# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1581426'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Cu5 I8 N6'
_chemical_formula_weight         1690.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.1195(8)
_cell_length_b                   14.7456(9)
_cell_length_c                   17.6202(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.412(5)
_cell_angle_gamma                90
_cell_volume                     3608.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5893
_cell_measurement_theta_min      2.7550
_cell_measurement_theta_max      30.8300

_exptl_crystal_description       blcok
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.112
_exptl_crystal_F_000             3032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    9.768
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  0.142
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12336
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.726
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6344
_reflns_number_gt                5217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6344
_refine_ls_number_parameters     364
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0985
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1378(6) 0.9179(6) -0.1501(5) 0.039(2) Uani 1 1 d . . . . .
H1 H 0.076325 0.937233 -0.145731 0.046 Uiso 1 1 calc R U . . .
C2 C 0.2128(5) 0.9281(5) -0.0890(4) 0.0288(16) Uani 1 1 d . . . . .
H2 H 0.202569 0.953969 -0.043025 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3049(5) 0.8990(5) -0.0971(4) 0.0257(15) Uani 1 1 d . . . . .
C4 C 0.3167(6) 0.8633(6) -0.1667(5) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.377400 0.844802 -0.173832 0.047 Uiso 1 1 calc R U . . .
C5 C 0.2408(6) 0.8548(6) -0.2245(5) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.249357 0.830846 -0.271651 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3412(6) 1.0086(5) 0.2588(5) 0.0365(19) Uani 1 1 d . . . . .
H6 H 0.284091 1.034483 0.267705 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3510(6) 0.9870(5) 0.1852(4) 0.0328(18) Uani 1 1 d . . . . .
H7 H 0.300308 0.996835 0.144442 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4367(5) 0.9504(5) 0.1715(4) 0.0299(17) Uani 1 1 d . . . . .
C9 C 0.5094(6) 0.9392(5) 0.2332(5) 0.0368(19) Uani 1 1 d . . . . .
H9 H 0.568324 0.916537 0.225195 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4979(6) 0.9606(6) 0.3062(5) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.548174 0.952945 0.347791 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8072(6) 0.8243(6) 0.0395(5) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.861438 0.826614 0.078305 0.048 Uiso 1 1 calc R U . . .
C12 C 0.7196(6) 0.8497(5) 0.0548(5) 0.0353(18) Uani 1 1 d . . . . .
H12 H 0.714819 0.871135 0.103651 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6392(5) 0.8441(5) -0.0009(4) 0.0255(15) Uani 1 1 d . . . . .
C14 C 0.6477(5) 0.8114(6) -0.0732(5) 0.0375(19) Uani 1 1 d . . . . .
H14 H 0.594149 0.806029 -0.112310 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7376(6) 0.7875(6) -0.0851(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.744330 0.764450 -0.133015 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3879(5) 0.9020(5) -0.0317(4) 0.0270(16) Uani 1 1 d . . . . .
C17 C 0.4493(5) 0.9222(5) 0.0934(4) 0.0275(16) Uani 1 1 d . . . . .
C18 C 0.5434(5) 0.8727(4) 0.0130(4) 0.0251(16) Uani 1 1 d . . . . .
C19 C 0.0713(7) 0.8687(7) -0.2817(6) 0.065(3) Uani 1 1 d . . . . .
H19A H 0.053672 0.805779 -0.286380 0.097 Uiso 1 1 calc R U . . .
H19B H 0.091237 0.888603 -0.328215 0.097 Uiso 1 1 calc R U . . .
H19C H 0.016918 0.903849 -0.273235 0.097 Uiso 1 1 calc R U . . .
C20 C 0.4017(8) 1.0157(7) 0.3970(5) 0.056(3) Uani 1 1 d . . . . .
H20A H 0.349632 1.057860 0.396114 0.084 Uiso 1 1 calc R U . . .
H20B H 0.460399 1.042491 0.423523 0.084 Uiso 1 1 calc R U . . .
H20C H 0.388508 0.961435 0.423319 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9115(6) 0.7700(7) -0.0440(6) 0.055(3) Uani 1 1 d . . . . .
H21A H 0.907920 0.752584 -0.096963 0.082 Uiso 1 1 calc R U . . .
H21B H 0.934951 0.719982 -0.011088 0.082 Uiso 1 1 calc R U . . .
H21C H 0.954579 0.820574 -0.032534 0.082 Uiso 1 1 calc R U . . .
Cu1 Cu 0.53229(8) 0.35118(7) 0.22706(7) 0.0446(3) Uani 1 1 d . . . . .
Cu2 Cu 0.40554(8) 0.46453(7) 0.01500(7) 0.0504(3) Uani 1 1 d . . . . .
Cu3 Cu 0.29052(7) 0.58703(7) -0.07310(6) 0.0409(3) Uani 1 1 d . . . . .
Cu4 Cu 0.18010(8) 0.78635(8) 0.08220(6) 0.0477(3) Uani 1 1 d . . . . .
Cu5 Cu 0.12902(8) 0.82833(8) 0.21188(6) 0.0447(3) Uani 1 1 d . . . . .
I1 I 0.50705(4) 0.20662(4) 0.29769(4) 0.04985(18) Uani 1 1 d . . . . .
I2 I 0.38062(4) 0.43507(4) 0.16610(3) 0.04269(16) Uani 1 1 d . . . . .
I3 I 0.23680(4) 0.41880(3) -0.06158(3) 0.03615(14) Uani 1 1 d . . . . .
I4 I 0.45401(3) 0.63967(3) 0.01131(3) 0.03359(14) Uani 1 1 d . . . . .
I5 I 0.29650(4) 0.60896(4) -0.22260(3) 0.03763(15) Uani 1 1 d . . . . .
I6 I 0.15397(4) 0.69714(3) -0.04091(3) 0.03621(14) Uani 1 1 d . . . . .
I7 I 0.29429(4) 0.74229(4) 0.20758(3) 0.03937(15) Uani 1 1 d . . . . .
