#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:01:43 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516112.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_4516112
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         '2(C10 H16 N O), Cu5 I7, C H1.5 N0.5'
_chemical_formula_sum            'C21 H33.5 Cu5 I7 N2.5 O2'
_chemical_formula_weight         1559.00
_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   geom
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 129.1920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.7069(9)
_cell_length_b                   10.6697(3)
_cell_length_c                   24.9824(6)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.51
_cell_measurement_theta_min      3.55
_cell_volume                     7583.2(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'ω and ψ'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38249
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.999
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    48.022
_exptl_absorpt_correction_T_max  0.2828
_exptl_absorpt_correction_T_min  0.0102
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.731
_exptl_crystal_description       needle
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.394
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0356
_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)+(0.0359P)²+73.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             6646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b01986_si_002.cif
_cod_data_source_block           cu_RDP671_0m_a
_cod_original_cell_volume        7583.2(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C21 H33.50 Cu5 I7 N2.50 O2'
_cod_database_code               4516112
_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.
;
_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
I6A I 0.42346(9) 0.5957(6) 0.30067(16) 0.0372(5) Uani 0.86(2) 1 d . U P A 1
I6B I 0.4199(3) 0.646(4) 0.2939(4) 0.032(4) Uani 0.14(2) 1 d . U P A 2
I1 I 0.31117(2) 1.22125(4) 0.36806(2) 0.02747(11) Uani 1 1 d . U . . .
I2 I 0.16717(2) 1.33507(4) 0.18488(2) 0.03212(12) Uani 1 1 d . U . . .
I3 I 0.20481(2) 0.95932(4) 0.27642(2) 0.02624(11) Uani 1 1 d . U . . .
I4 I 0.24879(2) 1.09654(4) 0.16099(2) 0.02757(11) Uani 1 1 d . U . . .
I5 I 0.29411(2) 0.78972(4) 0.10819(2) 0.03407(12) Uani 1 1 d . U . . .
I7 I 0.40207(2) 0.52764(4) 0.45785(2) 0.03153(12) Uani 1 1 d . U . . .
Cu1 Cu 0.31639(3) 1.46059(9) 0.34817(5) 0.0295(2) Uani 1 1 d . U . . .
Cu2 Cu 0.23259(4) 1.15708(10) 0.24670(5) 0.0309(2) Uani 1 1 d . U . . .
Cu3 Cu 0.26534(4) 0.85263(10) 0.17760(5) 0.0304(2) Uani 1 1 d . U . . .
Cu4 Cu 0.33405(4) 0.67560(13) 0.22095(6) 0.0460(3) Uani 1 1 d . U . . .
Cu5 Cu 0.37285(4) 0.60491(13) 0.34110(6) 0.0466(3) Uani 1 1 d . U . . .
O1 O 0.3239(2) 0.8788(5) 0.4939(3) 0.0531(15) Uani 1 1 d . U . . .
