#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339377.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_4339377
loop_
_publ_author_name
'Park, Jaejoon'
'Hong, Seunghee'
'Moon, Dohyun'
'Park, Mira'
'Lee, Kyungjin'
'Kang, Sangmi'
'Zou, Yang'
'John, Rohith P.'
'Kim, Ghyung Hwa'
'Lah, Myoung Soo'
_publ_section_title
;
 Porous metal-organic frameworks based on metal-organic polyhedra with
 nanosized cavities as supramolecular building blocks: two-fold
 interpenetrating primitive cubic networks of [Cu6L8]12+ nanocages.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10208
_journal_page_last               10213
_journal_paper_doi               10.1021/ic7013623
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C432 H384 Cu12 N120 O120'
_chemical_formula_weight         9939.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           219
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4a 2 3'
_symmetry_space_group_name_H-M   'F -4 3 c'
_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            8
_cell_length_a                   55.983(7)
_cell_length_b                   55.983(7)
_cell_length_c                   55.983(7)
_cell_measurement_reflns_used    196477
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      1.33
_cell_volume                     175456(4)
_computing_cell_refinement       HKL2000
_computing_data_collection       'PAL ADSC Quantum-210'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'platinum coated silicon double crystal'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            188089
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  0.9359
_exptl_absorpt_correction_T_min  0.9060
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-scalepack
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             40992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.024
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.000066(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         18257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0659
_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)+(0.1513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                13702
_reflns_number_total             18257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7013623-file001.cif
_cod_data_source_block           structure4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        175459(35)
_cod_original_sg_symbol_H-M      F-43c
_cod_database_code               4339377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, z+1'
'-y+1/2, -x+1, z+1'
'y+1/2, -x+1, -z+1'
'-y+1/2, x+1, -z+1'
'x+1/2, z+1, y+1'
'-x+1/2, z+1, -y+1'
'-x+1/2, -z+1, y+1'
'x+1/2, -z+1, -y+1'
'z+1/2, y+1, x+1'
'z+1/2, -y+1, -x+1'
'-z+1/2, y+1, -x+1'
'-z+1/2, -y+1, x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, z+1'
'-y+1, -x+1/2, z+1'
'y+1, -x+1/2, -z+1'
'-y+1, x+1/2, -z+1'
'x+1, z+1/2, y+1'
'-x+1, z+1/2, -y+1'
'-x+1, -z+1/2, y+1'
'x+1, -z+1/2, -y+1'
'z+1, y+1/2, x+1'
'z+1, -y+1/2, -x+1'
'-z+1, y+1/2, -x+1'
'-z+1, -y+1/2, x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, z+1/2'
'-y+1, -x+1, z+1/2'
'y+1, -x+1, -z+1/2'
'-y+1, x+1, -z+1/2'
'x+1, z+1, y+1/2'
'-x+1, z+1, -y+1/2'
'-x+1, -z+1, y+1/2'
'x+1, -z+1, -y+1/2'
'z+1, y+1, x+1/2'
'z+1, -y+1, -x+1/2'
'-z+1, y+1, -x+1/2'
'-z+1, -y+1, x+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 1.0000 0.187459(8) 0.04433(13) Uani 1 2 d S
O1A O 0.55432(3) 0.88790(4) 0.14553(4) 0.0554(5) Uani 1 1 d .
O2A O 0.44280(3) 0.89734(4) 0.14988(4) 0.0528(5) Uani 1 1 d .
N1A N 0.52357(4) 0.97320(4) 0.18689(5) 0.0480(6) Uani 1 1 d .
N2A N 0.58206(4) 0.90859(4) 0.16623(4) 0.0455(5) Uani 1 1 d .
H2A H 0.5963 0.9151 0.1660 0.055 Uiso 1 1 calc R
N3A N 0.47331(4) 0.97537(4) 0.18923(5) 0.0446(5) Uani 1 1 d .