I8 I 0.08751(4) 0.93911(4) 0.09097(3) 0.03730(15) Uani 1 1 d . . . . .
N1 N 0.1529(5) 0.8809(4) -0.2146(4) 0.0356(16) Uani 1 1 d . . . . .
N2 N 0.4116(5) 0.9933(4) 0.3170(4) 0.0361(16) Uani 1 1 d . . . . .
N3 N 0.8152(4) 0.7960(4) -0.0310(4) 0.0341(15) Uani 1 1 d . . . . .
N4 N 0.3714(4) 0.9268(4) 0.0377(4) 0.0288(14) Uani 1 1 d . . . . .
N5 N 0.5352(4) 0.8946(4) 0.0847(4) 0.0295(14) Uani 1 1 d . . . . .
N6 N 0.4716(4) 0.8763(4) -0.0477(4) 0.0286(14) 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
C1 N1 1.311(11) . ?
C1 C2 1.376(11) . ?
C2 C3 1.400(10) . ?
C3 C4 1.372(11) . ?
C3 C16 1.489(10) . ?
C4 C5 1.344(12) . ?
C5 N1 1.342(10) . ?
C6 N2 1.313(10) . ?
C6 C7 1.366(11) . ?
C7 C8 1.385(10) . ?
C8 C9 1.364(11) . ?
C8 C17 1.478(10) . ?
C9 C10 1.364(11) . ?
C10 N2 1.355(10) . ?
C11 N3 1.335(11) . ?
C11 C12 1.365(11) . ?
C12 C13 1.362(10) . ?
C13 C14 1.388(10) . ?
C13 C18 1.479(9) . ?
C14 C15 1.370(11) . ?
C15 N3 1.322(10) . ?
C16 N6 1.320(9) . ?
C16 N4 1.336(9) . ?
C17 N5 1.315(9) . ?
C17 N4 1.336(9) . ?
C18 N5 1.329(9) . ?
C18 N6 1.336(9) . ?
C19 N1 1.505(10) . ?
C20 N2 1.479(10) . ?
C21 N3 1.470(9) . ?
Cu1 I5 2.5029(12) 3_665 ?
Cu1 I1 2.5259(12) . ?
Cu1 I2 2.5373(12) . ?
Cu1 Cu5 2.7101(15) 2_545 ?
Cu2 I3 2.6057(12) . ?
Cu2 I4 2.6154(12) 3_665 ?
Cu2 I4 2.6754(12) . ?
Cu2 Cu3 2.7201(16) . ?
Cu2 I2 2.7820(14) . ?
Cu2 Cu2 3.000(2) 3_665 ?
Cu3 I3 2.6127(11) . ?
Cu3 I4 2.6272(12) . ?
Cu3 I6 2.6590(11) . ?
Cu3 I5 2.6706(12) . ?
Cu4 I6 2.5065(12) . ?
Cu4 I7 2.5718(13) . ?
Cu4 Cu5 2.5923(15) . ?
Cu4 I8 2.6230(12) . ?
Cu5 I1 2.6122(12) 2 ?
Cu5 I8 2.6644(12) . ?
Cu5 I7 2.6691(12) . ?
Cu5 I2 2.6878(12) 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
N1 C1 C2 120.1(7) . . ?
C1 C2 C3 119.0(7) . . ?
C4 C3 C2 118.3(7) . . ?
C4 C3 C16 119.8(6) . . ?
C2 C3 C16 121.9(7) . . ?
C5 C4 C3 120.3(7) . . ?
N1 C5 C4 120.2(8) . . ?
N2 C6 C7 120.5(7) . . ?
C6 C7 C8 120.0(8) . . ?
C9 C8 C7 117.6(7) . . ?
C9 C8 C17 120.5(7) . . ?
C7 C8 C17 121.9(7) . . ?
C8 C9 C10 121.5(8) . . ?
N2 C10 C9 118.6(8) . . ?
N3 C11 C12 120.1(8) . . ?
C13 C12 C11 120.5(7) . . ?
C12 C13 C14 119.0(7) . . ?
C12 C13 C18 122.1(7) . . ?
C14 C13 C18 119.0(7) . . ?
C15 C14 C13 117.8(7) . . ?
N3 C15 C14 122.3(7) . . ?
N6 C16 N4 125.9(7) . . ?
N6 C16 C3 115.9(6) . . ?
N4 C16 C3 118.2(6) . . ?
N5 C17 N4 125.8(7) . . ?
N5 C17 C8 117.6(7) . . ?
N4 C17 C8 116.6(6) . . ?
N5 C18 N6 124.6(6) . . ?
N5 C18 C13 117.8(7) . . ?
N6 C18 C13 117.6(6) . . ?
I5 Cu1 I1 115.89(5) 3_665 . ?
I5 Cu1 I2 128.20(5) 3_665 . ?
I1 Cu1 I2 115.88(4) . . ?
I5 Cu1 Cu5 158.04(6) 3_665 2_545 ?
I1 Cu1 Cu5 59.73(4) . 2_545 ?
I2 Cu1 Cu5 61.52(4) . 2_545 ?
I3 Cu2 I4 114.07(5) . 3_665 ?
I3 Cu2 I4 116.82(4) . . ?
I4 Cu2 I4 110.94(4) 3_665 . ?
I3 Cu2 Cu3 58.71(3) . . ?
I4 Cu2 Cu3 133.05(6) 3_665 . ?
I4 Cu2 Cu3 58.27(3) . . ?
I3 Cu2 I2 101.14(4) . . ?
I4 Cu2 I2 108.00(4) 3_665 . ?
I4 Cu2 I2 104.54(4) . . ?
Cu3 Cu2 I2 118.95(5) . . ?
I3 Cu2 Cu2 139.29(7) . 3_665 ?
I4 Cu2 Cu2 56.41(4) 3_665 3_665 ?
I4 Cu2 Cu2 54.52(4) . 3_665 ?
Cu3 Cu2 Cu2 97.24(6) . 3_665 ?
