#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/26/2222676.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222676
loop_
_publ_author_name
'Yang, Shuying'
'Li, Yuebao'
'Cui, Yujie'
'Pan, Jianguo'
_publ_section_title
;
 A new coordination tetramer of copper(I) iodide and
 benzyldimethylamine:
 tetra-μ₃-iodido-tetrakis[(benzyldimethylamine-κN)copper(I)]
;
_journal_coeditor_code           FJ2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m906
_journal_paper_doi               10.1107/S1600536809026208
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu4 I4 (C9 H13 N)4]'
_chemical_formula_moiety         'C36 H52 Cu4 I4 N4'
_chemical_formula_sum            'C36 H52 Cu4 I4 N4'
_chemical_formula_weight         1302.58
_chemical_name_systematic
;
tetra-μ₃-iodido-tetrakis[(benzyldimethylamine-κN)copper(I)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.758(4)
_cell_length_b                   11.544(2)
_cell_length_c                   21.540(4)
_cell_measurement_reflns_used    40151
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.99
_cell_volume                     4346.4(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40151
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.801
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.767
_refine_diff_density_min         -0.936
_refine_ls_extinction_coef       0.00015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9884
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+6.5262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                8944
_reflns_number_total             9884
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fj2223.cif
_cod_data_source_block           I
_cod_original_cell_volume        4346.3(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222676
_cod_database_fobs_code          2222676
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 -0.00846(2) 0.35843(3) 0.16475(2) 0.01613(9) Uani d . 1 . .
Cu Cu2 0.12653(2) 0.45686(3) 0.18503(2) 0.01504(9) Uani d . 1 . .
Cu Cu3 0.05779(2) 0.42114(3) 0.289283(19) 0.01594(9) Uani d . 1 . .
Cu Cu4 0.00552(2) 0.58059(3) 0.20498(2) 0.01611(9) Uani d . 1 . .
I I1 0.020897(11) 0.530945(17) 0.088571(10) 0.01611(6) Uani d . 1 . .
I I2 -0.093901(11) 0.439045(17) 0.247110(10) 0.01551(6) Uani d . 1 . .
I I3 0.144530(11) 0.610927(17) 0.278368(10) 0.01425(5) Uani d . 1 . .
I I4 0.110408(11) 0.244188(17) 0.230246(10) 0.01544(6) Uani d . 1 . .
C C1 -0.1133(2) 0.1608(3) 0.14134(18) 0.0230(7) Uani d . 1 . .
H H1A -0.1468 0.1099 0.1140 0.034 Uiso calc R 1 . .
H H1B -0.1415 0.1990 0.1695 0.034 Uiso calc R 1 . .
H H1C -0.0724 0.1166 0.1653 0.034 Uiso calc R 1 . .
C C2 -0.14480(18) 0.3176(3) 0.06819(17) 0.0218(7) Uani d . 1 . .
H H2A -0.1784 0.2680 0.0401 0.033 Uiso calc R 1 . .
H H2B -0.1248 0.3767 0.0443 0.033 Uiso calc R 1 . .
H H2C -0.1727 0.3529 0.0975 0.033 Uiso calc R 1 . .
C C3 -0.03673(17) 0.1916(3) 0.05871(16) 0.0170(7) Uani d . 1 . .
H H3A 0.0047 0.1479 0.0834 0.020 Uiso calc R 1 . .
H H3B -0.0140 0.2515 0.0364 0.020 Uiso calc R 1 . .
C C4 -0.08217(17) 0.1108(3) 0.01039(16) 0.0172(7) Uani d . 1 . .
C C5 -0.0909(2) -0.0059(3) 0.02337(18) 0.0212(7) Uani d . 1 . .
H H5A -0.0688 -0.0356 0.0625 0.025 Uiso calc R 1 . .
C C6 -0.13257(19) -0.0788(3) -0.02167(18) 0.0237(8) Uani d . 1 . .