C1A C 0.3246(18) 0.666(4) 0.512(3) 0.022(7) Uani 0.40(6) 1 d . U P B 1
H1A H 0.3352 0.6567 0.4857 0.026 Uiso 0.40(6) 1 calc R U P B 1
N1A N 0.3207(12) 0.564(3) 0.5392(16) 0.025(5) Uani 0.40(6) 1 d . U P B 1
C2A C 0.3139(18) 0.785(4) 0.520(2) 0.030(6) Uani 0.40(6) 1 d . U P B 1
C3A C 0.2960(14) 0.802(3) 0.5538(18) 0.038(7) Uani 0.40(6) 1 d . U P B 1
H3A H 0.2869 0.8820 0.5585 0.045 Uiso 0.40(6) 1 calc R U P B 1
C4A C 0.2919(19) 0.693(3) 0.581(2) 0.050(9) Uani 0.40(6) 1 d . U P B 1
H4A H 0.2807 0.7008 0.6065 0.060 Uiso 0.40(6) 1 calc R U P B 1
C5A C 0.3037(18) 0.573(3) 0.573(2) 0.043(8) Uani 0.40(6) 1 d . U P B 1
H5A H 0.2996 0.5006 0.5910 0.051 Uiso 0.40(6) 1 calc R U P B 1
C1B C 0.3363(13) 0.673(3) 0.524(2) 0.030(6) Uani 0.60(6) 1 d . U P B 2
H1B H 0.3444 0.6614 0.4949 0.036 Uiso 0.60(6) 1 calc R U P B 2
N1B N 0.3345(10) 0.5756(19) 0.5553(14) 0.035(4) Uani 0.60(6) 1 d . U P B 2
C2B C 0.3264(14) 0.791(3) 0.5338(19) 0.045(8) Uani 0.60(6) 1 d . U P B 2
C3B C 0.3178(15) 0.807(2) 0.5799(18) 0.056(7) Uani 0.60(6) 1 d . U P B 2
H3B H 0.3117 0.8886 0.5884 0.068 Uiso 0.60(6) 1 calc R U P B 2
C4B C 0.3181(15) 0.7061(17) 0.6126(18) 0.057(7) Uani 0.60(6) 1 d . U P B 2
H4B H 0.3124 0.7167 0.6445 0.069 Uiso 0.60(6) 1 calc R U P B 2
C5B C 0.3264(12) 0.5901(17) 0.6010(15) 0.044(5) Uani 0.60(6) 1 d . U P B 2
H5B H 0.3266 0.5196 0.6244 0.053 Uiso 0.60(6) 1 calc R U P B 2
C6 C 0.3083(5) 1.0022(9) 0.4937(6) 0.072(3) Uani 1 1 d . U . . .
H6A H 0.3085 1.0560 0.4620 0.108 Uiso 1 1 calc R U . . .
H6AB H 0.3294 1.0374 0.5404 0.108 Uiso 1 1 calc R U . . .
H6AC H 0.2763 0.9976 0.4785 0.108 Uiso 1 1 calc R U . . .
C7 C 0.3402(3) 0.4445(7) 0.5381(4) 0.0355(15) Uani 1 1 d . U . . .
H7A H 0.3371 0.4441 0.4957 0.043 Uiso 1 1 calc R U . B 1
H7AB H 0.3196 0.3769 0.5328 0.043 Uiso 1 1 calc R U . B 1
C8 C 0.3902(3) 0.4082(7) 0.5974(4) 0.0394(17) Uani 1 1 d D U . . .
H8A H 0.3951 0.4124 0.6412 0.047 Uiso 1 1 calc R U . . .
H8AB H 0.4120 0.4683 0.6005 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4009(3) 0.2755(7) 0.5874(4) 0.0399(17) Uani 1 1 d D U . . .
H9A H 0.3793 0.2156 0.5851 0.048 Uiso 1 1 calc R U . . .
H9AB H 0.3951 0.2712 0.5430 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4512(3) 0.2375(10) 0.6455(5) 0.061(3) Uani 1 1 d D U . . .
H10A H 0.4554 0.1488 0.6405 0.092 Uiso 1 1 calc R U . . .
H10B H 0.4581 0.2506 0.6899 0.092 Uiso 1 1 calc R U . . .
H10C H 0.4725 0.2885 0.6435 0.092 Uiso 1 1 calc R U . . .