I2 Cu2 Cu2 119.56(6) . 3_665 ?
I3 Cu3 I4 118.31(4) . . ?
I3 Cu3 I6 109.35(4) . . ?
I4 Cu3 I6 107.20(4) . . ?
I3 Cu3 I5 104.65(4) . . ?
I4 Cu3 I5 109.97(4) . . ?
I6 Cu3 I5 106.85(4) . . ?
I3 Cu3 Cu2 58.46(3) . . ?
I4 Cu3 Cu2 60.01(3) . . ?
I6 Cu3 Cu2 131.68(5) . . ?
I5 Cu3 Cu2 121.42(5) . . ?
I6 Cu4 I7 125.61(5) . . ?
I6 Cu4 Cu5 150.14(6) . . ?
I7 Cu4 Cu5 62.24(4) . . ?
I6 Cu4 I8 120.31(5) . . ?
I7 Cu4 I8 114.08(4) . . ?
Cu5 Cu4 I8 61.44(4) . . ?
Cu4 Cu5 I1 95.60(5) . 2 ?
Cu4 Cu5 I8 59.85(4) . . ?
I1 Cu5 I8 108.46(4) 2 . ?
Cu4 Cu5 I7 58.50(4) . . ?
I1 Cu5 I7 107.95(4) 2 . ?
I8 Cu5 I7 109.62(4) . . ?
Cu4 Cu5 I2 155.14(6) . 2 ?
I1 Cu5 I2 108.12(4) 2 2 ?
I8 Cu5 I2 104.18(4) . 2 ?
I7 Cu5 I2 118.16(5) . 2 ?
Cu4 Cu5 Cu1 140.11(6) . 2 ?
I1 Cu5 Cu1 56.63(3) 2 2 ?
I8 Cu5 Cu1 99.32(4) . 2 ?
I7 Cu5 Cu1 150.71(5) . 2 ?
I2 Cu5 Cu1 56.07(3) 2 2 ?
Cu1 I1 Cu5 63.64(4) . 2_545 ?
Cu1 I2 Cu5 62.41(4) . 2_545 ?
Cu1 I2 Cu2 103.78(4) . . ?
Cu5 I2 Cu2 152.93(4) 2_545 . ?
Cu2 I3 Cu3 62.83(4) . . ?
Cu2 I4 Cu3 110.05(4) 3_665 . ?
Cu2 I4 Cu2 69.07(4) 3_665 . ?
Cu3 I4 Cu2 61.72(4) . . ?
Cu1 I5 Cu3 105.20(4) 3_665 . ?
Cu4 I6 Cu3 120.40(4) . . ?
Cu4 I7 Cu5 59.26(4) . . ?
Cu4 I8 Cu5 58.71(3) . . ?
C1 N1 C5 122.1(7) . . ?
C1 N1 C19 120.6(7) . . ?
C5 N1 C19 117.2(7) . . ?
C6 N2 C10 121.7(7) . . ?
C6 N2 C20 121.1(7) . . ?
C10 N2 C20 117.1(7) . . ?
C15 N3 C11 120.2(7) . . ?
C15 N3 C21 122.1(7) . . ?
C11 N3 C21 117.6(7) . . ?
C16 N4 C17 113.7(6) . . ?
C17 N5 C18 115.3(7) . . ?
C16 N6 C18 114.8(6) . . ?

_refine_diff_density_max         1.176
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.207

####################################################################### 
# 
# 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 
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# Please retain this information to preserve the provenance of 
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data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1581427'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H27 Cu5 I8 N6'
_chemical_formula_weight         1732.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.3494(10)
_cell_length_b                   15.0427(10)
_cell_length_c                   17.7803(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.471(6)
_cell_angle_gamma                90
_cell_volume                     3785.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4322
_cell_measurement_theta_min      2.7170
_cell_measurement_theta_max      26.6240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.040
_exptl_crystal_F_000             3128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    9.314
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_T_max  0.359
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12812
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.689
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6670
_reflns_number_gt                5002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6670
_refine_ls_number_parameters     379
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3550(7) 0.4248(6) 1.1452(6) 0.043(2) Uani 1 1 d . . . . .
H1 H 0.415182 0.443717 1.139662 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2805(6) 0.4334(6) 1.0843(6) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.289901 0.458941 1.038538 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1925(6) 0.4030(6) 1.0941(5) 0.035(2) Uani 1 1 d . . . . .
C4 C 0.1829(7) 0.3679(7) 1.1654(5) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.123905 0.348135 1.173431 0.054 Uiso 1 1 calc R U . . .
C5 C 0.2546(7) 0.3622(7) 1.2210(6) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.245434 0.338893 1.267695 0.059 Uiso 1 1 calc R U . . .
C6 C 0.1700(7) 0.5095(7) 0.7472(6) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.227929 0.532002 0.739224 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1566(7) 0.4876(6) 0.8193(5) 0.040(2) Uani 1 1 d . . . . .
H7 H 0.205284 0.494288 0.860435 0.048 Uiso 1 1 calc R U . . .
C8 C 0.0687(7) 0.4550(6) 0.8299(5) 0.036(2) Uani 1 1 d . . . . .
C9 C -0.0013(7) 0.4462(6) 0.7688(5) 0.042(2) Uani 1 1 d . . . . .
H9 H -0.060324 0.425289 0.775490 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0147(9) 0.4677(7) 0.6983(6) 0.057(3) Uani 1 1 d . . . . .
H10 H -0.033052 0.461194 0.656458 0.068 Uiso 1 1 calc R U . . .
C11 C -0.2973(8) 0.3225(7) 0.9593(6) 0.052(3) Uani 1 1 d . . . . .
H11 H -0.350298 0.326477 0.921534 0.063 Uiso 1 1 calc R U . . .
C12 C -0.2124(7) 0.3487(7) 0.9446(6) 0.043(2) Uani 1 1 d . . . . .