H H6A -0.1385 -0.1565 -0.0122 0.028 Uiso calc R 1 . .
C C7 -0.16496(19) -0.0367(3) -0.08022(18) 0.0239(8) Uani d . 1 . .
H H7A -0.1924 -0.0859 -0.1102 0.029 Uiso calc R 1 . .
C C8 -0.15646(19) 0.0791(3) -0.09414(18) 0.0232(8) Uani d . 1 . .
H H8A -0.1783 0.1081 -0.1335 0.028 Uiso calc R 1 . .
C C9 -0.11522(18) 0.1522(3) -0.04909(17) 0.0200(7) Uani d . 1 . .
H H9A -0.1096 0.2298 -0.0588 0.024 Uiso calc R 1 . .
C C11 0.29409(18) 0.4446(3) 0.20081(17) 0.0192(7) Uani d . 1 . .
H H11A 0.3412 0.4481 0.1849 0.029 Uiso calc R 1 . .
H H11B 0.2889 0.3695 0.2187 0.029 Uiso calc R 1 . .
H H11C 0.2943 0.5028 0.2327 0.029 Uiso calc R 1 . .
C C12 0.2371(2) 0.5829(3) 0.12264(17) 0.0207(7) Uani d . 1 . .
H H12A 0.2836 0.5870 0.1058 0.031 Uiso calc R 1 . .
H H12B 0.2385 0.6392 0.1556 0.031 Uiso calc R 1 . .
H H12C 0.1943 0.5985 0.0897 0.031 Uiso calc R 1 . .
C C13 0.2257(2) 0.3751(3) 0.09826(17) 0.0221(7) Uani d . 1 . .
H H13A 0.1764 0.3808 0.0707 0.027 Uiso calc R 1 . .
H H13B 0.2283 0.2996 0.1182 0.027 Uiso calc R 1 . .
C C14 0.2872(2) 0.3810(3) 0.05807(18) 0.0266(8) Uani d . 1 . .
C C15 0.2717(3) 0.4335(4) -0.0012(2) 0.0582(16) Uani d . 1 . .
H H15A 0.2229 0.4620 -0.0160 0.070 Uiso calc R 1 . .
C C16 0.3270(4) 0.4439(5) -0.0382(3) 0.0761(19) Uani d U 1 . .
H H16A 0.3156 0.4807 -0.0771 0.091 Uiso calc R 1 . .
C C17 0.3996(4) 0.4000(4) -0.0177(3) 0.0686(18) Uani d U 1 . .
H H17A 0.4370 0.4071 -0.0428 0.082 Uiso calc R 1 . .
C C18 0.4163(3) 0.3456(4) 0.0402(2) 0.0439(11) Uani d . 1 . .
H H18A 0.4649 0.3157 0.0543 0.053 Uiso calc R 1 . .
C C19 0.3596(2) 0.3359(3) 0.07735(19) 0.0281(8) Uani d . 1 . .
H H19A 0.3709 0.2981 0.1160 0.034 Uiso calc R 1 . .
C C21 0.0141(2) 0.3227(3) 0.40695(18) 0.0243(8) Uani d . 1 . .
H H21A 0.0179 0.3227 0.4520 0.036 Uiso calc R 1 . .
H H21B 0.0306 0.2491 0.3935 0.036 Uiso calc R 1 . .
H H21C -0.0381 0.3361 0.3874 0.036 Uiso calc R 1 . .
C C22 0.03421(19) 0.5276(3) 0.40854(17) 0.0207(7) Uani d . 1 . .
H H22A 0.0360 0.5268 0.4533 0.031 Uiso calc R 1 . .
H H22B -0.0176 0.5391 0.3875 0.031 Uiso calc R 1 . .
H H22C 0.0657 0.5893 0.3977 0.031 Uiso calc R 1 . .
C C23 0.14486(18) 0.3971(3) 0.41885(17) 0.0217(7) Uani d . 1 . .
