#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:21:14 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179786 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/82/7008236.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_7008236
loop_
_publ_author_name
'Hu, Sheng'
'Tong, Ming-Liang'
_publ_section_title
;
 Rational design and construction of the first tetrahedral net with
 photoluminescent Cu4I4 cubane cluster as the tetrahedral node.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1165
_journal_page_last               1167
_journal_paper_doi               10.1039/b500015g
_journal_year                    2005
_chemical_formula_sum            'C44 H36 Cu4 I4 N4'
_chemical_formula_weight         1382.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8429(11)
_cell_length_b                   14.1182(13)
_cell_length_c                   23.351(2)
_cell_measurement_reflns_used    19906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.69
_cell_volume                     4563.6(7)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19906
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.387
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         10077
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                6911
_reflns_number_total             10077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b500015g.txt
_cod_data_source_block           complex1
_cod_original_cell_volume        4563.7(7)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7008236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.53523(5) 0.43796(5) 0.24188(3) 0.0548(2) Uani 1 1 d . . .
I2 I 0.84558(4) 0.52999(5) 0.23080(3) 0.05204(19) Uani 1 1 d . . .
I3 I 0.62251(5) 0.70863(5) 0.32174(4) 0.0595(2) Uani 1 1 d . . .
I4 I 0.72875(6) 0.43343(6) 0.39805(4) 0.0635(2) Uani 1 1 d . . .
Cu1 Cu 0.66040(9) 0.58374(10) 0.23717(6) 0.0578(4) Uani 1 1 d . . .
Cu2 Cu 0.76636(10) 0.58515(10) 0.33369(7) 0.0631(4) Uani 1 1 d . . .
Cu3 Cu 0.58573(9) 0.52477(11) 0.33943(7) 0.0661(4) Uani 1 1 d . . .
Cu4 Cu 0.71595(10) 0.41708(9) 0.28333(7) 0.0638(4) Uani 1 1 d . . .
N1 N 0.6321(6) 0.6521(6) 0.1624(4) 0.052(2) Uani 1 1 d . . .
N2 N 0.8786(7) 0.6589(7) 0.3691(4) 0.060(3) Uani 1 1 d . . .
N3 N 0.4690(6) 0.5260(7) 0.3922(4) 0.064(3) Uani 1 1 d . . .
N4 N 0.7543(6) 0.2811(6) 0.2658(4) 0.051(2) Uani 1 1 d . . .
C1 C 0.5637(8) 0.7135(9) 0.1561(6) 0.070(4) Uani 1 1 d . . .
H1 H 0.5263 0.7268 0.1882 0.085 Uiso 1 1 calc R . .
C2 C 0.5411(8) 0.7609(8) 0.1066(5) 0.065(3) Uani 1 1 d . . .
H2 H 0.4914 0.8052 0.1067 0.078 Uiso 1 1 calc R . .
C3 C 0.5918(7) 0.7432(7) 0.0566(5) 0.048(3) Uani 1 1 d . . .
C4 C 0.6629(9) 0.6783(9) 0.0630(5) 0.066(3) Uani 1 1 d . . .
H4 H 0.6997 0.6625 0.0311 0.079 Uiso 1 1 calc R . .
C5 C 0.6836(8) 0.6343(9) 0.1143(6) 0.065(3) Uani 1 1 d . . .
H5 H 0.7344 0.5913 0.1159 0.078 Uiso 1 1 calc R . .
C6 C 0.5709(9) 0.7906(8) 0.0023(5) 0.055(3) Uani 1 1 d . . .
C7 C 0.4823(9) 0.8294(10) -0.0080(6) 0.080(4) Uani 1 1 d . . .
H7 H 0.4339 0.8227 0.0193 0.096 Uiso 1 1 calc R . .
C8 C 0.4627(14) 0.8780(13) -0.0577(8) 0.113(6) Uani 1 1 d . . .
H8 H 0.4027 0.9061 -0.0637 0.136 Uiso 1 1 calc R . .
C9 C 0.5358(14) 0.8838(13) -0.0991(7) 0.102(5) Uani 1 1 d . . .
H9 H 0.5230 0.9131 -0.1340 0.122 Uiso 1 1 calc R . .
C10 C 0.6246(14) 0.8475(12) -0.0891(7) 0.103(5) Uani 1 1 d . . .
H10 H 0.6732 0.8544 -0.1164 0.124 Uiso 1 1 calc R . .
C11 C 0.6432(11) 0.8009(10) -0.0391(6) 0.087(4) Uani 1 1 d . . .
