#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:46:14 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049212.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_7049212
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Lin, Jun-Fu'
_publ_section_title
;
 Crystal-engineering and luminescence studies of
 1,3,5-tris(3-pyridylethynyl)benzene or
 1,3,5-tris(4-pyridylethynyl)benzene with copper(i) iodides.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4057
_journal_paper_doi               10.1039/c8dt04904a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C54 H30 Cu3 I3 N6'
_chemical_formula_sum            'C54 H36 Cu3 I3 N6'
_chemical_formula_weight         1340.21
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc217h93
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-05 deposited with the CCDC.    2019-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.22
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.599(3)
_cell_length_b                   24.880(4)
_cell_length_c                   14.068(2)
_cell_measurement_reflns_used    650
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.18
_cell_volume                     6026.4(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30512
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.183
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9904
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.0644
_exptl_crystal_size_mid          0.0581
_exptl_crystal_size_min          0.0347
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0748P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1353
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7696
_reflns_number_total             10564
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04904a2.cif
_cod_data_source_block           ljf06-sr_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049209--7049213.cif.
;
_cod_original_cell_volume        6026.3(15)
_cod_database_code               7049212
_shelx_shelxl_version_number     2014/7
_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.
;
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
N5 N 0.8657(3) 0.9897(2) 0.7799(5) 0.0426(16) Uani 1 1 d . .
I1 I 0.08425(2) 0.66050(2) 0.06366(3) 0.02609(13) Uani 1 1 d . .
I2 I 0.33224(2) 0.62021(2) 0.17511(4) 0.03152(14) Uani 1 1 d . .
I3 I 1.01629(3) 0.90975(2) 1.01169(4) 0.04453(17) Uani 1 1 d . .
Cu1 Cu 0.19581(4) 0.60815(3) 0.02156(7) 0.0277(2) Uani 1 1 d . .
Cu2 Cu 0.20446(4) 0.62011(3) 0.21624(6) 0.0278(2) Uani 1 1 d . .
Cu3 Cu 0.92731(5) 0.99395(3) 0.95078(8) 0.0400(3) Uani 1 1 d . .
N1 N 0.8256(3) 0.4727(2) 0.9899(4) 0.0226(12) Uani 1 1 d . .
N2 N 0.1997(3) 0.64991(19) 0.8996(4) 0.0227(12) Uani 1 1 d . .
N3 N 0.8209(3) 0.9853(2) 0.9643(5) 0.0328(14) Uani 1 1 d . .
N4 N 0.2333(3) 0.6622(2) 0.3526(4) 0.0255(12) Uani 1 1 d . .
N6 N 0.8388(3) 0.45171(19) 0.7523(4) 0.0224(12) Uani 1 1 d . .
C1 C 0.8995(4) 0.4891(3) 1.0205(5) 0.0295(16) Uani 1 1 d . .
H1 H 0.9395 0.4630 1.0458 0.035 Uiso 1 1 calc R U
C2 C 0.9207(4) 0.5425(3) 1.0171(6) 0.0333(17) Uani 1 1 d . .
H2 H 0.9737 0.5524 1.0377 0.040 Uiso 1 1 calc R U
C3 C 0.8621(4) 0.5810(3) 0.9827(5) 0.0295(16) Uani 1 1 d . .
H3 H 0.8745 0.6177 0.9785 0.035 Uiso 1 1 calc R U
C4 C 0.7857(4) 0.5650(3) 0.9548(5) 0.0270(15) Uani 1 1 d . .
C5 C 0.7700(4) 0.5106(2) 0.9575(5) 0.0244(15) Uani 1 1 d . .
H5 H 0.7173 0.4995 0.9352 0.029 Uiso 1 1 calc R U
C6 C 0.7253(4) 0.6047(3) 0.9269(5) 0.0267(15) Uani 1 1 d . .
C7 C 0.6803(4) 0.6409(3) 0.9101(5) 0.0287(15) Uani 1 1 d . .
C8 C 0.6281(4) 0.6864(3) 0.8944(5) 0.0244(15) Uani 1 1 d . .
C9 C 0.5479(4) 0.6786(3) 0.8681(5) 0.0262(15) Uani 1 1 d . .
H9 H 0.5269 0.6434 0.8597 0.031 Uiso 1 1 calc R U
C10 C 0.4999(3) 0.7233(2) 0.8546(5) 0.0223(14) Uani 1 1 d . .