N4A N 0.41052(4) 0.91433(4) 0.16650(4) 0.0414(5) Uani 1 1 d .
H4A H 0.3956 0.9189 0.1645 0.050 Uiso 1 1 calc R
O3A O 0.5000 0.0000 0.14365(5) 0.0615(7) Uani 1 2 d S
N6A N 0.5000 1.0000 0.2500 0.0762(17) Uani 1 4 d S
O5A O 0.5000 1.0000 0.23067(6) 0.0694(8) Uani 1 2 d S
O6A O 0.53050(10) 1.00736(11) 0.24902(11) 0.0892(16) Uani 0.50 1 d P
C1A C 0.53997(5) 0.96995(5) 0.20352(5) 0.0471(6) Uani 1 1 d .
H1A H 0.5414 0.9817 0.2157 0.056 Uiso 1 1 calc R
C2A C 0.55528(5) 0.95051(5) 0.20424(5) 0.0470(6) Uani 1 1 d .
H2A1 H 0.5674 0.9495 0.2161 0.056 Uiso 1 1 calc R
C3A C 0.55275(5) 0.93305(4) 0.18775(5) 0.0424(5) Uani 1 1 d .
C4A C 0.53541(5) 0.93601(5) 0.17036(6) 0.0561(7) Uani 1 1 d .
H4A1 H 0.5334 0.9242 0.1583 0.067 Uiso 1 1 calc R
C5A C 0.52136(6) 0.95571(5) 0.17059(6) 0.0574(7) Uani 1 1 d .
H5A H 0.5094 0.9572 0.1587 0.069 Uiso 1 1 calc R
C6A C 0.56790(5) 0.91065(4) 0.18770(5) 0.0489(6) Uani 1 1 d .
H6A1 H 0.5786 0.9109 0.2018 0.059 Uiso 1 1 calc R
H6A2 H 0.5574 0.8965 0.1891 0.059 Uiso 1 1 calc R
C7A C 0.57441(5) 0.89715(5) 0.14664(5) 0.0470(6) Uani 1 1 d .
C8A C 0.59149(5) 0.89546(5) 0.12612(5) 0.0433(6) Uani 1 1 d .
C9A C 0.58866(5) 0.87687(5) 0.11054(5) 0.0432(6) Uani 1 1 d .
H9A H 0.5759 0.8659 0.1127 0.052 Uiso 1 1 calc R
C10A C 0.47355(5) 0.95848(4) 0.20593(5) 0.0464(6) Uani 1 1 d .
H10A H 0.4854 0.9591 0.2181 0.056 Uiso 1 1 calc R
C11A C 0.45722(5) 0.94008(5) 0.20627(5) 0.0463(6) Uani 1 1 d .
H11A H 0.4579 0.9283 0.2185 0.056 Uiso 1 1 calc R
C12A C 0.43999(4) 0.93882(4) 0.18893(4) 0.0376(5) Uani 1 1 d .
C13A C 0.43918(5) 0.95683(4) 0.17162(5) 0.0462(6) Uani 1 1 d .
H13A H 0.4275 0.9567 0.1593 0.055 Uiso 1 1 calc R
C14A C 0.45595(5) 0.97478(5) 0.17301(6) 0.0492(6) Uani 1 1 d .
H14A H 0.4551 0.9875 0.1618 0.059 Uiso 1 1 calc R
C15A C 0.42200(5) 0.91841(5) 0.18906(5) 0.0466(6) Uani 1 1 d .
H15A H 0.4303 0.9036 0.1940 0.056 Uiso 1 1 calc R
H15B H 0.4096 0.9219 0.2012 0.056 Uiso 1 1 calc R
C16A C 0.42190(5) 0.90373(5) 0.14852(5) 0.0425(5) Uani 1 1 d .
C17A C 0.40722(5) 0.89938(5) 0.12621(5) 0.0387(5) Uani 1 1 d .
C18A C 0.38761(5) 0.91329(5) 0.12006(5) 0.0403(5) Uani 1 1 d .