C18A C 0.3964(7) 0.0834(19) 0.2798(12) 0.058(5) Uani 0.47(2) 1 d D U P C 1
H18A H 0.3997 -0.0012 0.2987 0.069 Uiso 0.47(2) 1 calc R U P C 1
H18B H 0.3670 0.0862 0.2314 0.069 Uiso 0.47(2) 1 calc R U P C 1
C19A C 0.4387(6) 0.1135(19) 0.2835(10) 0.058(6) Uani 0.47(2) 1 d D U P C 1
H19A H 0.4675 0.1208 0.3323 0.070 Uiso 0.47(2) 1 calc R U P C 1
H19B H 0.4336 0.1941 0.2600 0.070 Uiso 0.47(2) 1 calc R U P C 1
C20A C 0.4440(9) 0.007(2) 0.2479(13) 0.071(7) Uani 0.47(2) 1 d D U P C 1
H20A H 0.4731 0.0192 0.2544 0.106 Uiso 0.47(2) 1 calc R U P C 1
H20B H 0.4171 0.0074 0.1985 0.106 Uiso 0.47(2) 1 calc R U P C 1
H20C H 0.4454 -0.0732 0.2681 0.106 Uiso 0.47(2) 1 calc R U P C 1
C18B C 0.4212(8) 0.095(3) 0.3068(9) 0.086(8) Uani 0.53(2) 1 d D U P C 2
H18C H 0.4540 0.1226 0.3314 0.103 Uiso 0.53(2) 1 calc R U P C 2
H18D H 0.4217 0.0082 0.3214 0.103 Uiso 0.53(2) 1 calc R U P C 2
C19B C 0.3939(7) 0.100(3) 0.2292(9) 0.100(8) Uani 0.53(2) 1 d D U P C 2
H19C H 0.3950 0.1857 0.2153 0.120 Uiso 0.53(2) 1 calc R U P C 2
H19D H 0.3606 0.0775 0.2048 0.120 Uiso 0.53(2) 1 calc R U P C 2
C20B C 0.4158(10) 0.007(3) 0.2099(14) 0.127(12) Uani 0.53(2) 1 d D U P C 2
H20D H 0.3916 -0.0236 0.1628 0.191 Uiso 0.53(2) 1 calc R U P C 2
H20E H 0.4294 -0.0638 0.2421 0.191 Uiso 0.53(2) 1 calc R U P C 2
H20F H 0.4406 0.0493 0.2124 0.191 Uiso 0.53(2) 1 calc R U P C 2
O2 O 0.4608(2) 0.0012(7) 0.5442(3) 0.0679(18) Uani 1 1 d . U . . .
N2 N 0.4290(3) 0.1854(7) 0.3993(4) 0.0495(16) Uani 1 1 d . U . . .
C11 C 0.4280(3) 0.0940(9) 0.4347(5) 0.0488(19) Uani 1 1 d . U . . .
H11 H 0.4042 0.0315 0.4106 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4609(3) 0.0886(8) 0.5059(5) 0.0481(19) Uani 1 1 d . U . . .
C13 C 0.4939(4) 0.1813(10) 0.5401(6) 0.070(3) Uani 1 1 d . U . . .
H13 H 0.5166 0.1814 0.5890 0.084 Uiso 1 1 calc R U . . .
C14 C 0.4932(4) 0.2759(10) 0.5007(7) 0.070(3) Uani 1 1 d . U . . .
H14 H 0.5164 0.3398 0.5242 0.084 Uiso 1 1 calc R U . . .
C15 C 0.4617(4) 0.2811(10) 0.4318(6) 0.063(2) Uani 1 1 d . U . . .
H15 H 0.4618 0.3474 0.4064 0.076 Uiso 1 1 calc R U . . .
C16 C 0.4221(4) -0.0899(11) 0.5107(5) 0.072(3) Uani 1 1 d . U . . .
H16A H 0.4272 -0.1470 0.5456 0.109 Uiso 1 1 calc R U . . .
H16B H 0.4210 -0.1380 0.4764 0.109 Uiso 1 1 calc R U . . .
H16C H 0.3923 -0.0453 0.4880 0.109 Uiso 1 1 calc R U . . .
C17 C 0.3957(4) 0.1852(9) 0.3240(5) 0.061(2) Uani 1 1 d D U . . .
