#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:19:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179572 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/37/4503786.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_4503786
loop_
_publ_author_name
'Chen, Yang'
'Li, Hong-Xi'
'Liu, Dong'
'Liu, Lei-Lei'
'Li, Ni-Ya'
'Ye, Huan-Ying'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Solvent Effects on the Assembly of [Cu2I2]- or [Cu4I4]-Based Coordination
 Polymers: Isolation, Structures, and Luminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3810
_journal_paper_doi               10.1021/cg8004568
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C39 H42 Cu3 I3 N6, 2(C6 H6 N), C2 H3 N'
_chemical_formula_sum            'C53 H59 Cu3 I3 N9'
_chemical_formula_weight         1393.45
_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                100.08(3)
_cell_angle_beta                 96.88(3)
_cell_angle_gamma                107.19(3)
_cell_formula_units_Z            2
_cell_length_a                   11.410(2)
_cell_length_b                   13.446(3)
_cell_length_c                   19.377(4)
_cell_measurement_reflns_used    8174
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0043
_cell_volume                     2749.3(12)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27030
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.5969
_exptl_absorpt_correction_T_min  0.4412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0584
_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)+(0.0462P)²+3.1575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                7271
_reflns_number_total             9992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8004568_si_002.cif
_cod_data_source_block           {[Cu3I3(bpp)3].2aniline.CH3CN}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503786
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
Cu1 Cu 0.98121(8) 0.16585(7) 0.39724(4) 0.0440(2) Uani 1 1 d . . .
Cu2 Cu 1.08603(8) 0.17980(7) 0.28093(4) 0.0440(2) Uani 1 1 d . . .
Cu3 Cu -0.04800(8) -0.48823(7) 0.06035(4) 0.0440(2) Uani 1 1 d . . .
I1 I 1.13874(4) 0.05743(4) 0.36535(2) 0.04348(14) Uani 1 1 d . . .
I2 I 0.95090(5) 0.30496(4) 0.32153(3) 0.05218(16) Uani 1 1 d . . .
I3 I 0.05728(5) -0.63849(4) 0.02728(2) 0.05074(16) Uani 1 1 d . . .
N1 N 0.8120(5) 0.0479(4) 0.3831(3) 0.0399(14) Uani 1 1 d . . .
N2 N 0.0479(5) -0.4002(4) 0.1591(3) 0.0354(13) Uani 1 1 d . . .
N3 N 0.9891(5) 0.0820(5) 0.1854(3) 0.0447(15) Uani 1 1 d . . .
N4 N 0.2277(5) -0.4353(5) -0.0718(3) 0.0453(15) Uani 1 1 d . . .
N5 N 1.0431(5) 0.2362(4) 0.5038(3) 0.0403(14) Uani 1 1 d . . .
N6 N 1.7496(5) 0.7090(4) 0.7241(3) 0.0406(14) Uani 1 1 d . . .
N7 N 1.3764(16) 0.2920(14) 0.5036(8) 0.085(6) Uiso 0.478(14) 1 d P A 1
H7A H 1.3589 0.3438 0.5292 0.102 Uiso 0.478(14) 1 calc PR A 1
H7B H 1.3181 0.2312 0.4854 0.102 Uiso 0.478(14) 1 calc PR A 1
N8 N 1.4999(15) 0.1447(14) 0.4202(8) 0.090(6) Uiso 0.522(14) 1 d P A 2
H8A H 1.4222 0.1094 0.4194 0.108 Uiso 0.522(14) 1 calc PR A 2
H8B H 1.5460 0.1138 0.3979 0.108 Uiso 0.522(14) 1 calc PR A 2
N9 N 0.665(3) 0.080(2) 0.1724(17) 0.155(14) Uiso 0.410(19) 1 d P B 1
H9B H 0.7112 0.0611 0.1436 0.186 Uiso 0.410(19) 1 calc PR B 1
H9A H 0.6987 0.1297 0.2108 0.186 Uiso 0.410(19) 1 calc PR B 1
N10 N 0.5897(18) 0.1716(16) 0.2610(10) 0.133(8) Uiso 0.590(19) 1 d P B 2
H10A H 0.5641 0.2097 0.2932 0.160 Uiso 0.590(19) 1 calc PR B 2
H10B H 0.6689 0.1880 0.2593 0.160 Uiso 0.590(19) 1 calc PR B 2
C1 C 0.7485(7) -0.0048(6) 0.3179(4) 0.052(2) Uani 1 1 d . . .