H18A H 0.3837 0.9270 0.1293 0.048 Uiso 1 1 calc R
Cu2 Cu 0.2500 0.936573(9) 0.2500 0.04660(14) Uani 1 2 d S
O1B O 0.29772(4) 0.88327(4) 0.13182(4) 0.0615(5) Uani 1 1 d .
O2B O 0.13601(4) 0.88847(4) 0.20082(3) 0.0585(5) Uani 1 1 d .
N1B N 0.26837(4) 0.93619(4) 0.21884(4) 0.0426(5) Uani 1 1 d .
N2B N 0.32056(4) 0.91149(5) 0.14911(4) 0.0495(5) Uani 1 1 d .
H2B H 0.3349 0.9150 0.1544 0.059 Uiso 1 1 calc R
N3B N 0.21921(4) 0.93571(4) 0.23153(4) 0.0432(5) Uani 1 1 d .
N4B N 0.15307(4) 0.91368(4) 0.17417(4) 0.0419(5) Uani 1 1 d .
H4B H 0.1578 0.9157 0.1593 0.050 Uiso 1 1 calc R
N5B N 0.2500 0.86538(9) 0.2500 0.273(7) Uani 1 2 d S
O3B O 0.2500 0.89099(5) 0.2500 0.0679(8) Uani 1 2 d S
N6B N 0.2500 1.0000 0.2500 0.097(2) Uani 1 4 d S
O5B O 0.2500 0.98014(5) 0.2500 0.0759(9) Uani 1 2 d S
O6B O 0.27610(11) 1.00033(13) 0.23771(12) 0.0992(18) Uani 0.50 1 d P
C1B C 0.28373(5) 0.91870(6) 0.21465(5) 0.0534(8) Uani 1 1 d .
H1B H 0.2869 0.9076 0.2271 0.064 Uiso 1 1 calc R
C2B C 0.29551(5) 0.91585(5) 0.19271(5) 0.0500(6) Uani 1 1 d .
H2B1 H 0.3066 0.9032 0.1904 0.060 Uiso 1 1 calc R
C3B C 0.29061(5) 0.93191(5) 0.17445(4) 0.0470(6) Uani 1 1 d .
C4B C 0.27494(6) 0.95033(6) 0.17939(5) 0.0560(8) Uani 1 1 d .
H4B1 H 0.2715 0.9620 0.1675 0.067 Uiso 1 1 calc R
C5B C 0.26443(5) 0.95173(6) 0.20153(5) 0.0522(7) Uani 1 1 d .
H5B H 0.2538 0.9646 0.2045 0.063 Uiso 1 1 calc R
C6B C 0.30246(5) 0.92987(5) 0.15022(4) 0.0502(6) Uani 1 1 d .
H6B1 H 0.2901 0.9264 0.1381 0.060 Uiso 1 1 calc R
H6B2 H 0.3098 0.9454 0.1461 0.060 Uiso 1 1 calc R
C7B C 0.31694(5) 0.88987(5) 0.14071(5) 0.0449(6) Uani 1 1 d .
C8B C 0.33733(5) 0.87233(5) 0.14290(5) 0.0415(6) Uani 1 1 d .
C9B C 0.33882(5) 0.85412(5) 0.12627(5) 0.0413(6) Uani 1 1 d .
H9B H 0.3273 0.8531 0.1138 0.050 Uiso 1 1 calc R
C10B C 0.20261(4) 0.95257(5) 0.23416(5) 0.0423(6) Uani 1 1 d .
H10B H 0.2054 0.9653 0.2451 0.051 Uiso 1 1 calc R
C11B C 0.18116(4) 0.95206(5) 0.22132(5) 0.0420(5) Uani 1 1 d .
H11B H 0.1693 0.9640 0.2237 0.050 Uiso 1 1 calc R
C12B C 0.17766(4) 0.93363(5) 0.20506(4) 0.0406(5) Uani 1 1 d .