H12 H -0.206810 0.370866 0.896685 0.051 Uiso 1 1 calc R U . . .
C13 C -0.1340(6) 0.3428(6) 1.0004(5) 0.031(2) Uani 1 1 d . . . . .
C14 C -0.1429(7) 0.3089(7) 1.0692(6) 0.045(3) Uani 1 1 d . . . . .
H14 H -0.090400 0.304039 1.107326 0.053 Uiso 1 1 calc R U . . .
C15 C -0.2298(7) 0.2816(8) 1.0824(6) 0.054(3) Uani 1 1 d . . . . .
H15 H -0.235867 0.256688 1.129203 0.064 Uiso 1 1 calc R U . . .
C16 C 0.1124(7) 0.4027(6) 1.0311(5) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.0546(6) 0.4255(6) 0.9079(5) 0.035(2) Uani 1 1 d . . . . .
C18 C -0.0389(6) 0.3733(5) 0.9870(5) 0.0274(19) Uani 1 1 d . . . . .
C19 C 0.4210(7) 0.3795(7) 1.2748(6) 0.054(3) Uani 1 1 d . . . . .
H19A H 0.404449 0.402350 1.321886 0.065 Uiso 1 1 calc R U . . .
H19B H 0.474936 0.412556 1.263303 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4443(10) 0.2829(9) 1.2829(8) 0.084(5) Uani 1 1 d . . . . .
H20A H 0.388854 0.250196 1.289574 0.126 Uiso 1 1 calc R U . . .
H20B H 0.492702 0.274099 1.326407 0.126 Uiso 1 1 calc R U . . .
H20C H 0.466482 0.262356 1.237840 0.126 Uiso 1 1 calc R U . . .
C21 C 0.1253(12) 0.5249(13) 0.6167(8) 0.118(5) Uani 1 1 d D . . . .
H21A H 0.183334 0.495394 0.609475 0.142 Uiso 1 1 calc R U . . .
H21B H 0.136175 0.588551 0.616586 0.142 Uiso 1 1 calc R U . . .
C22 C 0.0491(12) 0.5014(12) 0.5534(8) 0.118(5) Uani 1 1 d D . . . .
H22A H 0.056322 0.440633 0.538827 0.178 Uiso 1 1 calc R U . . .
H22B H 0.052393 0.539490 0.510574 0.178 Uiso 1 1 calc R U . . .
H22C H -0.011064 0.508748 0.569569 0.178 Uiso 1 1 calc R U . . .
C23 C -0.3994(11) 0.2564(13) 1.0411(10) 0.118(5) Uani 1 1 d D . . . .
H23A H -0.444431 0.257674 0.994022 0.142 Uiso 1 1 calc R U . . .
H23B H -0.394308 0.195865 1.060280 0.142 Uiso 1 1 calc R U . . .
C24 C -0.4286(11) 0.3171(12) 1.0979(10) 0.118(5) Uani 1 1 d D . . . .
H24A H -0.379721 0.320067 1.141772 0.177 Uiso 1 1 calc R U . . .
H24B H -0.485783 0.295624 1.112928 0.177 Uiso 1 1 calc R U . . .
H24C H -0.439256 0.375357 1.076075 0.177 Uiso 1 1 calc R U . . .
Cu1 Cu -0.11943(9) 0.17192(9) 0.29030(8) 0.0510(3) Uani 1 1 d . . . . .
Cu2 Cu 0.03724(9) 0.15043(9) 0.22812(8) 0.0501(3) Uani 1 1 d . . . . .
Cu3 Cu 0.20802(9) 0.08803(9) 0.07370(8) 0.0503(3) Uani 1 1 d . . . . .
Cu4 Cu 0.08964(10) -0.03410(10) -0.01408(9) 0.0606(4) Uani 1 1 d . . . . .
Cu5 Cu 0.32661(11) 0.28517(9) -0.08058(8) 0.0571(4) Uani 1 1 d . . . . .
I1 I -0.28177(5) 0.25369(5) 0.29426(4) 0.0515(2) Uani 1 1 d . . . . .
I2 I -0.08205(5) 0.06573(5) 0.41119(4) 0.04962(19) Uani 1 1 d . . . . .
I3 I -0.11041(5) 0.06748(5) 0.16803(4) 0.04659(19) Uani 1 1 d . . . . .
I4 I 0.01458(5) 0.29456(5) 0.30056(5) 0.0529(2) Uani 1 1 d . . . . .
I5 I 0.20674(4) 0.11303(4) 0.22281(4) 0.04125(17) Uani 1 1 d . . . . .
I6 I 0.04807(5) 0.13842(4) -0.00980(4) 0.04261(18) Uani 1 1 d . . . . .
I7 I 0.25367(5) -0.07924(4) 0.06047(4) 0.04524(18) Uani 1 1 d . . . . .
I8 I 0.34166(5) 0.19838(5) 0.04114(4) 0.04952(19) Uani 1 1 d . . . . .
N1 N 0.3404(6) 0.3890(5) 1.2121(5) 0.040(2) Uani 1 1 d . . . . .
N2 N 0.1007(7) 0.4988(6) 0.6886(5) 0.052(2) Uani 1 1 d . . . . .
N3 N -0.3054(5) 0.2905(5) 1.0288(5) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.1299(5) 0.4293(5) 0.9633(5) 0.0393(19) Uani 1 1 d . . . . .
N5 N -0.0309(6) 0.3982(5) 0.9154(4) 0.0376(18) Uani 1 1 d . . . . .
N6 N 0.0293(5) 0.3760(5) 1.0464(4) 0.0324(17) 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
C1 N1 1.354(13) . ?
C1 C2 1.396(14) . ?
C2 C3 1.381(13) . ?
C3 C4 1.401(13) . ?
C3 C16 1.467(12) . ?
C4 C5 1.307(13) . ?
C5 N1 1.329(13) . ?
C6 N2 1.326(13) . ?
C6 C7 1.367(13) . ?
C7 C8 1.396(13) . ?
C8 C9 1.360(12) . ?