H H23A 0.1753 0.4590 0.4054 0.026 Uiso calc R 1 . .
H H23B 0.1625 0.3249 0.4034 0.026 Uiso calc R 1 . .
C C24 0.15991(19) 0.3937(3) 0.49034(18) 0.0249(8) Uani d . 1 . .
C C25 0.17937(19) 0.4938(4) 0.52562(19) 0.0316(9) Uani d . 1 . .
H H25A 0.1844 0.5634 0.5050 0.038 Uiso calc R 1 . .
C C26 0.1913(2) 0.4913(4) 0.5908(2) 0.0378(10) Uani d . 1 . .
H H26A 0.2045 0.5587 0.6137 0.045 Uiso calc R 1 . .
C C27 0.1834(2) 0.3883(5) 0.6217(2) 0.0398(11) Uani d . 1 . .
H H27A 0.1906 0.3869 0.6656 0.048 Uiso calc R 1 . .
C C28 0.1650(2) 0.2878(4) 0.58806(19) 0.0362(10) Uani d . 1 . .
H H28A 0.1604 0.2185 0.6091 0.043 Uiso calc R 1 . .
C C29 0.1533(2) 0.2902(4) 0.52248(18) 0.0295(9) Uani d . 1 . .
H H29A 0.1409 0.2222 0.4998 0.035 Uiso calc R 1 . .
C C31 0.0059(2) 0.8294(3) 0.17982(18) 0.0238(8) Uani d . 1 . .
H H31A -0.0159 0.9056 0.1787 0.036 Uiso calc R 1 . .
H H31B 0.0122 0.8073 0.1381 0.036 Uiso calc R 1 . .
H H31C 0.0549 0.8294 0.2072 0.036 Uiso calc R 1 . .
C C32 -0.1203(2) 0.7451(3) 0.16079(18) 0.0246(8) Uani d . 1 . .
H H32A -0.1433 0.8204 0.1604 0.037 Uiso calc R 1 . .
H H32B -0.1531 0.6888 0.1752 0.037 Uiso calc R 1 . .
H H32C -0.1130 0.7255 0.1189 0.037 Uiso calc R 1 . .
C C33 -0.05426(19) 0.7741(3) 0.26976(16) 0.0186(7) Uani d . 1 . .
H H33A -0.0045 0.7671 0.2966 0.022 Uiso calc R 1 . .
H H33B -0.0875 0.7164 0.2835 0.022 Uiso calc R 1 . .
C C34 -0.08608(19) 0.8926(3) 0.28009(16) 0.0171(7) Uani d . 1 . .
C C35 -0.03778(19) 0.9878(3) 0.29292(18) 0.0224(7) Uani d . 1 . .
H H35A 0.0147 0.9775 0.2960 0.027 Uiso calc R 1 . .
C C36 -0.0660(2) 1.0976(3) 0.30126(18) 0.0233(8) Uani d . 1 . .
H H36A -0.0328 1.1603 0.3088 0.028 Uiso calc R 1 . .
C C37 -0.1438(2) 1.1136(3) 0.29828(17) 0.0220(7) Uani d . 1 . .
H H37A -0.1629 1.1869 0.3045 0.026 Uiso calc R 1 . .
C C38 -0.19297(19) 1.0205(3) 0.28603(17) 0.0214(7) Uani d . 1 . .
H H38A -0.2453 1.0312 0.2839 0.026 Uiso calc R 1 . .
C C39 -0.16446(19) 0.9105(3) 0.27686(17) 0.0189(7) Uani d . 1 . .
H H39A -0.1980 0.8484 0.2685 0.023 Uiso calc R 1 . .
N N1 -0.08119(14) 0.2486(2) 0.10298(13) 0.0157(6) Uani d . 1 . .
N N2 0.22903(15) 0.4653(2) 0.14853(13) 0.0158(6) Uani d . 1 . .