H17A H 0.3987 0.2674 0.3088 0.073 Uiso 1 1 calc R U . C 1
H17B H 0.3639 0.1829 0.3106 0.073 Uiso 1 1 calc R U . C 1
N3 N 0.5479(10) 0.260(2) 0.3481(12) 0.127(10) Uani 0.5 1 d D U P D -1
C21 C 0.5269(10) 0.324(3) 0.3019(14) 0.096(8) Uani 0.5 1 d D U P D -1
C22 C 0.4995(15) 0.401(4) 0.2399(19) 0.17(2) Uani 0.5 1 d D U P D -1
H22A H 0.4880 0.3483 0.1997 0.249 Uiso 0.5 1 calc R U P D -1
H22B H 0.5192 0.4680 0.2438 0.249 Uiso 0.5 1 calc R U P D -1
H22C H 0.4727 0.4370 0.2342 0.249 Uiso 0.5 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cu5 I6A Cu4 56.02(7) . .
Cu4 I6B Cu5 57.78(16) . .
Cu1 I1 Cu2 101.10(3) . .
Cu1 I1 Cu3 65.89(3) . 4
Cu2 I1 Cu3 63.42(3) . 4
Cu2 I2 Cu3 62.78(3) . 4
Cu2 I2 Cu5 69.35(3) . 4
Cu3 I2 Cu5 106.89(4) 4 4
Cu2 I2 Cu4 65.47(3) . 4
Cu3 I2 Cu4 58.85(3) 4 4
Cu5 I2 Cu4 52.19(3) 4 4
Cu2 I3 Cu1 63.39(3) . 4_545
Cu2 I3 Cu4 68.49(4) . 4
Cu1 I3 Cu4 104.46(3) 4_545 4
Cu2 I3 Cu5 66.38(3) . 4
Cu1 I3 Cu5 56.69(3) 4_545 4
Cu4 I3 Cu5 52.03(3) 4 4
Cu2 I4 Cu3 105.11(3) . .
Cu2 I4 Cu1 63.59(3) . 4_545
Cu3 I4 Cu1 65.49(3) . 4_545
Cu4 I5 Cu3 65.01(4) . .
Cu5 I7 Cu1 62.21(4) . 1_545
I1 Cu1 I7 104.31(4) . 1_565
I1 Cu1 Cu5 136.28(5) . 1_565
I7 Cu1 Cu5 56.64(3) 1_565 1_565
I1 Cu1 I4 111.94(4) . 4
I7 Cu1 I4 110.75(4) 1_565 4
Cu5 Cu1 I4 111.69(5) 1_565 4
I1 Cu1 I3 102.20(4) . 4
I7 Cu1 I3 118.98(4) 1_565 4
Cu5 Cu1 I3 66.18(3) 1_565 4
I4 Cu1 I3 108.30(4) 4 4
I1 Cu1 Cu2 143.23(5) . 4
I7 Cu1 Cu2 112.36(4) 1_565 4
Cu5 Cu1 Cu2 67.88(4) 1_565 4
I4 Cu1 Cu2 57.47(3) 4 4
I3 Cu1 Cu2 57.55(3) 4 4
I1 Cu1 Cu3 57.62(3) . 4
I7 Cu1 Cu3 136.64(4) 1_565 4
Cu5 Cu1 Cu3 162.92(5) 1_565 4
I4 Cu1 Cu3 56.65(3) 4 4
I3 Cu1 Cu3 103.92(4) 4 4
Cu2 Cu1 Cu3 95.11(4) 4 4
I1 Cu2 I4 110.70(4) . .
I1 Cu2 I3 102.73(3) . .
I4 Cu2 I3 110.91(4) . .
I1 Cu2 I2 114.41(4) . .
I4 Cu2 I2 106.71(4) . .
I3 Cu2 I2 111.45(4) . .