H1 H 0.7845 0.0112 0.2784 0.063 Uiso 1 1 calc R . .
C2 C 0.6326(7) -0.0816(6) 0.3059(4) 0.0501(19) Uani 1 1 d . . .
H2 H 0.5913 -0.1151 0.2589 0.060 Uiso 1 1 calc R . .
C3 C 0.5769(6) -0.1098(5) 0.3618(3) 0.0367(16) Uani 1 1 d . . .
C4 C 0.6437(7) -0.0552(6) 0.4291(4) 0.0468(18) Uani 1 1 d . . .
H4 H 0.6104 -0.0702 0.4696 0.056 Uiso 1 1 calc R . .
C5 C 0.7578(6) 0.0202(5) 0.4370(4) 0.0434(17) Uani 1 1 d . . .
H5 H 0.8008 0.0548 0.4835 0.052 Uiso 1 1 calc R . .
C6 C 0.4493(6) -0.1910(6) 0.3515(4) 0.0465(18) Uani 1 1 d . . .
H6A H 0.4544 -0.2458 0.3780 0.056 Uiso 1 1 calc R . .
H6B H 0.4216 -0.2260 0.3008 0.056 Uiso 1 1 calc R . .
C7 C 0.3546(6) -0.1418(5) 0.3763(4) 0.0440(17) Uani 1 1 d . . .
H7C H 0.3447 -0.0914 0.3469 0.053 Uiso 1 1 calc R . .
H7D H 0.3864 -0.1012 0.4256 0.053 Uiso 1 1 calc R . .
C8 C 0.2274(6) -0.2231(6) 0.3725(3) 0.0482(19) Uani 1 1 d . . .
H8C H 0.2372 -0.2730 0.4022 0.058 Uiso 1 1 calc R . .
H8D H 0.1730 -0.1857 0.3925 0.058 Uiso 1 1 calc R . .
C9 C 0.0726(6) -0.2943(6) 0.1789(4) 0.0446(18) Uani 1 1 d . . .
H9 H 0.0503 -0.2579 0.1449 0.054 Uiso 1 1 calc R . .
C10 C 0.1296(6) -0.2364(6) 0.2474(4) 0.0437(17) Uani 1 1 d . . .
H10 H 0.1440 -0.1624 0.2588 0.052 Uiso 1 1 calc R . .
C11 C 0.1653(6) -0.2851(6) 0.2987(3) 0.0378(16) Uani 1 1 d . . .
C12 C 0.1386(7) -0.3939(6) 0.2782(4) 0.0456(18) Uani 1 1 d . . .
H12 H 0.1600 -0.4317 0.3114 0.055 Uiso 1 1 calc R . .
C13 C 0.0804(6) -0.4484(5) 0.2093(4) 0.0427(17) Uani 1 1 d . . .
H13 H 0.0630 -0.5227 0.1973 0.051 Uiso 1 1 calc R . .
C14 C 0.9527(7) 0.1210(6) 0.1318(4) 0.055(2) Uani 1 1 d . . .
H14 H 0.9679 0.1951 0.1399 0.066 Uiso 1 1 calc R . .
C15 C 0.8942(7) 0.0607(6) 0.0648(4) 0.054(2) Uani 1 1 d . . .
H15 H 0.8719 0.0941 0.0289 0.065 Uiso 1 1 calc R . .
C16 C 0.8686(6) -0.0465(6) 0.0504(4) 0.0407(17) Uani 1 1 d . . .
C17 C 0.9035(8) -0.0888(6) 0.1061(4) 0.062(2) Uani 1 1 d . . .
H17 H 0.8860 -0.1630 0.0994 0.074 Uiso 1 1 calc R . .
C18 C 0.9644(8) -0.0230(6) 0.1720(4) 0.063(2) Uani 1 1 d . . .
H18 H 0.9891 -0.0540 0.2086 0.076 Uiso 1 1 calc R . .