N N3 0.06292(15) 0.4150(2) 0.38841(13) 0.0162(6) Uani d . 1 . .
N N4 -0.04546(15) 0.7461(2) 0.20371(13) 0.0171(6) Uani 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 0.0033 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 Cu2 . . 143.85(8) ?
N1 Cu1 I4 . . 112.06(8) ?
Cu2 Cu1 I4 . . 60.74(2) ?
N1 Cu1 I1 . . 102.92(8) ?
Cu2 Cu1 I1 . . 60.68(2) ?
I4 Cu1 I1 . . 117.89(2) ?
N1 Cu1 I2 . . 105.65(8) ?
Cu2 Cu1 I2 . . 110.21(2) ?
I4 Cu1 I2 . . 107.88(2) ?
I1 Cu1 I2 . . 109.76(2) ?
N1 Cu1 Cu4 . . 141.67(7) ?
Cu2 Cu1 Cu4 . . 60.368(17) ?
I4 Cu1 Cu4 . . 106.24(2) ?
I1 Cu1 Cu4 . . 58.436(18) ?
I2 Cu1 Cu4 . . 59.485(14) ?
N1 Cu1 Cu3 . . 149.25(8) ?
Cu2 Cu1 Cu3 . . 60.99(3) ?
I4 Cu1 Cu3 . . 57.82(2) ?
I1 Cu1 Cu3 . . 107.241(19) ?
I2 Cu1 Cu3 . . 58.36(2) ?
Cu4 Cu1 Cu3 . . 56.893(14) ?
N2 Cu2 Cu1 . . 141.53(8) ?
N2 Cu2 I3 . . 104.72(8) ?
Cu1 Cu2 I3 . . 113.60(3) ?
N2 Cu2 I4 . . 109.47(7) ?
Cu1 Cu2 I4 . . 60.592(18) ?
I3 Cu2 I4 . . 110.16(2) ?
N2 Cu2 Cu4 . . 143.63(7) ?
Cu1 Cu2 Cu4 . . 61.40(2) ?
I3 Cu2 Cu4 . . 60.99(2) ?
I4 Cu2 Cu4 . . 106.90(2) ?
N2 Cu2 I1 . . 103.19(8) ?
Cu1 Cu2 I1 . . 60.96(2) ?
I3 Cu2 I1 . . 110.28(2) ?
I4 Cu2 I1 . . 118.005(16) ?
Cu4 Cu2 I1 . . 58.845(19) ?
N2 Cu2 Cu3 . . 147.38(8) ?
Cu1 Cu2 Cu3 . . 63.21(3) ?
I3 Cu2 Cu3 . . 59.886(17) ?
I4 Cu2 Cu3 . . 58.490(13) ?
Cu4 Cu2 Cu3 . . 57.88(2) ?
I1 Cu2 Cu3 . . 109.12(2) ?
N3 Cu3 Cu4 . . 131.57(8) ?
N3 Cu3 I4 . . 119.92(7) ?
Cu4 Cu3 I4 . . 108.51(2) ?
N3 Cu3 I2 . . 101.81(8) ?
Cu4 Cu3 I2 . . 60.31(2) ?
I4 Cu3 I2 . . 108.19(2) ?
N3 Cu3 I3 . . 100.94(8) ?
Cu4 Cu3 I3 . . 60.84(2) ?
I4 Cu3 I3 . . 109.03(2) ?
I2 Cu3 I3 . . 117.263(17) ?
N3 Cu3 Cu2 . . 150.92(7) ?
Cu4 Cu3 Cu2 . . 59.313(18) ?
I4 Cu3 Cu2 . . 58.983(17) ?
I2 Cu3 Cu2 . . 105.82(3) ?
I3 Cu3 Cu2 . . 58.072(16) ?
N3 Cu3 Cu1 . . 152.01(7) ?
Cu4 Cu3 Cu1 . . 59.22(2) ?
I4 Cu3 Cu1 . . 58.159(17) ?
