#------------------------------------------------------------------------------
#$Date: 2019-11-10 20:01:43 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226118 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/61/4516109.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_4516109
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(C9 H13 N Br), Cu5 I7, C2 H3 N'
_chemical_formula_sum            'C20 H29 Br2 Cu5 I7 N3'
_chemical_formula_weight         1677.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 106.029(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.346(3)
_cell_length_b                   11.4404(12)
_cell_length_c                   24.058(2)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.32
_cell_volume                     7498.4(13)
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            116904
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         0.747
_exptl_absorpt_coefficient_mu    10.702
_exptl_absorpt_correction_T_max  0.2591
_exptl_absorpt_correction_T_min  0.0821
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.971
_exptl_crystal_description       prism
_exptl_crystal_F_000             6048
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         15435
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0115P)²+34.8135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13987
_reflns_number_total             15435
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b01986_si_002.cif
_cod_data_source_block           mo_RDP659_0m_a
_cod_original_cell_volume        7498.6(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516109
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.46800(2) 0.89317(3) 0.42965(2) 0.01613(6) Uani 1 1 d . U . . .
I2 I 0.32614(2) 0.73315(3) 0.32051(2) 0.01672(6) Uani 1 1 d . U . . .
I3 I 0.33747(2) 0.63092(3) 0.14289(2) 0.01596(6) Uani 1 1 d . U . . .
I4 I 0.49478(2) 0.68979(2) 0.15804(2) 0.01508(6) Uani 1 1 d . U . . .
I5 I 0.58467(2) 0.43251(2) 0.26182(2) 0.01339(6) Uani 1 1 d . U . . .
I6 I 0.43345(2) 0.33523(2) 0.17346(2) 0.01496(6) Uani 1 1 d . U . . .
I7 I 0.54605(2) 0.07684(2) 0.19063(2) 0.01414(6) Uani 1 1 d . U . . .
Cu1 Cu 0.48950(2) 0.95948(5) 0.33551(2) 0.01770(12) Uani 1 1 d . U . . .
Cu2A Cu 0.4215(2) 0.7781(8) 0.3419(3) 0.0245(12) Uani 0.64(8) 1 d . U P A 1
Cu2B Cu 0.4206(5) 0.793(3) 0.3418(5) 0.037(2) Uani 0.36(8) 1 d . U P A 2
Cu3 Cu 0.37761(2) 0.71544(5) 0.24242(2) 0.02014(12) Uani 1 1 d . U . . .
Cu4 Cu 0.42921(2) 0.56422(5) 0.19159(2) 0.01709(12) Uani 1 1 d . U . . .
Cu5 Cu 0.51831(2) 0.26106(5) 0.24206(3) 0.01943(12) Uani 1 1 d . U . . .
I8 I 0.00458(2) 0.16744(3) 0.34746(2) 0.01670(6) Uani 1 1 d . U . . .
I9 I 0.04561(2) 0.05526(2) 0.19383(2) 0.01427(6) Uani 1 1 d . U . . .
I10 I 0.16055(2) 0.11659(3) 0.35950(2) 0.01590(6) Uani 1 1 d . U . . .
I11 I 0.17314(2) 0.21619(3) 0.18199(2) 0.01595(6) Uani 1 1 d . U . . .
I12 I 0.07970(2) 0.41032(2) 0.26098(2) 0.01356(6) Uani 1 1 d . U . . .
I13 I -0.06749(2) 0.31161(2) 0.17236(2) 0.01526(6) Uani 1 1 d . U . . .
I14 I 0.03205(2) 0.36190(3) 0.06881(2) 0.01615(6) Uani 1 1 d . U . . .
Cu6 Cu 0.06938(2) 0.04335(5) 0.31079(2) 0.01695(12) Uani 1 1 d . U . . .
Cu7 Cu 0.12163(2) 0.19797(6) 0.25971(3) 0.02230(13) Uani 1 1 d . U . . .
Cu8 Cu 0.01476(2) 0.23418(5) 0.24594(3) 0.02140(13) Uani 1 1 d . U . . .
Cu9A Cu 0.07674(11) 0.2590(4) 0.16035(7) 0.0246(5) Uani 0.938(18) 1 d . U P B 1
Cu9B Cu 0.0856(13) 0.296(5) 0.1633(9) 0.018(4) Uani 0.062(18) 1 d . U P B 2
Cu10 Cu 0.00898(2) 0.43713(5) 0.16081(2) 0.01827(12) Uani 1 1 d . U . . .
Br1A Br 0.1624(4) 0.9684(9) 0.6580(4) 0.0299(12) Uani 0.49(6) 1 d . U P C 1
Br1B Br 0.1541(8) 0.9559(13) 0.6561(5) 0.0439(17) Uani 0.51(6) 1 d . U P C 2
N1 N 0.22388(14) 0.6441(3) 0.69552(17) 0.0162(8) Uani 1 1 d . U . . .
C1 C 0.20128(19) 0.5945(4) 0.7317(2) 0.0243(11) Uani 1 1 d . U . . .
H1 H 0.2114 0.5197 0.7477 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1633(2) 0.6522(5) 0.7458(2) 0.0283(12) Uani 1 1 d . U . . .
H2 H 0.1472 0.6168 0.7713 0.034 Uiso 1 1 calc R U . . .
C3 C 0.14869(19) 0.7613(4) 0.7228(2) 0.0239(10) Uani 1 1 d . U . . .
H3 H 0.1221 0.8011 0.7313 0.029 Uiso 1 1 calc R U . . .
C4 C 0.17368(19) 0.8106(4) 0.6872(2) 0.0212(10) Uani 1 1 d . U . . .
C5 C 0.21140(18) 0.7524(4) 0.6737(2) 0.0190(9) Uani 1 1 d . U . . .
H5 H 0.2286 0.7878 0.6493 0.023 Uiso 1 1 calc R U . . .
C6 C 0.26406(17) 0.5808(4) 0.6797(2) 0.0204(10) Uani 1 1 d . U . . .
H6A H 0.2747 0.5137 0.7062 0.024 Uiso 1 1 calc R U . . .
H6AB H 0.2925 0.6338 0.6844 0.024 Uiso 1 1 calc R U . . .
C7 C 0.24788(17) 0.5372(4) 0.6180(2) 0.0182(9) Uani 1 1 d . U . . .
H7A H 0.2364 0.6039 0.5915 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.2201 0.4821 0.6135 0.022 Uiso 1 1 calc R U . . .
C8 C 0.29023(18) 0.4755(4) 0.6019(2) 0.0230(10) Uani 1 1 d . U . . .