H11 H 0.7043 0.7757 -0.0326 0.104 Uiso 1 1 calc R . .
C12 C 0.9059(9) 0.7413(9) 0.3495(5) 0.071(4) Uani 1 1 d . . .
H12 H 0.8675 0.7705 0.3220 0.085 Uiso 1 1 calc R . .
C13 C 0.9865(9) 0.7865(9) 0.3668(5) 0.069(3) Uani 1 1 d . . .
H13 H 1.0011 0.8459 0.3519 0.083 Uiso 1 1 calc R . .
C14 C 1.0467(8) 0.7462(8) 0.4059(5) 0.056(3) Uani 1 1 d . . .
C15 C 1.0182(8) 0.6620(9) 0.4296(6) 0.068(4) Uani 1 1 d . . .
H15 H 1.0533 0.6338 0.4589 0.082 Uiso 1 1 calc R . .
C16 C 0.9357(8) 0.6203(8) 0.4083(5) 0.062(3) Uani 1 1 d . . .
H16 H 0.9187 0.5610 0.4224 0.074 Uiso 1 1 calc R . .
C17 C 1.1391(6) 0.7881(7) 0.4247(4) 0.066(3) Uani 1 1 d GU . .
C18 C 1.2004(8) 0.8296(8) 0.3847(3) 0.124(6) Uani 1 1 d GU . .
H18 H 1.1826 0.8317 0.3463 0.149 Uiso 1 1 calc R . .
C19 C 1.2881(7) 0.8678(8) 0.4021(5) 0.141(7) Uani 1 1 d GU . .
H19 H 1.3291 0.8955 0.3754 0.170 Uiso 1 1 calc R . .
C20 C 1.3147(6) 0.8645(8) 0.4595(6) 0.120(6) Uani 1 1 d GU . .
H20 H 1.3734 0.8901 0.4711 0.144 Uiso 1 1 calc R . .
C21 C 1.2534(8) 0.8231(9) 0.4995(4) 0.128(6) Uani 1 1 d GU . .
H21 H 1.2712 0.8210 0.5379 0.153 Uiso 1 1 calc R . .
C22 C 1.1657(7) 0.7849(7) 0.4821(4) 0.111(5) Uani 1 1 d GU . .
H22 H 1.1247 0.7572 0.5088 0.134 Uiso 1 1 calc R . .
C23 C 0.4708(11) 0.5639(12) 0.4421(8) 0.124(7) Uani 1 1 d . . .
H23 H 0.5264 0.5962 0.4528 0.149 Uiso 1 1 calc R . .
C24 C 0.3942(11) 0.5598(13) 0.4816(7) 0.114(7) Uani 1 1 d . . .
H24 H 0.4023 0.5823 0.5187 0.137 Uiso 1 1 calc R . .
C25 C 0.3076(7) 0.5225(8) 0.4647(5) 0.054(3) Uani 1 1 d . . .
C26 C 0.3067(8) 0.4806(10) 0.4113(5) 0.073(4) Uani 1 1 d . . .
H26 H 0.2509 0.4508 0.3985 0.087 Uiso 1 1 calc R . .
C27 C 0.3879(7) 0.4823(10) 0.3764(5) 0.070(4) Uani 1 1 d . . .
H27 H 0.3856 0.4522 0.3410 0.084 Uiso 1 1 calc R . .
C28 C 0.2220(9) 0.5130(8) 0.5047(5) 0.059(3) Uani 1 1 d . . .
C29 C 0.1453(10) 0.4558(10) 0.4905(7) 0.089(5) Uani 1 1 d . . .
H29 H 0.1462 0.4222 0.4563 0.107 Uiso 1 1 calc R . .
C30 C 0.0686(10) 0.4479(11) 0.5260(7) 0.091(5) Uani 1 1 d . . .
H30 H 0.0173 0.4088 0.5159 0.110 Uiso 1 1 calc R . .
C31 C 0.0657(14) 0.4960(12) 0.5756(8) 0.114(6) Uani 1 1 d . . .
H31 H 0.0115 0.4925 0.5990 0.137 Uiso 1 1 calc R . .
C32 C 0.1420(14) 0.5493(12) 0.5911(8) 0.117(6) Uani 1 1 d . . .
H32 H 0.1424 0.5783 0.6268 0.141 Uiso 1 1 calc R . .
C33 C 0.2180(11) 0.5612(11) 0.5555(6) 0.095(5) Uani 1 1 d . . .