C13B C 0.19480(5) 0.91661(6) 0.20296(6) 0.0545(7) Uani 1 1 d .
H13B H 0.1925 0.9036 0.1923 0.065 Uiso 1 1 calc R
C14B C 0.21503(5) 0.91796(6) 0.21587(5) 0.0545(8) Uani 1 1 d .
H14B H 0.2268 0.9059 0.2138 0.065 Uiso 1 1 calc R
C15B C 0.15488(4) 0.93367(5) 0.19078(5) 0.0477(6) Uani 1 1 d .
H15C H 0.1411 0.9331 0.2019 0.057 Uiso 1 1 calc R
H15D H 0.1539 0.9488 0.1817 0.057 Uiso 1 1 calc R
C16B C 0.14451(5) 0.89261(5) 0.18078(5) 0.0454(6) Uani 1 1 d .
C17B C 0.14490(5) 0.87347(5) 0.16183(5) 0.0443(6) Uani 1 1 d .
C18B C 0.12743(5) 0.85581(5) 0.16259(5) 0.0450(6) Uani 1 1 d .
H18B H 0.1160 0.8557 0.1752 0.054 Uiso 1 1 calc R
N1N N 0.56443(8) 0.80481(7) 0.13182(7) 0.0987(12) Uani 1 1 d .
O1N O 0.57218(4) 0.82548(4) 0.12963(4) 0.0682(6) Uani 1 1 d .
O2N O 0.55990(7) 0.79168(6) 0.11375(6) 0.1114(11) Uani 1 1 d .
O3N O 0.55614(16) 0.79925(12) 0.15203(9) 0.232(4) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
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
N1A Cu1 N1A 178.18(17) . 2_675
N1A Cu1 N3A 91.43(8) . 2_675
N1A Cu1 N3A 88.66(9) 2_675 2_675
N1A Cu1 N3A 88.66(9) . .
N1A Cu1 N3A 91.43(8) 2_675 .
N3A Cu1 N3A 174.40(16) 2_675 .
N1A Cu1 O5A 90.91(8) . .
N1A Cu1 O5A 90.91(8) 2_675 .
N3A Cu1 O5A 87.20(8) 2_675 .
N3A Cu1 O5A 87.20(8) . .
C1A N1A C5A 116.2(2) . .
C1A N1A Cu1 123.5(2) . .
C5A N1A Cu1 119.82(19) . .
C7A N2A C6A 122.9(2) . .
C10A N3A C14A 118.0(2) . .
C10A N3A Cu1 120.57(18) . .
C14A N3A Cu1 121.30(19) . .
C16A N4A C15A 121.5(2) . .
O5A N6A O5A 180.000(2) 15_465 .
O5A N6A O6A 91.8(2) 15_465 .
O5A N6A O6A 88.2(2) . .
O5A N6A O6A 91.8(2) 15_465 2_675
O5A N6A O6A 88.2(2) . 2_675
O6A N6A O6A 176.4(4) . 2_675
O5A N6A O6A 88.2(2) 15_465 15_465
O5A N6A O6A 91.8(2) . 15_465
O6A N6A O6A 90.056(14) . 15_465
O6A N6A O6A 90.055(14) 2_675 15_465
O5A N6A O6A 88.2(2) 15_465 16_655
O5A N6A O6A 91.8(2) . 16_655
O6A N6A O6A 90.056(14) . 16_655
O6A N6A O6A 90.055(14) 2_675 16_655
O6A N6A O6A 176.4(4) 15_465 16_655
N6A O5A Cu1 180.0 . .
N1A C1A C2A 124.0(3) . .
C3A C2A C1A 118.8(3) . .
C2A C3A C4A 117.9(2) . .
C2A C3A C6A 122.8(2) . .
C4A C3A C6A 119.4(2) . .
C5A C4A C3A 119.8(3) . .
N1A C5A C4A 123.1(3) . .
N2A C6A C3A 112.0(2) . .