H8A H 0.2790 0.4517 0.5608 0.028 Uiso 1 1 calc R U . . .
H8AB H 0.3175 0.5318 0.6059 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3094(2) 0.3693(5) 0.6381(2) 0.0285(12) Uani 1 1 d . U . . .
H9A H 0.3337 0.3296 0.6226 0.043 Uiso 1 1 calc R U . . .
H9AB H 0.2822 0.3159 0.6371 0.043 Uiso 1 1 calc R U . . .
H9AC H 0.3248 0.3933 0.6781 0.043 Uiso 1 1 calc R U . . .
Br2 Br 0.05486(2) 0.63957(4) 0.56444(2) 0.03022(12) Uani 1 1 d . U . . .
N2 N 0.10481(14) 0.3662(3) 0.48626(17) 0.0165(8) Uani 1 1 d . U . . .
C10 C 0.09437(17) 0.3971(4) 0.4304(2) 0.0180(9) Uani 1 1 d . U . . .
H10 H 0.1020 0.3455 0.4032 0.022 Uiso 1 1 calc R U . . .
C11 C 0.07261(17) 0.5033(4) 0.4122(2) 0.0191(10) Uani 1 1 d . U . . .
H11 H 0.0659 0.5253 0.3727 0.023 Uiso 1 1 calc R U . . .
C12 C 0.06056(18) 0.5779(4) 0.4515(2) 0.0196(10) Uani 1 1 d . U . . .
H12 H 0.0450 0.6508 0.4394 0.024 Uiso 1 1 calc R U . . .
C13 C 0.07167(18) 0.5437(4) 0.5088(2) 0.0194(10) Uani 1 1 d . U . . .
C14 C 0.09387(17) 0.4364(4) 0.5260(2) 0.0184(9) Uani 1 1 d . U . . .
H14 H 0.1013 0.4128 0.5653 0.022 Uiso 1 1 calc R U . . .
C15 C 0.12948(18) 0.2521(4) 0.5049(2) 0.0201(10) Uani 1 1 d . U . . .
H15A H 0.1148 0.1917 0.4758 0.024 Uiso 1 1 calc R U . . .
H15B H 0.1237 0.2287 0.5421 0.024 Uiso 1 1 calc R U . . .
C16 C 0.18456(17) 0.2580(4) 0.5121(2) 0.0198(10) Uani 1 1 d . U . . .
H16A H 0.1994 0.3191 0.5407 0.024 Uiso 1 1 calc R U . . .
H16B H 0.1906 0.2793 0.4747 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2084(2) 0.1399(5) 0.5324(2) 0.0286(12) Uani 1 1 d . U . . .
H17A H 0.2073 0.1256 0.5726 0.034 Uiso 1 1 calc R U . . .
H17B H 0.1893 0.0773 0.5077 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2614(2) 0.1344(5) 0.5299(3) 0.0382(14) Uani 1 1 d . U . . .
H18A H 0.2763 0.0609 0.5472 0.057 Uiso 1 1 calc R U . . .
H18B H 0.2798 0.2004 0.5515 0.057 Uiso 1 1 calc R U . . .
H18C H 0.2624 0.1383 0.4896 0.057 Uiso 1 1 calc R U . . .
Br3A Br 0.3207(3) 0.0450(6) 0.3340(2) 0.0328(8) Uani 0.75(5) 1 d . U P D 1
Br3B Br 0.3274(11) 0.0530(16) 0.3357(8) 0.034(3) Uani 0.25(5) 1 d . U P D 2
N3 N 0.27140(15) 0.3796(3) 0.29734(17) 0.0188(8) Uani 1 1 d . U . . .
C19 C 0.3014(2) 0.4278(5) 0.2696(3) 0.0320(13) Uani 1 1 d . U . . .
H19 H 0.2955 0.5050 0.2548 0.038 Uiso 1 1 calc R U . . .
C20 C 0.3410(2) 0.3655(5) 0.2623(3) 0.0376(14) Uani 1 1 d . U . . .
H20 H 0.3627 0.4002 0.2433 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3489(2) 0.2529(5) 0.2828(2) 0.0289(12) Uani 1 1 d . U . . .
H21 H 0.3764 0.2096 0.2788 0.035 Uiso 1 1 calc R U . . .
C22 C 0.31614(18) 0.2039(4) 0.3094(2) 0.0213(10) Uani 1 1 d . U . . .
C23 C 0.27768(17) 0.2683(4) 0.3165(2) 0.0190(9) Uani 1 1 d . U . . .
H23 H 0.2553 0.2347 0.3350 0.023 Uiso 1 1 calc R U . . .
C24 C 0.23031(19) 0.4498(4) 0.3073(2) 0.0248(11) Uani 1 1 d . U . . .
H24A H 0.1990 0.4079 0.2909 0.030 Uiso 1 1 calc R U . . .
H24B H 0.2285 0.5256 0.2870 0.030 Uiso 1 1 calc R U . . .
C25 C 0.23698(18) 0.4715(4) 0.3706(2) 0.0234(10) Uani 1 1 d . U . . .
H25A H 0.2696 0.5070 0.3878 0.028 Uiso 1 1 calc R U . . .
H25B H 0.2358 0.3961 0.3904 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1970(2) 0.5530(5) 0.3803(2) 0.0316(12) Uani 1 1 d . U . . .
H26A H 0.1998 0.6301 0.3627 0.038 Uiso 1 1 calc R U . . .
H26B H 0.1644 0.5202 0.3603 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2002(2) 0.5701(5) 0.4437(2) 0.0315(12) Uani 1 1 d . U . . .
H27A H 0.1744 0.6239 0.4474 0.047 Uiso 1 1 calc R U . . .
H27B H 0.2324 0.6027 0.4637 0.047 Uiso 1 1 calc R U . . .
H27C H 0.1960 0.4946 0.4609 0.047 Uiso 1 1 calc R U . . .
Br4 Br 0.45733(2) 0.35875(4) 0.43877(2) 0.02114(10) Uani 1 1 d . U . . .
N4 N 0.40372(14) 0.6197(3) 0.52073(17) 0.0164(8) Uani 1 1 d . U . . .
C28 C 0.40873(16) 0.5789(4) 0.57424(19) 0.0149(9) Uani 1 1 d . U . . .
H28 H 0.3992 0.6261 0.6018 0.018 Uiso 1 1 calc R U . . .
C29 C 0.42763(17) 0.4686(4) 0.5895(2) 0.0177(9) Uani 1 1 d . U . . .