H33 H 0.2677 0.6023 0.5655 0.114 Uiso 1 1 calc R . .
C34 C 0.6911(8) 0.2130(9) 0.2562(6) 0.081(4) Uani 1 1 d . . .
H34 H 0.6259 0.2281 0.2589 0.097 Uiso 1 1 calc R . .
C35 C 0.7146(7) 0.1226(8) 0.2427(6) 0.073(4) Uani 1 1 d . . .
H35 H 0.6660 0.0783 0.2364 0.087 Uiso 1 1 calc R . .
C36 C 0.8084(7) 0.0963(7) 0.2383(5) 0.049(3) Uani 1 1 d . . .
C37 C 0.8765(7) 0.1659(7) 0.2493(5) 0.052(3) Uani 1 1 d . . .
H37 H 0.9421 0.1521 0.2471 0.062 Uiso 1 1 calc R . .
C38 C 0.8470(8) 0.2536(7) 0.2632(5) 0.061(3) Uani 1 1 d . . .
H38 H 0.8941 0.2984 0.2718 0.074 Uiso 1 1 calc R . .
C39 C 0.8365(7) -0.0022(7) 0.2193(5) 0.049(3) Uani 1 1 d . . .
C40 C 0.7811(7) -0.0814(7) 0.2317(5) 0.053(3) Uani 1 1 d . . .
H40 H 0.7261 -0.0753 0.2542 0.063 Uiso 1 1 calc R . .
C41 C 0.8068(9) -0.1687(8) 0.2108(6) 0.065(3) Uani 1 1 d . . .
H41 H 0.7674 -0.2205 0.2186 0.077 Uiso 1 1 calc R . .
C42 C 0.8874(9) -0.1816(8) 0.1792(6) 0.070(4) Uani 1 1 d . . .
H42 H 0.9041 -0.2415 0.1659 0.084 Uiso 1 1 calc R . .
C43 C 0.9441(9) -0.1047(9) 0.1672(5) 0.070(3) Uani 1 1 d . . .
H43 H 0.9998 -0.1130 0.1455 0.084 Uiso 1 1 calc R . .
C44 C 0.9210(8) -0.0149(8) 0.1864(5) 0.057(3) Uani 1 1 d . . .
H44 H 0.9605 0.0364 0.1777 0.069 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu3 I1 Cu1 61.13(5) . . ?
Cu3 I1 Cu4 60.21(4) . . ?
Cu1 I1 Cu4 60.11(4) . . ?
Cu1 I2 Cu4 60.33(4) . . ?
Cu1 I2 Cu2 59.34(4) . . ?
Cu4 I2 Cu2 60.34(5) . . ?
Cu2 I3 Cu3 59.40(4) . . ?
Cu2 I3 Cu1 60.22(5) . . ?
Cu3 I3 Cu1 61.08(5) . . ?
Cu2 I4 Cu4 61.42(5) . . ?
Cu2 I4 Cu3 58.67(4) . . ?
Cu4 I4 Cu3 59.63(5) . . ?
N1 Cu1 I2 105.8(2) . . ?
N1 Cu1 Cu2 145.2(2) . . ?
I2 Cu1 Cu2 61.74(5) . . ?
N1 Cu1 I1 105.9(2) . . ?
I2 Cu1 I1 113.68(5) . . ?
Cu2 Cu1 I1 108.81(6) . . ?
N1 Cu1 I3 106.3(3) . . ?
I2 Cu1 I3 114.32(5) . . ?
Cu2 Cu1 I3 59.20(5) . . ?
I1 Cu1 I3 110.15(5) . . ?
N1 Cu1 Cu4 144.2(3) . . ?
I2 Cu1 Cu4 60.17(4) . . ?
Cu2 Cu1 Cu4 61.09(5) . . ?
I1 Cu1 Cu4 60.05(4) . . ?
I3 Cu1 Cu4 109.43(6) . . ?
N1 Cu1 Cu3 145.3(2) . . ?
I2 Cu1 Cu3 108.93(6) . . ?
Cu2 Cu1 Cu3 58.40(5) . . ?
I1 Cu1 Cu3 59.20(5) . . ?
I3 Cu1 Cu3 59.07(5) . . ?
Cu4 Cu1 Cu3 59.55(5) . . ?
N2 Cu2 Cu3 149.5(3) . . ?
N2 Cu2 I3 106.1(3) . . ?
Cu3 Cu2 I3 60.60(5) . . ?
N2 Cu2 I4 109.2(3) . . ?