C11 C 0.5303(3) 0.7750(2) 0.8644(5) 0.0225(14) Uani 1 1 d . .
H11 H 0.4967 0.8052 0.8529 0.027 Uiso 1 1 calc R U
C12 C 0.6101(3) 0.7826(2) 0.8913(5) 0.0227(14) Uani 1 1 d . .
C13 C 0.6584(4) 0.7386(2) 0.9051(5) 0.0244(15) Uani 1 1 d . .
H13 H 0.7124 0.7437 0.9220 0.029 Uiso 1 1 calc R U
C14 C 0.6427(3) 0.8360(3) 0.9055(5) 0.0289(16) Uani 1 1 d . .
C15 C 0.6736(4) 0.8798(3) 0.9218(5) 0.0287(16) Uani 1 1 d . .
C16 C 0.7082(4) 0.9316(3) 0.9411(5) 0.0273(15) Uani 1 1 d . .
C17 C 0.6694(4) 0.9766(3) 0.9533(6) 0.0357(18) Uani 1 1 d . .
H17 H 0.6171 0.9739 0.9480 0.043 Uiso 1 1 calc R U
C18 C 0.7068(4) 1.0251(3) 0.9730(6) 0.041(2) Uani 1 1 d . .
H18 H 0.6810 1.0562 0.9835 0.049 Uiso 1 1 calc R U
C19 C 0.7820(4) 1.0288(3) 0.9775(6) 0.0351(17) Uani 1 1 d . .
H19 H 0.8072 1.0628 0.9902 0.042 Uiso 1 1 calc R U
C20 C 0.7846(4) 0.9381(3) 0.9484(5) 0.0310(16) Uani 1 1 d . .
H20 H 0.8122 0.9072 0.9417 0.037 Uiso 1 1 calc R U
C21 C 0.4193(4) 0.7150(2) 0.8346(5) 0.0251(15) Uani 1 1 d . .
C22 C 0.3535(4) 0.7069(2) 0.8225(5) 0.0257(15) Uani 1 1 d . .
C23 C 0.2759(3) 0.6953(2) 0.8175(5) 0.0231(14) Uani 1 1 d . .
C24 C 0.2086(4) 0.7152(3) 0.7430(5) 0.0299(16) Uani 1 1 d . .
H24 H 0.2109 0.7381 0.6903 0.036 Uiso 1 1 calc R U
C25 C 0.1372(4) 0.7008(3) 0.7468(5) 0.0314(17) Uani 1 1 d . .
H25 H 0.0900 0.7132 0.6958 0.038 Uiso 1 1 calc R U
C26 C 0.1361(3) 0.6689(2) 0.8245(5) 0.0264(15) Uani 1 1 d . .
H26 H 0.0870 0.6594 0.8258 0.032 Uiso 1 1 calc R U
C27 C 0.2687(3) 0.6632(2) 0.8949(5) 0.0224(14) Uani 1 1 d . .
H27 H 0.3148 0.6500 0.9469 0.027 Uiso 1 1 calc R U
C28 C 0.1809(4) 0.6838(3) 0.3837(5) 0.0292(16) Uani 1 1 d . .
H28 H 0.1274 0.6788 0.3429 0.035 Uiso 1 1 calc R U
C29 C 0.2010(4) 0.7133(3) 0.4728(6) 0.0331(17) Uani 1 1 d . .
H29 H 0.1616 0.7280 0.4926 0.040 Uiso 1 1 calc R U
C30 C 0.2793(4) 0.7217(3) 0.5342(5) 0.0286(16) Uani 1 1 d . .
H30 H 0.2942 0.7424 0.5954 0.034 Uiso 1 1 calc R U
C31 C 0.3340(3) 0.6988(2) 0.5023(5) 0.0249(15) Uani 1 1 d . .
C32 C 0.3090(4) 0.6696(2) 0.4116(5) 0.0248(15) Uani 1 1 d . .
H32 H 0.3470 0.6542 0.3898 0.030 Uiso 1 1 calc R U
C33 C 0.4167(4) 0.7055(3) 0.5558(5) 0.0251(15) Uani 1 1 d . .
C34 C 0.4855(4) 0.7105(2) 0.5897(5) 0.0269(15) Uani 1 1 d . .