H29 H 0.4300 0.4388 0.6271 0.021 Uiso 1 1 calc R U . . .
C30 C 0.44304(17) 0.4017(4) 0.5499(2) 0.0180(9) Uani 1 1 d . U . . .
H30 H 0.4571 0.3266 0.5601 0.022 Uiso 1 1 calc R U . . .
C31 C 0.43753(17) 0.4469(4) 0.4951(2) 0.0171(9) Uani 1 1 d . U . . .
C32 C 0.41763(17) 0.5563(4) 0.4804(2) 0.0174(9) Uani 1 1 d . U . . .
H32 H 0.4137 0.5866 0.4427 0.021 Uiso 1 1 calc R U . . .
C33 C 0.38176(18) 0.7377(4) 0.5049(2) 0.0194(10) Uani 1 1 d . U . . .
H33A H 0.3942 0.7708 0.4736 0.023 Uiso 1 1 calc R U . . .
H33B H 0.3922 0.7901 0.5388 0.023 Uiso 1 1 calc R U . . .
C34 C 0.32662(17) 0.7332(4) 0.4850(2) 0.0179(9) Uani 1 1 d . U . . .
H34A H 0.3138 0.7037 0.5167 0.021 Uiso 1 1 calc R U . . .
H34B H 0.3159 0.6792 0.4518 0.021 Uiso 1 1 calc R U . . .
C35 C 0.30647(18) 0.8556(4) 0.4673(2) 0.0217(10) Uani 1 1 d . U . . .
H35A H 0.3157 0.9073 0.5016 0.026 Uiso 1 1 calc R U . . .
H35B H 0.3221 0.8869 0.4383 0.026 Uiso 1 1 calc R U . . .
C36 C 0.2514(2) 0.8592(5) 0.4422(3) 0.0455(17) Uani 1 1 d . U . . .
H36A H 0.2409 0.9402 0.4330 0.068 Uiso 1 1 calc R U . . .
H36B H 0.2356 0.8280 0.4705 0.068 Uiso 1 1 calc R U . . .
H36C H 0.2421 0.8118 0.4070 0.068 Uiso 1 1 calc R U . . .
N5 N 0.3322(2) 0.3012(6) 0.4521(3) 0.0568(16) Uani 1 1 d . U . . .
C37 C 0.3554(2) 0.2228(6) 0.4720(3) 0.0378(14) Uani 1 1 d . U . . .
C38 C 0.3852(2) 0.1220(6) 0.4970(3) 0.0408(15) Uani 1 1 d . U . . .
H38A H 0.3766 0.0970 0.5320 0.061 Uiso 1 1 calc R U . . .
H38B H 0.4200 0.1432 0.5069 0.061 Uiso 1 1 calc R U . . .
H38C H 0.3789 0.0578 0.4689 0.061 Uiso 1 1 calc R U . . .
N6 N 0.1747(3) 0.7693(6) 0.5399(2) 0.069(2) Uani 1 1 d . U . . .
C39 C 0.1451(2) 0.8324(5) 0.5184(2) 0.0326(12) Uani 1 1 d . U . . .
C40 C 0.1071(2) 0.9141(5) 0.4908(3) 0.0334(13) Uani 1 1 d . U . . .
H40A H 0.1153 0.9500 0.4577 0.050 Uiso 1 1 calc R U . . .
H40B H 0.1046 0.9750 0.5185 0.050 Uiso 1 1 calc R U . . .
H40C H 0.0757 0.8729 0.4776 0.050 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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
Cu2B I1 Cu1 66.0(4) . .
Cu2A I1 Cu1 67.71(19) . .
Cu2A I2 Cu3 55.28(15) . .
Cu2B I2 Cu3 56.2(3) . .
Cu3 I3 Cu4 64.15(2) . .
Cu4 I4 Cu5 66.770(19) . 2_655
Cu4 I4 Cu1 64.295(19) . 2_645
Cu5 I4 Cu1 108.22(2) 2_655 2_645
Cu5 I5 Cu1 65.623(19) . 2_645
Cu5 I5 Cu3 65.59(2) . 2_645
Cu1 I5 Cu3 107.00(2) 2_645 2_645
Cu5 I5 Cu2B 65.1(5) . 2_645
Cu1 I5 Cu2B 58.6(3) 2_645 2_645
Cu3 I5 Cu2B 53.0(4) 2_645 2_645
Cu5 I5 Cu2A 63.02(13) . 2_645
Cu1 I5 Cu2A 59.81(14) 2_645 2_645
Cu3 I5 Cu2A 50.83(16) 2_645 2_645
Cu5 I6 Cu4 106.67(2) . .
Cu5 I6 Cu1 66.31(2) . 2_645
Cu4 I6 Cu1 64.126(19) . 2_645
Cu5 I7 Cu2A 68.01(17) . 2_645
Cu5 I7 Cu4 65.455(19) . 2_645
Cu2A I7 Cu4 109.81(14) 2_645 2_645
Cu5 I7 Cu3 64.33(2) . 2_645
Cu2A I7 Cu3 53.72(13) 2_645 2_645
Cu4 I7 Cu3 59.816(18) 2_645 2_645
Cu5 I7 Cu2B 66.5(3) . 2_645
Cu4 I7 Cu2B 108.8(3) 2_645 2_645
Cu3 I7 Cu2B 53.3(3) 2_645 2_645
I1 Cu1 I6 107.92(2) . 2_655
I1 Cu1 I4 108.12(2) . 2_655
I6 Cu1 I4 113.82(2) 2_655 2_655
I1 Cu1 I5 113.98(2) . 2_655
I6 Cu1 I5 109.18(2) 2_655 2_655
I4 Cu1 I5 103.94(2) 2_655 2_655
I1 Cu1 Cu2B 54.2(3) . .
I6 Cu1 Cu2B 104.1(6) 2_655 .
I4 Cu1 Cu2B 141.9(6) 2_655 .
I5 Cu1 Cu2B 64.9(3) 2_655 .
I1 Cu1 Cu4 136.22(3) . 2_655
I6 Cu1 Cu4 57.933(19) 2_655 2_655
I4 Cu1 Cu4 57.434(17) 2_655 2_655
I5 Cu1 Cu4 109.73(2) 2_655 2_655
Cu2B Cu1 Cu4 159.7(5) . 2_655
I1 Cu1 Cu2A 54.70(13) . .
I6 Cu1 Cu2A 101.36(14) 2_655 .
I4 Cu1 Cu2A 144.64(15) 2_655 .
