#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:01:43 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516107.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4516107
loop_
_publ_author_name
'Wheaton, Amelia M.'
'Streep, Michaela E.'
'Ohlhaver, Christopher M.'
'Nicholas, Aaron D.'
'Barnes, Francis H.'
'Patterson, Howard H.'
'Pike, Robert D.'
_publ_section_title
;
 Alkyl Pyridinium Iodocuprate(I) Clusters: Structural Types and Charge
 Transfer Behavior.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              15281
_journal_page_last               15292
_journal_paper_doi               10.1021/acsomega.8b01986
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         '4(C11 H18 N) 2(Cu5 I7), C2 H3 N'
_chemical_formula_sum            'C46 H75 Cu10 I14 N5'
_chemical_formula_weight         3110.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 124.6180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.6214(15)
_cell_length_b                   10.7706(5)
_cell_length_c                   25.1921(12)
_cell_measurement_reflns_used    9776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.43
_cell_volume                     7507.5(6)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54220
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_min         1.472
_exptl_absorpt_coefficient_mu    8.562
_exptl_absorpt_correction_T_max  0.6869
_exptl_absorpt_correction_T_min  0.2172
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.752
_exptl_crystal_description       blade
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.333
_refine_diff_density_min         -1.385
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7777
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0342
_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)+(0.0597P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6550
_reflns_number_total             7777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b01986_si_002.cif
_cod_data_source_block           mo_RDP616_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516107
_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.
;
_shelx_estimated_absorpt_t_min   0.135
_shelx_estimated_absorpt_t_max   0.628
_shelxl_version_number           2014/5
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.27493(2) 0.33179(3) 0.35482(2) 0.01956(9) Uani 1 1 d . U . . .
I2 I 0.21600(2) 0.70806(3) 0.30129(2) 0.02260(10) Uani 1 1 d . U . . .
I3 I 0.32702(2) 0.57032(3) 0.27491(2) 0.02170(10) Uani 1 1 d . U . . .
I4 I 0.36008(2) 0.63246(4) 0.47276(2) 0.02836(11) Uani 1 1 d . U . . .
I5 I 0.32373(2) 0.96337(3) 0.34564(2) 0.02279(10) Uani 1 1 d . U . . .
I6 I 0.37200(2) 0.90128(4) 0.21230(2) 0.02621(10) Uani 1 1 d . U . . .
I7 I 0.45493(2) 0.77337(4) 0.41453(2) 0.03378(11) Uani 1 1 d . U . . .
Cu1 Cu 0.29517(3) 0.56951(7) 0.35092(3) 0.02452(17) Uani 1 1 d . U . . .
Cu2 Cu 0.27778(3) 0.76769(6) 0.27006(3) 0.02377(16) Uani 1 1 d . U . . .
Cu3 Cu 0.30339(3) 0.96774(6) 0.22675(3) 0.02219(16) Uani 1 1 d . U . . .
Cu4 Cu 0.37040(3) 0.75688(8) 0.39600(4) 0.0389(2) Uani 1 1 d . U . . .
Cu5 Cu 0.37568(3) 0.77352(7) 0.29895(4) 0.03078(18) Uani 1 1 d . U . . .
N1A N 0.2724(4) 0.8974(9) 0.5085(5) 0.029(2) Uani 0.507(8) 1 d . U P A 1
C1A C 0.2693(6) 0.9165(14) 0.4525(7) 0.034(3) Uani 0.507(8) 1 d . U P A 1
H1A H 0.2807 0.8560 0.4366 0.040 Uiso 0.507(8) 1 calc R U P A 1
C2A C 0.2475(14) 1.035(3) 0.4171(15) 0.034(4) Uani 0.507(8) 1 d . U P A 1
H2A H 0.2477 1.0564 0.3806 0.041 Uiso 0.507(8) 1 calc R U P A 1
C3A C 0.2280(8) 1.110(2) 0.4380(10) 0.034(4) Uani 0.507(8) 1 d . U P A 1
H3A H 0.2102 1.1800 0.4129 0.040 Uiso 0.507(8) 1 calc R U P A 1