Cu3 Cu2 I4 61.85(5) . . ?
I3 Cu2 I4 116.04(6) . . ?
N2 Cu2 Cu1 139.2(3) . . ?
Cu3 Cu2 Cu1 61.60(5) . . ?
I3 Cu2 Cu1 60.58(5) . . ?
I4 Cu2 Cu1 111.08(6) . . ?
N2 Cu2 Cu4 143.9(3) . . ?
Cu3 Cu2 Cu4 60.11(5) . . ?
I3 Cu2 Cu4 109.38(6) . . ?
I4 Cu2 Cu4 59.77(5) . . ?
Cu1 Cu2 Cu4 59.65(5) . . ?
N2 Cu2 I2 101.2(3) . . ?
Cu3 Cu2 I2 109.24(6) . . ?
I3 Cu2 I2 113.06(6) . . ?
I4 Cu2 I2 110.01(6) . . ?
Cu1 Cu2 I2 58.92(5) . . ?
Cu4 Cu2 I2 58.78(5) . . ?
N3 Cu3 Cu2 141.2(3) . . ?
N3 Cu3 I3 103.7(3) . . ?
Cu2 Cu3 I3 60.00(5) . . ?
N3 Cu3 I1 108.2(3) . . ?
Cu2 Cu3 I1 110.55(6) . . ?
I3 Cu3 I1 111.22(6) . . ?
N3 Cu3 Cu4 146.2(3) . . ?
Cu2 Cu3 Cu4 61.67(5) . . ?
I3 Cu3 Cu4 110.15(6) . . ?
I1 Cu3 Cu4 60.24(5) . . ?
N3 Cu3 I4 106.0(3) . . ?
Cu2 Cu3 I4 59.48(5) . . ?
I3 Cu3 I4 113.41(6) . . ?
I1 Cu3 I4 113.54(6) . . ?
Cu4 Cu3 I4 59.52(5) . . ?
N3 Cu3 Cu1 145.9(3) . . ?
Cu2 Cu3 Cu1 59.99(5) . . ?
I3 Cu3 Cu1 59.85(5) . . ?
I1 Cu3 Cu1 59.67(5) . . ?
Cu4 Cu3 Cu1 59.63(5) . . ?
I4 Cu3 Cu1 107.93(5) . . ?
N4 Cu4 I4 105.3(3) . . ?
N4 Cu4 I2 107.0(2) . . ?
I4 Cu4 I2 110.97(6) . . ?
N4 Cu4 Cu3 143.6(2) . . ?
I4 Cu4 Cu3 60.85(5) . . ?
I2 Cu4 Cu3 109.42(6) . . ?
N4 Cu4 I1 105.8(2) . . ?
I4 Cu4 I1 114.09(6) . . ?
I2 Cu4 I1 112.91(6) . . ?
Cu3 Cu4 I1 59.54(5) . . ?
N4 Cu4 Cu1 144.7(3) . . ?
I4 Cu4 Cu1 109.93(6) . . ?
I2 Cu4 Cu1 59.50(4) . . ?
Cu3 Cu4 Cu1 60.81(5) . . ?
I1 Cu4 Cu1 59.84(4) . . ?
N4 Cu4 Cu2 146.9(3) . . ?
I4 Cu4 Cu2 58.81(5) . . ?
I2 Cu4 Cu2 60.88(5) . . ?
Cu3 Cu4 Cu2 58.23(5) . . ?
I1 Cu4 Cu2 107.19(6) . . ?
Cu1 Cu4 Cu2 59.26(5) . . ?
C1 N1 C5 114.5(10) . . ?
C1 N1 Cu1 123.9(8) . . ?
C5 N1 Cu1 121.5(8) . . ?
C12 N2 C16 115.8(11) . . ?
C12 N2 Cu2 122.2(8) . . ?
C16 N2 Cu2 121.5(8) . . ?
C23 N3 C27 117.5(10) . . ?
C23 N3 Cu3 122.6(9) . . ?
C27 N3 Cu3 119.8(8) . . ?
C34 N4 C38 114.5(9) . . ?
C34 N4 Cu4 123.4(7) . . ?
C38 N4 Cu4 122.1(7) . . ?
N1 C1 C2 126.2(11) . . ?
N1 C1 H1 116.9 . . ?
C2 C1 H1 116.9 . . ?
C1 C2 C3 120.4(10) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 113.4(11) . . ?
C4 C3 C6 123.3(10) . . ?
C2 C3 C6 123.2(10) . . ?
