#------------------------------------------------------------------------------
#$Date: 2020-01-28 00:14:52 +0200 (Tue, 28 Jan 2020) $
#$Revision: 247261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517358.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_4517358
loop_
_publ_author_name
'Meng, Lingkun'
'Yang, Lixia'
'Chen, Cailing'
'Dong, Xinglong'
'Ren, Siyuan'
'Li, Guang Hua'
'Li, Yi'
'Han, Yu'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Selective Acetylene Adsorption within an Imino Functionalized
 Nanocage-Based Metal-Organic Framework.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b21938
_journal_year                    2020
_chemical_formula_moiety         'C117 H119 Cu9 N23 O47'
_chemical_formula_sum            'C117 H119 Cu9 N23 O47'
_chemical_formula_weight         3171.21
_chemical_melting_point          ?
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 116.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.885(5)
_cell_length_b                   26.637(5)
_cell_length_c                   12.468(3)
_cell_measurement_reflns_used    6975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.38
_cell_volume                     7996(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33519
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3238
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.857
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0876P)²+119.5691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                5701
_reflns_number_total             6975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am9b21938_si_001.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7996(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4517358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Cu1 Cu -0.23235(3) -0.28367(3) 0.94698(6) 0.0210(2) Uani 1 1 d . . .
Cu2 Cu 0.01024(3) -0.5000 1.61441(7) 0.0068(2) Uani 1 2 d S . .
Cu3 Cu 0.0000 -0.5000 2.0000 0.0117(3) Uani 1 4 d S . .
Cu4 Cu 0.05072(8) 0.0000 1.50819(18) 0.0259(5) Uani 0.50 2 d SP . .
Cu5 Cu 0.09531(11) 0.0000 1.0005(3) 0.0510(7) Uani 0.50 2 d SPD . .
O1 O -0.1953(2) -0.31466(16) 1.1045(4) 0.0363(12) Uani 1 1 d . . .
O2 O -0.2244(3) -0.2576(2) 1.1939(4) 0.069(2) Uani 1 1 d . . .
O3 O -0.04795(16) -0.44830(15) 1.5549(3) 0.0234(9) Uani 1 1 d . . .
O4 O -0.06571(15) -0.44754(14) 1.3623(3) 0.0209(8) Uani 1 1 d . . .
O5 O -0.05594(16) -0.44912(14) 1.9198(3) 0.0241(9) Uani 1 1 d . A .
O6 O -0.0629(3) -0.4195(3) 2.0777(6) 0.039(2) Uani 0.60 1 d P A 1
O6' O -0.0975(6) -0.4499(6) 2.0392(13) 0.057(4) Uani 0.40 1 d PU A 2
O7 O -0.1722(2) -0.2332(2) 0.9968(6) 0.0592(16) Uani 1 1 d . . .
O8 O -0.2014(2) -0.1765(2) 1.0827(7) 0.079(2) Uani 1 1 d . . .
O9 O 0.0215(4) -0.0518(4) 1.3798(9) 0.045(2) Uani 0.50 1 d P . .
O10 O -0.0655(4) -0.0527(4) 1.3666(8) 0.038(2) Uani 0.50 1 d P . .
O11 O 0.0158(2) -0.5000 1.7895(4) 0.0154(10) Uani 1 2 d S . .
O12 O 0.1328(10) 0.0000 1.522(2) 0.100(3) Uani 0.50 2 d SPDU . .
O15 O 0.0530(10) 0.0000 0.827(2) 0.100(3) Uani 0.50 2 d SPDU . .
N1 N -0.1934(2) -0.3282(2) 1.8634(4) 0.0293(12) Uani 1 1 d . . .
N2 N -0.1624(6) -0.3108(5) 1.6120(9) 0.060(4) Uani 0.60 1 d P B 1
N2' N -0.2020(7) -0.3425(7) 1.5692(12) 0.047(5) Uani 0.40 1 d P C 2
N3 N 0.0932(6) -0.0770(5) 1.0021(14) 0.058(4) Uani 0.50 1 d P . .
N4 N 0.0109(7) -0.1750(5) 1.0586(17) 0.080(6) Uani 0.50 1 d P . .
C1 C -0.1981(4) -0.3174(3) 1.7570(6) 0.056(3) Uani 1 1 d . . .