C4A C 0.2327(19) 1.088(4) 0.4963(19) 0.036(8) Uani 0.507(8) 1 d . U P A 1
H4A H 0.2208 1.1458 0.5125 0.043 Uiso 0.507(8) 1 calc R U P A 1
C5A C 0.2543(6) 0.9837(14) 0.5282(8) 0.028(3) Uani 0.507(8) 1 d . U P A 1
H5A H 0.2572 0.9690 0.5674 0.034 Uiso 0.507(8) 1 calc R U P A 1
C6A C 0.2934(5) 0.7849(11) 0.5447(6) 0.029(3) Uani 0.507(8) 1 d . U P A 1
H6A H 0.2894 0.7177 0.5152 0.034 Uiso 0.507(8) 1 calc R U P A 1
H6B H 0.2763 0.7599 0.5645 0.034 Uiso 0.507(8) 1 calc R U P A 1
C7A C 0.3474(9) 0.802(3) 0.5977(15) 0.038(3) Uani 0.507(8) 1 d . U P A 1
H7A H 0.3649 0.8205 0.5777 0.045 Uiso 0.507(8) 1 calc R U P A 1
H7B H 0.3516 0.8739 0.6251 0.045 Uiso 0.507(8) 1 calc R U P A 1
C8A C 0.3688(6) 0.6871(14) 0.6394(6) 0.030(3) Uani 0.507(8) 1 d . U P A 1
H8A H 0.3496 0.6651 0.6567 0.036 Uiso 0.507(8) 1 calc R U P A 1
H8B H 0.3667 0.6169 0.6126 0.036 Uiso 0.507(8) 1 calc R U P A 1
C9A C 0.4204(6) 0.7060(16) 0.6943(8) 0.054(4) Uani 0.507(8) 1 d . U P A 1
H9A H 0.4397 0.7280 0.6772 0.065 Uiso 0.507(8) 1 calc R U P A 1
H9B H 0.4225 0.7758 0.7214 0.065 Uiso 0.507(8) 1 calc R U P A 1
C10A C 0.4406(8) 0.593(3) 0.7342(12) 0.078(8) Uani 0.507(8) 1 d . U P A 1
H10A H 0.4667 0.5773 0.7280 0.094 Uiso 0.507(8) 1 calc R U P A 1
H10B H 0.4574 0.6331 0.7771 0.094 Uiso 0.507(8) 1 calc R U P A 1
C11A C 0.4372(11) 0.467(2) 0.7539(14) 0.073(8) Uani 0.507(8) 1 d . U P A 1
H11A H 0.4204 0.4703 0.7753 0.110 Uiso 0.507(8) 1 calc R U P A 1
H11B H 0.4698 0.4336 0.7838 0.110 Uiso 0.507(8) 1 calc R U P A 1
H11C H 0.4193 0.4137 0.7157 0.110 Uiso 0.507(8) 1 calc R U P A 1
N1B N 0.2972(4) 0.9677(12) 0.5189(5) 0.033(3) Uani 0.493(8) 1 d . U P A 2
C1B C 0.2817(7) 0.9685(16) 0.4554(7) 0.037(3) Uani 0.493(8) 1 d . U P A 2
H1B H 0.3025 0.9339 0.4450 0.044 Uiso 0.493(8) 1 calc R U P A 2
C2B C 0.2418(14) 1.012(3) 0.4100(16) 0.034(4) Uani 0.493(8) 1 d . U P A 2
H2B H 0.2300 0.9963 0.3662 0.041 Uiso 0.493(8) 1 calc R U P A 2
C3B C 0.2149(9) 1.086(2) 0.4264(11) 0.034(4) Uani 0.493(8) 1 d . U P A 2
H3B H 0.1886 1.1353 0.3949 0.040 Uiso 0.493(8) 1 calc R U P A 2
C4B C 0.2280(19) 1.083(5) 0.489(2) 0.035(5) Uani 0.493(8) 1 d . U P A 2
H4B H 0.2080 1.1210 0.4994 0.042 Uiso 0.493(8) 1 calc R U P A 2
C5B C 0.2715(6) 1.0218(19) 0.5373(8) 0.041(4) Uani 0.493(8) 1 d . U P A 2
H5B H 0.2816 1.0202 0.5810 0.049 Uiso 0.493(8) 1 calc R U P A 2
C6B C 0.3449(5) 0.9089(14) 0.5686(6) 0.039(3) Uani 0.493(8) 1 d . U P A 2
H6C H 0.3634 0.8931 0.5497 0.046 Uiso 0.493(8) 1 calc R U P A 2
H6D H 0.3640 0.9658 0.6057 0.046 Uiso 0.493(8) 1 calc R U P A 2
C7B C 0.3366(9) 0.789(3) 0.5911(16) 0.038(3) Uani 0.493(8) 1 d . U P A 2
H7C H 0.3185 0.7303 0.5546 0.045 Uiso 0.493(8) 1 calc R U P A 2
H7D H 0.3179 0.8037 0.6098 0.045 Uiso 0.493(8) 1 calc R U P A 2
C8B C 0.3900(7) 0.733(2) 0.6457(8) 0.054(4) Uani 0.493(8) 1 d . U P A 2
H8C H 0.4075 0.7139 0.6257 0.064 Uiso 0.493(8) 1 calc R U P A 2
H8D H 0.4089 0.7966 0.6796 0.064 Uiso 0.493(8) 1 calc R U P A 2
C9B C 0.3859(7) 0.622(2) 0.6745(11) 0.080(6) Uani 0.493(8) 1 d . U P A 2
H9C H 0.3838 0.5498 0.6489 0.096 Uiso 0.493(8) 1 calc R U P A 2
H9D H 0.3554 0.6265 0.6718 0.096 Uiso 0.493(8) 1 calc R U P A 2
C10B C 0.4344(10) 0.599(3) 0.7562(11) 0.070(7) Uani 0.493(8) 1 d . U P A 2
H10C H 0.4636 0.6494 0.7717 0.084 Uiso 0.493(8) 1 calc R U P A 2
H10D H 0.4254 0.5964 0.7874 0.084 Uiso 0.493(8) 1 calc R U P A 2
C11B C 0.4329(9) 0.481(2) 0.7279(11) 0.047(5) Uani 0.493(8) 1 d . U P A 2
H11D H 0.4505 0.4184 0.7621 0.070 Uiso 0.493(8) 1 calc R U P A 2
H11E H 0.4480 0.4889 0.7043 0.070 Uiso 0.493(8) 1 calc R U P A 2
H11F H 0.3992 0.4543 0.6981 0.070 Uiso 0.493(8) 1 calc R U P A 2
N2 N 0.52924(17) -0.2082(5) 0.6131(2) 0.0254(11) Uani 1 1 d . U . . .
