# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_20180342kcw-04_0m
_database_code_depnum_ccdc_archive 'CCDC 1855164'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(Cu4 I8), C6 H11 N2'
_chemical_formula_sum            'C6 H11 Cu I2 N2'
_chemical_formula_weight         428.51
_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'

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

_cell_length_a                   9.562(2)
_cell_length_b                   11.187(2)
_cell_length_c                   12.146(3)
_cell_angle_alpha                84.862(4)
_cell_angle_beta                 70.861(4)
_cell_angle_gamma                68.636(4)
_cell_volume                     1142.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4717
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.267
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1087 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.4268.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10223
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4373
_reflns_number_total             5094
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C5(H5), C12(H12), C11(H11), C8(H8)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.18166(4) 0.33046(3) 0.55882(3) 0.02231(9) Uani 1 1 d . . . . .
I4 I 0.66033(4) 0.47419(3) 0.74291(3) 0.02464(10) Uani 1 1 d . . . . .
I2 I 0.91242(4) 0.71136(3) 0.74840(3) 0.02316(10) Uani 1 1 d . . . . .
I3 I 0.40750(4) 0.90605(3) 0.74647(3) 0.03236(11) Uani 1 1 d . . . . .
Cu2 Cu 0.92045(8) 0.52520(6) 0.61711(6) 0.03117(17) Uani 1 1 d . . . . .
Cu1 Cu 0.65989(8) 0.71302(7) 0.69205(7) 0.03814(19) Uani 1 1 d . . . . .
N2 N 0.7147(5) 0.2246(4) 0.5193(4) 0.0241(9) Uani 1 1 d . . . . .
N1 N 0.8635(5) 0.0981(4) 0.6151(4) 0.0249(9) Uani 1 1 d . . . . .
N3 N 0.3757(5) 0.2790(4) 0.9190(4) 0.0290(10) Uani 1 1 d . . . . .
N4 N 0.2720(6) 0.4830(5) 0.9139(4) 0.0319(11) Uani 1 1 d . . . . .
C6 C 0.6557(6) 0.1293(5) 0.5612(5) 0.0268(11) Uani 1 1 d . . . . .
H6 H 0.5665 0.1202 0.5495 0.032 Uiso 1 1 calc R . . . .
C2 C 0.8411(6) 0.2041(5) 0.5520(4) 0.0225(10) Uani 1 1 d . . . . .
H2 H 0.9049 0.2559 0.5337 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7476(6) 0.0491(5) 0.6229(5) 0.0274(11) Uani 1 1 d . . . . .
H5 H 0.7343 -0.0250 0.6628 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3268(7) 0.3042(6) 0.8222(5) 0.0312(13) Uani 1 1 d . . . . .
H12 H 0.3376 0.2428 0.7679 0.037 Uiso 1 1 calc R . . . .
C1 C 0.6485(7) 0.3326(5) 0.4516(5) 0.0344(13) Uani 1 1 d . . . . .
H1A H 0.6732 0.3024 0.3718 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.6946 0.3982 0.4500 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.5333 0.3696 0.4878 0.052 Uiso 1 1 calc GR . . . .
C3 C 0.9857(7) 0.0474(5) 0.6727(5) 0.0329(13) Uani 1 1 d . . . . .
H3A H 1.0660 0.0884 0.6408 0.040 Uiso 1 1 calc R . . . .
H3B H 1.0395 -0.0461 0.6554 0.040 Uiso 1 1 calc R . . . .
C11 C 0.2609(7) 0.4323(6) 0.8190(5) 0.0339(13) Uani 1 1 d . . . . .
H11 H 0.2154 0.4790 0.7623 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3406(7) 0.3891(5) 0.9736(5) 0.0314(12) Uani 1 1 d . . . . .
H8 H 0.3613 0.3983 1.0432 0.038 Uiso 1 1 calc R . . . .
C9 C 0.2221(8) 0.6221(6) 0.9418(6) 0.0453(16) Uani 1 1 d . . . . .
H9A H 0.2237 0.6714 0.8698 0.054 Uiso 1 1 calc R . . . .
H9B H 0.2965 0.6364 0.9753 0.054 Uiso 1 1 calc R . . . .
C7 C 0.4479(8) 0.1505(6) 0.9598(6) 0.0471(17) Uani 1 1 d . . . . .
H7A H 0.4057 0.0910 0.9392 0.071 Uiso 1 1 calc GR . . . .
H7B H 0.4230 0.1547 1.0446 0.071 Uiso 1 1 calc GR . . . .
H7C H 0.5630 0.1203 0.9227 0.071 Uiso 1 1 calc GR . . . .
C10 C 0.0588(8) 0.6670(7) 1.0273(7) 0.0527(19) Uani 1 1 d . . . . .
H10A H -0.0152 0.6570 0.9921 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.0274 0.7576 1.0488 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.0571 0.6157 1.0972 0.079 Uiso 1 1 calc GR . . . .
C4 C 0.9167(9) 0.0715(7) 0.8037(6) 0.055(2) Uani 1 1 d . . . . .
H4A H 0.8582 0.1636 0.8211 0.083 Uiso 1 1 calc GR . . . .
H4B H 1.0026 0.0423 0.8381 0.083 Uiso 1 1 calc GR . . . .
H4C H 0.8448 0.0242 0.8366 0.083 Uiso 1 1 calc GR . . . .


_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
I1 Cu2 2.5765(8) . ?
I1 Cu2 2.7799(10) 2_766 ?
I1 Cu1 2.9185(11) 2_766 ?
I4 Cu2 2.6893(9) . ?
I4 Cu1 2.6866(10) . ?