O1A C7A N2A 122.0(3) . .
O1A C7A C8A 121.0(3) . .
N2A C7A C8A 117.0(2) . .
C9A C8A C9A 119.7(3) . 78_566
C9A C8A C7A 117.6(3) . .
C9A C8A C7A 122.6(2) 78_566 .
C8A C9A C8A 120.3(3) . 60_664
N3A C10A C11A 122.3(2) . .
C12A C11A C10A 119.7(2) . .
C11A C12A C13A 118.5(2) . .
C11A C12A C15A 120.0(2) . .
C13A C12A C15A 121.5(2) . .
C14A C13A C12A 117.7(2) . .
N3A C14A C13A 123.7(2) . .
N4A C15A C12A 114.3(2) . .
O2A C16A N4A 122.7(2) . .
O2A C16A C17A 121.5(2) . .
N4A C16A C17A 115.8(2) . .
C18A C17A C18A 119.9(3) 59_465 .
C18A C17A C16A 117.1(2) 59_465 .
C18A C17A C16A 122.9(2) . .
C17A C18A C17A 120.1(3) 80_556 .
N3B Cu2 N3B 177.24(14) 51 .
N3B Cu2 N1B 89.54(9) 51 51
N3B Cu2 N1B 90.43(9) . 51
N3B Cu2 N1B 90.43(9) 51 .
N3B Cu2 N1B 89.54(9) . .
N1B Cu2 N1B 178.79(15) 51 .
N3B Cu2 O5B 91.38(7) 51 .
N3B Cu2 O5B 91.38(7) . .
N1B Cu2 O5B 90.60(7) 51 .
N1B Cu2 O5B 90.60(7) . .
C5B N1B C1B 117.8(2) . .
C5B N1B Cu2 122.70(17) . .
C1B N1B Cu2 119.33(18) . .
C7B N2B C6B 124.3(3) . .
C10B N3B C14B 118.3(2) . .
C10B N3B Cu2 121.58(16) . .
C14B N3B Cu2 120.12(18) . .
C16B N4B C15B 122.0(2) . .
O5B N6B O5B 180.000(2) . 94_465
O5B N6B O6B 89.3(3) . 48_564
O5B N6B O6B 90.7(3) 94_465 48_564
O5B N6B O6B 90.7(3) . .
O5B N6B O6B 89.3(3) 94_465 .
O6B N6B O6B 90.008(9) 48_564 .
O5B N6B O6B 90.7(3) . 51
O5B N6B O6B 89.3(3) 94_465 51
O6B N6B O6B 90.008(8) 48_564 51
O6B N6B O6B 178.7(5) . 51
O5B N6B O6B 89.3(3) . 94_465
O5B N6B O6B 90.7(3) 94_465 94_465
O6B N6B O6B 178.7(5) 48_564 94_465
O6B N6B O6B 90.008(7) . 94_465
O6B N6B O6B 90.007(8) 51 94_465
N6B O5B Cu2 180.0 . .
N1B C1B C2B 122.9(2) . .
C3B C2B C1B 118.6(2) . .
C4B C3B C2B 117.5(2) . .
C4B C3B C6B 120.9(2) . .
C2B C3B C6B 121.6(2) . .
C5B C4B C3B 119.7(2) . .
N1B C5B C4B 123.6(2) . .
N2B C6B C3B 113.5(2) . .
O1B C7B N2B 123.4(3) . .
O1B C7B C8B 119.6(3) . .
N2B C7B C8B 116.9(2) . .
C9B C8B C9B 119.8(2) . 59_465
C9B C8B C7B 118.0(2) . .
C9B C8B C7B 122.2(2) 59_465 .
C8B C9B C8B 120.2(2) . 80_556
N3B C10B C11B 121.8(2) . .
C12B C11B C10B 118.2(2) . .
C13B C12B C11B 118.6(2) . .
C13B C12B C15B 123.6(2) . .
C11B C12B C15B 117.8(2) . .