C12 C 0.5727(2) -0.1860(7) 0.6244(4) 0.0379(16) Uani 1 1 d . U . . .
H12 H 0.5874 -0.1071 0.6402 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5963(3) -0.2765(7) 0.6135(4) 0.0457(18) Uani 1 1 d . U . . .
H13 H 0.6273 -0.2610 0.6224 0.055 Uiso 1 1 calc R U . . .
C14 C 0.5741(3) -0.3899(7) 0.5894(3) 0.0418(16) Uani 1 1 d . U . . .
H14 H 0.5896 -0.4534 0.5813 0.050 Uiso 1 1 calc R U . . .
C15 C 0.5286(3) -0.4100(6) 0.5770(3) 0.0377(15) Uani 1 1 d . U . . .
H15 H 0.5128 -0.4875 0.5603 0.045 Uiso 1 1 calc R U . . .
C16 C 0.5070(2) -0.3176(6) 0.5890(3) 0.0326(14) Uani 1 1 d . U . . .
H16 H 0.4759 -0.3308 0.5801 0.039 Uiso 1 1 calc R U . . .
C17 C 0.5051(2) -0.1103(6) 0.6270(3) 0.0292(13) Uani 1 1 d . U . . .
H17A H 0.5288 -0.0446 0.6537 0.035 Uiso 1 1 calc R U . . .
H17B H 0.4938 -0.1471 0.6522 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4623(2) -0.0522(7) 0.5659(3) 0.0379(16) Uani 1 1 d . U . . .
H18A H 0.4349 -0.1115 0.5444 0.046 Uiso 1 1 calc R U . B 1
H18B H 0.4713 -0.0328 0.5356 0.046 Uiso 1 1 calc R U . B 1
C19A C 0.4465(10) 0.071(2) 0.5836(13) 0.030(4) Uani 0.46(2) 1 d . U P C 1
H19A H 0.4654 0.1430 0.5853 0.036 Uiso 0.46(2) 1 calc R U P C 1
H19B H 0.4505 0.0625 0.6254 0.036 Uiso 0.46(2) 1 calc R U P C 1
C20A C 0.3893(7) 0.0832(18) 0.5237(7) 0.033(4) Uani 0.46(2) 1 d . U P C 1
H20A H 0.3866 0.1055 0.4836 0.040 Uiso 0.46(2) 1 calc R U P C 1
H20B H 0.3728 0.0027 0.5167 0.040 Uiso 0.46(2) 1 calc R U P C 1
C21A C 0.3652(8) 0.183(2) 0.5396(8) 0.043(5) Uani 0.46(2) 1 d . U P C 1
H21A H 0.3327 0.2003 0.5002 0.052 Uiso 0.46(2) 1 calc R U P C 1
H21B H 0.3608 0.1499 0.5725 0.052 Uiso 0.46(2) 1 calc R U P C 1
C22A C 0.3900(12) 0.294(2) 0.5620(14) 0.067(7) Uani 0.46(2) 1 d . U P C 1
H22A H 0.4182 0.2839 0.6064 0.100 Uiso 0.46(2) 1 calc R U P C 1
H22B H 0.3687 0.3582 0.5607 0.100 Uiso 0.46(2) 1 calc R U P C 1
H22C H 0.4007 0.3201 0.5346 0.100 Uiso 0.46(2) 1 calc R U P C 1
C19B C 0.4375(7) 0.0381(18) 0.5850(10) 0.032(4) Uani 0.54(2) 1 d . U P C 2
H19C H 0.4617 0.0799 0.6261 0.038 Uiso 0.54(2) 1 calc R U P C 2
H19D H 0.4144 -0.0067 0.5906 0.038 Uiso 0.54(2) 1 calc R U P C 2
C20B C 0.4075(5) 0.1453(17) 0.5239(6) 0.041(4) Uani 0.54(2) 1 d . U P C 2
H20C H 0.4296 0.1776 0.5131 0.049 Uiso 0.54(2) 1 calc R U P C 2