C35 C 0.5688(3) 0.7178(3) 0.6267(5) 0.0250(15) Uani 1 1 d . .
C36 C 0.6176(4) 0.6732(2) 0.6461(5) 0.0250(15) Uani 1 1 d . .
H36 H 0.5969 0.6379 0.6391 0.030 Uiso 1 1 calc R U
C37 C 0.6979(4) 0.6813(3) 0.6763(5) 0.0268(15) Uani 1 1 d . .
C38 C 0.7283(3) 0.7331(2) 0.6882(5) 0.0213(14) Uani 1 1 d . .
H38 H 0.7828 0.7382 0.7098 0.026 Uiso 1 1 calc R U
C39 C 0.6797(3) 0.7771(2) 0.6687(5) 0.0236(14) Uani 1 1 d . .
C40 C 0.5989(3) 0.7694(2) 0.6373(5) 0.0223(14) Uani 1 1 d . .
H40 H 0.5651 0.7995 0.6235 0.027 Uiso 1 1 calc R U
C41 C 0.7089(4) 0.8304(3) 0.6767(5) 0.0279(16) Uani 1 1 d . .
C42 C 0.7318(4) 0.8758(3) 0.6820(5) 0.0283(16) Uani 1 1 d . .
C43 C 0.7595(4) 0.9294(3) 0.6948(5) 0.0298(16) Uani 1 1 d . .
C44 C 0.8371(4) 0.9404(3) 0.7552(6) 0.0406(19) Uani 1 1 d . .
H44 H 0.8715 0.9109 0.7801 0.049 Uiso 1 1 calc R U
C45 C 0.8180(4) 1.0315(3) 0.7415(6) 0.0362(18) Uani 1 1 d . .
H45 H 0.8378 1.0670 0.7576 0.043 Uiso 1 1 calc R U
C46 C 0.7400(5) 1.0243(3) 0.6784(7) 0.049(2) Uani 1 1 d . .
H46 H 0.7078 1.0545 0.6506 0.059 Uiso 1 1 calc R U
C47 C 0.7101(4) 0.9735(3) 0.6568(6) 0.0414(19) Uani 1 1 d . .
H47 H 0.6566 0.9682 0.6165 0.050 Uiso 1 1 calc R U
C48 C 0.7471(4) 0.6349(3) 0.6936(5) 0.0278(16) Uani 1 1 d . .
C49 C 0.7857(4) 0.5949(3) 0.7072(5) 0.0295(16) Uani 1 1 d . .
C50 C 0.8303(3) 0.5465(3) 0.7188(5) 0.0260(15) Uani 1 1 d . .
C51 C 0.8007(4) 0.4983(2) 0.7378(5) 0.0247(15) Uani 1 1 d . .
H51 H 0.7505 0.4985 0.7406 0.030 Uiso 1 1 calc R U
C52 C 0.9084(4) 0.4516(3) 0.7453(5) 0.0281(16) Uani 1 1 d . .
H52 H 0.9358 0.4185 0.7545 0.034 Uiso 1 1 calc R U
C53 C 0.9425(4) 0.4974(3) 0.7254(6) 0.0368(18) Uani 1 1 d . .
H53 H 0.9916 0.4957 0.7193 0.044 Uiso 1 1 calc R U
C54 C 0.9030(4) 0.5461(3) 0.7145(5) 0.0316(17) Uani 1 1 d . .
H54 H 0.9261 0.5785 0.7043 0.038 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'
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
C44 N5 C45 118.1(6) . .
C44 N5 Cu3 108.4(5) . .
C45 N5 Cu3 112.8(5) . .
Cu2 I1 Cu1 60.68(3) . .
Cu2 I2 Cu1 61.15(3) . .
Cu3 I3 Cu3 58.73(3) 3_777 .
N2 Cu1 N1 120.3(2) 1_554 3_666
N2 Cu1 I2 107.51(14) 1_554 .
N1 Cu1 I2 105.83(14) 3_666 .
N2 Cu1 Cu2 142.53(14) 1_554 .
N1 Cu1 Cu2 97.11(15) 3_666 .
I2 Cu1 Cu2 59.34(3) . .
N2 Cu1 I1 102.40(14) 1_554 .
N1 Cu1 I1 110.45(14) 3_666 .
I2 Cu1 I1 110.15(3) . .