I1 Cu2 Cu3 58.88(3) . 4
I4 Cu2 Cu3 144.20(5) . 4
I3 Cu2 Cu3 104.88(4) . 4
I2 Cu2 Cu3 59.09(3) . 4
I1 Cu2 Cu1 144.97(5) . 4_545
I4 Cu2 Cu1 58.94(3) . 4_545
I3 Cu2 Cu1 59.06(3) . 4_545
I2 Cu2 Cu1 100.47(4) . 4_545
Cu3 Cu2 Cu1 149.55(5) 4 4_545
I1 Cu2 Cu4 99.07(4) . 4
I4 Cu2 Cu4 150.05(5) . 4
I3 Cu2 Cu4 57.16(3) . 4
I2 Cu2 Cu4 61.52(3) . 4
Cu3 Cu2 Cu4 56.63(4) 4 4
Cu1 Cu2 Cu4 94.57(4) 4_545 4
I5 Cu3 I4 107.24(4) . .
I5 Cu3 I1 109.75(4) . 4_545
I4 Cu3 I1 112.02(4) . 4_545
I5 Cu3 I2 113.34(4) . 4_545
I4 Cu3 I2 101.77(4) . 4_545
I1 Cu3 I2 112.42(4) 4_545 4_545
I5 Cu3 Cu4 55.66(3) . .
I4 Cu3 Cu4 142.71(5) . .
I1 Cu3 Cu4 105.18(4) 4_545 .
I2 Cu3 Cu4 64.90(3) 4_545 .
I5 Cu3 Cu2 114.05(4) . 4_545
I4 Cu3 Cu2 138.49(4) . 4_545
I1 Cu3 Cu2 57.71(3) 4_545 4_545
I2 Cu3 Cu2 58.13(3) 4_545 4_545
Cu4 Cu3 Cu2 66.15(4) . 4_545
I5 Cu3 Cu1 138.73(4) . 4_545
I4 Cu3 Cu1 57.87(3) . 4_545
I1 Cu3 Cu1 56.48(3) 4_545 4_545
I2 Cu3 Cu1 107.59(4) 4_545 4_545
Cu4 Cu3 Cu1 157.47(5) . 4_545
Cu2 Cu3 Cu1 91.66(4) 4_545 4_545
I6B Cu4 Cu5 65.2(4) . .
I6B Cu4 I5 117.1(5) . .
Cu5 Cu4 I5 168.33(7) . .
Cu5 Cu4 I6A 60.64(7) . .
I5 Cu4 I6A 123.91(9) . .
I6B Cu4 I3 108.5(9) . 4_545
Cu5 Cu4 I3 68.00(4) . 4_545
I5 Cu4 I3 119.39(5) . 4_545
I6A Cu4 I3 97.23(13) . 4_545
I6B Cu4 Cu3 143.0(9) . .
Cu5 Cu4 Cu3 111.36(5) . .
I5 Cu4 Cu3 59.32(3) . .
I6A Cu4 Cu3 153.18(11) . .
I3 Cu4 Cu3 103.02(4) 4_545 .
I6B Cu4 I2 98.1(5) . 4_545
Cu5 Cu4 I2 59.66(4) . 4_545
I5 Cu4 I2 108.91(5) . 4_545
I6A Cu4 I2 102.76(6) . 4_545
I3 Cu4 I2 101.43(4) 4_545 4_545
Cu3 Cu4 I2 56.24(3) . 4_545
I6B Cu4 Cu2 131.7(3) . 4_545
Cu5 Cu4 Cu2 66.54(4) . 4_545
I5 Cu4 Cu2 109.42(5) . 4_545
I6A Cu4 Cu2 126.61(9) . 4_545
I3 Cu4 Cu2 54.36(3) 4_545 4_545
Cu3 Cu4 Cu2 57.23(4) . 4_545
I2 Cu4 Cu2 53.01(3) 4_545 4_545
Cu4 Cu5 I7 172.89(6) . .
Cu4 Cu5 I6A 63.34(12) . .
I7 Cu5 I6A 123.09(13) . .
Cu4 Cu5 I6B 57.0(3) . .
I7 Cu5 I6B 130.0(3) . .