I5 Cu1 Cu2A 65.74(12) 2_655 .
Cu4 Cu1 Cu2A 157.27(15) 2_655 .
I1 Cu1 Cu5 109.55(2) . 2_655
I6 Cu1 Cu5 56.662(18) 2_655 2_655
I4 Cu1 Cu5 142.16(3) 2_655 2_655
I5 Cu1 Cu5 56.686(18) 2_655 2_655
Cu2B Cu1 Cu5 64.3(4) . 2_655
Cu4 Cu1 Cu5 96.05(2) 2_655 2_655
Cu2A Cu1 Cu5 62.36(15) . 2_655
Cu3 Cu2A I1 164.5(4) . .
Cu3 Cu2A I2 62.95(15) . .
I1 Cu2A I2 122.1(3) . .
Cu3 Cu2A I7 65.8(2) . 2_655
I1 Cu2A I7 123.4(2) . 2_655
I2 Cu2A I7 101.0(3) . 2_655
Cu3 Cu2A Cu1 108.8(3) . .
I1 Cu2A Cu1 57.59(18) . .
I2 Cu2A Cu1 142.5(3) . .
I7 Cu2A Cu1 108.4(2) 2_655 .
Cu3 Cu2A Cu5 63.66(16) . 2_655
I1 Cu2A Cu5 109.5(2) . 2_655
I2 Cu2A Cu5 126.6(2) . 2_655
I7 Cu2A Cu5 55.90(13) 2_655 2_655
Cu1 Cu2A Cu5 59.50(15) . 2_655
Cu3 Cu2A I5 58.18(14) . 2_655
I1 Cu2A I5 106.4(3) . 2_655
I2 Cu2A I5 97.45(18) . 2_655
I7 Cu2A I5 102.0(2) 2_655 2_655
Cu1 Cu2A I5 54.45(16) . 2_655
Cu5 Cu2A I5 52.67(12) 2_655 2_655
I1 Cu2B Cu3 170.4(10) . .
I1 Cu2B I2 124.4(6) . .
Cu3 Cu2B I2 62.1(3) . .
I1 Cu2B Cu1 59.8(5) . .
Cu3 Cu2B Cu1 110.7(5) . .
I2 Cu2B Cu1 148.4(11) . .
I1 Cu2B I7 120.1(8) . 2_655
Cu3 Cu2B I7 62.8(6) . 2_655
I2 Cu2B I7 96.7(8) . 2_655
Cu1 Cu2B I7 107.0(5) . 2_655
I1 Cu2B I5 111.4(10) . 2_655
Cu3 Cu2B I5 59.2(3) . 2_655
I2 Cu2B I5 99.4(5) . 2_655
Cu1 Cu2B I5 56.5(4) . 2_655
I7 Cu2B I5 100.6(5) 2_655 2_655
I1 Cu2B Cu5 110.7(4) . 2_655
Cu3 Cu2B Cu5 62.7(3) . 2_655
I2 Cu2B Cu5 124.7(6) . 2_655
Cu1 Cu2B Cu5 60.2(3) . 2_655
I7 Cu2B Cu5 54.2(4) 2_655 2_655
I5 Cu2B Cu5 53.2(2) 2_655 2_655
Cu2A Cu3 I3 173.97(19) . .
Cu2B Cu3 I3 177.4(6) . .
Cu2A Cu3 I2 61.77(15) . .
Cu2B Cu3 I2 61.6(3) . .
I3 Cu3 I2 119.96(3) . .
Cu2A Cu3 I5 71.0(2) . 2_655
Cu2B Cu3 I5 67.8(6) . 2_655
I3 Cu3 I5 113.01(2) . 2_655
I2 Cu3 I5 104.64(2) . 2_655
Cu2A Cu3 Cu4 115.05(15) . .
Cu2B Cu3 Cu4 117.6(5) . .
I3 Cu3 Cu4 59.881(19) . .
I2 Cu3 Cu4 144.50(3) . .
I5 Cu3 Cu4 107.10(2) 2_655 .
Cu2A Cu3 I7 60.48(18) . 2_655
Cu2B Cu3 I7 63.9(7) . 2_655
I3 Cu3 I7 113.56(2) . 2_655
I2 Cu3 I7 97.06(2) . 2_655
I5 Cu3 I7 106.80(2) 2_655 2_655
Cu4 Cu3 I7 58.722(19) . 2_655
Cu2A Cu3 Cu5 66.73(15) . 2_655
Cu2B Cu3 Cu5 67.0(3) . 2_655
I3 Cu3 Cu5 111.26(2) . 2_655
I2 Cu3 Cu5 128.50(3) . 2_655
I5 Cu3 Cu5 56.397(17) 2_655 2_655
Cu4 Cu3 Cu5 61.82(2) . 2_655
I7 Cu3 Cu5 55.592(18) 2_655 2_655
I4 Cu4 I3 113.25(2) . .
I4 Cu4 I6 114.64(2) . .
I3 Cu4 I6 107.08(2) . .
I4 Cu4 I7 106.70(2) . 2_655
I3 Cu4 I7 112.51(2) . 2_655
I6 Cu4 I7 102.23(2) . 2_655
I4 Cu4 Cu3 107.33(2) . .
I3 Cu4 Cu3 55.968(18) . .
I6 Cu4 Cu3 137.94(3) . .
I7 Cu4 Cu3 61.462(18) 2_655 .
I4 Cu4 Cu1 58.268(19) . 2_645
I3 Cu4 Cu1 141.43(3) . 2_645
I6 Cu4 Cu1 57.939(17) . 2_645
I7 Cu4 Cu1 105.65(2) 2_655 2_645
Cu3 Cu4 Cu1 158.90(3) . 2_645
I4 Cu4 Cu5 56.844(18) . 2_655
I3 Cu4 Cu5 108.00(2) . 2_655
I6 Cu4 Cu5 144.00(3) . 2_655
I7 Cu4 Cu5 56.303(17) 2_655 2_655
Cu3 Cu4 Cu5 61.74(2) . 2_655
Cu1 Cu4 Cu5 97.38(2) 2_645 2_655
I6 Cu5 I4 109.36(2) . 2_645
I6 Cu5 I5 110.44(2) . .
I4 Cu5 I5 109.38(2) 2_645 .
I6 Cu5 I7 107.26(2) . .
I4 Cu5 I7 108.02(2) 2_645 .
I5 Cu5 I7 112.30(2) . .