C19 C 0.8011(6) -0.1197(6) -0.0213(4) 0.0498(19) Uani 1 1 d . . .
H19A H 0.8027 -0.0769 -0.0575 0.060 Uiso 1 1 calc R . .
H19B H 0.8453 -0.1704 -0.0349 0.060 Uiso 1 1 calc R . .
C20 C 0.6666(6) -0.1812(6) -0.0201(4) 0.056(2) Uani 1 1 d . . .
H20A H 0.6643 -0.2156 0.0205 0.067 Uiso 1 1 calc R . .
H20B H 0.6196 -0.1310 -0.0134 0.067 Uiso 1 1 calc R . .
C21 C 0.6046(7) -0.2650(6) -0.0875(4) 0.056(2) Uani 1 1 d . . .
H21A H 0.6045 -0.2309 -0.1282 0.067 Uiso 1 1 calc R . .
H21B H 0.6521 -0.3147 -0.0949 0.067 Uiso 1 1 calc R . .
C22 C 0.2576(7) -0.3405(7) -0.0872(5) 0.062(2) Uani 1 1 d . . .
H22 H 0.1941 -0.3100 -0.0945 0.075 Uiso 1 1 calc R . .
C23 C 0.3762(8) -0.2836(7) -0.0932(5) 0.072(3) Uani 1 1 d . . .
H23 H 0.3919 -0.2159 -0.1039 0.086 Uiso 1 1 calc R . .
C24 C 0.4732(7) -0.3255(6) -0.0835(4) 0.0486(19) Uani 1 1 d . . .
C25 C 0.4410(7) -0.4247(6) -0.0681(4) 0.053(2) Uani 1 1 d . . .
H25 H 0.5024 -0.4573 -0.0607 0.064 Uiso 1 1 calc R . .
C26 C 0.3199(7) -0.4772(6) -0.0633(4) 0.0516(19) Uani 1 1 d . . .
H26 H 0.3010 -0.5457 -0.0536 0.062 Uiso 1 1 calc R . .
C27 C 1.0807(7) 0.1832(6) 0.5491(4) 0.0519(19) Uani 1 1 d . . .
H27 H 1.0760 0.1121 0.5318 0.062 Uiso 1 1 calc R . .
C28 C 1.1265(7) 0.2291(7) 0.6207(4) 0.054(2) Uani 1 1 d . . .
H28 H 1.1526 0.1886 0.6505 0.065 Uiso 1 1 calc R . .
C29 C 1.1348(6) 0.3312(6) 0.6488(4) 0.0470(19) Uani 1 1 d . . .
C30 C 1.0930(7) 0.3848(6) 0.6012(4) 0.0515(19) Uani 1 1 d . . .
H30 H 1.0955 0.4556 0.6176 0.062 Uiso 1 1 calc R . .
C31 C 1.0479(7) 0.3362(6) 0.5303(4) 0.0460(18) Uani 1 1 d . . .
H31 H 1.0196 0.3746 0.4996 0.055 Uiso 1 1 calc R . .
C32 C 1.1885(7) 0.3852(7) 0.7256(4) 0.063(2) Uani 1 1 d . . .
H32A H 1.2067 0.3332 0.7512 0.076 Uiso 1 1 calc R . .
H32B H 1.1267 0.4111 0.7474 0.076 Uiso 1 1 calc R . .
C33 C 1.3095(7) 0.4801(6) 0.7333(4) 0.060(2) Uani 1 1 d . . .
H33A H 1.2915 0.5309 0.7065 0.072 Uiso 1 1 calc R . .
H33B H 1.3372 0.5171 0.7836 0.072 Uiso 1 1 calc R . .
C34 C 1.4129(7) 0.4453(6) 0.7069(4) 0.053(2) Uani 1 1 d . . .
H34A H 1.4309 0.3946 0.7338 0.064 Uiso 1 1 calc R . .
H34B H 1.3850 0.4082 0.6566 0.064 Uiso 1 1 calc R . .
C35 C 1.6438(7) 0.6951(6) 0.6810(4) 0.061(2) Uani 1 1 d . . .
H35 H 1.6424 0.7454 0.6530 0.073 Uiso 1 1 calc R . .
