#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324128.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_4324128
loop_
_publ_author_name
'Lei Hou'
'Wen-Juan Shi'
'Yao-Yu Wang'
'Hai-Hua Wang'
'Lin Cui'
'Peng-Xiang Chen'
'Qi-Zhen Shi'
_publ_section_title
;
 Trinuclear-based Copper(I) Pyrazolate Polymers: Effect of Trimer
 π-Acid...Halide/Pseudohalide Interactions on the Supramolecular
 Structure and Phosphorescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              261
_journal_page_last               270
_journal_paper_doi               10.1021/ic101901w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C36 H42 Cu4 I N9'
_chemical_formula_weight         981.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.004(1)
_cell_angle_beta                 103.246(1)
_cell_angle_gamma                101.501(1)
_cell_formula_units_Z            2
_cell_length_a                   12.0541(6)
_cell_length_b                   12.6890(6)
_cell_length_c                   13.7213(7)
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.64
_cell_volume                     1871.88(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13618
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    3.106
_exptl_absorpt_correction_T_max  0.7069
_exptl_absorpt_correction_T_min  0.6048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0393
_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)+(0.0511P)²+1.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5748
_reflns_number_total             7260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101901w_si_002_3.cif
_cod_data_source_block           complex_3
_cod_database_code               4324128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 1.02127(3) -0.48693(3) 0.17780(2) 0.04596(11) Uani 1 1 d . . .
Cu1 Cu 0.91985(4) 0.59525(5) 0.38495(5) 0.04541(16) Uani 1 1 d . . .
Cu2 Cu 1.07076(5) 0.42091(4) 0.37695(5) 0.04716(16) Uani 1 1 d . . .
Cu3 Cu 0.80035(5) 0.33122(5) 0.23569(5) 0.04538(15) Uani 1 1 d . . .
Cu4 Cu 1.08031(5) -0.39549(4) 0.02436(5) 0.04379(15) Uani 1 1 d . . .
N1 N 1.0763(3) 0.6491(3) 0.4765(3) 0.0371(8) Uani 1 1 d . . .
N2 N 1.1439(3) 0.5733(3) 0.4683(3) 0.0375(8) Uani 1 1 d . . .
N3 N 1.5779(4) 1.0423(5) 0.6921(5) 0.0862(17) Uani 1 1 d . . .
N4 N 1.0073(3) 0.2671(3) 0.2860(3) 0.0399(8) Uani 1 1 d . . .
N5 N 0.8901(3) 0.2261(3) 0.2237(3) 0.0368(8) Uani 1 1 d . . .
N6 N 1.0346(3) -0.2483(3) 0.0718(3) 0.0402(8) Uani 1 1 d . . .
N7 N 0.7072(3) 0.4334(3) 0.2442(3) 0.0432(9) Uani 1 1 d . . .
N8 N 0.7621(3) 0.5487(3) 0.2966(3) 0.0401(8) Uani 1 1 d . . .
N9 N 0.2518(3) 0.5999(3) 0.0673(3) 0.0412(9) Uani 1 1 d . . .
C1 C 1.1294(6) 0.9281(6) 0.4806(5) 0.088(2) Uani 1 1 d . . .
H1A H 1.0953 0.9911 0.4947 0.131 Uiso 1 1 calc R . .
H1B H 1.0982 0.8820 0.4058 0.131 Uiso 1 1 calc R . .
H1C H 1.2143 0.9576 0.5000 0.131 Uiso 1 1 calc R . .
C2 C 1.0991(4) 0.8565(4) 0.5448(4) 0.0452(11) Uani 1 1 d . . .
H2A H 1.1289 0.9045 0.6200 0.054 Uiso 1 1 calc R . .
H2B H 1.0132 0.8286 0.5258 0.054 Uiso 1 1 calc R . .
C3 C 1.1484(3) 0.7565(3) 0.5292(3) 0.0346(9) Uani 1 1 d . . .
C4 C 1.2667(3) 0.7518(3) 0.5524(3) 0.0369(9) Uani 1 1 d . . .