I6 Cu5 Cu1 57.028(18) . 2_645
I4 Cu5 Cu1 144.53(3) 2_645 2_645
I5 Cu5 Cu1 57.690(18) . 2_645
I7 Cu5 Cu1 107.38(2) . 2_645
I6 Cu5 Cu3 148.02(3) . 2_645
I4 Cu5 Cu3 102.59(2) 2_645 2_645
I5 Cu5 Cu3 58.012(19) . 2_645
I7 Cu5 Cu3 60.076(18) . 2_645
Cu1 Cu5 Cu3 96.72(2) 2_645 2_645
I6 Cu5 Cu4 145.55(3) . 2_645
I4 Cu5 Cu4 56.383(17) 2_645 2_645
I5 Cu5 Cu4 104.00(2) . 2_645
I7 Cu5 Cu4 58.243(18) . 2_645
Cu1 Cu5 Cu4 152.90(3) 2_645 2_645
Cu3 Cu5 Cu4 56.445(19) 2_645 2_645
I6 Cu5 Cu2A 98.50(13) . 2_645
I4 Cu5 Cu2A 151.50(15) 2_645 2_645
I5 Cu5 Cu2A 64.30(15) . 2_645
I7 Cu5 Cu2A 56.09(18) . 2_645
Cu1 Cu5 Cu2A 58.14(18) 2_645 2_645
Cu3 Cu5 Cu2A 49.61(13) 2_645 2_645
Cu4 Cu5 Cu2A 96.89(17) 2_645 2_645
I6 Cu5 Cu2B 97.7(3) . 2_645
I4 Cu5 Cu2B 152.8(3) 2_645 2_645
I5 Cu5 Cu2B 61.6(5) . 2_645
I7 Cu5 Cu2B 59.3(6) . 2_645
Cu1 Cu5 Cu2B 55.5(5) 2_645 2_645
Cu3 Cu5 Cu2B 50.3(3) 2_645 2_645
Cu4 Cu5 Cu2B 99.1(4) 2_645 2_645
Cu8 I8 Cu6 65.59(2) . .
Cu8 I8 Cu10 105.45(2) . 2_545
Cu6 I8 Cu10 62.945(19) . 2_545
Cu8 I9 Cu9A 69.75(4) . .
Cu8 I9 Cu6 64.585(19) . .
Cu9A I9 Cu6 110.25(6) . .
Cu8 I9 Cu7 65.82(2) . .
Cu9A I9 Cu7 53.40(6) . .
Cu6 I9 Cu7 60.833(18) . .
Cu7 I10 Cu6 65.26(2) . .
Cu9B I11 Cu7 57.5(6) . .
Cu7 I11 Cu9A 55.07(3) . .
Cu8 I12 Cu10 69.62(2) . .
Cu8 I12 Cu7 67.17(2) . .
Cu10 I12 Cu7 108.22(2) . .
Cu8 I12 Cu9B 74.1(12) . .
Cu10 I12 Cu9B 59.5(4) . .
Cu7 I12 Cu9B 55.2(7) . .
Cu8 I12 Cu9A 65.62(9) . .
Cu10 I12 Cu9A 59.23(3) . .
Cu7 I12 Cu9A 51.63(4) . .
Cu8 I13 Cu10 70.23(2) . .
Cu8 I13 Cu6 106.19(2) . 2
Cu10 I13 Cu6 62.391(19) . 2
Cu9B I14 Cu10 63.8(5) . .
Cu9A I14 Cu10 66.18(5) . .
I8 Cu6 I10 111.21(2) . .
I8 Cu6 I13 115.65(2) . 2_545
I10 Cu6 I13 107.57(2) . 2_545
I8 Cu6 I9 108.75(2) . .
I10 Cu6 I9 111.98(2) . .
I13 Cu6 I9 101.35(2) 2_545 .
I8 Cu6 Cu10 58.606(19) . 2_545
I10 Cu6 Cu10 140.78(3) . 2_545
I13 Cu6 Cu10 58.679(18) 2_545 2_545
I9 Cu6 Cu10 106.92(2) . 2_545
I8 Cu6 Cu7 107.82(2) . .
I10 Cu6 Cu7 55.056(18) . .
I13 Cu6 Cu7 136.49(3) 2_545 .
I9 Cu6 Cu7 61.472(19) . .
Cu10 Cu6 Cu7 160.10(3) 2_545 .
I8 Cu6 Cu8 57.073(19) . .
I10 Cu6 Cu8 108.17(2) . .
I13 Cu6 Cu8 143.29(3) 2_545 .
I9 Cu6 Cu8 57.046(18) . .
Cu10 Cu6 Cu8 96.79(3) 2_545 .
Cu7 Cu6 Cu8 63.44(2) . .
Cu9A Cu7 I10 173.46(13) . .
Cu9B Cu7 I10 175.2(13) . .
Cu9A Cu7 I11 62.52(5) . .
Cu9B Cu7 I11 59.0(6) . .
I10 Cu7 I11 120.84(3) . .
Cu9A Cu7 I12 69.40(9) . .
Cu9B Cu7 I12 63.0(8) . .
I10 Cu7 I12 113.42(2) . .
I11 Cu7 I12 105.28(2) . .
Cu9A Cu7 Cu6 114.11(11) . .
Cu9B Cu7 Cu6 123.7(12) . .
I10 Cu7 Cu6 59.684(19) . .
I11 Cu7 Cu6 144.26(3) . .
I12 Cu7 Cu6 105.95(3) . .
Cu9A Cu7 I9 60.74(13) . .
Cu9B Cu7 I9 71.7(14) . .
I10 Cu7 I9 112.74(2) . .
I11 Cu7 I9 97.58(2) . .
I12 Cu7 I9 104.85(2) . .
Cu6 Cu7 I9 57.695(19) . .
Cu9A Cu7 Cu8 67.58(6) . .
Cu9B Cu7 Cu8 72.2(8) . .
I10 Cu7 Cu8 108.67(2) . .
I11 Cu7 Cu8 130.08(3) . .
I12 Cu7 Cu8 56.047(18) . .
Cu6 Cu7 Cu8 59.51(2) . .
I9 Cu7 Cu8 54.731(18) . .
I8 Cu8 I13 114.26(2) . .
I8 Cu8 I9 110.19(2) . .
I13 Cu8 I9 106.46(2) . .
I8 Cu8 I12 109.69(2) . .
I13 Cu8 I12 106.38(2) . .
I9 Cu8 I12 109.71(2) . .
I8 Cu8 Cu6 57.340(18) . .
I13 Cu8 Cu6 148.86(3) . .