C3 C4 C5 123.5(11) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
N1 C5 C4 121.8(10) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C11 118.6(13) . . ?
C7 C6 C3 121.0(11) . . ?
C11 C6 C3 120.4(11) . . ?
C6 C7 C8 121.8(15) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C9 117.9(17) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 121.0(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.1(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.5(15) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N2 C12 C13 123.9(11) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C12 C13 C14 120.7(11) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 117.2(11) . . ?
C13 C14 C17 124.2(10) . . ?
C15 C14 C17 118.6(10) . . ?
C14 C15 C16 117.7(11) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
N2 C16 C15 124.6(12) . . ?
N2 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C14 119.8(8) . . ?
C22 C17 C14 120.2(8) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
N3 C23 C24 124.4(12) . . ?
N3 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
C25 C24 C23 119.1(13) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 115.7(11) . . ?
C24 C25 C28 122.8(11) . . ?
C26 C25 C28 120.9(11) . . ?
C25 C26 C27 121.1(11) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N3 C27 C26 121.8(11) . . ?
N3 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C33 C28 C29 118.0(12) . . ?
C33 C28 C25 121.5(12) . . ?
C29 C28 C25 120.5(11) . . ?
C30 C29 C28 120.5(14) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.7(16) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.4(14) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C31 C32 C33 121.0(16) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C32 C33 C28 120.2(15) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
N4 C34 C35 124.6(10) . . ?
N4 C34 H34 117.7 . . ?
C35 C34 H34 117.7 . . ?
C34 C35 C36 120.4(10) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C37 116.3(10) . . ?
C35 C36 C39 121.4(9) . . ?
C37 C36 C39 122.2(9) . . ?
C38 C37 C36 119.5(10) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
N4 C38 C37 124.6(10) . . ?
N4 C38 H38 117.7 . . ?
C37 C38 H38 117.7 . . ?
C40 C39 C44 118.0(10) . . ?
C40 C39 C36 122.6(9) . . ?
C44 C39 C36 119.3(9) . . ?
C41 C40 C39 120.5(10) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C42 C41 C40 122.0(10) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 118.6(11) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 H42 120.7 . . ?
C42 C43 C44 121.9(12) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 119.0(11) . . ?
C43 C44 H44 120.5 . . ?
C39 C44 H44 120.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu3 2.6795(17) . ?
I1 Cu1 2.6927(15) . ?
I1 Cu4 2.6985(15) . ?
I2 Cu1 2.6775(14) . ?
I2 Cu4 2.6955(16) . ?
I2 Cu2 2.7535(18) . ?
I3 Cu2 2.6613(16) . ?
I3 Cu3 2.6773(17) . ?
I3 Cu1 2.6989(16) . ?
I4 Cu2 2.6680(17) . ?
I4 Cu4 2.6947(18) . ?
I4 Cu3 2.7306(17) . ?
Cu1 N1 2.032(9) . ?
Cu1 Cu2 2.689(2) . ?
Cu1 Cu4 2.6999(19) . ?
Cu1 Cu3 2.732(2) . ?
Cu2 N2 2.045(9) . ?
Cu2 Cu3 2.6452(19) . ?
Cu2 Cu4 2.739(2) . ?
Cu3 N3 2.033(9) . ?
Cu3 Cu4 2.6976(19) . ?
Cu4 N4 2.034(8) . ?
N1 C1 1.292(13) . ?
N1 C5 1.354(14) . ?
N2 C12 1.305(14) . ?
N2 C16 1.326(14) . ?
N3 C23 1.281(16) . ?
N3 C27 1.333(13) . ?
N4 C34 1.319(13) . ?
N4 C38 1.342(12) . ?
C1 C2 1.372(16) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(15) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(15) . ?
C3 C6 1.462(15) . ?
C4 C5 1.380(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.364(16) . ?
C6 C11 1.400(17) . ?
C7 C8 1.376(19) . ?
C7 H7 0.9300 . ?
C8 C9 1.40(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.347(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.369(15) . ?
C14 C17 1.476(13) . ?
C15 C16 1.378(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.407(18) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(15) . ?
C25 C28 1.514(15) . ?
C26 C27 1.388(15) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.369(16) . ?
C28 C29 1.375(17) . ?
C29 C30 1.350(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.34(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.35(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.353(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.386(13) . ?
C36 C39 1.509(14) . ?
C37 C38 1.343(14) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.386(13) . ?
C39 C44 1.411(14) . ?
C40 C41 1.373(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.350(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.382(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