I2 Cu2 2.6989(8) . ?
I2 Cu1 2.7108(10) . ?
I3 Cu1 2.5174(8) . ?
Cu2 I1 2.7800(9) 2_766 ?
Cu2 Cu2 2.7477(15) 2_766 ?
Cu2 Cu1 2.5479(10) . ?
Cu1 I1 2.9186(11) 2_766 ?
N2 C6 1.366(7) . ?
N2 C2 1.330(7) . ?
N2 C1 1.464(7) . ?
N1 C2 1.341(7) . ?
N1 C5 1.380(7) . ?
N1 C3 1.469(7) . ?
N3 C12 1.373(7) . ?
N3 C8 1.330(7) . ?
N3 C7 1.470(8) . ?
N4 C11 1.379(7) . ?
N4 C8 1.317(7) . ?
N4 C9 1.488(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.370(8) . ?
C2 H2 0.9500 . ?
C5 H5 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.341(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(9) . ?
C11 H11 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.492(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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 I1 Cu2 61.58(3) . 2_766 ?
Cu2 I1 Cu1 53.05(2) 2_766 2_766 ?
Cu2 I1 Cu1 114.64(3) . 2_766 ?
Cu1 I4 Cu2 56.58(2) . . ?
Cu2 I2 Cu1 56.20(2) . . ?
I1 Cu2 I1 118.42(3) . 2_766 ?
I1 Cu2 I4 115.93(3) . . ?
I1 Cu2 I2 115.75(3) . . ?
I1 Cu2 Cu2 62.86(2) . 2_766 ?
I4 Cu2 I1 101.06(3) . 2_766 ?
I4 Cu2 I2 102.47(3) . . ?
I4 Cu2 Cu2 127.17(4) . 2_766 ?
I2 Cu2 I1 100.60(3) . 2_766 ?
I2 Cu2 Cu2 126.41(4) . 2_766 ?
Cu2 Cu2 I1 55.56(3) 2_766 2_766 ?
Cu1 Cu2 I1 66.26(3) . 2_766 ?
Cu1 Cu2 I1 175.32(4) . . ?
Cu1 Cu2 I4 61.65(3) . . ?
Cu1 Cu2 I2 62.14(3) . . ?
Cu1 Cu2 Cu2 121.82(5) . 2_766 ?
I4 Cu1 I1 97.67(3) . 2_766 ?
I4 Cu1 I2 102.23(3) . . ?
I2 Cu1 I1 96.92(3) . 2_766 ?
I3 Cu1 I1 113.93(3) . 2_766 ?
I3 Cu1 I4 121.62(3) . . ?
I3 Cu1 I2 119.75(3) . . ?
I3 Cu1 Cu2 174.52(4) . . ?
Cu2 Cu1 I1 60.69(2) . 2_766 ?
Cu2 Cu1 I4 61.76(3) . . ?
Cu2 Cu1 I2 61.67(3) . . ?
C6 N2 C1 125.9(5) . . ?
C2 N2 C6 108.6(4) . . ?
C2 N2 C1 125.5(5) . . ?
C2 N1 C5 109.0(4) . . ?
C2 N1 C3 125.3(5) . . ?
C5 N1 C3 125.5(5) . . ?
C12 N3 C7 125.5(5) . . ?
C8 N3 C12 109.4(5) . . ?
C8 N3 C7 125.0(5) . . ?
C11 N4 C9 125.6(5) . . ?
C8 N4 C11 109.5(5) . . ?
C8 N4 C9 124.8(5) . . ?
N2 C6 H6 126.0 . . ?
N2 C6 C5 108.1(5) . . ?
C5 C6 H6 126.0 . . ?
N2 C2 N1 108.6(4) . . ?
N2 C2 H2 125.7 . . ?
N1 C2 H2 125.7 . . ?
N1 C5 H5 127.1 . . ?
C6 C5 N1 105.7(5) . . ?
C6 C5 H5 127.1 . . ?
N3 C12 H12 126.6 . . ?
C11 C12 N3 106.8(5) . . ?
C11 C12 H12 126.6 . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C4 112.0(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N4 C11 H11 126.6 . . ?
C12 C11 N4 106.7(5) . . ?
C12 C11 H11 126.6 . . ?
N3 C8 H8 126.2 . . ?
N4 C8 N3 107.6(5) . . ?
N4 C8 H8 126.2 . . ?
N4 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
N4 C9 C10 109.2(6) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20180340-kcw-01_0m
_database_code_depnum_ccdc_archive 'CCDC 1855167'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu I2, C3 H7 N4'
_chemical_formula_sum            'C3 H7 Cu I2 N4'
_chemical_formula_weight         416.47
_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'

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

_cell_length_a                   6.7005(13)
_cell_length_b                   13.303(3)
_cell_length_c                   11.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.771(4)
_cell_angle_gamma                90
_cell_volume                     958.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1490 before and 0.0552 after correction.
The Ratio of minimum to maximum transmission is 0.4453.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7481
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.736
_diffrn_reflns_theta_min         3.062
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1934
_reflns_number_total             2217
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -3.150
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+8.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=1-FVAR(1)
 Sof(N1)=Sof(H1A)=Sof(H1B)=FVAR(1)
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5)
5.a Rotating group:
 N1A(H1AA,H1AB)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I -0.07764(7) 0.43461(4) 0.32573(4) 0.02991(15) Uani 1 1 d . U . . .
I1 I 0.53377(7) 0.36404(4) 0.58906(6) 0.04163(17) Uani 1 1 d . U . . .
Cu1 Cu 0.24674(13) 0.50306(7) 0.49902(8) 0.0319(2) Uani 1 1 d . U . . .