I9 Cu8 Cu6 58.370(19) . .
I12 Cu8 Cu6 104.50(2) . .
I8 Cu8 Cu7 102.90(2) . .
I13 Cu8 Cu7 142.80(3) . .
I9 Cu8 Cu7 59.448(18) . .
I12 Cu8 Cu7 56.780(19) . .
Cu6 Cu8 Cu7 57.05(2) . .
Cu7 Cu9A I14 168.2(2) . .
Cu7 Cu9A I11 62.41(4) . .
I14 Cu9A I11 119.76(11) . .
Cu7 Cu9A I9 65.86(8) . .
I14 Cu9A I9 122.73(17) . .
I11 Cu9A I9 100.61(9) . .
Cu7 Cu9A Cu10 111.78(8) . .
I14 Cu9A Cu10 58.81(4) . .
I11 Cu9A Cu10 142.6(2) . .
I9 Cu9A Cu10 110.28(10) . .
Cu7 Cu9A I12 58.97(6) . .
I14 Cu9A I12 109.70(12) . .
I11 Cu9A I12 98.68(12) . .
I9 Cu9A I12 101.49(6) . .
Cu10 Cu9A I12 55.66(6) . .
I14 Cu9B Cu7 166(3) . .
I14 Cu9B I11 126.0(9) . .
Cu7 Cu9B I11 63.6(5) . .
I14 Cu9B Cu10 60.7(5) . .
Cu7 Cu9B Cu10 113.9(8) . .
I11 Cu9B Cu10 162(2) . .
I14 Cu9B I12 118.3(11) . .
Cu7 Cu9B I12 61.8(5) . .
I11 Cu9B I12 107.7(11) . .
Cu10 Cu9B I12 59.4(5) . .
I14 Cu10 I8 109.05(2) . 2
I14 Cu10 I13 108.03(2) . .
I8 Cu10 I13 115.74(2) 2 .
I14 Cu10 I12 114.88(2) . .
I8 Cu10 I12 103.65(2) 2 .
I13 Cu10 I12 105.66(2) . .
I14 Cu10 Cu9B 55.5(4) . .
I8 Cu10 Cu9B 134.0(13) 2 .
I13 Cu10 Cu9B 110.2(13) . .
I12 Cu10 Cu9B 61.0(6) . .
I14 Cu10 Cu6 138.98(3) . 2
I8 Cu10 Cu6 58.449(18) 2 2
I13 Cu10 Cu6 58.926(19) . 2
I12 Cu10 Cu6 106.14(2) . 2
Cu9B Cu10 Cu6 162.0(7) . 2
I14 Cu10 Cu9A 55.01(3) . .
I8 Cu10 Cu9A 143.54(10) 2 .
I13 Cu10 Cu9A 100.71(10) . .
I12 Cu10 Cu9A 65.11(6) . .
Cu6 Cu10 Cu9A 156.15(8) 2 .
C1 N1 C5 121.2(4) . .
C1 N1 C6 119.9(4) . .
C5 N1 C6 118.9(4) . .
N1 C1 C2 120.1(5) . .
N1 C1 H1 119.9 . .
C2 C1 H1 119.9 . .
C3 C2 C1 120.0(5) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C4 C3 C2 118.2(5) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C5 C4 C3 121.1(5) . .
C5 C4 Br1B 120.6(7) . .
C3 C4 Br1B 118.3(7) . .
C5 C4 Br1A 115.4(5) . .
C3 C4 Br1A 123.3(5) . .
N1 C5 C4 119.3(4) . .
N1 C5 H5 120.3 . .
C4 C5 H5 120.3 . .
N1 C6 C7 111.5(4) . .
N1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N1 C6 H6AB 109.3 . .
C7 C6 H6AB 109.3 . .
H6A C6 H6AB 108.0 . .
C6 C7 C8 110.7(4) . .
C6 C7 H7A 109.5 . .
C8 C7 H7A 109.5 . .
C6 C7 H7AB 109.5 . .
C8 C7 H7AB 109.5 . .
H7A C7 H7AB 108.1 . .
C9 C8 C7 114.1(4) . .
C9 C8 H8A 108.7 . .
C7 C8 H8A 108.7 . .
C9 C8 H8AB 108.7 . .
C7 C8 H8AB 108.7 . .
H8A C8 H8AB 107.6 . .
C8 C9 H9A 109.5 . .
C8 C9 H9AB 109.5 . .
H9A C9 H9AB 109.5 . .
C8 C9 H9AC 109.5 . .
H9A C9 H9AC 109.5 . .
H9AB C9 H9AC 109.5 . .
C10 N2 C14 121.5(4) . .
C10 N2 C15 119.2(4) . .
C14 N2 C15 119.3(4) . .
N2 C10 C11 120.4(4) . .
N2 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 120.0(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 118.4(4) . .
C13 C12 H12 120.8 . .
C11 C12 H12 120.8 . .
C12 C13 C14 120.4(4) . .
C12 C13 Br2 120.6(4) . .
C14 C13 Br2 119.0(4) . .
N2 C14 C13 119.3(4) . .
N2 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
N2 C15 C16 112.1(4) . .
N2 C15 H15A 109.2 . .
C16 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C16 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
C15 C16 C17 110.2(4) . .
C15 C16 H16A 109.6 . .
C17 C16 H16A 109.6 . .
C15 C16 H16B 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C18 C17 C16 112.2(5) . .
C18 C17 H17A 109.2 . .
C16 C17 H17A 109.2 . .
C18 C17 H17B 109.2 . .
C16 C17 H17B 109.2 . .
H17A C17 H17B 107.9 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C19 N3 C23 121.2(4) . .
C19 N3 C24 119.5(4) . .
C23 N3 C24 119.3(4) . .
N3 C19 C20 120.1(5) . .
N3 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 119.7(5) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 118.8(5) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 120.0(5) . .
C23 C22 Br3B 122.2(9) . .
C21 C22 Br3B 117.7(9) . .
C23 C22 Br3A 117.6(5) . .
C21 C22 Br3A 122.3(5) . .
N3 C23 C22 120.1(4) . .
N3 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
N3 C24 C25 111.5(4) . .
N3 C24 H24A 109.3 . .
C25 C24 H24A 109.3 . .
N3 C24 H24B 109.3 . .
C25 C24 H24B 109.3 . .
H24A C24 H24B 108.0 . .
C24 C25 C26 111.2(4) . .
C24 C25 H25A 109.4 . .
C26 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
C26 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
C27 C26 C25 112.8(5) . .
C27 C26 H26A 109.0 . .