I2 Cu3 Cu1 . . 58.38(3) ?
I3 Cu3 Cu1 . . 105.80(2) ?
Cu2 Cu3 Cu1 . . 55.798(19) ?
N4 Cu4 I1 . . 107.50(8) ?
N4 Cu4 Cu3 . . 137.59(8) ?
I1 Cu4 Cu3 . . 114.89(2) ?
N4 Cu4 Cu2 . . 146.59(8) ?
I1 Cu4 Cu2 . . 60.66(3) ?
Cu3 Cu4 Cu2 . . 62.81(2) ?
N4 Cu4 I2 . . 104.45(8) ?
I1 Cu4 I2 . . 112.03(2) ?
Cu3 Cu4 I2 . . 60.92(2) ?
Cu2 Cu4 I2 . . 108.94(2) ?
N4 Cu4 Cu1 . . 147.00(8) ?
I1 Cu4 Cu1 . . 60.494(14) ?
Cu3 Cu4 Cu1 . . 63.89(2) ?
Cu2 Cu4 Cu1 . . 58.236(17) ?
I2 Cu4 Cu1 . . 60.089(18) ?
N4 Cu4 I3 . . 103.60(7) ?
I1 Cu4 I3 . . 110.30(3) ?
Cu3 Cu4 I3 . . 60.95(2) ?
Cu2 Cu4 I3 . . 59.205(17) ?
I2 Cu4 I3 . . 117.93(2) ?
Cu1 Cu4 I3 . . 109.405(17) ?
Cu4 I1 Cu2 . . 60.49(2) ?
Cu4 I1 Cu1 . . 61.070(17) ?
Cu2 I1 Cu1 . . 58.366(16) ?
Cu4 I2 Cu3 . . 58.773(17) ?
Cu4 I2 Cu1 . . 60.43(2) ?
Cu3 I2 Cu1 . . 63.26(2) ?
Cu2 I3 Cu4 . . 59.81(2) ?
Cu2 I3 Cu3 . . 62.04(2) ?
Cu4 I3 Cu3 . . 58.208(14) ?
Cu3 I4 Cu1 . . 64.025(19) ?
Cu3 I4 Cu2 . . 62.53(2) ?
Cu1 I4 Cu2 . . 58.665(15) ?
N1 C1 H1A . . 109.5 ?
N1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
N1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 H2A . . 109.5 ?
N1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
N1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
N1 C3 C4 . . 115.5(2) ?
N1 C3 H3A . . 108.4 ?
C4 C3 H3A . . 108.4 ?
N1 C3 H3B . . 108.4 ?
C4 C3 H3B . . 108.4 ?
H3A C3 H3B . . 107.5 ?
C5 C4 C9 . . 118.2(3) ?
C5 C4 C3 . . 121.5(3) ?
C9 C4 C3 . . 120.4(3) ?
C4 C5 C6 . . 120.6(3) ?
C4 C5 H5A . . 119.7 ?
C6 C5 H5A . . 119.7 ?
C7 C6 C5 . . 120.5(3) ?
C7 C6 H6A . . 119.7 ?
C5 C6 H6A . . 119.7 ?
C6 C7 C8 . . 119.6(3) ?
C6 C7 H7A . . 120.2 ?
C8 C7 H7A . . 120.2 ?
C7 C8 C9 . . 119.9(3) ?
C7 C8 H8A . . 120.1 ?
C9 C8 H8A . . 120.1 ?
C8 C9 C4 . . 121.1(3) ?
C8 C9 H9A . . 119.4 ?
C4 C9 H9A . . 119.4 ?
N2 C11 H11A . . 109.5 ?
N2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
N2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N2 C12 H12A . . 109.5 ?
N2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 C14 . . 116.4(3) ?
N2 C13 H13A . . 108.2 ?
C14 C13 H13A . . 108.2 ?
N2 C13 H13B . . 108.2 ?
C14 C13 H13B . . 108.2 ?