C5 C 1.2589(4) 0.6350(4) 0.5135(3) 0.0371(9) Uani 1 1 d . . .
C6 C 1.3531(4) 0.5743(4) 0.5142(4) 0.0486(11) Uani 1 1 d . . .
H6A H 1.3293 0.5078 0.5339 0.058 Uiso 1 1 calc R . .
H6B H 1.4263 0.6254 0.5685 0.058 Uiso 1 1 calc R . .
C7 C 1.3771(5) 0.5352(5) 0.4074(5) 0.0713(16) Uani 1 1 d . . .
H7A H 1.4383 0.4970 0.4131 0.107 Uiso 1 1 calc R . .
H7B H 1.4027 0.6007 0.3881 0.107 Uiso 1 1 calc R . .
H7C H 1.3057 0.4830 0.3535 0.107 Uiso 1 1 calc R . .
C8 C 1.3748(4) 0.8505(4) 0.6022(4) 0.0443(11) Uani 1 1 d . . .
C9 C 1.3871(5) 0.9428(4) 0.6918(4) 0.0624(14) Uani 1 1 d . . .
H9A H 1.3280 0.9431 0.7251 0.075 Uiso 1 1 calc R . .
C10 C 1.4900(6) 1.0357(5) 0.7318(5) 0.0795(18) Uani 1 1 d . . .
H10A H 1.4958 1.0975 0.7913 0.095 Uiso 1 1 calc R . .
C11 C 1.5669(5) 0.9539(6) 0.6066(6) 0.086(2) Uani 1 1 d . . .
H11A H 1.6281 0.9568 0.5758 0.103 Uiso 1 1 calc R . .
C12 C 1.4688(4) 0.8567(5) 0.5603(5) 0.0674(16) Uani 1 1 d . . .
H12A H 1.4665 0.7961 0.5014 0.081 Uiso 1 1 calc R . .
C13 C 1.2642(9) 0.2066(12) 0.2638(9) 0.077(4) Uani 0.50 1 d P . .
H13A H 1.3430 0.2252 0.3114 0.116 Uiso 0.50 1 calc PR . .
H13B H 1.2604 0.2626 0.2299 0.116 Uiso 0.50 1 calc PR . .
H13C H 1.2449 0.1317 0.2102 0.116 Uiso 0.50 1 calc PR . .
C13' C 1.2330(9) 0.2287(10) 0.4160(9) 0.062(3) Uani 0.50 1 d P . .
H13D H 1.3178 0.2432 0.4339 0.092 Uiso 0.50 1 calc PR . .
H13E H 1.1998 0.1643 0.4339 0.092 Uiso 0.50 1 calc PR . .
H13F H 1.2146 0.2954 0.4556 0.092 Uiso 0.50 1 calc PR . .
C14 C 1.1896(4) 0.2068(5) 0.3170(6) 0.0704(17) Uani 1 1 d . . .
C15 C 1.0582(4) 0.1806(3) 0.2647(4) 0.0415(10) Uani 1 1 d . . .
C16 C 0.9722(4) 0.0818(3) 0.1875(3) 0.0354(9) Uani 1 1 d . . .
C17 C 0.8681(4) 0.1153(3) 0.1629(3) 0.0344(9) Uani 1 1 d . . .
C18 C 0.7480(4) 0.0506(4) 0.0847(3) 0.0417(10) Uani 1 1 d . . .
H18A H 0.6884 0.0755 0.1151 0.050 Uiso 1 1 calc R . .
H18B H 0.7350 -0.0306 0.0732 0.050 Uiso 1 1 calc R . .
C19 C 0.7317(5) 0.0669(5) -0.0222(4) 0.0613(14) Uani 1 1 d . . .
H19A H 0.6531 0.0231 -0.0690 0.092 Uiso 1 1 calc R . .
H19B H 0.7893 0.0409 -0.0536 0.092 Uiso 1 1 calc R . .
H19C H 0.7424 0.1469 -0.0117 0.092 Uiso 1 1 calc R . .
C20 C 0.9899(3) -0.0324(3) 0.1460(3) 0.0342(9) Uani 1 1 d . . .