C36 C 1.5357(7) 0.6114(7) 0.6748(4) 0.066(2) Uani 1 1 d . . .
H36 H 1.4644 0.6059 0.6426 0.080 Uiso 1 1 calc R . .
C37 C 1.5306(6) 0.5370(5) 0.7141(4) 0.0396(16) Uani 1 1 d . . .
C38 C 1.6380(7) 0.5505(6) 0.7591(4) 0.055(2) Uani 1 1 d . . .
H38 H 1.6404 0.5012 0.7876 0.066 Uiso 1 1 calc R . .
C39 C 1.7440(7) 0.6368(7) 0.7631(4) 0.057(2) Uani 1 1 d . . .
H39 H 1.8161 0.6442 0.7954 0.068 Uiso 1 1 calc R . .
C40 C 1.4927(9) 0.3056(9) 0.4924(5) 0.068(3) Uani 1 1 d . . .
C41 C 1.5657(14) 0.4062(10) 0.5260(6) 0.092(3) Uani 1 1 d . A .
H41 H 1.5280 0.4483 0.5535 0.111 Uiso 1 1 calc R . .
C42 C 1.6850(15) 0.4507(12) 0.5238(7) 0.115(4) Uani 1 1 d . . .
H42 H 1.7302 0.5214 0.5478 0.138 Uiso 1 1 calc R A .
C43 C 1.7379(11) 0.3875(13) 0.4844(8) 0.110(5) Uani 1 1 d . A .
H43 H 1.8226 0.4160 0.4818 0.132 Uiso 1 1 calc R . .
C44 C 1.6740(12) 0.2841(11) 0.4484(6) 0.088(3) Uani 1 1 d . . .
H44 H 1.7133 0.2432 0.4212 0.105 Uiso 1 1 calc R A .
C45 C 1.5459(10) 0.2409(8) 0.4538(5) 0.072(3) Uani 1 1 d . A .
C46 C 0.5562(15) 0.0378(14) 0.1594(10) 0.107(4) Uani 1 1 d . . .
C47 C 0.475(2) -0.0416(16) 0.1049(9) 0.128(6) Uani 1 1 d . B .
H47 H 0.5078 -0.0762 0.0695 0.154 Uiso 1 1 calc R . .
C48 C 0.354(3) -0.0709(16) 0.1005(13) 0.174(10) Uani 1 1 d . . .
H48 H 0.3014 -0.1212 0.0605 0.209 Uiso 1 1 calc R B .
C49 C 0.3051(18) -0.0300(16) 0.1518(14) 0.152(8) Uani 1 1 d . B .
H49 H 0.2185 -0.0548 0.1503 0.182 Uiso 1 1 calc R . .
C50 C 0.3804(19) 0.0482(15) 0.2073(8) 0.116(5) Uani 1 1 d . . .
H50 H 0.3439 0.0775 0.2432 0.140 Uiso 1 1 calc R B .
C51 C 0.5052(17) 0.0854(10) 0.2128(7) 0.104(4) Uani 1 1 d . B .
N11 N 0.5773(10) -0.3035(8) 0.1373(5) 0.107(3) Uani 1 1 d . . .
C52 C 0.4728(12) -0.3169(8) 0.1280(5) 0.075(3) Uani 1 1 d . . .
C53 C 0.3406(10) -0.3371(8) 0.1176(5) 0.091(3) Uani 1 1 d . . .
H53A H 0.2979 -0.4135 0.1059 0.137 Uiso 1 1 calc R . .
H53B H 0.3158 -0.3063 0.0789 0.137 Uiso 1 1 calc R . .
H53C H 0.3187 -0.3052 0.1610 0.137 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
N5 Cu1 N1 109.9(2) . .
N5 Cu1 I2 111.82(17) . .
N1 Cu1 I2 107.78(16) . .
N5 Cu1 Cu2 133.56(15) . .
N1 Cu1 Cu2 116.00(16) . .
I2 Cu1 Cu2 60.41(3) . .
N5 Cu1 I1 104.09(16) . .
N1 Cu1 I1 103.63(16) . .
I2 Cu1 I1 119.16(4) . .
Cu2 Cu1 I1 59.15(3) . .