N2 N 0.9845(9) 0.2212(5) 0.7003(6) 0.0378(13) Uani 1 1 d . U . . .
N4 N 0.8507(12) 0.0994(6) 0.5885(8) 0.0538(18) Uani 1 1 d . U . . .
N3 N 0.9561(12) 0.1544(6) 0.5235(7) 0.0453(15) Uani 1 1 d . U . . .
C1 C 1.0359(11) 0.2288(7) 0.5944(8) 0.0397(16) Uani 1 1 d . U . . .
H1 H 1.1183 0.2807 0.5740 0.048 Uiso 1 1 calc R . . . .
C4 C 0.8709(13) 0.1419(7) 0.6930(8) 0.0468(18) Uani 1 1 d . U . . .
H4 H 0.8114 0.1188 0.7560 0.056 Uiso 1 1 calc R . . . .
N1 N 1.069(3) 0.2998(13) 0.7889(15) 0.042(4) Uani 0.57(3) 1 d . U P A 1
C3 C 0.695(3) 0.0167(14) 0.5633(15) 0.043(3) Uani 0.5 1 d . U P . .
H3A H 0.5768 0.0357 0.4938 0.064 Uiso 0.5 1 calc GR . P . .
H3B H 0.6473 0.0046 0.6375 0.064 Uiso 0.5 1 calc GR . P . .
H3C H 0.7587 -0.0447 0.5420 0.064 Uiso 0.5 1 calc GR . P . .
C2 C 1.022(3) 0.1563(12) 0.4059(16) 0.044(4) Uani 0.5 1 d . U P . .
H2A H 1.1553 0.1215 0.4192 0.066 Uiso 0.5 1 calc GR . P . .
H2B H 1.0372 0.2262 0.3819 0.066 Uiso 0.5 1 calc GR . P . .
H2C H 0.9174 0.1225 0.3397 0.066 Uiso 0.5 1 calc GR . P . .
N1A N 0.998(3) 0.2674(17) 0.8154(16) 0.038(4) Uani 0.43(3) 1 d . U P A 2
H1AA H 0.8750 0.2805 0.8222 0.045 Uiso 0.43(3) 1 d GR . P A 2
H1AB H 1.0606 0.2281 0.8758 0.045 Uiso 0.43(3) 1 d GR . P A 2
H1A H 1.04(3) 0.348(14) 0.763(16) 0.045 Uiso 0.57(3) 1 d R . P A 1
H1B H 1.22(3) 0.273(12) 0.812(14) 0.045 Uiso 0.57(3) 1 d R . 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
I2 Cu1 2.6483(11) 3_566 ?
I2 Cu1 2.6488(10) . ?
I1 Cu1 2.6609(11) . ?
I1 Cu1 2.6542(11) 3_666 ?
Cu1 I2 2.6483(11) 3_566 ?
Cu1 I1 2.6542(11) 3_666 ?
N2 C1 1.323(10) . ?
N2 C4 1.290(11) . ?
N2 N1 1.445(16) . ?
N2 N1A 1.406(18) . ?
N4 N3 1.357(11) . ?
N4 C4 1.270(13) . ?
N4 C3 1.489(19) . ?
N3 C1 1.290(12) . ?
N3 C2 1.496(17) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
N1 H1A 0.71(18) . ?
N1 H1B 1.05(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1A H1AA 0.8657 . ?
N1A H1AB 0.8660 . ?

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 I2 Cu1 77.44(3) 3_566 . ?
Cu1 I1 Cu1 79.23(3) 3_666 . ?
I2 Cu1 I2 102.56(3) 3_566 . ?
I2 Cu1 I1 117.21(4) 3_566 3_666 ?
I2 Cu1 I1 110.40(4) 3_566 . ?
I2 Cu1 I1 112.65(4) . 3_666 ?
I2 Cu1 I1 113.74(4) . . ?
I1 Cu1 I1 100.77(3) 3_666 . ?
C1 N2 N1 114.1(11) . . ?
C1 N2 N1A 144.8(13) . . ?
C4 N2 C1 107.3(7) . . ?
C4 N2 N1 138.6(11) . . ?
C4 N2 N1A 107.8(13) . . ?
N3 N4 C3 137.4(10) . . ?
C4 N4 N3 108.1(8) . . ?
C4 N4 C3 113.4(9) . . ?
N4 N3 C2 143.2(10) . . ?
C1 N3 N4 105.9(7) . . ?
C1 N3 C2 110.8(9) . . ?
N2 C1 H1 125.5 . . ?
N3 C1 N2 109.0(7) . . ?
N3 C1 H1 125.5 . . ?
N2 C4 H4 125.2 . . ?
N4 C4 N2 109.7(8) . . ?
N4 C4 H4 125.2 . . ?
N2 N1 H1A 112(10) . . ?
N2 N1 H1B 96(9) . . ?
H1A N1 H1B 120(10) . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N3 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 N1A H1AA 110.0 . . ?
N2 N1A H1AB 110.2 . . ?
H1AA N1A H1AB 108.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5555
_database_code_depnum_ccdc_archive 'CCDC 1855166'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cu10 I14), 2(C6 H11 N2)'
_chemical_formula_sum            'C12 H22 Cu5 I7 N4'
_chemical_formula_weight         1428.33
_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'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.2656(15)
_cell_length_b                   21.421(3)
_cell_length_c                   10.3192(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2932.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.945
_exptl_absorpt_correction_T_max  0.0346
_exptl_absorpt_correction_T_min  0.0077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.2225.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            20641
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2642
_reflns_number_total             3092
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.891
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0546P)²+3.2744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C2(H2)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.85660(5) 0.7500 0.78834(6) 0.02974(17) Uani 1 2 d S T P . .