C8 C17 1.501(13) . ?
C9 C10 1.350(14) . ?
C10 N2 1.357(15) . ?
C11 C12 1.345(14) . ?
C11 N3 1.350(14) . ?
C12 C13 1.376(12) . ?
C13 C14 1.350(13) . ?
C13 C18 1.496(12) . ?
C14 C15 1.368(14) . ?
C15 N3 1.327(13) . ?
C16 N6 1.328(11) . ?
C16 N4 1.333(12) . ?
C17 N5 1.321(12) . ?
C17 N4 1.337(12) . ?
C18 N6 1.317(11) . ?
C18 N5 1.351(11) . ?
C19 N1 1.475(12) . ?
C19 C20 1.492(16) . ?
C21 N2 1.436(17) . ?
C21 C22 1.478(9) . ?
C23 C24 1.473(9) . ?
C23 N3 1.494(17) . ?
Cu1 Cu5 2.6213(19) 4_566 ?
Cu1 I1 2.6455(15) . ?
Cu1 I4 2.6494(15) . ?
Cu1 I2 2.6607(15) . ?
Cu1 Cu2 2.6830(19) . ?
Cu1 I3 2.7026(15) . ?
Cu2 I5 2.5133(14) . ?
Cu2 I3 2.5381(14) . ?
Cu2 I4 2.5697(15) . ?
Cu3 I7 2.6205(15) . ?
Cu3 I6 2.6316(14) . ?
Cu3 I8 2.6708(15) . ?
Cu3 I5 2.6808(15) . ?
Cu3 Cu4 2.797(2) . ?
Cu4 I7 2.5944(15) . ?
Cu4 I6 2.6123(16) 3 ?
Cu4 I6 2.6667(16) . ?
Cu4 I3 2.8465(18) 3 ?
Cu4 Cu4 2.889(3) 3 ?
Cu5 I8 2.5062(16) . ?
Cu5 I1 2.5639(16) 4_665 ?
Cu5 I2 2.6139(15) 4_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.6(9) . . ?
C3 C2 C1 118.1(9) . . ?
C2 C3 C4 117.8(9) . . ?
C2 C3 C16 121.5(9) . . ?
C4 C3 C16 120.6(8) . . ?
C5 C4 C3 121.8(10) . . ?
C4 C5 N1 121.3(10) . . ?
N2 C6 C7 120.3(10) . . ?
C6 C7 C8 118.8(9) . . ?
C9 C8 C7 119.4(9) . . ?
C9 C8 C17 121.1(9) . . ?
C7 C8 C17 119.4(8) . . ?
C10 C9 C8 120.2(10) . . ?
C9 C10 N2 119.9(10) . . ?
C12 C11 N3 120.0(9) . . ?
C11 C12 C13 120.0(10) . . ?
C14 C13 C12 119.4(9) . . ?
C14 C13 C18 119.0(8) . . ?
C12 C13 C18 121.6(8) . . ?
C13 C14 C15 119.5(9) . . ?
N3 C15 C14 120.4(10) . . ?
N6 C16 N4 125.8(8) . . ?
N6 C16 C3 117.5(8) . . ?
N4 C16 C3 116.7(8) . . ?
N5 C17 N4 126.1(9) . . ?
N5 C17 C8 117.0(8) . . ?
N4 C17 C8 116.9(8) . . ?
N6 C18 N5 125.4(8) . . ?
N6 C18 C13 117.4(8) . . ?
N5 C18 C13 117.2(8) . . ?
N1 C19 C20 107.6(9) . . ?
N2 C21 C22 110.7(14) . . ?
C24 C23 N3 104.6(13) . . ?
Cu5 Cu1 I1 58.26(5) 4_566 . ?
Cu5 Cu1 I4 94.81(6) 4_566 . ?
I1 Cu1 I4 107.86(5) . . ?
Cu5 Cu1 I2 59.32(4) 4_566 . ?
I1 Cu1 I2 108.60(5) . . ?
I4 Cu1 I2 108.35(5) . . ?
Cu5 Cu1 Cu2 141.15(7) 4_566 . ?
I1 Cu1 Cu2 150.25(7) . . ?
I4 Cu1 Cu2 57.62(4) . . ?
I2 Cu1 Cu2 100.91(6) . . ?
Cu5 Cu1 I3 155.20(7) 4_566 . ?
I1 Cu1 I3 116.78(5) . . ?
I4 Cu1 I3 109.26(5) . . ?
I2 Cu1 I3 105.72(5) . . ?
Cu2 Cu1 I3 56.23(4) . . ?
I5 Cu2 I3 128.32(6) . . ?
I5 Cu2 I4 114.25(5) . . ?
I3 Cu2 I4 117.40(6) . . ?
I5 Cu2 Cu1 157.53(7) . . ?
I3 Cu2 Cu1 62.27(4) . . ?
I4 Cu2 Cu1 60.54(5) . . ?
I7 Cu3 I6 115.70(5) . . ?
I7 Cu3 I8 112.23(5) . . ?
I6 Cu3 I8 106.82(5) . . ?
I7 Cu3 I5 105.43(5) . . ?
I6 Cu3 I5 111.73(5) . . ?
I8 Cu3 I5 104.43(5) . . ?
I7 Cu3 Cu4 57.11(4) . . ?
I6 Cu3 Cu4 58.75(4) . . ?
I8 Cu3 Cu4 132.77(7) . . ?
I5 Cu3 Cu4 122.79(6) . . ?
I7 Cu4 I6 114.00(6) . 3 ?
I7 Cu4 I6 115.38(6) . . ?
I6 Cu4 I6 113.66(6) 3 . ?
I7 Cu4 Cu3 58.01(4) . . ?
I6 Cu4 Cu3 135.24(7) 3 . ?
I6 Cu4 Cu3 57.52(4) . . ?
I7 Cu4 I3 102.44(6) . 3 ?
I6 Cu4 I3 104.60(5) 3 3 ?