H1 H -0.2292 -0.2994 1.7050 0.067 Uiso 1 1 calc R D 1
C2 C -0.1576(6) -0.3318(5) 1.7158(11) 0.028(3) Uani 0.60 1 d P B 1
C2' C -0.1809(9) -0.3503(8) 1.6926(18) 0.029(5) Uani 0.40 1 d P C 2
C3 C -0.1276(4) -0.3751(3) 1.7756(7) 0.063(3) Uani 1 1 d . . .
H3 H -0.1112 -0.3953 1.7396 0.075 Uiso 1 1 calc R B 1
C4 C -0.1229(3) -0.3872(2) 1.8854(5) 0.0301(14) Uani 1 1 d . A .
C5 C -0.1557(3) -0.3627(3) 1.9282(5) 0.0387(18) Uani 1 1 d . . .
H5 H -0.1516 -0.3704 2.0045 0.046 Uiso 1 1 calc R B .
C6 C -0.0815(3) -0.4253(3) 1.9644(6) 0.0391(18) Uani 1 1 d . . .
C7 C -0.1514(4) -0.3303(4) 1.5180(9) 0.027(2) Uani 0.60 1 d PU B 1
C7' C -0.1787(6) -0.3521(6) 1.4906(13) 0.023(3) Uani 0.40 1 d PU C 2
C8 C -0.1744(6) -0.3050(5) 1.4111(11) 0.036(3) Uani 0.60 1 d P B 1
H8 H -0.1915 -0.2742 1.4056 0.044 Uiso 0.60 1 calc PR B 1
C8' C -0.2014(8) -0.3260(8) 1.3846(15) 0.031(4) Uani 0.40 1 d P C 2
H8' H -0.2347 -0.3087 1.3609 0.037 Uiso 0.40 1 calc PR C 2
C9 C -0.1722(4) -0.3258(3) 1.3090(6) 0.058(3) Uani 1 1 d . . .
C10 C -0.1369(3) -0.3657(2) 1.3215(5) 0.0332(15) Uani 1 1 d . B .
H10 H -0.1289 -0.3750 1.2590 0.040 Uiso 1 1 calc R . .
C11 C -0.1138(3) -0.3912(2) 1.4291(5) 0.0312(15) Uani 1 1 d . . .
C12 C -0.1180(4) -0.3716(4) 1.5310(9) 0.0216(18) Uani 0.60 1 d PU B 1
H12 H -0.0984 -0.3864 1.6058 0.026 Uiso 0.60 1 calc PR B 1
C12' C -0.1388(6) -0.3887(6) 1.5075(13) 0.0216(18) Uani 0.40 1 d PU C 2
H12' H -0.1286 -0.4115 1.5703 0.026 Uiso 0.40 1 calc PR C 2
C13 C -0.1989(2) -0.2935(2) 1.1926(5) 0.0215(12) Uani 1 1 d U B .
C14 C -0.0725(2) -0.43248(19) 1.4500(4) 0.0172(11) Uani 1 1 d . B .
C15 C 0.0531(7) -0.0990(7) 1.0240(18) 0.061(5) Uani 0.50 1 d P . .
H15 H 0.0258 -0.0788 1.0285 0.074 Uiso 0.50 1 calc PR . .
C16 C 0.0512(7) -0.1503(6) 1.0400(18) 0.059(5) Uani 0.50 1 d P . .
C17 C 0.0897(7) -0.1815(7) 1.0216(19) 0.051(5) Uani 0.50 1 d P . .
C18 C 0.1300(5) -0.1588(5) 0.9964(13) 0.036(3) Uani 0.50 1 d P . .
C19 C 0.1274(6) -0.1057(6) 0.9812(15) 0.048(4) Uani 0.50 1 d P . .
H19 H 0.1513 -0.0906 0.9550 0.058 Uiso 0.50 1 calc PR . .
C21 C -0.0246(7) -0.1554(5) 1.1036(17) 0.052(4) Uani 0.50 1 d P . .
C22 C -0.0768(8) -0.1797(6) 1.0622(19) 0.050(4) Uani 0.50 1 d P . .
C23 C -0.1134(6) -0.1668(5) 1.1124(15) 0.044(4) Uani 0.50 1 d P . .
C24 C -0.0973(6) -0.1283(5) 1.2005(14) 0.041(3) Uani 0.50 1 d P . .
H24 H -0.1223 -0.1183 1.2292 0.049 Uiso 0.50 1 calc PR . .
C25 C -0.0440(6) -0.1043(5) 1.2468(15) 0.044(4) Uani 0.50 1 d P . .
C26 C -0.0103(7) -0.1190(6) 1.1914(17) 0.055(4) Uani 0.50 1 d P . .