C25 C26 H26A 109.0 . .
C27 C26 H26B 109.0 . .
C25 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C28 N4 C32 121.8(4) . .
C28 N4 C33 119.2(4) . .
C32 N4 C33 119.0(4) . .
N4 C28 C29 120.3(4) . .
N4 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.7(4) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C31 118.4(4) . .
C29 C30 H30 120.8 . .
C31 C30 H30 120.8 . .
C32 C31 C30 120.9(4) . .
C32 C31 Br4 118.7(3) . .
C30 C31 Br4 120.3(4) . .
N4 C32 C31 118.8(4) . .
N4 C32 H32 120.6 . .
C31 C32 H32 120.6 . .
N4 C33 C34 112.0(4) . .
N4 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
N4 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 C35 109.5(4) . .
C33 C34 H34A 109.8 . .
C35 C34 H34A 109.8 . .
C33 C34 H34B 109.8 . .
C35 C34 H34B 109.8 . .
H34A C34 H34B 108.2 . .
C36 C35 C34 113.7(4) . .
C36 C35 H35A 108.8 . .
C34 C35 H35A 108.8 . .
C36 C35 H35B 108.8 . .
C34 C35 H35B 108.8 . .
H35A C35 H35B 107.7 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 C38 179.5(8) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N6 C39 C40 179.7(9) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu2B 2.453(17) .
I1 Cu2A 2.528(8) .
I1 Cu1 2.6151(7) .
I2 Cu2A 2.657(6) .
I2 Cu2B 2.674(12) .
I2 Cu3 2.6858(7) .
I3 Cu3 2.5414(7) .
I3 Cu4 2.6526(7) .
I4 Cu4 2.6455(7) .
I4 Cu5 2.6594(7) 2_655
I4 Cu1 2.6697(7) 2_645
I5 Cu5 2.6679(7) .
I5 Cu1 2.6982(7) 2_645
I5 Cu3 2.7167(7) 2_645
I5 Cu2B 2.930(19) 2_645
I5 Cu2A 3.023(8) 2_645
I6 Cu5 2.6528(7) .
I6 Cu4 2.6639(7) .
I6 Cu1 2.6640(7) 2_645
I7 Cu5 2.6699(7) .
I7 Cu2A 2.676(8) 2_645
I7 Cu4 2.7287(7) 2_645
I7 Cu3 2.8047(7) 2_645
I7 Cu2B 2.83(3) 2_645
Cu1 I6 2.6641(7) 2_655
Cu1 I4 2.6697(7) 2_655
Cu1 I5 2.6981(7) 2_655
Cu1 Cu2B 2.76(2) .
Cu1 Cu4 2.8283(8) 2_655
Cu1 Cu2A 2.866(9) .
Cu1 Cu5 2.9079(9) 2_655
Cu2A Cu3 2.479(7) .
Cu2A I7 2.676(8) 2_655
Cu2A Cu5 2.990(7) 2_655
Cu2A I5 3.023(8) 2_655
Cu2B Cu3 2.526(15) .
Cu2B I7 2.83(3) 2_655
Cu2B I5 2.930(19) 2_655
Cu2B Cu5 3.021(14) 2_655
Cu3 I5 2.7168(7) 2_655
Cu3 Cu4 2.7598(8) .
Cu3 I7 2.8047(7) 2_655
Cu3 Cu5 2.9168(9) 2_655
Cu4 I7 2.7286(7) 2_655
Cu4 Cu1 2.8283(8) 2_645
Cu4 Cu5 2.9191(8) 2_655
Cu5 I4 2.6594(7) 2_645
Cu5 Cu1 2.9079(9) 2_645
Cu5 Cu3 2.9168(9) 2_645
Cu5 Cu4 2.9192(8) 2_645
Cu5 Cu2A 2.990(7) 2_645
Cu5 Cu2B 3.021(14) 2_645
I8 Cu8 2.6498(7) .
I8 Cu6 2.6578(7) .
I8 Cu10 2.6622(7) 2_545
I9 Cu8 2.6706(7) .
I9 Cu9A 2.693(5) .
I9 Cu6 2.7099(7) .
I9 Cu7 2.8169(7) .
I10 Cu7 2.5268(7) .
I10 Cu6 2.6610(7) .
I11 Cu9B 2.56(2) .
I11 Cu7 2.6792(7) .
I11 Cu9A 2.682(2) .
I12 Cu8 2.6855(7) .
I12 Cu10 2.6931(7) .
I12 Cu7 2.7085(7) .
I12 Cu9B 2.74(3) .
I12 Cu9A 2.959(3) .
I13 Cu8 2.6599(7) .
I13 Cu10 2.6777(7) .
I13 Cu6 2.6847(7) 2
I14 Cu9B 2.48(2) .
I14 Cu9A 2.5099(15) .
I14 Cu10 2.6205(7) .
Cu6 I13 2.6847(7) 2_545
Cu6 Cu10 2.7775(8) 2_545
Cu6 Cu7 2.7996(8) .
Cu6 Cu8 2.8747(9) .
Cu7 Cu9A 2.4782(14) .
Cu7 Cu9B 2.52(2) .
Cu7 Cu8 2.9840(9) .
Cu9A Cu10 2.802(2) .
Cu9B Cu10 2.70(2) .
Cu10 I8 2.6622(7) 2
Cu10 Cu6 2.7775(8) 2
Br1A C4 1.931(11) .
Br1B C4 1.844(12) .
N1 C1 1.341(6) .
N1 C5 1.355(6) .
N1 C6 1.485(6) .
C1 C2 1.383(7) .
C1 H1 0.9500 .
C2 C3 1.382(7) .
C2 H2 0.9500 .
C3 C4 1.374(7) .
C3 H3 0.9500 .
C4 C5 1.372(7) .
C5 H5 0.9500 .
C6 C7 1.513(6) .
C6 H6A 0.9900 .
C6 H6AB 0.9900 .
C7 C8 1.532(6) .
C7 H7A 0.9900 .
C7 H7AB 0.9900 .
C8 C9 1.506(7) .
C8 H8A 0.9900 .
C8 H8AB 0.9900 .
C9 H9A 0.9800 .
C9 H9AB 0.9800 .
C9 H9AC 0.9800 .
Br2 C13 1.890(5) .
N2 C10 1.342(6) .
N2 C14 1.349(6) .
N2 C15 1.490(6) .
C10 C11 1.378(7) .
C10 H10 0.9500 .
C11 C12 1.385(6) .
C11 H11 0.9500 .