C21 C 1.0642(4) -0.0708(4) 0.2125(4) 0.0471(11) Uani 1 1 d . . .
H21A H 1.1016 -0.0245 0.2840 0.056 Uiso 1 1 calc R . .
C22 C 1.0831(4) -0.1768(4) 0.1736(4) 0.0463(11) Uani 1 1 d . . .
H22A H 1.1325 -0.1999 0.2209 0.056 Uiso 1 1 calc R . .
C23 C 0.9626(4) -0.2125(4) 0.0077(3) 0.0400(10) Uani 1 1 d . . .
H23A H 0.9270 -0.2606 -0.0634 0.048 Uiso 1 1 calc R . .
C24 C 0.9376(4) -0.1084(4) 0.0403(3) 0.0406(10) Uani 1 1 d . . .
H24A H 0.8858 -0.0889 -0.0084 0.049 Uiso 1 1 calc R . .
C25 C 0.5232(10) 0.2398(10) 0.0325(10) 0.076(2) Uani 0.50 1 d P . .
H25A H 0.4665 0.1650 0.0032 0.114 Uiso 0.50 1 calc PR . .
H25B H 0.6021 0.2318 0.0423 0.114 Uiso 0.50 1 calc PR . .
H25C H 0.5080 0.2805 -0.0159 0.114 Uiso 0.50 1 calc PR . .
C25' C 0.4217(10) 0.2700(10) 0.1506(10) 0.076(2) Uani 0.50 1 d P . .
H25D H 0.3794 0.1918 0.1054 0.114 Uiso 0.50 1 calc PR . .
H25E H 0.3726 0.3190 0.1393 0.114 Uiso 0.50 1 calc PR . .
H25F H 0.4413 0.2757 0.2242 0.114 Uiso 0.50 1 calc PR . .
C26 C 0.5131(4) 0.2998(4) 0.1288(5) 0.0641(15) Uani 1 1 d . . .
C27 C 0.5951(4) 0.4205(4) 0.1884(4) 0.0453(11) Uani 1 1 d . . .
C28 C 0.5762(3) 0.5292(4) 0.2045(3) 0.0385(10) Uani 1 1 d . . .
C29 C 0.6851(3) 0.6067(4) 0.2733(3) 0.0366(9) Uani 1 1 d . . .
C30 C 0.7287(4) 0.7358(4) 0.3121(4) 0.0530(13) Uani 1 1 d . . .
H30A H 0.6693 0.7671 0.3377 0.064 Uiso 1 1 calc R . .
H30B H 0.8007 0.7620 0.3722 0.064 Uiso 1 1 calc R . .
C31 C 0.7539(7) 0.7819(5) 0.2293(6) 0.101(2) Uani 1 1 d . . .
H31A H 0.7811 0.8643 0.2594 0.152 Uiso 1 1 calc R . .
H31B H 0.6826 0.7580 0.1702 0.152 Uiso 1 1 calc R . .
H31C H 0.8142 0.7531 0.2049 0.152 Uiso 1 1 calc R . .
C32 C 0.4661(3) 0.5537(4) 0.1567(3) 0.0368(9) Uani 1 1 d . . .
C33 C 0.3863(4) 0.4848(4) 0.0566(4) 0.0495(12) Uani 1 1 d . . .
H33A H 0.4031 0.4206 0.0163 0.059 Uiso 1 1 calc R . .
C34 C 0.2831(4) 0.5089(4) 0.0156(4) 0.0505(12) Uani 1 1 d . . .
H34A H 0.2325 0.4596 -0.0514 0.061 Uiso 1 1 calc R . .
C35 C 0.3307(4) 0.6700(4) 0.1621(4) 0.0479(12) Uani 1 1 d . . .
H35A H 0.3138 0.7359 0.1989 0.057 Uiso 1 1 calc R . .
C36 C 0.4343(4) 0.6505(4) 0.2078(4) 0.0457(11) Uani 1 1 d . . .
H36A H 0.4844 0.7025 0.2740 0.055 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
Cu4 I1 Cu4 60.58(2) 2_745 . ?