I5 I 1.10418(5) 0.7500 0.49849(7) 0.03287(17) Uani 1 2 d S T P . .
I1 I 0.60683(3) 0.64588(2) 0.63115(5) 0.03398(15) Uani 1 1 d . . . . .
I3 I 0.78921(6) 0.7500 0.35450(7) 0.03872(19) Uani 1 2 d S T P . .
I4 I 0.91084(4) 0.58289(2) 0.56602(5) 0.03742(15) Uani 1 1 d . . . . .
Cu1 Cu 0.65680(10) 0.7500 0.74373(15) 0.0397(3) Uani 1 2 d S T P . .
Cu3 Cu 0.99858(8) 0.68120(5) 0.65923(11) 0.0451(3) Uani 1 1 d . . . . .
Cu2 Cu 0.79352(8) 0.68141(5) 0.55933(12) 0.0520(3) Uani 1 1 d . . . . .
N1 N 0.3207(5) 0.5762(3) 0.4680(7) 0.0375(15) Uani 1 1 d . . . . .
N2 N 0.4407(5) 0.6007(3) 0.3374(6) 0.0345(14) Uani 1 1 d . . . . .
C3 C 0.3408(7) 0.5245(4) 0.3947(9) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.3077 0.4853 0.4006 0.058 Uiso 1 1 calc R . . . .
C4 C 0.4155(7) 0.5393(4) 0.3131(9) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.4455 0.5126 0.2504 0.056 Uiso 1 1 calc R . . . .
C2 C 0.3814(6) 0.6211(4) 0.4282(8) 0.0408(19) Uani 1 1 d . . . . .
H2 H 0.3817 0.6625 0.4612 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6125(7) 0.5998(5) 0.2514(9) 0.057(2) Uani 1 1 d . . . . .
H6A H 0.5996 0.5665 0.1883 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.6339 0.5813 0.3338 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.6657 0.6273 0.2186 0.085 Uiso 1 1 calc GR . . . .
C5 C 0.5190(6) 0.6364(4) 0.2718(8) 0.045(2) Uani 1 1 d . . . . .
H5A H 0.5350 0.6739 0.3240 0.054 Uiso 1 1 calc R . . . .
H5B H 0.4931 0.6506 0.1868 0.054 Uiso 1 1 calc R . . . .
C1 C 0.2484(7) 0.5800(5) 0.5825(10) 0.053(2) Uani 1 1 d . . . . .
H1A H 0.1788 0.5797 0.5507 0.079 Uiso 1 1 calc GR . . . .
H1B H 0.2608 0.6187 0.6307 0.079 Uiso 1 1 calc GR . . . .
H1C H 0.2592 0.5441 0.6397 0.079 Uiso 1 1 calc GR . . . .


_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
I2 Cu1 2.6901(15) . ?
I2 Cu3 2.7376(13) . ?
I2 Cu3 2.7376(13) 7_575 ?
I2 Cu2 2.9058(15) . ?
I2 Cu2 2.9058(14) 7_575 ?
I5 Cu1 2.7501(17) 6_657 ?
I5 Cu3 2.6240(12) . ?
I5 Cu3 2.6240(12) 7_575 ?
I1 Cu1 2.6007(9) . ?
I1 Cu3 2.7042(12) 6_557 ?
I1 Cu2 2.6948(12) . ?
I3 Cu2 2.5749(13) 7_575 ?
I3 Cu2 2.5749(13) . ?
I4 Cu3 2.5913(12) . ?
I4 Cu2 2.6230(12) . ?
Cu1 I5 2.7501(17) 6_557 ?
Cu1 I1 2.6007(9) 7_575 ?
Cu1 Cu3 2.7532(16) 6_557 ?
Cu1 Cu3 2.7532(16) 4_466 ?
Cu1 Cu2 3.0115(18) 7_575 ?
Cu1 Cu2 3.0115(18) . ?
Cu3 I1 2.7043(12) 6_657 ?
Cu3 Cu1 2.7532(16) 6_657 ?
Cu3 Cu3 2.948(2) 7_575 ?
Cu3 Cu2 2.9090(16) . ?
Cu2 Cu2 2.939(2) 7_575 ?
N1 C3 1.367(10) . ?
N1 C2 1.320(10) . ?
N1 C1 1.524(11) . ?
N2 C4 1.379(10) . ?
N2 C2 1.300(10) . ?
N2 C5 1.456(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(12) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C5 1.483(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 I2 Cu3 126.48(4) . . ?
Cu1 I2 Cu3 126.48(4) . 7_575 ?
Cu1 I2 Cu2 64.98(4) . . ?
Cu1 I2 Cu2 64.98(4) . 7_575 ?
Cu3 I2 Cu3 65.14(5) . 7_575 ?
Cu3 I2 Cu2 94.28(4) 7_575 . ?
Cu3 I2 Cu2 61.97(3) 7_575 7_575 ?
Cu3 I2 Cu2 94.28(4) . 7_575 ?
Cu3 I2 Cu2 61.97(3) . . ?
Cu2 I2 Cu2 60.75(5) . 7_575 ?
Cu3 I5 Cu1 61.58(4) 7_575 6_657 ?
Cu3 I5 Cu1 61.58(4) . 6_657 ?
Cu3 I5 Cu3 68.34(5) . 7_575 ?
Cu1 I1 Cu3 62.49(4) . 6_557 ?
Cu1 I1 Cu2 69.29(4) . . ?
Cu2 I1 Cu3 128.97(4) . 6_557 ?