C14B C13B C12B 120.6(3) . .
N3B C14B C13B 122.5(2) . .
N4B C15B C12B 113.4(2) . .
O2B C16B N4B 123.9(2) . .
O2B C16B C17B 120.6(3) . .
N4B C16B C17B 115.5(2) . .
C18B C17B C18B 119.6(3) . 6_566
C18B C17B C16B 118.3(2) . .
C18B C17B C16B 122.1(2) 6_566 .
C17B C18B C17B 120.3(3) . 12_665
O1N N1N O3N 116.6(4) . .
O1N N1N O2N 121.9(4) . .
O3N N1N O2N 119.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1A 1.998(2) .
Cu1 N1A 1.998(2) 2_675
Cu1 N3A 2.036(2) 2_675
Cu1 N3A 2.036(2) .
Cu1 O5A 2.419(3) .
O1A C7A 1.240(3) .
O2A C16A 1.226(3) .
N1A C1A 1.320(4) .
N1A C5A 1.344(4) .
N2A C7A 1.340(4) .
N2A C6A 1.444(3) .
N3A C10A 1.330(4) .
N3A C14A 1.331(4) .
N4A C16A 1.330(4) .
N4A C15A 1.435(4) .
N6A O5A 1.082(3) 15_465
N6A O5A 1.082(3) .
N6A O6A 1.757(6) .
N6A O6A 1.757(6) 2_675
N6A O6A 1.757(6) 15_465
N6A O6A 1.757(6) 16_655
C1A C2A 1.386(4) .
C2A C3A 1.352(4) .
C3A C4A 1.385(4) .
C3A C6A 1.514(3) .
C4A C5A 1.355(4) .
C7A C8A 1.498(4) .
C8A C9A 1.368(4) .
C8A C9A 1.398(4) 78_566
C9A C8A 1.398(4) 60_664
C10A C11A 1.378(4) .
C11A C12A 1.370(3) .
C12A C13A 1.399(4) .
C12A C15A 1.523(3) .
C13A C14A 1.378(4) .
C16A C17A 1.515(4) .
C17A C18A 1.378(4) 59_465
C17A C18A 1.389(4) .
C18A C17A 1.378(4) 80_556
Cu2 N3B 2.0110(19) 51
Cu2 N3B 2.0110(19) .
Cu2 N1B 2.025(2) 51
Cu2 N1B 2.025(2) .
Cu2 O5B 2.439(3) .
O1B C7B 1.242(4) .
O2B C16B 1.240(3) .
N1B C5B 1.321(4) .
N1B C1B 1.324(4) .
N2B C7B 1.315(4) .
N2B C6B 1.445(3) .
N3B C10B 1.333(3) .
N3B C14B 1.345(4) .
N4B C16B 1.326(4) .
N4B C15B 1.459(3) .
N5B O3B 1.434(6) .
N6B O5B 1.112(3) .
N6B O5B 1.112(3) 94_465
N6B O6B 1.615(6) 48_564
N6B O6B 1.615(6) .
N6B O6B 1.615(6) 51
N6B O6B 1.615(6) 94_465
C1B C2B 1.403(4) .
C2B C3B 1.389(4) .
C3B C4B 1.382(4) .
C3B C6B 1.514(4) .
C4B C5B 1.374(4) .
C7B C8B 1.511(4) .
C8B C9B 1.383(4) .
C8B C9B 1.392(4) 59_465
C9B C8B 1.392(4) 80_556
C10B C11B 1.400(3) .
C11B C12B 1.389(3) .
C12B C13B 1.357(4) .
C12B C15B 1.505(3) .
C13B C14B 1.345(4) .
C16B C17B 1.508(4) .
C17B C18B 1.391(5) .
C17B C18B 1.400(4) 6_566
C18B C17B 1.400(4) 12_665
N1N O1N 1.242(4) .
N1N O3N 1.262(6) .
N1N O2N 1.276(5) .