N3 Cu2 N6 115.1(2) . 2_866
N3 Cu2 I1 107.60(17) . .
N6 Cu2 I1 107.79(16) 2_866 .
N3 Cu2 I2 106.15(17) . .
N6 Cu2 I2 101.31(16) 2_866 .
I1 Cu2 I2 119.19(4) . .
N3 Cu2 Cu1 118.73(16) . .
N6 Cu2 Cu1 125.89(16) 2_866 .
I1 Cu2 Cu1 60.54(3) . .
I2 Cu2 Cu1 59.05(3) . .
N2 Cu3 N4 107.2(2) . 2_545
N2 Cu3 I3 109.97(16) . 2_545
N4 Cu3 I3 108.28(17) 2_545 2_545
N2 Cu3 I3 105.39(16) . .
N4 Cu3 I3 107.09(18) 2_545 .
I3 Cu3 I3 118.40(4) 2_545 .
N2 Cu3 Cu3 126.30(15) . 2_545
N4 Cu3 Cu3 126.37(16) 2_545 2_545
I3 Cu3 Cu3 59.98(4) 2_545 2_545
I3 Cu3 Cu3 58.42(4) . 2_545
Cu2 I1 Cu1 60.32(3) . .
Cu1 I2 Cu2 60.53(3) . .
Cu3 I3 Cu3 61.60(4) 2_545 .
C5 N1 C1 115.7(6) . .
C5 N1 Cu1 123.0(5) . .
C1 N1 Cu1 121.2(4) . .
C13 N2 C9 116.4(6) . .
C13 N2 Cu3 120.4(4) . .
C9 N2 Cu3 123.0(5) . .
C14 N3 C18 115.8(6) . .
C14 N3 Cu2 121.4(5) . .
C18 N3 Cu2 122.7(5) . .
C22 N4 C26 116.5(6) . .
C22 N4 Cu3 120.7(5) . 2_545
C26 N4 Cu3 122.9(5) . 2_545
C27 N5 C31 117.4(6) . .
C27 N5 Cu1 120.8(5) . .
C31 N5 Cu1 121.8(5) . .
C39 N6 C35 114.8(6) . .
C39 N6 Cu2 122.6(5) . 2_866
C35 N6 Cu2 121.9(5) . 2_866
C40 N7 H7A 120.0 . .
C40 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C45 N8 H8A 120.0 . .
C45 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
C46 N9 H9B 120.0 . .
C46 N9 H9A 120.0 . .
H9B N9 H9A 120.0 . .
C51 N10 H10A 120.0 . .
C51 N10 H10B 120.0 . .
H10A N10 H10B 120.0 . .
N1 C1 C2 123.1(6) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 120.9(7) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 115.6(6) . .
C2 C3 C6 122.9(6) . .
C4 C3 C6 121.5(6) . .
C5 C4 C3 120.3(6) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
N1 C5 C4 124.3(6) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C3 C6 C7 112.3(6) . .
C3 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C3 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
C6 C7 C8 113.6(6) . .
C6 C7 H7C 108.8 . .
C8 C7 H7C 108.8 . .
C6 C7 H7D 108.8 . .
C8 C7 H7D 108.8 . .
H7C C7 H7D 107.7 . .
C11 C8 C7 113.8(5) . .
C11 C8 H8C 108.8 . .
C7 C8 H8C 108.8 . .
C11 C8 H8D 108.8 . .
C7 C8 H8D 108.8 . .
H8C C8 H8D 107.7 . .
N2 C9 C10 122.7(6) . .
N2 C9 H9 118.7 . .
C10 C9 H9 118.7 . .
C11 C10 C9 121.2(7) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C12 115.8(6) . .
C10 C11 C8 121.4(7) . .
C12 C11 C8 122.7(6) . .
C11 C12 C13 120.8(7) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
N2 C13 C12 123.1(6) . .
N2 C13 H13 118.5 . .
C12 C13 H13 118.5 . .
N3 C14 C15 124.5(7) . .
N3 C14 H14 117.7 . .
C15 C14 H14 117.7 . .
C16 C15 C14 120.2(7) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C15 C16 C17 116.1(7) . .
C15 C16 C19 123.8(7) . .