Cu2 I3 Cu2 69.59(6) 7_575 . ?
Cu3 I4 Cu2 67.82(4) . . ?
I2 Cu1 I5 94.85(5) . 6_557 ?
I2 Cu1 Cu3 133.54(5) . 4_466 ?
I2 Cu1 Cu3 133.54(5) . 6_557 ?
I2 Cu1 Cu2 60.97(4) . . ?
I2 Cu1 Cu2 60.97(4) . 7_575 ?
I5 Cu1 Cu3 56.95(4) 6_557 6_557 ?
I5 Cu1 Cu3 56.95(4) 6_557 4_466 ?
I5 Cu1 Cu2 139.82(4) 6_557 . ?
I5 Cu1 Cu2 139.82(4) 6_557 7_575 ?
I1 Cu1 I2 109.12(4) 7_575 . ?
I1 Cu1 I2 109.12(4) . . ?
I1 Cu1 I5 111.55(4) 7_575 6_557 ?
I1 Cu1 I5 111.55(4) . 6_557 ?
I1 Cu1 I1 118.09(6) . 7_575 ?
I1 Cu1 Cu3 115.29(5) . 4_466 ?
I1 Cu1 Cu3 115.29(5) 7_575 6_557 ?
I1 Cu1 Cu3 60.60(3) 7_575 4_466 ?
I1 Cu1 Cu3 60.60(3) . 6_557 ?
I1 Cu1 Cu2 56.83(3) . . ?
I1 Cu1 Cu2 106.84(5) 7_575 . ?
I1 Cu1 Cu2 56.83(3) 7_575 7_575 ?
I1 Cu1 Cu2 106.84(5) . 7_575 ?
Cu3 Cu1 Cu3 64.73(6) 6_557 4_466 ?
Cu3 Cu1 Cu2 161.82(7) 4_466 . ?
Cu3 Cu1 Cu2 115.32(4) 6_557 . ?
Cu3 Cu1 Cu2 115.32(4) 4_466 7_575 ?
Cu3 Cu1 Cu2 161.82(7) 6_557 7_575 ?
Cu2 Cu1 Cu2 58.41(5) 7_575 . ?
I2 Cu3 Cu1 93.40(4) . 6_657 ?
I2 Cu3 Cu3 57.43(2) . 7_575 ?
I2 Cu3 Cu2 61.85(4) . . ?
I5 Cu3 I2 111.87(4) . . ?
I5 Cu3 I1 112.29(4) . 6_657 ?
I5 Cu3 Cu1 61.46(4) . 6_657 ?
I5 Cu3 Cu3 55.83(3) . 7_575 ?
I5 Cu3 Cu2 105.92(5) . . ?
I1 Cu3 I2 97.28(4) 6_657 . ?
I1 Cu3 Cu1 56.91(3) 6_657 6_657 ?
I1 Cu3 Cu3 106.25(3) 6_657 7_575 ?
I1 Cu3 Cu2 141.30(5) 6_657 . ?
I4 Cu3 I2 108.01(4) . . ?
I4 Cu3 I5 117.49(5) . . ?
I4 Cu3 I1 107.94(4) . 6_657 ?
I4 Cu3 Cu1 155.85(5) . 6_657 ?
I4 Cu3 Cu3 144.36(3) . 7_575 ?
I4 Cu3 Cu2 56.61(3) . . ?
Cu1 Cu3 Cu3 57.64(3) 6_657 7_575 ?
Cu1 Cu3 Cu2 147.24(5) 6_657 . ?
Cu2 Cu3 Cu3 89.91(3) . 7_575 ?
I2 Cu2 Cu1 54.04(4) . . ?
I2 Cu2 Cu3 56.17(3) . . ?
I2 Cu2 Cu2 59.63(2) . 7_575 ?
I1 Cu2 I2 100.59(4) . . ?
I1 Cu2 Cu1 53.88(3) . . ?
I1 Cu2 Cu3 139.60(5) . . ?
I1 Cu2 Cu2 106.40(3) . 7_575 ?
I3 Cu2 I2 112.67(4) . . ?
I3 Cu2 I1 111.50(4) . . ?
I3 Cu2 I4 119.60(5) . . ?
I3 Cu2 Cu1 103.11(4) . . ?
I3 Cu2 Cu3 108.21(5) . . ?
I3 Cu2 Cu2 55.20(3) . 7_575 ?
I4 Cu2 I2 102.39(4) . . ?
I4 Cu2 I1 108.11(4) . . ?
I4 Cu2 Cu1 137.16(5) . . ?
I4 Cu2 Cu3 55.57(3) . . ?
I4 Cu2 Cu2 143.57(3) . 7_575 ?
Cu3 Cu2 Cu1 109.88(6) . . ?
Cu3 Cu2 Cu2 90.09(3) . 7_575 ?
Cu2 Cu2 Cu1 60.80(3) 7_575 . ?
C3 N1 C1 126.5(7) . . ?
C2 N1 C3 107.5(7) . . ?
C2 N1 C1 125.8(7) . . ?
C4 N2 C5 126.1(7) . . ?
C2 N2 C4 107.8(7) . . ?
C2 N2 C5 126.1(7) . . ?
N1 C3 H3 126.3 . . ?
C4 C3 N1 107.5(7) . . ?
C4 C3 H3 126.3 . . ?
N2 C4 H4 126.6 . . ?
C3 C4 N2 106.9(7) . . ?
C3 C4 H4 126.6 . . ?
N1 C2 H2 124.8 . . ?
N2 C2 N1 110.3(7) . . ?