N1 Cu1 N8 177.04(15) . . ?
N2 Cu2 N4 176.29(15) . . ?
N5 Cu3 N7 178.37(15) . . ?
N6 Cu4 N9 122.15(14) . 1_645 ?
N6 Cu4 I1 112.41(10) . 2_745 ?
N9 Cu4 I1 109.86(10) 1_645 2_745 ?
N6 Cu4 Cu4 120.50(10) . 2_745 ?
N9 Cu4 Cu4 112.59(10) 1_645 2_745 ?
I1 Cu4 Cu4 64.21(2) 2_745 2_745 ?
N6 Cu4 I1 98.24(10) . . ?
N9 Cu4 I1 93.54(11) 1_645 . ?
I1 Cu4 I1 119.42(2) 2_745 . ?
Cu4 Cu4 I1 55.21(2) 2_745 . ?
C3 N1 N2 109.1(3) . . ?
C3 N1 Cu1 130.8(3) . . ?
N2 N1 Cu1 117.2(2) . . ?
C5 N2 N1 107.8(3) . . ?
C5 N2 Cu2 132.0(3) . . ?
N1 N2 Cu2 118.5(2) . . ?
C10 N3 C11 116.3(5) . . ?
C15 N4 N5 108.4(3) . . ?
C15 N4 Cu2 131.2(3) . . ?
N5 N4 Cu2 120.4(2) . . ?
C17 N5 N4 108.7(3) . . ?
C17 N5 Cu3 134.4(3) . . ?
N4 N5 Cu3 116.8(2) . . ?
C23 N6 C22 115.8(4) . . ?
C23 N6 Cu4 124.9(3) . . ?
C22 N6 Cu4 119.2(3) . . ?
C27 N7 N8 108.0(3) . . ?
C27 N7 Cu3 131.4(3) . . ?
N8 N7 Cu3 118.9(2) . . ?
C29 N8 N7 108.9(3) . . ?
C29 N8 Cu1 132.8(3) . . ?
N7 N8 Cu1 118.4(2) . . ?
C34 N9 C35 115.4(4) . . ?
C34 N9 Cu4 120.5(3) . 1_465 ?
C35 N9 Cu4 122.0(3) . 1_465 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 113.9(4) . . ?
C3 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
N1 C3 C4 108.5(3) . . ?
N1 C3 C2 120.5(4) . . ?
C4 C3 C2 130.8(4) . . ?
C5 C4 C3 105.2(3) . . ?
C5 C4 C8 128.1(4) . . ?
C3 C4 C8 126.6(4) . . ?
N2 C5 C4 109.4(4) . . ?
N2 C5 C6 119.4(4) . . ?
C4 C5 C6 131.2(4) . . ?
C5 C6 C7 113.5(4) . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C8 C9 116.2(4) . . ?
C12 C8 C4 121.6(4) . . ?
C9 C8 C4 122.2(4) . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N3 C10 C9 125.0(6) . . ?
N3 C10 H10A 117.5 . . ?
C9 C10 H10A 117.5 . . ?
N3 C11 C12 123.6(6) . . ?
N3 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C8 C12 C11 119.9(5) . . ?
C8 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13' H13D 109.5 . . ?
C14 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C14 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C13' C14 C13 115.8(8) . . ?
C13' C14 C15 121.9(7) . . ?
C13 C14 C15 122.3(7) . . ?
N4 C15 C16 108.7(4) . . ?
N4 C15 C14 118.4(4) . . ?
C16 C15 C14 132.8(4) . . ?
C15 C16 C17 105.4(3) . . ?
C15 C16 C20 125.9(4) . . ?
C17 C16 C20 128.6(4) . . ?
N5 C17 C16 108.8(4) . . ?
N5 C17 C18 120.0(4) . . ?
C16 C17 C18 131.2(4) . . ?
C17 C18 C19 113.3(4) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C24 115.2(4) . . ?
C21 C20 C16 120.4(4) . . ?
C24 C20 C16 124.4(4) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21A 119.7 . . ?
C20 C21 H21A 119.7 . . ?
N6 C22 C21 123.8(4) . . ?