C17 C16 C19 120.1(7) . .
C16 C17 C18 120.6(7) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
N3 C18 C17 122.7(7) . .
N3 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
C20 C19 C16 112.3(6) . .
C20 C19 H19A 109.1 . .
C16 C19 H19A 109.1 . .
C20 C19 H19B 109.1 . .
C16 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C21 C20 C19 112.7(6) . .
C21 C20 H20A 109.1 . .
C19 C20 H20A 109.1 . .
C21 C20 H20B 109.1 . .
C19 C20 H20B 109.1 . .
H20A C20 H20B 107.8 . .
C24 C21 C20 111.1(6) . .
C24 C21 H21A 109.4 . .
C20 C21 H21A 109.4 . .
C24 C21 H21B 109.4 . .
C20 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
N4 C22 C23 123.7(8) . .
N4 C22 H22 118.2 . .
C23 C22 H22 118.2 . .
C22 C23 C24 120.5(8) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 115.4(7) . .
C25 C24 C21 122.3(7) . .
C23 C24 C21 122.3(7) . .
C24 C25 C26 120.9(7) . .
C24 C25 H25 119.6 . .
C26 C25 H25 119.6 . .
N4 C26 C25 123.1(7) . .
N4 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
N5 C27 C28 122.4(7) . .
N5 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C29 C28 C27 121.5(8) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C29 C30 115.4(7) . .
C28 C29 C32 123.1(8) . .
C30 C29 C32 121.5(7) . .
C31 C30 C29 121.2(7) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
N5 C31 C30 122.0(7) . .
N5 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C29 C32 C33 111.6(6) . .
C29 C32 H32A 109.3 . .
C33 C32 H32A 109.3 . .
C29 C32 H32B 109.3 . .
C33 C32 H32B 109.3 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 112.5(7) . .
C34 C33 H33A 109.1 . .
C32 C33 H33A 109.1 . .
C34 C33 H33B 109.1 . .
C32 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
C37 C34 C33 112.8(6) . .
C37 C34 H34A 109.0 . .
C33 C34 H34A 109.0 . .
C37 C34 H34B 109.0 . .
C33 C34 H34B 109.0 . .
H34A C34 H34B 107.8 . .
N6 C35 C36 123.9(7) . .
N6 C35 H35 118.0 . .
C36 C35 H35 118.0 . .
C37 C36 C35 121.2(7) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 115.8(7) . .
C36 C37 C34 121.1(7) . .
C38 C37 C34 123.1(6) . .
C37 C38 C39 120.4(7) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
N6 C39 C38 123.9(7) . .
N6 C39 H39 118.1 . .
C38 C39 H39 118.1 . .
N7 C40 C41 108.8(12) . .
N7 C40 C45 132.8(13) . .
C41 C40 C45 118.3(10) . .
C42 C41 C40 126.3(12) . .
C42 C41 H41 116.9 . .
C40 C41 H41 116.9 . .
C41 C42 C43 115.7(14) . .
C41 C42 H42 122.2 . .
C43 C42 H42 122.2 . .
C42 C43 C44 123.4(12) . .
C42 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C43 C44 C45 117.9(10) . .
C43 C44 H44 121.1 . .
C45 C44 H44 121.1 . .
N8 C45 C40 130.5(13) . .
N8 C45 C44 111.2(12) . .
C40 C45 C44 118.4(10) . .
N9 C46 C47 135(3) . .
N9 C46 C51 108(3) . .
C47 C46 C51 117.6(14) . .
C48 C47 C46 122.8(17) . .
C48 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
C47 C48 C49 120(2) . .
C47 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C48 C49 C50 120(2) . .
C48 C49 H49 120.1 . .
C50 C49 H49 120.1 . .
C51 C50 C49 122.7(15) . .
C51 C50 H50 118.6 . .
C49 C50 H50 118.6 . .
C50 C51 N10 128.4(17) . .
C50 C51 C46 116.9(15) . .
N10 C51 C46 114.5(19) . .
N11 C52 C53 177.8(12) . .
C52 C53 H53A 109.5 . .
C52 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C52 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N5 2.056(6) .
Cu1 N1 2.057(6) .
Cu1 I2 2.6443(12) .