H13A C13 H13B . . 107.3 ?
C19 C14 C15 . . 117.5(4) ?
C19 C14 C13 . . 122.7(3) ?
C15 C14 C13 . . 119.9(4) ?
C16 C15 C14 . . 121.5(5) ?
C16 C15 H15A . . 119.3 ?
C14 C15 H15A . . 119.3 ?
C15 C16 C17 . . 120.3(5) ?
C15 C16 H16A . . 119.8 ?
C17 C16 H16A . . 119.8 ?
C18 C17 C16 . . 119.5(5) ?
C18 C17 H17A . . 120.2 ?
C16 C17 H17A . . 120.2 ?
C17 C18 C19 . . 119.5(5) ?
C17 C18 H18A . . 120.2 ?
C19 C18 H18A . . 120.2 ?
C14 C19 C18 . . 121.6(4) ?
C14 C19 H19A . . 119.2 ?
C18 C19 H19A . . 119.2 ?
N3 C21 H21A . . 109.5 ?
N3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
N3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C22 H22A . . 109.5 ?
N3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
N3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
N3 C23 C24 . . 115.5(3) ?
N3 C23 H23A . . 108.4 ?
C24 C23 H23A . . 108.4 ?
N3 C23 H23B . . 108.4 ?
C24 C23 H23B . . 108.4 ?
H23A C23 H23B . . 107.5 ?
C25 C24 C29 . . 118.3(4) ?
C25 C24 C23 . . 121.0(4) ?
C29 C24 C23 . . 120.7(4) ?
C26 C25 C24 . . 121.0(4) ?
C26 C25 H25A . . 119.5 ?
C24 C25 H25A . . 119.5 ?
C25 C26 C27 . . 119.9(4) ?
C25 C26 H26A . . 120.1 ?
C27 C26 H26A . . 120.1 ?
C28 C27 C26 . . 120.4(4) ?
C28 C27 H27A . . 119.8 ?
C26 C27 H27A . . 119.8 ?
C27 C28 C29 . . 119.8(4) ?
C27 C28 H28A . . 120.1 ?
C29 C28 H28A . . 120.1 ?
C28 C29 C24 . . 120.7(4) ?
C28 C29 H29A . . 119.7 ?
C24 C29 H29A . . 119.7 ?
N4 C31 H31A . . 109.5 ?
N4 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
N4 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N4 C32 H32A . . 109.5 ?
N4 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N4 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N4 C33 C34 . . 116.2(3) ?
N4 C33 H33A . . 108.2 ?
C34 C33 H33A . . 108.2 ?
N4 C33 H33B . . 108.2 ?
C34 C33 H33B . . 108.2 ?
H33A C33 H33B . . 107.4 ?
C35 C34 C39 . . 117.8(3) ?
C35 C34 C33 . . 120.7(3) ?
C39 C34 C33 . . 121.5(3) ?
C36 C35 C34 . . 121.6(3) ?
C36 C35 H35A . . 119.2 ?
C34 C35 H35A . . 119.2 ?
C37 C36 C35 . . 119.8(3) ?
C37 C36 H36A . . 120.1 ?
C35 C36 H36A . . 120.1 ?
C38 C37 C36 . . 119.8(3) ?
C38 C37 H37A . . 120.1 ?
C36 C37 H37A . . 120.1 ?
C37 C38 C39 . . 120.2(3) ?
C37 C38 H38A . . 119.9 ?
C39 C38 H38A . . 119.9 ?
C38 C39 C34 . . 120.8(3) ?
C38 C39 H39A . . 119.6 ?
C34 C39 H39A . . 119.6 ?
C2 N1 C1 . . 108.5(3) ?
C2 N1 C3 . . 110.9(3) ?
C1 N1 C3 . . 110.7(3) ?
C2 N1 Cu1 . . 108.97(19) ?
C1 N1 Cu1 . . 108.2(2) ?