Cu4 Cu5 Cu1 112.14(6) . 1_545
I7 Cu5 Cu1 61.15(3) . 1_545
I6A Cu5 Cu1 140.52(13) . 1_545
I6B Cu5 Cu1 150.2(7) . 1_545
Cu4 Cu5 I2 68.15(4) . 4_545
I7 Cu5 I2 109.95(5) . 4_545
I6A Cu5 I2 110.47(16) . 4_545
I6B Cu5 I2 98.5(8) . 4_545
Cu1 Cu5 I2 102.19(4) 1_545 4_545
Cu4 Cu5 I3 59.97(4) . 4_545
I7 Cu5 I3 114.72(5) . 4_545
I6A Cu5 I3 94.12(5) . 4_545
I6B Cu5 I3 97.8(4) . 4_545
Cu1 Cu5 I3 57.13(3) 1_545 4_545
I2 Cu5 I3 101.70(4) 4_545 4_545
C2B O1 C6 119.1(15) . .
C2A O1 C6 116(2) . .
N1A C1A C2A 123(4) . .
N1A C1A H1A 118.7 . .
C2A C1A H1A 118.7 . .
C5A N1A C1A 120(3) . .
C5A N1A C7 120(2) . .
C1A N1A C7 119(3) . .
O1 C2A C3A 125(3) . .
O1 C2A C1A 114(3) . .
C3A C2A C1A 120(3) . .
C2A C3A C4A 116(3) . .
C2A C3A H3A 122.1 . .
C4A C3A H3A 122.1 . .
C3A C4A C5A 123(2) . .
C3A C4A H4A 118.5 . .
C5A C4A H4A 118.5 . .
N1A C5A C4A 118(2) . .
N1A C5A H5A 121.1 . .
C4A C5A H5A 121.1 . .
N1B C1B C2B 119(2) . .
N1B C1B H1B 120.3 . .
C2B C1B H1B 120.3 . .
C1B N1B C5B 122(2) . .
C1B N1B C7 119.2(19) . .
C5B N1B C7 119.0(16) . .
O1 C2B C1B 114(2) . .
O1 C2B C3B 126(2) . .
C1B C2B C3B 119(2) . .
C4B C3B C2B 118.8(19) . .
C4B C3B H3B 120.6 . .
C2B C3B H3B 120.6 . .
C5B C4B C3B 121.4(16) . .
C5B C4B H4B 119.3 . .
C3B C4B H4B 119.3 . .
C4B C5B N1B 118.9(15) . .
C4B C5B H5B 120.5 . .
N1B C5B H5B 120.5 . .
O1 C6 H6A 109.5 . .
O1 C6 H6AB 109.5 . .
H6A C6 H6AB 109.5 . .
O1 C6 H6AC 109.5 . .
H6A C6 H6AC 109.5 . .
H6AB C6 H6AC 109.5 . .
N1A C7 C8 120.5(14) . .
C8 C7 N1B 105.0(13) . .
N1A C7 H7A 107.2 . .
C8 C7 H7A 107.2 . .
N1A C7 H7AB 107.2 . .
C8 C7 H7AB 107.2 . .
H7A C7 H7AB 106.8 . .
C7 C8 C9 110.8(6) . .
C7 C8 H8A 109.5 . .
C9 C8 H8A 109.5 . .
C7 C8 H8AB 109.5 . .
C9 C8 H8AB 109.5 . .
H8A C8 H8AB 108.1 . .
C10 C9 C8 112.0(7) . .
C10 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
C10 C9 H9AB 109.2 . .
C8 C9 H9AB 109.2 . .
H9A C9 H9AB 107.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C19A C18A C17 106.4(13) . .
C19A C18A H18A 110.4 . .
C17 C18A H18A 110.4 . .
C19A C18A H18B 110.4 . .
C17 C18A H18B 110.4 . .
H18A C18A H18B 108.6 . .
C18A C19A C20A 107.9(13) . .
C18A C19A H19A 110.1 . .
C20A C19A H19A 110.1 . .
C18A C19A H19B 110.1 . .
C20A C19A H19B 110.1 . .
H19A C19A H19B 108.4 . .
C19A C20A H20A 109.5 . .
C19A C20A H20B 109.5 . .