H20D H 0.3799 0.1047 0.4850 0.049 Uiso 0.54(2) 1 calc R U P C 2
C21B C 0.3886(10) 0.255(3) 0.5443(10) 0.075(7) Uani 0.54(2) 1 d . U P C 2
H21C H 0.3614 0.2951 0.5046 0.090 Uiso 0.54(2) 1 calc R U P C 2
H21D H 0.3754 0.2206 0.5677 0.090 Uiso 0.54(2) 1 calc R U P C 2
C22B C 0.4217(10) 0.348(2) 0.5827(9) 0.081(7) Uani 0.54(2) 1 d . U P C 2
H22D H 0.4419 0.3190 0.6275 0.122 Uiso 0.54(2) 1 calc R U P C 2
H22E H 0.4044 0.4231 0.5801 0.122 Uiso 0.54(2) 1 calc R U P C 2
H22F H 0.4422 0.3656 0.5674 0.122 Uiso 0.54(2) 1 calc R U P C 2
N3 N 0.5000 -0.0584(10) 0.7500 0.069(3) Uani 1 2 d S TU P . .
C23 C 0.5000 0.1787(11) 0.7500 0.062(3) Uani 1 2 d S TU P . .
H23A H 0.4854 0.2091 0.7059 0.093 Uiso 0.5 1 d R U P . .
H23B H 0.5333 0.2091 0.7779 0.093 Uiso 0.5 1 d R U P . .
H23C H 0.4813 0.2091 0.7662 0.093 Uiso 0.5 1 d R U P . .
C24 C 0.5000 0.0468(11) 0.7500 0.043(2) Uani 1 2 d S TU P . .
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'
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
Cu1 I1 Cu3 66.81(2) . 4_545
Cu1 I1 Cu2 102.51(2) . 4_545
Cu3 I1 Cu2 62.18(2) 4_545 4_545
Cu1 I2 Cu3 66.98(2) . 4_545
Cu1 I2 Cu2 62.49(2) . .
Cu3 I2 Cu2 105.57(2) 4_545 .
Cu5 I3 Cu2 68.20(3) . .
Cu5 I3 Cu1 106.99(3) . .
Cu2 I3 Cu1 62.76(2) . .
Cu4 I4 Cu1 68.36(3) . .
Cu4 I5 Cu2 67.45(3) . .
Cu4 I5 Cu3 105.18(3) . .
Cu2 I5 Cu3 62.44(2) . .
Cu5 I6 Cu3 69.18(3) . .
Cu5 I7 Cu4 58.74(3) . .
I4 Cu1 I2 110.23(3) . .
I4 Cu1 I1 105.21(3) . .
I2 Cu1 I1 110.34(3) . .
I4 Cu1 I3 115.29(3) . .
I2 Cu1 I3 111.23(3) . .
I1 Cu1 I3 104.13(3) . .
I4 Cu1 Cu2 110.17(3) . .
I2 Cu1 Cu2 59.11(2) . .
I1 Cu1 Cu2 144.55(3) . .
I3 Cu1 Cu2 58.30(2) . .
I4 Cu1 Cu4 53.89(2) . .
I2 Cu1 Cu4 102.10(3) . .
I1 Cu1 Cu4 146.50(4) . .
I3 Cu1 Cu4 70.41(2) . .
Cu2 Cu1 Cu4 61.81(3) . .
I4 Cu1 Cu3 137.80(3) . 4_545
I2 Cu1 Cu3 56.53(2) . 4_545
I1 Cu1 Cu3 56.74(2) . 4_545
I3 Cu1 Cu3 106.46(3) . 4_545
Cu2 Cu1 Cu3 96.35(3) . 4_545
Cu4 Cu1 Cu3 156.62(4) . 4_545
I3 Cu2 I5 120.46(3) . .
I3 Cu2 I1 103.86(2) . 4
I5 Cu2 I1 111.29(3) . 4
I3 Cu2 I2 111.17(3) . .
I5 Cu2 I2 102.17(2) . .
I1 Cu2 I2 107.46(3) 4 .
I3 Cu2 Cu3 108.45(3) . .
I5 Cu2 Cu3 58.79(2) . .
I1 Cu2 Cu3 58.82(2) 4 .
I2 Cu2 Cu3 140.24(3) . .
I3 Cu2 Cu1 58.94(2) . .