Cu1 Cu2 2.6844(14) .
Cu1 I1 2.6902(12) .
Cu2 N3 2.044(6) .
Cu2 N6 2.049(6) 2_866
Cu2 I1 2.6526(12) .
Cu2 I2 2.6812(12) .
Cu3 N2 2.049(5) .
Cu3 N4 2.063(6) 2_545
Cu3 I3 2.6219(12) 2_545
Cu3 I3 2.6648(12) .
Cu3 Cu3 2.7072(18) 2_545
I3 Cu3 2.6219(12) 2_545
N1 C5 1.329(8) .
N1 C1 1.337(8) .
N2 C13 1.333(8) .
N2 C9 1.342(8) .
N3 C14 1.320(9) .
N3 C18 1.325(9) .
N4 C22 1.316(9) .
N4 C26 1.338(9) .
N4 Cu3 2.063(6) 2_545
N5 C27 1.331(9) .
N5 C31 1.335(8) .
N6 C39 1.323(9) .
N6 C35 1.327(9) .
N6 Cu2 2.049(5) 2_866
N7 C40 1.335(17) .
N7 H7A 0.8700 .
N7 H7B 0.8700 .
N8 C45 1.262(16) .
N8 H8A 0.8700 .
N8 H8B 0.8700 .
N9 C46 1.17(3) .
N9 H9B 0.8700 .
N9 H9A 0.8700 .
N10 C51 1.37(2) .
N10 H10A 0.8700 .
N10 H10B 0.8700 .
C1 C2 1.380(9) .
C1 H1 0.9400 .
C2 C3 1.373(9) .
C2 H2 0.9400 .
C3 C4 1.385(9) .
C3 C6 1.505(9) .
C4 C5 1.365(9) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.508(9) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 C8 1.522(9) .
C7 H7C 0.9800 .
C7 H7D 0.9800 .
C8 C11 1.494(9) .
C8 H8C 0.9800 .
C8 H8D 0.9800 .
C9 C10 1.387(9) .
C9 H9 0.9400 .
C10 C11 1.368(9) .
C10 H10 0.9400 .
C11 C12 1.377(9) .
C12 C13 1.386(9) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C15 1.375(10) .
C14 H14 0.9400 .
C15 C16 1.354(9) .
C15 H15 0.9400 .
C16 C17 1.375(10) .
C16 C19 1.520(9) .
C17 C18 1.387(10) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.518(9) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C20 C21 1.505(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C21 C24 1.499(10) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C22 C23 1.374(10) .
C22 H22 0.9400 .
C23 C24 1.390(11) .
C23 H23 0.9400 .
C24 C25 1.370(10) .
C25 C26 1.376(10) .
C25 H25 0.9400 .
C26 H26 0.9400 .
C27 C28 1.383(10) .
C27 H27 0.9400 .
C28 C29 1.357(10) .
C28 H28 0.9400 .
C29 C30 1.389(10) .
C29 C32 1.503(10) .
C30 C31 1.377(9) .
C30 H30 0.9400 .
C31 H31 0.9400 .
C32 C33 1.550(10) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C33 C34 1.504(10) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C34 C37 1.503(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C35 C36 1.377(10) .
C35 H35 0.9400 .
C36 C37 1.351(10) .
C36 H36 0.9400 .
C37 C38 1.361(9) .
C38 C39 1.391(10) .
C38 H38 0.9400 .
C39 H39 0.9400 .
C40 C41 1.358(14) .
C40 C45 1.370(12) .
C41 C42 1.325(16) .
C41 H41 0.9400 .
C42 C43 1.362(17) .
C42 H42 0.9400 .
C43 C44 1.375(16) .
C43 H43 0.9400 .
C44 C45 1.428(14) .
C44 H44 0.9400 .
C46 C47 1.38(2) .
C46 C51 1.397(18) .
C47 C48 1.31(2) .
C47 H47 0.9400 .
C48 C49 1.31(2) .
C48 H48 0.9400 .
C49 C50 1.36(2) .
C49 H49 0.9400 .
C50 C51 1.347(18) .
C50 H50 0.9400 .
N11 C52 1.139(13) .
C52 C53 1.434(14) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C53 H53C 0.9700 .