Cu2 Cu1 I1 58.65(3) . .
N4 Cu2 N6 102.9(2) . 3_666
N4 Cu2 I1 113.80(15) . .
N6 Cu2 I1 102.90(14) 3_666 .
N4 Cu2 I2 105.23(14) . .
N6 Cu2 I2 119.98(14) 3_666 .
I1 Cu2 I2 112.04(3) . .
N4 Cu2 Cu1 153.08(15) . .
N6 Cu2 Cu1 104.03(15) 3_666 .
I1 Cu2 Cu1 60.68(3) . .
I2 Cu2 Cu1 59.52(3) . .
N3 Cu3 N5 88.6(2) . .
N3 Cu3 Cu3 144.83(18) . 3_777
N5 Cu3 Cu3 126.58(17) . 3_777
N3 Cu3 I3 113.94(16) . 3_777
N5 Cu3 I3 105.40(16) . 3_777
Cu3 Cu3 I3 60.98(3) 3_777 3_777
N3 Cu3 I3 113.33(16) . .
N5 Cu3 I3 108.58(16) . .
Cu3 Cu3 I3 60.30(4) 3_777 .
I3 Cu3 I3 121.27(3) 3_777 .
C1 N1 C5 117.4(5) . .
C1 N1 Cu1 118.0(4) . 3_666
C5 N1 Cu1 124.1(4) . 3_666
C26 N2 C27 116.5(5) . .
C26 N2 Cu1 123.0(4) . 1_556
C27 N2 Cu1 120.3(4) . 1_556
C20 N3 C19 117.7(6) . .
C20 N3 Cu3 121.3(5) . .
C19 N3 Cu3 120.5(4) . .
C28 N4 C32 118.0(6) . .
C28 N4 Cu2 123.1(4) . .
C32 N4 Cu2 118.9(4) . .
C51 N6 C52 117.7(5) . .
C51 N6 Cu2 123.7(4) . 3_666
C52 N6 Cu2 118.6(4) . 3_666
N1 C1 C2 123.3(6) . .
C1 C2 C3 118.3(6) . .
C4 C3 C2 119.1(6) . .
C3 C4 C5 118.4(6) . .
C3 C4 C6 119.6(6) . .
C5 C4 C6 121.9(6) . .
N1 C5 C4 123.4(6) . .
C7 C6 C4 173.7(7) . .
C6 C7 C8 177.0(8) . .
C13 C8 C9 120.0(6) . .
C13 C8 C7 119.2(6) . .
C9 C8 C7 120.8(6) . .
C10 C9 C8 119.1(6) . .
C11 C10 C9 120.6(6) . .
C11 C10 C21 120.5(5) . .
C9 C10 C21 118.8(6) . .
C10 C11 C12 120.1(6) . .
C13 C12 C11 119.7(6) . .
C13 C12 C14 119.6(6) . .
C11 C12 C14 120.7(6) . .
C12 C13 C8 120.4(6) . .
C15 C14 C12 176.5(7) . .
C14 C15 C16 178.8(7) . .
C17 C16 C20 117.5(6) . .
C17 C16 C15 122.7(6) . .
C20 C16 C15 119.8(6) . .
C18 C17 C16 119.6(6) . .
C17 C18 C19 119.8(7) . .
N3 C19 C18 121.7(6) . .
N3 C20 C16 123.7(6) . .
C22 C21 C10 176.7(7) . .
C21 C22 C23 174.8(7) . .
C24 C23 C27 117.9(6) . .
C24 C23 C22 124.4(6) . .
C27 C23 C22 117.6(6) . .
C23 C24 C25 118.7(6) . .
C26 C25 C24 119.0(6) . .
N2 C26 C25 124.4(6) . .
N2 C27 C23 123.5(6) . .
N4 C28 C29 122.5(6) . .
C28 C29 C30 120.1(6) . .
C31 C30 C29 117.4(6) . .
C30 C31 C32 118.9(6) . .
C30 C31 C33 123.6(6) . .
C32 C31 C33 117.4(6) . .
N4 C32 C31 123.1(6) . .
C34 C33 C31 172.8(7) . .
C33 C34 C35 177.5(8) . .
C40 C35 C36 120.6(6) . .
C40 C35 C34 119.3(6) . .
C36 C35 C34 120.0(6) . .
C35 C36 C37 119.0(6) . .