I5 Cu2 Cu1 106.80(3) . .
I1 Cu2 Cu1 141.57(3) 4 .
I2 Cu2 Cu1 58.40(2) . .
Cu3 Cu2 Cu1 155.05(4) . .
I3 Cu2 Cu4 70.50(3) . .
I5 Cu2 Cu4 55.17(2) . .
I1 Cu2 Cu4 150.51(3) 4 .
I2 Cu2 Cu4 101.36(3) . .
Cu3 Cu2 Cu4 94.63(3) . .
Cu1 Cu2 Cu4 61.47(3) . .
I3 Cu2 Cu5 54.86(2) . .
I5 Cu2 Cu5 72.14(3) . .
I1 Cu2 Cu5 100.70(3) 4 .
I2 Cu2 Cu5 151.23(3) . .
Cu3 Cu2 Cu5 61.65(3) . .
Cu1 Cu2 Cu5 95.47(3) . .
Cu4 Cu2 Cu5 51.68(2) . .
I6 Cu3 I2 109.23(3) . 4
I6 Cu3 I5 117.71(3) . .
I2 Cu3 I5 100.54(2) 4 .
I6 Cu3 I1 107.62(3) . 4
I2 Cu3 I1 110.03(3) 4 4
I5 Cu3 I1 111.45(3) . 4
I6 Cu3 Cu2 109.68(3) . .
I2 Cu3 Cu2 141.04(3) 4 .
I5 Cu3 Cu2 58.78(2) . .
I1 Cu3 Cu2 59.01(2) 4 .
I6 Cu3 Cu5 53.68(2) . .
I2 Cu3 Cu5 148.27(3) 4 .
I5 Cu3 Cu5 72.36(2) . .
I1 Cu3 Cu5 101.17(3) 4 .
Cu2 Cu3 Cu5 62.14(3) . .
I6 Cu3 Cu1 139.01(3) . 4
I2 Cu3 Cu1 56.49(2) 4 4
I5 Cu3 Cu1 103.12(3) . 4
I1 Cu3 Cu1 56.45(2) 4 4
Cu2 Cu3 Cu1 93.86(3) . 4
Cu5 Cu3 Cu1 154.69(3) . 4
I4 Cu4 Cu5 151.79(4) . .
I4 Cu4 I5 121.25(3) . .
Cu5 Cu4 I5 79.85(3) . .
I4 Cu4 I7 120.44(4) . .
Cu5 Cu4 I7 60.42(3) . .
I5 Cu4 I7 108.84(3) . .
I4 Cu4 Cu1 57.75(2) . .
Cu5 Cu4 Cu1 101.08(4) . .
I5 Cu4 Cu1 104.64(4) . .
I7 Cu4 Cu1 137.06(4) . .
I4 Cu4 Cu2 109.02(4) . .
Cu5 Cu4 Cu2 64.49(3) . .
I5 Cu4 Cu2 57.38(2) . .
I7 Cu4 Cu2 124.84(3) . .
Cu1 Cu4 Cu2 56.72(3) . .
I6 Cu5 Cu4 150.43(4) . .
I6 Cu5 I3 123.00(3) . .
Cu4 Cu5 I3 77.67(3) . .
I6 Cu5 I7 118.98(3) . .
Cu4 Cu5 I7 60.84(3) . .
I3 Cu5 I7 111.75(3) . .
I6 Cu5 Cu3 57.14(2) . .
Cu4 Cu5 Cu3 99.21(4) . .
I3 Cu5 Cu3 105.51(3) . .
I7 Cu5 Cu3 131.08(3) . .
I6 Cu5 Cu2 107.44(3) . .
Cu4 Cu5 Cu2 63.83(3) . .
I3 Cu5 Cu2 56.94(2) . .
I7 Cu5 Cu2 124.61(3) . .
Cu3 Cu5 Cu2 56.21(2) . .
C5A N1A C1A 119.2(12) . .
C5A N1A C6A 120.5(10) . .
C1A N1A C6A 120.2(11) . .
N1A C1A C2A 118.0(18) . .
N1A C1A H1A 121.0 . .
C2A C1A H1A 121.0 . .
C3A C2A C1A 118(3) . .
C3A C2A H2A 121.0 . .
C1A C2A H2A 121.0 . .
C2A C3A C4A 122(3) . .
C2A C3A H3A 119.1 . .
C4A C3A H3A 119.1 . .
C5A C4A C3A 118(3) . .
C5A C4A H4A 120.9 . .
C3A C4A H4A 120.9 . .
C4A C5A N1A 124(2) . .
C4A C5A H5A 117.9 . .
N1A C5A H5A 117.9 . .
N1A C6A C7A 111.2(15) . .
N1A C6A H6A 109.4 . .
C7A C6A H6A 109.4 . .
N1A C6A H6B 109.4 . .