C12 C13 1.383(7) .
C12 H12 0.9500 .
C13 C14 1.389(7) .
C14 H14 0.9500 .
C15 C16 1.524(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.529(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.523(8) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
Br3A C22 1.906(8) .
Br3B C22 1.836(16) .
N3 C19 1.336(6) .
N3 C23 1.349(6) .
N3 C24 1.488(6) .
C19 C20 1.381(8) .
C19 H19 0.9500 .
C20 C21 1.376(8) .
C20 H20 0.9500 .
C21 C22 1.382(7) .
C21 H21 0.9500 .
C22 C23 1.366(7) .
C23 H23 0.9500 .
C24 C25 1.503(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.535(7) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.515(8) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
Br4 C31 1.894(4) .
N4 C28 1.340(6) .
N4 C32 1.354(6) .
N4 C33 1.491(6) .
C28 C29 1.380(7) .
C28 H28 0.9500 .
C29 C30 1.384(6) .
C29 H29 0.9500 .
C30 C31 1.384(7) .
C30 H30 0.9500 .
C31 C32 1.378(7) .
C32 H32 0.9500 .
C33 C34 1.504(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.528(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.509(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
N5 C37 1.137(8) .
C37 C38 1.457(9) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
N6 C39 1.120(8) .
C39 C40 1.441(8) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 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
C1 H1 I11 0.95 3.16 3.765(5) 122.9 4_566
C2 H2 I13 0.95 3.05 3.791(5) 136.0 3_566
C5 H5 I3 0.95 3.27 4.070(5) 143.4 4_576
C6 H6A Br3A 0.99 3.07 3.891(8) 141.7 4_566
C6 H6AB I3 0.99 3.25 4.124(5) 148.0 4_576
C7 H7A N6 0.99 2.64 3.568(8) 155.8 .
C7 H7AB I11 0.99 3.29 4.131(5) 143.4 4_566
C11 H11 I9 0.95 3.14 3.656(5) 115.8 2
C11 H11 I12 0.95 3.11 3.848(5) 135.5 .
C12 H12 I14 0.95 3.23 4.120(5) 157.6 2
C14 H14 I11 0.95 3.32 4.186(5) 152.0 4_566
C15 H15B I11 0.99 3.33 4.112(5) 137.3 4_566
C15 H15B I14 0.99 3.03 3.747(5) 130.5 4_566
C16 H16B I10 0.99 3.25 3.896(5) 124.3 .
C19 H19 I2 0.95 3.05 3.704(5) 127.4 .
C20 H20 I6 0.95 3.04 3.828(5) 141.0 .
C20 H20 I7 0.95 3.32 3.921(6) 123.1 2_655
C23 H23 I10 0.95 3.20 4.124(5) 163.4 .
C24 H24A I12 0.99 3.26 4.129(5) 147.8 .
C28 H28 I5 0.95 3.25 3.899(4) 126.8 3_666
C29 H29 I5 0.95 3.18 3.857(5) 129.9 3_666
C29 H29 I6 0.95 3.32 4.001(5) 130.3 4_566
C30 H30 I1 0.95 3.26 4.159(5) 159.3 3_666
C33 H33A I1 0.99 2.95 3.855(5) 153.1 .
C34 H34B I2 0.99 3.31 3.954(5) 124.5 .
C38 H38B I1 0.98 3.15 4.052(6) 154.0 3_666
C38 H38C Br3B 0.98 3.13 3.85(2) 131.6 .
C40 H40B I14 0.98 3.25 4.101(6) 146.5 4_576
C40 H40C I14 0.98 2.95 3.854(5) 153.7 2
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
C5 N1 C1 C2 2.4(7)
C6 N1 C1 C2 -178.9(5)
N1 C1 C2 C3 -0.3(8)
C1 C2 C3 C4 -1.5(8)
C2 C3 C4 C5 1.4(8)
C2 C3 C4 Br1B 179.7(8)
C2 C3 C4 Br1A -173.4(5)
C1 N1 C5 C4 -2.5(7)
C6 N1 C5 C4 178.8(4)
C3 C4 C5 N1 0.6(7)
Br1B C4 C5 N1 -177.7(8)
Br1A C4 C5 N1 175.8(4)
C1 N1 C6 C7 107.7(5)
C5 N1 C6 C7 -73.5(5)
N1 C6 C7 C8 178.3(4)
C6 C7 C8 C9 61.4(6)
C14 N2 C10 C11 0.9(7)
C15 N2 C10 C11 -178.5(4)
N2 C10 C11 C12 -1.2(7)
C10 C11 C12 C13 1.1(7)
C11 C12 C13 C14 -0.7(7)
C11 C12 C13 Br2 -178.5(4)
C10 N2 C14 C13 -0.6(7)
C15 N2 C14 C13 178.9(4)
C12 C13 C14 N2 0.5(7)
Br2 C13 C14 N2 178.3(3)
C10 N2 C15 C16 79.6(5)
C14 N2 C15 C16 -99.8(5)
N2 C15 C16 C17 178.8(4)
C15 C16 C17 C18 169.8(4)
C23 N3 C19 C20 -3.0(8)
C24 N3 C19 C20 177.1(5)
N3 C19 C20 C21 1.2(9)
C19 C20 C21 C22 1.3(9)
C20 C21 C22 C23 -2.1(8)
C20 C21 C22 Br3B 179.5(10)
C20 C21 C22 Br3A 175.1(5)
C19 N3 C23 C22 2.1(7)
C24 N3 C23 C22 -177.9(4)
C21 C22 C23 N3 0.4(7)
Br3B C22 C23 N3 178.8(10)
Br3A C22 C23 N3 -176.9(4)
C19 N3 C24 C25 -114.7(5)
C23 N3 C24 C25 65.4(6)
N3 C24 C25 C26 174.9(4)
C24 C25 C26 C27 175.8(5)
C32 N4 C28 C29 -1.2(7)
C33 N4 C28 C29 178.1(4)
N4 C28 C29 C30 2.3(7)
C28 C29 C30 C31 -1.9(7)
C29 C30 C31 C32 0.6(7)
C29 C30 C31 Br4 -179.4(3)
C28 N4 C32 C31 -0.1(7)
C33 N4 C32 C31 -179.5(4)
C30 C31 C32 N4 0.4(7)
Br4 C31 C32 N4 -179.6(3)
C28 N4 C33 C34 -85.5(5)
C32 N4 C33 C34 93.9(5)
N4 C33 C34 C35 -177.9(4)
C33 C34 C35 C36 175.5(5)