I6 Cu4 I3 104.97(5) . 3 ?
Cu3 Cu4 I3 120.16(6) . 3 ?
I7 Cu4 Cu4 139.76(10) . 3 ?
I6 Cu4 Cu4 57.73(5) 3 3 ?
I6 Cu4 Cu4 55.92(5) . 3 ?
Cu3 Cu4 Cu4 98.42(8) . 3 ?
I3 Cu4 Cu4 117.80(8) 3 3 ?
I8 Cu5 I1 125.77(6) . 4_665 ?
I8 Cu5 I2 121.51(6) . 4_665 ?
I1 Cu5 I2 112.65(6) 4_665 4_665 ?
I8 Cu5 Cu1 152.70(8) . 4_665 ?
I1 Cu5 Cu1 61.34(5) 4_665 4_665 ?
I2 Cu5 Cu1 61.09(5) 4_665 4_665 ?
Cu5 I1 Cu1 60.40(5) 4_566 . ?
Cu5 I2 Cu1 59.59(4) 4_566 . ?
Cu2 I3 Cu1 61.49(4) . . ?
Cu2 I3 Cu4 106.22(5) . 3 ?
Cu1 I3 Cu4 154.50(5) . 3 ?
Cu2 I4 Cu1 61.85(4) . . ?
Cu2 I5 Cu3 103.46(5) . . ?
Cu4 I6 Cu3 110.37(5) 3 . ?
Cu4 I6 Cu4 66.35(6) 3 . ?
Cu3 I6 Cu4 63.73(4) . . ?
Cu4 I7 Cu3 64.87(5) . . ?
Cu5 I8 Cu3 123.23(5) . . ?
C5 N1 C1 120.4(8) . . ?
C5 N1 C19 120.5(9) . . ?
C1 N1 C19 119.2(9) . . ?
C6 N2 C10 121.4(9) . . ?
C6 N2 C21 113.8(10) . . ?
C10 N2 C21 124.7(10) . . ?
C15 N3 C11 120.7(9) . . ?
C15 N3 C23 120.8(11) . . ?
C11 N3 C23 118.2(10) . . ?
C16 N4 C17 113.8(8) . . ?
C17 N5 C18 114.0(8) . . ?
C18 N6 C16 114.8(8) . . ?

_refine_diff_density_max         2.007
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.184

####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1581428'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Br8 Cu5 N6'
_chemical_formula_weight         1314.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.5959(10)
_cell_length_b                   14.1298(10)
_cell_length_c                   17.0928(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.016(6)
_cell_angle_gamma                90
_cell_volume                     3233.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      2.8200
_cell_measurement_theta_max      24.8740

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.700
_exptl_crystal_F_000             2456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    13.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_T_max  0.122
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11922
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5692
_reflns_number_gt                4084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5692
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.83585(7) 0.18201(7) 0.05318(5) 0.0485(3) Uani 1 1 d . . . . .
Br2 Br 0.54944(7) 0.13332(6) -0.00363(5) 0.0424(2) Uani 1 1 d . . . . .
Br3 Br 0.75548(7) -0.08733(6) 0.06360(5) 0.0474(3) Uani 1 1 d . . . . .
Br4 Br 0.69033(7) 0.10093(7) 0.23043(5) 0.0443(3) Uani 1 1 d . . . . .
Br5 Br 0.37589(8) 0.06629(8) 0.16097(5) 0.0529(3) Uani 1 1 d . . . . .
Br6 Br 0.49570(8) 0.28345(7) 0.29736(6) 0.0506(3) Uani 1 1 d . . . . .
Br7 Br 0.41130(7) 0.04387(8) 0.40234(6) 0.0538(3) Uani 1 1 d . . . . .
Br8 Br 0.20654(8) 0.26531(8) 0.31164(6) 0.0562(3) Uani 1 1 d . . . . .
C1 C 0.7665(7) 0.3448(6) 1.2334(4) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.758585 0.319741 1.282201 0.048 Uiso 1 1 calc R U . . .
C2 C 0.6852(6) 0.3538(6) 1.1738(4) 0.037(2) Uani 1 1 d . . . . .
H2 H 0.622232 0.335712 1.182550 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6968(6) 0.3891(5) 1.1019(4) 0.0299(18) Uani 1 1 d . . . . .
C4 C 0.7909(6) 0.4172(6) 1.0908(5) 0.037(2) Uani 1 1 d . . . . .
H4 H 0.800476 0.440711 1.041835 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8695(7) 0.4100(6) 1.1520(5) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.932258 0.431579 1.145648 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2422(7) 0.2880(7) 1.0933(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.233656 0.266740 1.143205 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3353(6) 0.3084(6) 1.0798(5) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.390169 0.300211 1.120059 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3483(6) 0.3408(5) 1.0073(4) 0.0282(17) Uani 1 1 d . . . . .
C9 C 0.2657(6) 0.3495(6) 0.9483(5) 0.038(2) Uani 1 1 d . . . . .
H9 H 0.272691 0.369662 0.897772 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1728(7) 0.3283(6) 0.9648(5) 0.042(2) Uani 1 1 d . . . . .
H10 H 0.116715 0.335371 0.925527 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4932(7) 0.4709(6) 0.6909(5) 0.045(2) Uani 1 1 d . . . . .
H11 H 0.439543 0.470329 0.648876 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4787(7) 0.4456(6) 0.7645(4) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.415503 0.427978 0.772935 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5583(6) 0.4462(6) 0.8269(4) 0.0312(18) Uani 1 1 d . . . . .
C14 C 0.6491(7) 0.4770(6) 0.8128(5) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.703037 0.479973 0.854487 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6612(7) 0.5036(6) 0.7379(5) 0.037(2) Uani 1 1 d . . . . .
H15 H 0.722562 0.526144 0.729070 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6101(6) 0.3924(5) 1.0356(4) 0.0269(17) Uani 1 1 d . . . . .
C17 C 0.4463(6) 0.3663(5) 0.9917(4) 0.0297(18) Uani 1 1 d . . . . .