C7A C6A H6B 109.4 . .
H6A C6A H6B 108.0 . .
C8A C7A C6A 111.4(18) . .
C8A C7A H7A 109.3 . .
C6A C7A H7A 109.3 . .
C8A C7A H7B 109.3 . .
C6A C7A H7B 109.3 . .
H7A C7A H7B 108.0 . .
C9A C8A C7A 111.9(15) . .
C9A C8A H8A 109.2 . .
C7A C8A H8A 109.2 . .
C9A C8A H8B 109.2 . .
C7A C8A H8B 109.2 . .
H8A C8A H8B 107.9 . .
C10A C9A C8A 111.1(16) . .
C10A C9A H9A 109.4 . .
C8A C9A H9A 109.4 . .
C10A C9A H9B 109.4 . .
C8A C9A H9B 109.4 . .
H9A C9A H9B 108.0 . .
C11A C10A C9A 154(2) . .
C11A C10A H10A 98.0 . .
C9A C10A H10A 98.0 . .
C11A C10A H10B 98.0 . .
C9A C10A H10B 98.0 . .
H10A C10A H10B 103.7 . .
C10A C11A H11A 109.5 . .
C10A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C10A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C5B N1B C1B 120.9(14) . .
C5B N1B C6B 119.6(12) . .
C1B N1B C6B 119.5(12) . .
C2B C1B N1B 124(2) . .
C2B C1B H1B 117.8 . .
N1B C1B H1B 117.8 . .
C1B C2B C3B 118(3) . .
C1B C2B H2B 121.1 . .
C3B C2B H2B 121.1 . .
C4B C3B C2B 118(3) . .
C4B C3B H3B 120.8 . .
C2B C3B H3B 120.8 . .
C3B C4B C5B 120(3) . .
C3B C4B H4B 119.9 . .
C5B C4B H4B 119.9 . .
N1B C5B C4B 117(2) . .
N1B C5B H5B 121.5 . .
C4B C5B H5B 121.5 . .
C7B C6B N1B 109.8(14) . .
C7B C6B H6C 109.7 . .
N1B C6B H6C 109.7 . .
C7B C6B H6D 109.7 . .
N1B C6B H6D 109.7 . .
H6C C6B H6D 108.2 . .
C6B C7B C8B 106.5(17) . .
C6B C7B H7C 110.4 . .
C8B C7B H7C 110.4 . .
C6B C7B H7D 110.4 . .
C8B C7B H7D 110.4 . .
H7C C7B H7D 108.6 . .
C9B C8B C7B 110.8(19) . .
C9B C8B H8C 109.5 . .
C7B C8B H8C 109.5 . .
C9B C8B H8D 109.5 . .
C7B C8B H8D 109.5 . .
H8C C8B H8D 108.1 . .
C8B C9B C10B 115(2) . .
C8B C9B H9C 108.6 . .
C10B C9B H9C 108.6 . .
C8B C9B H9D 108.6 . .
C10B C9B H9D 108.6 . .
H9C C9B H9D 107.6 . .
C11B C10B C9B 78.7(17) . .
C11B C10B H10C 115.5 . .
C9B C10B H10C 115.5 . .
C11B C10B H10D 115.5 . .
C9B C10B H10D 115.5 . .
H10C C10B H10D 112.5 . .
C10B C11B H11D 109.5 . .
C10B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C10B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C16 N2 C12 120.7(6) . .
C16 N2 C17 119.4(5) . .
C12 N2 C17 119.9(5) . .
N2 C12 C13 120.8(7) . .
N2 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.1(7) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C13 C14 C15 119.1(6) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C16 C15 C14 119.5(7) . .
C16 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
N2 C16 C15 120.8(7) . .
N2 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
N2 C17 C18 112.4(5) . .
N2 C17 H17A 109.1 . .
C18 C17 H17A 109.1 . .
N2 C17 H17B 109.1 . .
C18 C17 H17B 109.1 . .
H17A C17 H17B 107.9 . .
C17 C18 C19B 108.3(9) . .
C17 C18 C19A 109.5(11) . .
C17 C18 H18A 109.8 . .
C19A C18 H18A 109.8 . .
C17 C18 H18B 109.8 . .
C19A C18 H18B 109.8 . .
H18A C18 H18B 108.2 . .
C18 C19A C20A 102.4(18) . .
C18 C19A H19A 111.3 . .
C20A C19A H19A 111.3 . .
C18 C19A H19B 111.3 . .
C20A C19A H19B 111.3 . .
H19A C19A H19B 109.2 . .
C21A C20A C19A 109.6(15) . .
C21A C20A H20A 109.8 . .
C19A C20A H20A 109.8 . .
C21A C20A H20B 109.8 . .
C19A C20A H20B 109.8 . .
H20A C20A H20B 108.2 . .