N6 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
N6 C23 C24 124.1(4) . . ?
N6 C23 H23A 117.9 . . ?
C24 C23 H23A 117.9 . . ?
C23 C24 C20 120.3(4) . . ?
C23 C24 H24A 119.9 . . ?
C20 C24 H24A 119.9 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25' H25D 109.5 . . ?
C26 C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C26 C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C25' C26 C25 119.4(8) . . ?
C25' C26 C27 119.8(7) . . ?
C25 C26 C27 117.8(7) . . ?
N7 C27 C28 109.4(4) . . ?
N7 C27 C26 118.2(4) . . ?
C28 C27 C26 132.3(4) . . ?
C29 C28 C27 104.4(4) . . ?
C29 C28 C32 128.7(4) . . ?
C27 C28 C32 126.9(4) . . ?
N8 C29 C28 109.4(4) . . ?
N8 C29 C30 118.7(4) . . ?
C28 C29 C30 131.5(4) . . ?
C31 C30 C29 113.9(4) . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C29 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 114.0(4) . . ?
C33 C32 C28 123.4(4) . . ?
C36 C32 C28 122.5(4) . . ?
C34 C33 C32 121.8(4) . . ?
C34 C33 H33A 119.1 . . ?
C32 C33 H33A 119.1 . . ?
N9 C34 C33 123.4(4) . . ?
N9 C34 H34A 118.3 . . ?
C33 C34 H34A 118.3 . . ?
N9 C35 C36 124.1(4) . . ?
N9 C35 H35A 117.9 . . ?
C36 C35 H35A 117.9 . . ?
C35 C36 C32 121.2(4) . . ?
C35 C36 H36A 119.4 . . ?
C32 C36 H36A 119.4 . . ?
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 Cu4 2.5912(6) 2_745 ?
I1 Cu4 2.8409(7) . ?
Cu1 N1 1.871(3) . ?
Cu1 N8 1.874(3) . ?
Cu2 N2 1.866(3) . ?
Cu2 N4 1.870(3) . ?
Cu3 N5 1.872(3) . ?
Cu3 N7 1.872(3) . ?
Cu4 N6 2.020(3) . ?
Cu4 N9 2.033(3) 1_645 ?
Cu4 I1 2.5912(6) 2_745 ?
Cu4 Cu4 2.7481(11) 2_745 ?
N1 C3 1.341(5) . ?
N1 N2 1.375(5) . ?
N2 C5 1.345(5) . ?
N3 C10 1.297(8) . ?
N3 C11 1.324(8) . ?
N4 C15 1.353(5) . ?
N4 N5 1.375(5) . ?
N5 C17 1.344(5) . ?
N6 C23 1.332(5) . ?
N6 C22 1.337(5) . ?
N7 C27 1.342(5) . ?
N7 N8 1.371(5) . ?
N8 C29 1.334(5) . ?
N9 C34 1.340(5) . ?
N9 C35 1.344(6) . ?
N9 Cu4 2.033(3) 1_465 ?
C1 C2 1.489(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.487(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.405(5) . ?
C4 C5 1.395(6) . ?
C4 C8 1.475(6) . ?
C5 C6 1.494(6) . ?
C6 C7 1.518(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C12 1.381(7) . ?
C8 C9 1.383(6) . ?
C9 C10 1.398(7) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.281(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13' C14 1.262(11) . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 C15 1.504(6) . ?
C15 C16 1.404(6) . ?
C16 C17 1.405(6) . ?
C16 C20 1.472(5) . ?
C17 C18 1.489(6) . ?
C18 C19 1.514(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.390(6) . ?
C20 C24 1.397(6) . ?
C21 C22 1.380(6) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(6) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.365(12) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25' C26 1.224(12) . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 C27 1.511(6) . ?
C27 C28 1.406(6) . ?
C28 C29 1.398(6) . ?
C28 C32 1.473(6) . ?
C29 C30 1.503(6) . ?
C30 C31 1.483(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.391(6) . ?
C32 C36 1.398(6) . ?
C33 C34 1.374(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.367(6) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