C18 C 0.5463(6) 0.4169(5) 0.9074(4) 0.0286(17) Uani 1 1 d . . . . .
C19 C 0.9406(8) 0.3622(8) 1.2878(6) 0.063(3) Uani 1 1 d . . . . .
H19A H 0.986580 0.413438 1.286160 0.094 Uiso 1 1 calc R U . . .
H19B H 0.974074 0.303137 1.283060 0.094 Uiso 1 1 calc R U . . .
H19C H 0.916429 0.363675 1.337283 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0614(7) 0.2721(8) 1.0507(6) 0.064(3) Uani 1 1 d . . . . .
H20A H 0.019774 0.327339 1.045920 0.096 Uiso 1 1 calc R U . . .
H20B H 0.066749 0.246502 1.103334 0.096 Uiso 1 1 calc R U . . .
H20C H 0.032553 0.225542 1.012614 0.096 Uiso 1 1 calc R U . . .
C21 C 0.5980(8) 0.5232(7) 0.5982(5) 0.056(3) Uani 1 1 d . . . . .
H21A H 0.622277 0.587001 0.598620 0.085 Uiso 1 1 calc R U . . .
H21B H 0.535388 0.518602 0.562462 0.085 Uiso 1 1 calc R U . . .
H21C H 0.645568 0.481256 0.580923 0.085 Uiso 1 1 calc R U . . .
Cu1 Cu 0.70289(19) 0.18415(16) -0.05476(11) 0.0815(6) Uani 0.8 1 d . . P . .
Cu1A Cu 0.7664(6) 0.2291(7) -0.0703(4) 0.076(3) Uani 0.2 1 d . . P . .
Cu2 Cu 0.70884(11) 0.07295(9) 0.09410(7) 0.0591(4) Uani 1 1 d . . . . .
Cu3 Cu 0.52122(10) 0.14059(9) 0.22739(7) 0.0590(4) Uani 1 1 d . . . . .
Cu4 Cu 0.39185(12) 0.03387(12) 0.02533(8) 0.0783(5) Uani 1 1 d . . . . .
Cu5 Cu 0.36624(11) 0.18316(10) 0.33413(8) 0.0697(4) Uani 1 1 d . . . . .
N1 N 0.8563(5) 0.3717(5) 1.2218(4) 0.0380(17) Uani 1 1 d . . . . .
N2 N 0.1626(5) 0.2981(5) 1.0357(4) 0.0392(17) Uani 1 1 d . . . . .
N3 N 0.5842(6) 0.4969(5) 0.6776(4) 0.0397(18) Uani 1 1 d . . . . .
N4 N 0.5233(5) 0.3685(4) 1.0532(3) 0.0302(15) Uani 1 1 d . . . . .
N5 N 0.4560(5) 0.3909(5) 0.9168(4) 0.0325(16) Uani 1 1 d . . . . .
N6 N 0.6273(5) 0.4179(5) 0.9646(3) 0.0316(16) 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
Br1 Cu1A 2.257(7) . ?
Br1 Cu1 2.348(2) . ?
Br1 Cu2 2.5033(16) . ?
Br2 Cu1 2.503(3) . ?
Br2 Cu4 2.5413(19) 3_655 ?
Br2 Cu2 2.6373(16) . ?
Br2 Cu4 2.679(2) . ?
Br3 Cu4 2.4154(16) 3_655 ?
Br3 Cu2 2.4326(16) . ?
Br4 Cu3 2.3584(17) . ?
Br4 Cu2 2.4194(15) . ?
Br5 Cu3 2.3483(16) . ?
Br5 Cu4 2.4100(17) . ?
Br6 Cu3 2.4021(16) . ?
Br6 Cu5 2.4260(17) . ?
Br7 Cu5 2.3151(16) . ?
Br8 Cu1A 2.043(7) 4_566 ?
Br8 Cu1 2.401(2) 4_566 ?
Br8 Cu5 2.4330(18) . ?
C1 N1 1.326(11) . ?
C1 C2 1.373(11) . ?
C2 C3 1.362(11) . ?
C3 C4 1.383(12) . ?
C3 C16 1.487(10) . ?
C4 C5 1.363(11) . ?
C5 N1 1.350(11) . ?
C6 N2 1.339(10) . ?
C6 C7 1.356(12) . ?
C7 C8 1.362(11) . ?
C8 C9 1.378(10) . ?
C8 C17 1.450(11) . ?
C9 C10 1.374(12) . ?
C10 N2 1.315(10) . ?
C11 N3 1.347(12) . ?
C11 C12 1.355(12) . ?
C12 C13 1.380(10) . ?
C13 C14 1.369(12) . ?
C13 C18 1.473(11) . ?
C14 C15 1.372(11) . ?
C15 N3 1.338(10) . ?
C16 N4 1.311(10) . ?
C16 N6 1.325(9) . ?
C17 N4 1.349(9) . ?
C17 N5 1.355(9) . ?
C18 N5 1.317(10) . ?
C18 N6 1.340(9) . ?
C19 N1 1.468(10) . ?
C20 N2 1.488(11) . ?
C21 N3 1.451(10) . ?
Cu1 Cu1A 1.140(10) . ?
Cu1 Cu2 2.980(3) . ?
Cu1A Cu5 2.611(10) 4_665 ?
Cu2 Cu4 2.7106(19) 3_655 ?

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
Cu1A Br1 Cu1 28.6(2) . . ?
Cu1A Br1 Cu2 104.3(3) . . ?
Cu1 Br1 Cu2 75.71(8) . . ?
Cu1 Br2 Cu4 85.06(7) . 3_655 ?
Cu1 Br2 Cu2 70.79(6) . . ?
Cu4 Br2 Cu2 63.09(5) 3_655 . ?
Cu1 Br2 Cu4 163.08(7) . . ?
Cu4 Br2 Cu4 79.68(6) 3_655 . ?
Cu2 Br2 Cu4 107.98(5) . . ?