H20A C20A H20B 109.5 . .
C19A C20A H20C 109.5 . .
H20A C20A H20C 109.5 . .
H20B C20A H20C 109.5 . .
C19B C18B C17 107.4(14) . .
C19B C18B H18C 110.2 . .
C17 C18B H18C 110.2 . .
C19B C18B H18D 110.2 . .
C17 C18B H18D 110.2 . .
H18C C18B H18D 108.5 . .
C18B C19B C20B 109.0(15) . .
C18B C19B H19C 109.9 . .
C20B C19B H19C 109.9 . .
C18B C19B H19D 109.9 . .
C20B C19B H19D 109.9 . .
H19C C19B H19D 108.3 . .
C19B C20B H20D 109.5 . .
C19B C20B H20E 109.5 . .
H20D C20B H20E 109.5 . .
C19B C20B H20F 109.5 . .
H20D C20B H20F 109.5 . .
H20E C20B H20F 109.5 . .
C12 O2 C16 119.5(7) . .
C11 N2 C15 121.9(9) . .
C11 N2 C17 120.1(8) . .
C15 N2 C17 118.0(8) . .
N2 C11 C12 121.0(8) . .
N2 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
O2 C12 C13 117.3(9) . .
O2 C12 C11 123.7(8) . .
C13 C12 C11 118.9(9) . .
C12 C13 C14 117.9(11) . .
C12 C13 H13 121.0 . .
C14 C13 H13 121.0 . .
C15 C14 C13 123.5(10) . .
C15 C14 H14 118.2 . .
C13 C14 H14 118.2 . .
C14 C15 N2 116.7(10) . .
C14 C15 H15 121.7 . .
N2 C15 H15 121.7 . .
O2 C16 H16A 109.5 . .
O2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 C18A 122.5(12) . .
N2 C17 C18B 101.1(9) . .
N2 C17 H17A 106.7 . .
C18A C17 H17A 106.7 . .
N2 C17 H17B 106.7 . .
C18A C17 H17B 106.7 . .
H17A C17 H17B 106.6 . .
N3 C21 C22 176(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I6A Cu5 2.6177(17) .
I6A Cu4 2.684(4) .
I6B Cu4 2.468(9) .
I6B Cu5 2.673(11) .
I1 Cu1 2.6315(11) .
I1 Cu2 2.6322(11) .
I1 Cu3 2.6656(11) 4
I2 Cu2 2.6592(11) .
I2 Cu3 2.6867(11) 4
I2 Cu5 2.7211(14) 4
I2 Cu4 2.9264(13) 4
I3 Cu2 2.6459(11) .
I3 Cu1 2.6893(10) 4_545
I3 Cu4 2.7353(14) 4
I3 Cu5 2.9294(13) 4
I4 Cu2 2.6391(10) .
I4 Cu3 2.6449(11) .
I4 Cu1 2.6814(10) 4_545
I5 Cu4 2.5195(12) .
I5 Cu3 2.6243(10) .
I7 Cu5 2.5266(11) .
I7 Cu1 2.6495(10) 1_545
Cu1 I7 2.6495(10) 1_565
Cu1 Cu5 2.6760(15) 1_565
Cu1 I4 2.6813(10) 4
Cu1 I3 2.6893(10) 4
Cu1 Cu2 2.8035(14) 4
Cu1 Cu3 2.8810(14) 4
Cu2 Cu3 2.7846(14) 4
Cu2 Cu1 2.8035(14) 4_545
Cu2 Cu4 3.0290(15) 4
Cu3 I1 2.6656(11) 4_545
Cu3 I2 2.6867(11) 4_545
Cu3 Cu4 2.7657(16) .
Cu3 Cu2 2.7846(14) 4_545
Cu3 Cu1 2.8812(14) 4_545
Cu4 Cu5 2.4907(15) .
