ?
C17 C18 N3 C23 25.43(12) . . . . ?
C19 C20 N4 C18 -178.58(11) . . . 3_566 ?
C19 C20 N4 C22 -36.23(15) . . . . ?
C19 C20 N4 C24 60.03(14) . . . . ?
C20 C19 N3 C18 -175.00(9) . . . . ?
C20 C19 N3 C21 70.73(14) . . . . ?
C20 C19 N3 C23 -65.84(13) . . . . ?
C21 C22 N4 C18 -165.01(9) . . . 3_566 ?
C21 C22 N4 C20 50.73(11) . . . . ?
C21 C22 N4 C24 -43.24(11) . . . . ?
C22 C21 N3 C18 -169.37(8) . . . . ?
C22 C21 N3 C19 -53.72(13) . . . . ?
C22 C21 N3 C23 82.25(12) . . . . ?
C23 C24 N4 C18 -174.38(14) . . . 3_566 ?
C23 C24 N4 C20 -44.92(16) . . . . ?
C23 C24 N4 C22 59.13(16) . . . . ?
C24 C23 N3 C18 -176.14(10) . . . . ?
C24 C23 N3 C19 73.71(13) . . . . ?
C24 C23 N3 C21 -68.67(14) . . . . ?
N3 C19 C20 N4 -12.79(16) . . . . ?
N3 C21 C22 N4 -13.38(12) . . . . ?
N3 C23 C24 N4 -10.89(18) . . . . ?
Cu2 Cu1 Cu1' Cu3 90.812(7) . . . . ?
Cu2 Cu1 Cu1' I1 159.736(7) . . . . ?
Cu2 Cu1 Cu1' I2 -65.720(6) . . . . ?
Cu2 Cu1 Cu1' I4 44.65(2) . . . . ?
Cu3 Cu1 Cu1' Cu2 -90.812(7) . . . . ?
Cu3 Cu1 Cu1' I1 68.923(6) . . . . ?
Cu3 Cu1 Cu1' I2 -156.532(7) . . . . ?
Cu3 Cu1 Cu1' I4 -46.16(2) . . . . ?
I1 Cu1 Cu1' Cu2 -159.736(7) . . . . ?
I1 Cu1 Cu1' Cu3 -68.923(6) . . . . ?
I1 Cu1 Cu1' I2 134.545(7) . . . . ?
I1 Cu1 Cu1' I4 -115.09(2) . . . . ?
I2 Cu1 Cu1' Cu2 65.720(6) . . . . ?
I2 Cu1 Cu1' Cu3 156.532(8) . . . . ?
I2 Cu1 Cu1' I1 -134.545(7) . . . . ?
I2 Cu1 Cu1' I4 110.37(2) . . . . ?
I3 Cu1 Cu1' Cu2 -44.999(15) . . . . ?
I3 Cu1 Cu1' Cu3 45.813(15) . . . . ?
I3 Cu1 Cu1' I1 114.736(15) . . . . ?
I3 Cu1 Cu1' I2 -110.719(15) . . . . ?
I3 Cu1 Cu1' I4 -0.35(4) . . . . ?


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