C22A C21A C20A 115.5(19) . .
C22A C21A H21A 108.4 . .
C20A C21A H21A 108.4 . .
C22A C21A H21B 108.4 . .
C20A C21A H21B 108.4 . .
H21A C21A H21B 107.5 . .
C21A C22A H22A 109.5 . .
C21A C22A H22B 109.5 . .
H22A C22A H22B 109.5 . .
C21A C22A H22C 109.5 . .
H22A C22A H22C 109.5 . .
H22B C22A H22C 109.5 . .
C18 C19B C20B 107.1(15) . .
C18 C19B H19C 110.3 . .
C20B C19B H19C 110.3 . .
C18 C19B H19D 110.3 . .
C20B C19B H19D 110.3 . .
H19C C19B H19D 108.6 . .
C21B C20B C19B 111.0(14) . .
C21B C20B H20C 109.4 . .
C19B C20B H20C 109.4 . .
C21B C20B H20D 109.4 . .
C19B C20B H20D 109.4 . .
H20C C20B H20D 108.0 . .
C22B C21B C20B 117(2) . .
C22B C21B H21C 108.1 . .
C20B C21B H21C 108.1 . .
C22B C21B H21D 108.1 . .
C20B C21B H21D 108.1 . .
H21C C21B H21D 107.3 . .
C21B C22B H22D 109.5 . .
C21B C22B H22E 109.5 . .
H22D C22B H22E 109.5 . .
C21B C22B H22F 109.5 . .
H22D C22B H22F 109.5 . .
H22E C22B H22F 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C24 C23 180.000(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.6654(8) .
I1 Cu3 2.6744(8) 4_545
I1 Cu2 2.6796(8) 4_545
I2 Cu1 2.6635(8) .
I2 Cu3 2.6647(8) 4_545
I2 Cu2 2.6835(8) .
I3 Cu5 2.5900(8) .
I3 Cu2 2.6542(8) .
I3 Cu1 2.6724(8) .
I4 Cu4 2.5333(8) .
I4 Cu1 2.6519(8) .
I5 Cu4 2.5992(9) .
I5 Cu2 2.6667(8) .
I5 Cu3 2.6670(8) .
I6 Cu5 2.5232(8) .
I6 Cu3 2.6306(8) .
I7 Cu5 2.6006(9) .
I7 Cu4 2.6115(10) .
Cu1 Cu2 2.7737(10) .
Cu1 Cu4 2.9147(12) .
Cu1 Cu3 2.9400(11) 4_545
Cu2 I1 2.6796(8) 4
Cu2 Cu3 2.7645(10) .
Cu2 Cu4 2.9242(12) .
Cu2 Cu5 2.9406(11) .
Cu3 I2 2.6647(8) 4
Cu3 I1 2.6744(8) 4
Cu3 Cu5 2.9273(11) .
Cu3 Cu1 2.9399(11) 4
Cu4 Cu5 2.5563(11) .
N1A C5A 1.353(17) .
N1A C1A 1.369(16) .
N1A C6A 1.437(15) .
C1A C2A 1.49(4) .
C1A H1A 0.9500 .
C2A C3A 1.32(3) .
C2A H2A 0.9500 .
C3A C4A 1.40(4) .
C3A H3A 0.9500 .
C4A C5A 1.33(5) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C6A C7A 1.53(3) .
C6A H6A 0.9900 .
C6A H6B 0.9900 .
C7A C8A 1.52(3) .
C7A H7A 0.9900 .
C7A H7B 0.9900 .
C8A C9A 1.50(2) .
C8A H8A 0.9900 .
C8A H8B 0.9900 .
C9A C10A 1.48(3) .
C9A H9A 0.9900 .
C9A H9B 0.9900 .
C10A C11A 1.47(3) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
N1B C5B 1.33(2) .
N1B C1B 1.373(18) .
N1B C6B 1.503(18) .
C1B C2B 1.26(4) .
C1B H1B 0.9500 .
C2B C3B 1.43(4) .
C2B H2B 0.9500 .
C3B C4B 1.37(4) .
C3B H3B 0.9500 .
C4B C5B 1.43(5) .
C4B H4B 0.9500 .
C5B H5B 0.9500 .
C6B C7B 1.50(3) .
C6B H6C 0.9900 .
C6B H6D 0.9900 .
C7B C8B 1.63(3) .
C7B H7C 0.9900 .
C7B H7D 0.9900 .
C8B C9B 1.44(3) .
C8B H8C 0.9900 .
C8B H8D 0.9900 .
C9B C10B 1.77(3) .
C9B H9C 0.9900 .
C9B H9D 0.9900 .
C10B C11B 1.44(4) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
N2 C16 1.341(8) .
N2 C12 1.342(8) .
N2 C17 1.490(7) .
C12 C13 1.379(9) .