N2 C2 H2 124.8 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
N2 C5 C6 112.6(7) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

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
N1 C3 C4 N2 -0.1(11) . . . . ?
C3 N1 C2 N2 -2.0(10) . . . . ?
C4 N2 C2 N1 2.0(10) . . . . ?
C4 N2 C5 C6 -42.1(12) . . . . ?
C2 N1 C3 C4 1.3(10) . . . . ?
C2 N2 C4 C3 -1.1(10) . . . . ?
C2 N2 C5 C6 138.8(9) . . . . ?
C5 N2 C4 C3 179.6(8) . . . . ?
C5 N2 C2 N1 -178.7(7) . . . . ?
C1 N1 C3 C4 -173.8(9) . . . . ?
C1 N1 C2 N2 173.1(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_20180341-kcw-03_0m
_database_code_depnum_ccdc_archive 'CCDC 1855165'
_audit_update_record             
;
2018-07-11 deposited with the CCDC.
2018-10-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cu4 I7, 3(C6 H11 N2)'
_chemical_formula_sum            'C18 H33 Cu4 I7 N6'
_chemical_formula_weight         1475.96
_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'

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

_cell_length_a                   9.7330(10)
_cell_length_b                   11.3531(13)
_cell_length_c                   17.4044(19)
_cell_angle_alpha                79.240(2)
_cell_angle_beta                 76.117(2)
_cell_angle_gamma                86.646(2)
_cell_volume                     1834.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    173
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.5321.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14459
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.584
_diffrn_reflns_theta_min         1.225
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5694
_reflns_number_total             7470
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.499
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.299
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         7470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C14(H14), C10(H10), C9(H9), C4(H4), C15(H15), C5(H5), C16(H16)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C6(H6A,H6B,H6C), C18(H18A,H18B,H18C),
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I4 I 0.22567(6) 0.53808(5) 0.82274(4) 0.02059(15) Uani 1 1 d . . . . .
I5 I 0.56783(6) 0.72551(6) 0.61193(4) 0.02382(16) Uani 1 1 d . . . . .
I3 I 0.13400(7) 0.88458(6) 0.69974(4) 0.02578(17) Uani 1 1 d . . . . .
I2 I 0.43268(7) 0.84405(6) 0.84285(4) 0.02547(16) Uani 1 1 d . . . . .
I7 I 0.73040(6) 0.50198(6) 0.42563(4) 0.02601(17) Uani 1 1 d . . . . .
I6 I 0.59524(7) 0.35261(6) 0.68950(4) 0.02771(17) Uani 1 1 d . . . . .
I1 I -0.03232(7) 0.76430(6) 0.97145(4) 0.03026(17) Uani 1 1 d . . . . .
Cu2 Cu 0.35638(13) 0.74751(12) 0.72922(8) 0.0322(3) Uani 1 1 d . . . . .
Cu3 Cu 0.40072(14) 0.52921(13) 0.69103(8) 0.0344(3) Uani 1 1 d . . . . .
Cu4 Cu 0.56150(15) 0.50763(14) 0.56012(8) 0.0410(4) Uani 1 1 d . . . . .
Cu1 Cu 0.16128(16) 0.77550(15) 0.84650(9) 0.0441(4) Uani 1 1 d . . . . .
N3 N 0.5842(8) 0.4127(8) 0.9279(5) 0.0257(19) Uani 1 1 d . . . . .
N5 N 0.6134(8) 0.0880(8) 0.5906(5) 0.0273(19) Uani 1 1 d . . . . .
N4 N 0.7372(8) 0.5477(8) 0.8565(5) 0.029(2) Uani 1 1 d . . . . .
N1 N -0.0929(10) 1.1132(8) 0.8233(5) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.1191(9) 1.1704(7) 0.8153(5) 0.0278(19) Uani 1 1 d . . . . .
C8 C 0.6033(10) 0.5112(9) 0.8689(6) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.5344 0.5478 0.8412 0.033 Uiso 1 1 calc R . . . .
N6 N 0.8311(9) 0.1394(9) 0.5408(5) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.0259(11) 1.0878(10) 0.8496(7) 0.032(2) Uani 1 1 d . . . . .
H3 H 0.0400 1.0193 0.8877 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6976(11) 0.1613(10) 0.5328(6) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.6687 0.2193 0.4927 0.038 Uiso 1 1 calc R . . . .
C10 C 0.7081(10) 0.3866(10) 0.9535(7) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.7238 0.3227 0.9944 0.041 Uiso 1 1 calc R . . . .
C11 C 0.8034(11) 0.6443(9) 0.7925(6) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.8672 0.6892 0.8128 0.038 Uiso 1 1 calc R . . . .
H11B H 0.7293 0.7006 0.7768 0.038 Uiso 1 1 calc R . . . .
C9 C 0.8036(11) 0.4707(11) 0.9084(7) 0.041(3) Uani 1 1 d . . . . .
H9 H 0.8989 0.4756 0.9120 0.049 Uiso 1 1 calc R . . . .
C7 C 0.4536(10) 0.3445(10) 0.9599(7) 0.031(2) Uani 1 1 d . . . . .
H7A H 0.3746 0.3991 0.9760 0.047 Uiso 1 1 calc GR . . . .
H7B H 0.4638 0.2845 1.0066 0.047 Uiso 1 1 calc GR . . . .
H7C H 0.4350 0.3043 0.9183 0.047 Uiso 1 1 calc GR . . . .
C2 C -0.2216(13) 1.0419(12) 0.8483(8) 0.048(3) Uani 1 1 d . . . . .
H2A H -0.1944 0.9559 0.8546 0.057 Uiso 1 1 calc R . . . .