Cu4 Br3 Cu2 67.99(5) 3_655 . ?
Cu3 Br4 Cu2 106.37(6) . . ?
Cu3 Br5 Cu4 109.94(7) . . ?
Cu3 Br6 Cu5 79.18(6) . . ?
Cu1A Br8 Cu1 28.3(3) 4_566 4_566 ?
Cu1A Br8 Cu5 70.8(3) 4_566 . ?
Cu1 Br8 Cu5 99.04(8) 4_566 . ?
N1 C1 C2 120.4(8) . . ?
C3 C2 C1 119.9(8) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 C16 119.9(7) . . ?
C4 C3 C16 121.1(7) . . ?
C5 C4 C3 119.6(8) . . ?
N1 C5 C4 120.1(8) . . ?
N2 C6 C7 120.8(8) . . ?
C6 C7 C8 119.9(8) . . ?
C7 C8 C9 118.5(8) . . ?
C7 C8 C17 121.3(7) . . ?
C9 C8 C17 120.1(7) . . ?
C10 C9 C8 119.4(8) . . ?
N2 C10 C9 120.6(7) . . ?
N3 C11 C12 120.9(8) . . ?
C11 C12 C13 119.7(9) . . ?
C14 C13 C12 118.4(8) . . ?
C14 C13 C18 120.2(7) . . ?
C12 C13 C18 121.4(8) . . ?
C13 C14 C15 120.6(8) . . ?
N3 C15 C14 119.7(8) . . ?
N4 C16 N6 126.1(7) . . ?
N4 C16 C3 116.3(6) . . ?
N6 C16 C3 117.6(7) . . ?
N4 C17 N5 122.7(7) . . ?
N4 C17 C8 118.4(7) . . ?
N5 C17 C8 118.8(7) . . ?
N5 C18 N6 125.4(7) . . ?
N5 C18 C13 116.6(6) . . ?
N6 C18 C13 118.0(7) . . ?
Cu1A Cu1 Br1 71.3(4) . . ?
Cu1A Cu1 Br8 58.1(4) . 4_665 ?
Br1 Cu1 Br8 127.63(13) . 4_665 ?
Cu1A Cu1 Br2 162.2(5) . . ?
Br1 Cu1 Br2 107.25(9) . . ?
Br8 Cu1 Br2 125.00(10) 4_665 . ?
Cu1A Cu1 Cu2 125.7(4) . . ?
Br1 Cu1 Cu2 54.51(5) . . ?
Br8 Cu1 Cu2 165.22(10) 4_665 . ?
Br2 Cu1 Cu2 56.71(6) . . ?
Cu1 Cu1A Br8 93.6(5) . 4_665 ?
Cu1 Cu1A Br1 80.1(4) . . ?
Br8 Cu1A Br1 164.8(5) 4_665 . ?
Cu1 Cu1A Cu5 155.1(5) . 4_665 ?
Br8 Cu1A Cu5 61.6(2) 4_665 4_665 ?
Br1 Cu1A Cu5 123.1(4) . 4_665 ?
Br4 Cu2 Br3 115.67(6) . . ?
Br4 Cu2 Br1 111.15(6) . . ?
Br3 Cu2 Br1 107.16(6) . . ?
Br4 Cu2 Br2 110.22(6) . . ?
Br3 Cu2 Br2 112.43(5) . . ?
Br1 Cu2 Br2 98.90(5) . . ?
Br4 Cu2 Cu4 133.85(7) . 3_655 ?
Br3 Cu2 Cu4 55.71(5) . 3_655 ?
Br1 Cu2 Cu4 114.52(6) . 3_655 ?
Br2 Cu2 Cu4 56.72(5) . 3_655 ?
Br4 Cu2 Cu1 138.10(7) . . ?
Br3 Cu2 Cu1 106.10(6) . . ?
Br1 Cu2 Cu1 49.78(6) . . ?
Br2 Cu2 Cu1 52.50(6) . . ?
Cu4 Cu2 Cu1 73.46(7) 3_655 . ?
Br5 Cu3 Br4 129.76(7) . . ?
Br5 Cu3 Br6 115.73(7) . . ?
Br4 Cu3 Br6 114.42(6) . . ?
Br5 Cu4 Br3 110.02(7) . 3_655 ?
Br5 Cu4 Br2 113.59(7) . 3_655 ?
Br3 Cu4 Br2 116.49(6) 3_655 3_655 ?
Br5 Cu4 Br2 106.66(6) . . ?
Br3 Cu4 Br2 108.78(7) 3_655 . ?
Br2 Cu4 Br2 100.32(6) 3_655 . ?
Br5 Cu4 Cu2 135.41(9) . 3_655 ?
Br3 Cu4 Cu2 56.31(5) 3_655 3_655 ?
Br2 Cu4 Cu2 60.18(5) 3_655 3_655 ?
Br2 Cu4 Cu2 117.92(7) . 3_655 ?
Br7 Cu5 Br6 119.12(7) . . ?
Br7 Cu5 Br8 129.48(8) . . ?
Br6 Cu5 Br8 110.37(6) . . ?
Br7 Cu5 Cu1A 102.1(2) . 4_566 ?
Br6 Cu5 Cu1A 111.37(18) . 4_566 ?
Br8 Cu5 Cu1A 47.61(17) . 4_566 ?
C1 N1 C5 120.9(7) . . ?
C1 N1 C19 118.4(8) . . ?
C5 N1 C19 120.7(8) . . ?
C10 N2 C6 120.7(8) . . ?
C10 N2 C20 119.2(8) . . ?
C6 N2 C20 120.0(8) . . ?
C15 N3 C11 120.5(7) . . ?
C15 N3 C21 119.5(8) . . ?
C11 N3 C21 119.9(7) . . ?
C16 N4 C17 115.8(6) . . ?
C18 N5 C17 115.6(6) . . ?
C16 N6 C18 114.3(7) . . ?

_refine_diff_density_max         1.706
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.188