C38 C37 C36 120.4(6) . .
C38 C37 C48 121.4(6) . .
C36 C37 C48 118.2(6) . .
C39 C38 C37 120.3(6) . .
C38 C39 C40 119.6(6) . .
C38 C39 C41 121.5(6) . .
C40 C39 C41 118.8(6) . .
C35 C40 C39 119.9(5) . .
C42 C41 C39 178.4(7) . .
C41 C42 C43 176.4(7) . .
C44 C43 C47 117.2(6) . .
C44 C43 C42 120.2(6) . .
C47 C43 C42 122.3(6) . .
N5 C44 C43 123.9(7) . .
N5 C45 C46 121.7(7) . .
C47 C46 C45 119.9(7) . .
C46 C47 C43 119.1(7) . .
C49 C48 C37 177.5(7) . .
C48 C49 C50 177.5(8) . .
C54 C50 C51 118.1(6) . .
C54 C50 C49 122.3(6) . .
C51 C50 C49 119.6(6) . .
N6 C51 C50 123.7(6) . .
N6 C52 C53 122.9(6) . .
C52 C53 C54 118.5(6) . .
C50 C54 C53 119.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N5 C44 1.331(9) .
N5 C45 1.341(9) .
N5 Cu3 2.241(7) .
I1 Cu2 2.6432(9) .
I1 Cu1 2.6985(9) .
I2 Cu2 2.6501(10) .
I2 Cu1 2.6550(9) .
I3 Cu3 2.5883(10) 3_777
I3 Cu3 2.6056(10) .
Cu1 N2 2.030(5) 1_554
Cu1 N1 2.046(5) 3_666
Cu1 Cu2 2.6985(13) .
Cu2 N4 2.070(5) .
Cu2 N6 2.075(5) 3_666
Cu3 N3 2.070(6) .
Cu3 Cu3 2.5469(16) 3_777
Cu3 I3 2.5884(10) 3_777
N1 C1 1.340(8) .
N1 C5 1.344(8) .
N1 Cu1 2.046(5) 3_666
N2 C26 1.339(8) .
N2 C27 1.351(7) .
N2 Cu1 2.030(5) 1_556
N3 C20 1.330(8) .
N3 C19 1.355(8) .
N4 C28 1.323(8) .
N4 C32 1.350(8) .
N6 C51 1.334(7) .
N6 C52 1.335(8) .
N6 Cu2 2.076(5) 3_666
C1 C2 1.390(9) .
C2 C3 1.393(9) .
C3 C4 1.382(9) .
C4 C5 1.389(8) .
C4 C6 1.435(9) .
C6 C7 1.190(9) .
C7 C8 1.454(9) .
C8 C13 1.399(9) .
C8 C9 1.407(8) .
C9 C10 1.392(8) .
C10 C11 1.391(8) .
C10 C21 1.433(8) .
C11 C12 1.400(8) .
C12 C13 1.383(8) .
C12 C14 1.441(9) .
C14 C15 1.214(9) .
C15 C16 1.419(9) .
C16 C17 1.377(9) .
C16 C20 1.394(8) .
C17 C18 1.369(9) .
C18 C19 1.380(9) .
C21 C22 1.187(8) .
C22 C23 1.446(8) .
C23 C24 1.385(9) .
C23 C27 1.397(9) .
C24 C25 1.396(9) .
C25 C26 1.357(9) .
C28 C29 1.377(9) .
C29 C30 1.400(9) .
C30 C31 1.382(9) .
C31 C32 1.386(9) .
C31 C33 1.444(9) .
C33 C34 1.191(8) .
C34 C35 1.447(8) .
C35 C40 1.386(8) .
C35 C36 1.393(8) .
C36 C37 1.403(8) .
C37 C38 1.392(8) .
C37 C48 1.436(9) .
C38 C39 1.380(8) .
C39 C40 1.410(8) .
C39 C41 1.421(9) .
C41 C42 1.198(8) .
C42 C43 1.418(9) .
C43 C44 1.397(10) .
C43 C47 1.399(10) .
C45 C46 1.396(10) .
C46 C47 1.367(10) .
C48 C49 1.198(9) .
C49 C50 1.437(9) .
C50 C54 1.377(8) .
C50 C51 1.384(9) .
C52 C53 1.382(9) .
C53 C54 1.395(9) .