Cu4 I3 2.7354(14) 4_545
Cu4 I2 2.9265(13) 4_545
Cu4 Cu2 3.0290(15) 4_545
Cu5 Cu1 2.6759(15) 1_545
Cu5 I2 2.7211(14) 4_545
Cu5 I3 2.9294(13) 4_545
O1 C2B 1.33(3) .
O1 C2A 1.36(4) .
O1 C6 1.436(11) .
C1A N1A 1.35(4) .
C1A C2A 1.38(4) .
C1A H1A 0.9500 .
N1A C5A 1.34(3) .
N1A C7 1.47(3) .
C2A C3A 1.37(4) .
C3A C4A 1.40(3) .
C3A H3A 0.9500 .
C4A C5A 1.41(3) .
C4A H4A 0.9500 .
C5A H5A 0.9500 .
C1B N1B 1.33(3) .
C1B C2B 1.38(3) .
C1B H1B 0.9500 .
N1B C5B 1.36(2) .
N1B C7 1.52(2) .
C2B C3B 1.38(3) .
C3B C4B 1.35(2) .
C3B H3B 0.9500 .
C4B C5B 1.35(2) .
C4B H4B 0.9500 .
C5B H5B 0.9500 .
C6 H6A 0.9800 .
C6 H6AB 0.9800 .
C6 H6AC 0.9800 .
C7 C8 1.509(11) .
C7 H7A 0.9900 .
C7 H7AB 0.9900 .
C8 C9 1.532(10) .
C8 H8A 0.9900 .
C8 H8AB 0.9900 .
C9 C10 1.514(10) .
C9 H9A 0.9900 .
C9 H9AB 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C18A C19A 1.528(13) .
C18A C17 1.562(15) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C19A C20A 1.529(13) .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A H20A 0.9800 .
C20A H20B 0.9800 .
C20A H20C 0.9800 .
C18B C19B 1.519(13) .
C18B C17 1.582(15) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19B C20B 1.535(13) .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B H20D 0.9800 .
C20B H20E 0.9800 .
C20B H20F 0.9800 .
O2 C12 1.338(11) .
O2 C16 1.470(12) .
N2 C11 1.334(11) .
N2 C15 1.382(12) .
N2 C17 1.457(13) .
C11 C12 1.383(13) .
C11 H11 0.9500 .
C12 C13 1.367(13) .
C13 C14 1.398(16) .
C13 H13 0.9500 .
C14 C15 1.338(16) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
N3 C21 1.132(17) .
C21 C22 1.450(19) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 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 I7 0.95 3.25 4.11(5) 152.0 .
C4A H4A I3 0.95 3.13 3.84(2) 133.2 7_566
C4A H4A I4 0.95 3.15 3.94(3) 141.5 6_576
C5A H5A I5 0.95 3.15 4.03(3) 154.8 6_566
C1B H1B I4 0.95 3.24 3.68(4) 110.1 4_545
C1B H1B I7 0.95 3.14 4.00(3) 151.6 .
C4B H4B I3 0.95 3.07 3.802(16) 135.4 7_566
C4B H4B I4 0.95 3.29 4.03(2) 136.7 6_576
C6 H6A I1 0.98 2.99 3.968(9) 178.7 .
C6 H6AB I5 0.98 3.27 3.906(10) 123.9 6_576
C7 H7A I7 0.99 3.20 3.965(7) 135.3 .
C7 H7AB I5 0.99 3.13 3.990(7) 145.5 6_566
C18A H18A I2 0.99 3.24 3.981(19) 132.6 4_535
C11 H11 I2 0.95 3.01 3.945(9) 169.0 4_535
C13 H13 I6A 0.95 3.23 3.930(11) 132.1 5_666
C13 H13 I6B 0.95 2.96 3.74(2) 140.9 5_666
C14 H14 I7 0.95 3.08 3.899(10) 146.1 5_666
C16 H16A N3 0.98 2.50 3.47(3) 168.2 5_656
C16 H16B I2 0.98 3.21 3.876(10) 126.7 4_535
C17 H17B I1 0.99 3.08 3.909(9) 142.4 1_545