C12 H12 0.9500 .
C13 C14 1.379(11) .
C13 H13 0.9500 .
C14 C15 1.393(11) .
C14 H14 0.9500 .
C15 C16 1.363(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C18 1.522(9) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19B 1.53(2) .
C18 C19A 1.58(2) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19A C20A 1.64(3) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C21A 1.531(19) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C21A C22A 1.38(3) .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C22A H22A 0.9800 .
C22A H22B 0.9800 .
C22A H22C 0.9800 .
C19B C20B 1.72(3) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C21B 1.56(2) .
C20B H20C 0.9900 .
C20B H20D 0.9900 .
C21B C22B 1.39(3) .
C21B H21C 0.9900 .
C21B H21D 0.9900 .
C22B H22D 0.9800 .
C22B H22E 0.9800 .
C22B H22F 0.9800 .
N3 C24 1.132(14) .
C23 C24 1.422(16) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1A H1A I2 0.95 3.24 3.873(15) 126.2 .
C1A H1A I4 0.95 3.32 4.143(16) 146.7 .
C2A H2A I3 0.95 3.24 4.01(3) 138.9 4
C2A H2A I5 0.95 3.30 3.95(4) 128.0 .
C4A H4A I1 0.95 3.27 4.00(4) 134.6 7_566
C6A H6A I4 0.99 3.24 3.951(12) 129.9 .
C6A H6B I2 0.99 3.26 4.070(11) 140.2 7_566
C7A H7A I4 0.99 3.26 3.87(4) 121.3 .
C7A H7B I6 0.99 3.07 4.06(4) 175.9 6_576
C1B H1B I5 0.95 2.99 3.753(15) 138.8 .
C2B H2B I3 0.95 3.03 3.90(3) 151.9 4
C5B H5B I6 0.95 3.08 3.823(17) 136.5 6_576
C6B H6D I6 0.99 2.92 3.791(13) 147.6 6_576
C7B H7C I4 0.99 3.25 3.88(4) 122.4 .
C7B H7D I2 0.99 3.04 3.99(4) 161.9 7_566
C12 H12 I5 0.95 3.20 3.932(7) 135.4 5_666
C13 H13 I1 0.95 3.09 3.976(7) 155.4 5_656
C15 H15 I7 0.95 3.21 3.941(7) 135.6 5_656
C16 H16 I4 0.95 3.27 4.104(7) 148.2 1_545
C17 H17B N3 0.99 2.54 3.247(6) 128.5 .
C23 H23B I6 0.98 3.27 3.940(3) 126.8 5_666
C23 H23C I6 0.98 3.33 3.940(3) 122.2 6_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5A N1A C1A C2A 2(3)
C6A N1A C1A C2A -180(2)
N1A C1A C2A C3A -7(4)
C1A C2A C3A C4A 8(5)
C2A C3A C4A C5A -5(6)
C3A C4A C5A N1A 1(6)
C1A N1A C5A C4A 1(4)
C6A N1A C5A C4A -177(3)
C5A N1A C6A C7A -88(2)
C1A N1A C6A C7A 94(2)
N1A C6A C7A C8A 175.4(18)
C6A C7A C8A C9A -175.8(19)
C7A C8A C9A C10A -180(2)
C8A C9A C10A C11A -8(7)
C5B N1B C1B C2B -5(3)
C6B N1B C1B C2B 178(2)
N1B C1B C2B C3B 12(4)
C1B C2B C3B C4B -14(5)
C2B C3B C4B C5B 9(6)
C1B N1B C5B C4B -1(4)
C6B N1B C5B C4B 176(3)
C3B C4B C5B N1B -1(6)
C5B N1B C6B C7B 74(2)
C1B N1B C6B C7B -108(2)
N1B C6B C7B C8B -178.8(17)
C6B C7B C8B C9B 175(2)
C7B C8B C9B C10B -149(2)
C8B C9B C10B C11B -128(2)
C16 N2 C12 C13 -2.1(10)
C17 N2 C12 C13 178.3(6)
N2 C12 C13 C14 1.3(11)
C12 C13 C14 C15 -0.2(11)
C13 C14 C15 C16 -0.1(10)
C12 N2 C16 C15 1.7(10)
C17 N2 C16 C15 -178.6(6)
C14 C15 C16 N2 -0.7(10)
C16 N2 C17 C18 -72.1(8)
C12 N2 C17 C18 107.5(7)
N2 C17 C18 C19B 175.1(10)
N2 C17 C18 C19A -166.3(10)
C17 C18 C19A C20A -154.7(11)
C18 C19A C20A C21A 168.7(13)
C19A C20A C21A C22A 48(2)
C17 C18 C19B C20B 155.6(11)
C18 C19B C20B C21B -169.9(16)
C19B C20B C21B C22B 81(2)