H2B H -0.2737 1.0591 0.8050 0.057 Uiso 1 1 calc R . . . .
C12 C 0.8873(12) 0.5958(11) 0.7194(6) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.9253 0.6628 0.6765 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.8252 0.5483 0.7007 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.9655 0.5451 0.7338 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.9581(12) 0.2025(13) 0.4894(7) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.9340 0.2507 0.4407 0.057 Uiso 1 1 calc R . . . .
H17B H 1.0319 0.1429 0.4720 0.057 Uiso 1 1 calc R . . . .
C4 C 0.0617(14) 1.2573(11) 0.7660(8) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.1063 1.3283 0.7344 0.059 Uiso 1 1 calc R . . . .
C15 C 0.6900(13) 0.0223(10) 0.6415(7) 0.038(3) Uani 1 1 d . . . . .
H15 H 0.6543 -0.0338 0.6890 0.045 Uiso 1 1 calc R . . . .
C6 C 0.2602(12) 1.1702(12) 0.8291(8) 0.046(3) Uani 1 1 d . . . . .
H6A H 0.2718 1.1012 0.8703 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.2738 1.2444 0.8473 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.3303 1.1649 0.7789 0.068 Uiso 1 1 calc GR . . . .
C5 C -0.0714(13) 1.2220(12) 0.7709(8) 0.051(4) Uani 1 1 d . . . . .
H5 H -0.1377 1.2643 0.7434 0.062 Uiso 1 1 calc R . . . .
C18 C 1.0164(13) 0.2853(14) 0.5344(9) 0.065(4) Uani 1 1 d . . . . .
H18A H 1.0726 0.3484 0.4953 0.097 Uiso 1 1 calc GR . . . .
H18B H 1.0763 0.2384 0.5673 0.097 Uiso 1 1 calc GR . . . .
H18C H 0.9375 0.3217 0.5691 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.8266(13) 0.0542(10) 0.6097(7) 0.042(3) Uani 1 1 d . . . . .
H16 H 0.9055 0.0235 0.6309 0.050 Uiso 1 1 calc R . . . .
C13 C 0.4573(12) 0.0887(11) 0.6026(8) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.4287 0.1529 0.5632 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.4127 0.1024 0.6570 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.4273 0.0114 0.5954 0.063 Uiso 1 1 calc GR . . . .
C1 C -0.3174(17) 1.0644(17) 0.9240(11) 0.092(6) Uani 1 1 d . . . . .
H1A H -0.3529 1.1473 0.9167 0.138 Uiso 1 1 calc GR . . . .
H1B H -0.2656 1.0514 0.9668 0.138 Uiso 1 1 calc GR . . . .
H1C H -0.3971 1.0093 0.9389 0.138 Uiso 1 1 calc GR . . . .


_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
I4 Cu2 2.7993(15) . ?
I4 Cu3 2.5219(14) . ?
I4 Cu1 2.8148(18) . ?
I5 Cu2 2.5651(14) . ?
I5 Cu3 2.7770(15) . ?
I5 Cu4 2.7951(18) . ?
I3 Cu2 2.6853(14) . ?
I3 Cu1 2.6896(16) . ?
I2 Cu2 2.6968(15) . ?
I2 Cu1 2.7801(18) . ?
I7 Cu3 2.7279(15) 2_666 ?
I7 Cu4 2.5263(15) . ?
I7 Cu4 2.7988(16) 2_666 ?
I6 Cu3 2.6752(15) . ?
I6 Cu4 2.6616(16) . ?
I1 Cu1 2.5010(15) . ?
Cu2 Cu3 2.669(2) . ?
Cu2 Cu1 2.4868(19) . ?
Cu3 I7 2.7278(15) 2_666 ?
Cu3 Cu4 2.4804(19) . ?
Cu4 I7 2.7988(16) 2_666 ?
Cu4 Cu4 2.684(3) 2_666 ?
N3 C8 1.358(12) . ?
N3 C10 1.381(12) . ?
N3 C7 1.463(12) . ?
N5 C14 1.322(13) . ?
N5 C15 1.378(13) . ?
N5 C13 1.483(13) . ?
N4 C8 1.346(12) . ?
N4 C11 1.462(12) . ?
N4 C9 1.385(12) . ?
N1 C3 1.340(14) . ?
N1 C2 1.462(14) . ?
N1 C5 1.386(14) . ?
N2 C3 1.300(13) . ?
N2 C4 1.368(14) . ?
N2 C6 1.449(14) . ?
C8 H8 0.9500 . ?
N6 C14 1.343(13) . ?
N6 C17 1.475(14) . ?
N6 C16 1.386(14) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.367(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(16) . ?
C9 H9 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.477(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.539(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.354(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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 I4 Cu1 52.59(4) . . ?
Cu3 I4 Cu2 59.94(4) . . ?
Cu3 I4 Cu1 112.03(5) . . ?
Cu2 I5 Cu3 59.79(4) . . ?
Cu2 I5 Cu4 111.30(5) . . ?
Cu3 I5 Cu4 52.86(4) . . ?
Cu2 I3 Cu1 55.12(4) . . ?
Cu2 I2 Cu1 53.98(4) . . ?
Cu3 I7 Cu4 53.32(4) 2_666 2_666 ?
Cu4 I7 Cu3 113.45(5) . 2_666 ?
Cu4 I7 Cu4 60.28(6) . 2_666 ?
Cu4 I6 Cu3 55.39(4) . . ?
I5 Cu2 I4 117.88(5) . . ?
I5 Cu2 I3 119.00(5) . . ?
I5 Cu2 I2 111.71(5) . . ?