C3 N1 Cu1 . . 109.50(18) ?
C12 N2 C11 . . 108.6(3) ?
C12 N2 C13 . . 111.0(3) ?
C11 N2 C13 . . 111.3(3) ?
C12 N2 Cu2 . . 109.2(2) ?
C11 N2 Cu2 . . 108.5(2) ?
C13 N2 Cu2 . . 108.2(2) ?
C21 N3 C22 . . 107.7(3) ?
C21 N3 C23 . . 110.7(3) ?
C22 N3 C23 . . 110.4(3) ?
C21 N3 Cu3 . . 112.0(2) ?
C22 N3 Cu3 . . 107.9(2) ?
C23 N3 Cu3 . . 108.1(2) ?
C32 N4 C31 . . 109.2(3) ?
C32 N4 C33 . . 111.3(3) ?
C31 N4 C33 . . 111.4(3) ?
C32 N4 Cu4 . . 109.7(2) ?
C31 N4 Cu4 . . 107.7(2) ?
C33 N4 Cu4 . . 107.49(19) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.107(3) y
Cu1 Cu2 . 2.6189(7) ?
Cu1 I4 . 2.6711(8) y
Cu1 I1 . 2.6892(6) y
Cu1 I2 . 2.6953(8) y
Cu1 Cu4 . 2.7043(7) ?
Cu1 Cu3 . 2.8266(9) ?
Cu2 N2 . 2.108(3) y
Cu2 I3 . 2.6609(6) y
Cu2 I4 . 2.6750(6) y
Cu2 Cu4 . 2.6774(7) ?
Cu2 I1 . 2.6819(9) y
Cu2 Cu3 . 2.7694(9) ?
Cu3 N3 . 2.122(3) y
Cu3 Cu4 . 2.6368(7) ?
Cu3 I4 . 2.6611(6) y
Cu3 I2 . 2.6947(8) y
Cu3 I3 . 2.7121(6) y
Cu4 N4 . 2.112(3) y
Cu4 I1 . 2.6328(7) y
Cu4 I2 . 2.6788(6) y
Cu4 I3 . 2.7090(10) y
C1 N1 . 1.484(4) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 N1 . 1.474(4) ?
C2 H2A . 0.9600 ?
C2 H2B . 0.9600 ?
C2 H2C . 0.9600 ?
C3 N1 . 1.494(4) ?
C3 C4 . 1.519(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.391(5) ?
C4 C9 . 1.396(5) ?
C5 C6 . 1.394(5) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.379(5) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.385(5) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.392(5) ?
C8 H8A . 0.9300 ?
C9 H9A . 0.9300 ?
C11 N2 . 1.484(4) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 N2 . 1.483(4) ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N2 . 1.496(4) ?
C13 C14 . 1.510(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C19 . 1.381(5) ?
C14 C15 . 1.396(6) ?
C15 C16 . 1.374(8) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.383(9) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.381(7) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.397(6) ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9300 ?
C21 N3 . 1.473(4) ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 N3 . 1.488(4) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 N3 . 1.501(4) ?
C23 C24 . 1.516(5) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.393(6) ?
C24 C29 . 1.396(5) ?
C25 C26 . 1.382(6) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.382(7) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.377(7) ?
C27 H27A . 0.9300 ?
C28 C29 . 1.391(5) ?
C28 H28A . 0.9300 ?
C29 H29A . 0.9300 ?
C31 N4 . 1.480(4) ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 N4 . 1.479(4) ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 N4 . 1.494(4) ?
C33 C34 . 1.510(4) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C35 . 1.392(5) ?
C34 C39 . 1.397(5) ?
C35 C36 . 1.386(5) ?
C35 H35A . 0.9300 ?
C36 C37 . 1.384(5) ?
C36 H36A . 0.9300 ?
C37 C38 . 1.380(5) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.393(5) ?
C38 H38A . 0.9300 ?
C39 H39A . 0.9300 ?