I5 Cu2 Cu3 64.05(4) . . ?
I3 Cu2 I4 102.17(5) . . ?
I3 Cu2 I2 103.06(5) . . ?
I2 Cu2 I4 100.50(5) . . ?
Cu3 Cu2 I4 54.87(4) . . ?
Cu3 Cu2 I3 121.65(6) . . ?
Cu3 Cu2 I2 131.36(6) . . ?
Cu1 Cu2 I4 64.03(5) . . ?
Cu1 Cu2 I5 176.41(7) . . ?
Cu1 Cu2 I3 62.53(5) . . ?
Cu1 Cu2 I2 64.72(5) . . ?
Cu1 Cu2 Cu3 118.34(7) . . ?
I4 Cu3 I5 120.26(6) . . ?
I4 Cu3 I7 111.75(5) . 2_666 ?
I4 Cu3 I6 117.20(5) . . ?
I4 Cu3 Cu2 65.20(4) . . ?
I7 Cu3 I5 100.61(5) 2_666 . ?
I6 Cu3 I5 101.08(5) . . ?
I6 Cu3 I7 103.43(5) . 2_666 ?
Cu2 Cu3 I5 56.16(4) . . ?
Cu2 Cu3 I7 112.87(6) . 2_666 ?
Cu2 Cu3 I6 139.57(6) . . ?
Cu4 Cu3 I4 175.46(8) . . ?
Cu4 Cu3 I5 63.94(5) . . ?
Cu4 Cu3 I7 64.81(5) . 2_666 ?
Cu4 Cu3 I6 62.03(5) . . ?
Cu4 Cu3 Cu2 118.54(7) . . ?
I5 Cu4 I7 98.44(5) . 2_666 ?
I7 Cu4 I5 112.49(6) . . ?
I7 Cu4 I7 119.72(6) . 2_666 ?
I7 Cu4 I6 119.81(6) . . ?
I7 Cu4 Cu4 64.90(5) . 2_666 ?
I6 Cu4 I5 100.95(5) . . ?
I6 Cu4 I7 101.89(5) . 2_666 ?
I6 Cu4 Cu4 133.06(10) . 2_666 ?
Cu3 Cu4 I5 63.19(5) . . ?
Cu3 Cu4 I7 61.88(5) . 2_666 ?
Cu3 Cu4 I7 175.67(8) . . ?
Cu3 Cu4 I6 62.58(5) . . ?
Cu3 Cu4 Cu4 116.55(9) . 2_666 ?
Cu4 Cu4 I5 120.87(9) 2_666 . ?
Cu4 Cu4 I7 54.83(5) 2_666 2_666 ?
I3 Cu1 I4 101.65(5) . . ?
I3 Cu1 I2 100.77(5) . . ?
I2 Cu1 I4 98.11(5) . . ?
I1 Cu1 I4 106.64(6) . . ?
I1 Cu1 I3 124.05(6) . . ?
I1 Cu1 I2 121.14(6) . . ?
Cu2 Cu1 I4 63.39(5) . . ?
Cu2 Cu1 I3 62.35(5) . . ?
Cu2 Cu1 I2 61.30(5) . . ?
Cu2 Cu1 I1 169.87(8) . . ?
C8 N3 C10 109.2(8) . . ?
C8 N3 C7 125.8(8) . . ?
C10 N3 C7 125.0(9) . . ?
C14 N5 C15 110.2(9) . . ?
C14 N5 C13 123.5(9) . . ?
C15 N5 C13 126.0(9) . . ?
C8 N4 C11 124.8(8) . . ?
C8 N4 C9 108.4(8) . . ?
C9 N4 C11 126.5(8) . . ?
C3 N1 C2 126.3(10) . . ?
C3 N1 C5 106.5(10) . . ?
C5 N1 C2 127.2(10) . . ?
C3 N2 C4 109.2(9) . . ?
C3 N2 C6 124.8(10) . . ?
C4 N2 C6 126.0(10) . . ?
N3 C8 H8 126.0 . . ?
N4 C8 N3 107.9(8) . . ?
N4 C8 H8 126.0 . . ?
C14 N6 C17 125.9(9) . . ?
C14 N6 C16 107.8(9) . . ?
C16 N6 C17 126.1(9) . . ?
N1 C3 H3 124.9 . . ?
N2 C3 N1 110.2(10) . . ?
N2 C3 H3 124.9 . . ?
N5 C14 N6 108.1(9) . . ?
N5 C14 H14 126.0 . . ?
N6 C14 H14 126.0 . . ?
N3 C10 H10 126.8 . . ?
C9 C10 N3 106.4(9) . . ?
C9 C10 H10 126.8 . . ?
N4 C11 H11A 109.3 . . ?
N4 C11 H11B 109.3 . . ?
N4 C11 C12 111.4(9) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
N4 C9 H9 126.0 . . ?
C10 C9 N4 108.1(8) . . ?
C10 C9 H9 126.0 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C1 114.3(10) . . ?
H2A C2 H2B 107.6 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C17 H17A 109.4 . . ?
N6 C17 H17B 109.4 . . ?
N6 C17 C18 111.3(10) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N2 C4 H4 126.7 . . ?
C5 C4 N2 106.6(10) . . ?
C5 C4 H4 126.7 . . ?
N5 C15 H15 127.1 . . ?
C16 C15 N5 105.8(9) . . ?
C16 C15 H15 127.1 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C5 H5 126.2 . . ?
C4 C5 N1 107.5(10) . . ?
C4 C5 H5 126.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C16 H16 126.0 . . ?
C15 C16 N6 107.9(9) . . ?
C15 C16 H16 126.0 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