H26 H 0.0238 -0.1031 1.2159 0.066 Uiso 0.50 1 calc PR . .
C27 C -0.1639(5) -0.2050(5) 1.0819(12) 0.025(3) Uani 0.50 1 d PU . 1
C27' C -0.1709(5) -0.1904(5) 1.0305(13) 0.031(3) Uani 0.50 1 d PU . 2
C28 C -0.0305(6) -0.0674(6) 1.3322(11) 0.044(4) Uani 0.50 1 d P . .
C29 C 0.1765(13) 0.0000 1.627(3) 0.100(3) Uani 0.50 2 d SPDU . .
C30 C 0.2309(11) 0.0000 1.073(3) 0.100(3) Uani 0.50 2 d SPDU . .
C31 C 0.0285(11) 0.0000 1.133(3) 0.100(3) Uani 0.50 2 d SPDU . .
C32 C 0.0832(15) 0.0000 0.763(3) 0.100(3) Uani 0.50 2 d SPDU . .
O13 O 0.1748(10) 0.0000 0.999(2) 0.100(3) Uani 0.50 2 d SPDU . .
O14 O 0.0845(9) 0.0000 1.1727(16) 0.100(3) Uani 0.50 2 d SPDU . .
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
O1 Cu1 O2 167.65(18) . 7_447
O1 Cu1 O8 88.5(3) . 7_447
O2 Cu1 O8 90.5(3) 7_447 7_447
O1 Cu1 O7 89.5(3) . .
O2 Cu1 O7 88.7(3) 7_447 .
O8 Cu1 O7 166.8(2) 7_447 .
O1 Cu1 N1 96.61(17) . 1_554
O2 Cu1 N1 95.64(18) 7_447 1_554
O8 Cu1 N1 102.0(2) 7_447 1_554
O7 Cu1 N1 91.2(2) . 1_554
O1 Cu1 Cu1 85.39(12) . 7_447
O2 Cu1 Cu1 82.27(13) 7_447 7_447
O8 Cu1 Cu1 87.92(16) 7_447 7_447
O7 Cu1 Cu1 78.87(15) . 7_447
N1 Cu1 Cu1 169.86(16) 1_554 7_447
O3 Cu2 O3 89.0(2) 6_545 .
O3 Cu2 O4 167.61(15) 6_545 2_558
O3 Cu2 O4 88.97(17) . 2_558
O3 Cu2 O4 88.97(17) 6_545 5_548
O3 Cu2 O4 167.61(15) . 5_548
O4 Cu2 O4 90.4(2) 2_558 5_548
O3 Cu2 O11 93.89(15) 6_545 .
O3 Cu2 O11 93.89(14) . .
O4 Cu2 O11 98.44(14) 2_558 .
O4 Cu2 O11 98.44(14) 5_548 .
O3 Cu2 Cu2 81.07(11) 6_545 5_548
O3 Cu2 Cu2 81.07(11) . 5_548
O4 Cu2 Cu2 86.55(11) 2_558 5_548
O4 Cu2 Cu2 86.55(11) 5_548 5_548
O11 Cu2 Cu2 172.88(14) . 5_548
O5 Cu3 O5 180.0(2) 6_545 2_559
O5 Cu3 O5 91.3(2) 6_545 5_549
O5 Cu3 O5 88.7(2) 2_559 5_549
O5 Cu3 O5 88.7(2) 6_545 .
O5 Cu3 O5 91.3(2) 2_559 .
O5 Cu3 O5 180.000(1) 5_549 .
O9 Cu4 O9 87.7(6) . 6
O9 Cu4 O10 169.3(4) . 5_558
O9 Cu4 O10 90.7(4) 6 5_558
O9 Cu4 O10 90.7(4) . 2_558
O9 Cu4 O10 169.3(4) 6 2_558
O10 Cu4 O10 88.9(6) 5_558 2_558
O9 Cu4 O12 95.2(5) . .
O9 Cu4 O12 95.2(5) 6 .
O10 Cu4 O12 95.5(5) 5_558 .
O10 Cu4 O12 95.5(5) 2_558 .
O9 Cu4 Cu4 85.0(3) . 5_558
O9 Cu4 Cu4 85.0(3) 6 5_558
O10 Cu4 Cu4 84.3(3) 5_558 5_558
O10 Cu4 Cu4 84.3(3) 2_558 5_558
O12 Cu4 Cu4 179.7(7) . 5_558
O15 Cu5 N3 90.3(5) . 6
O15 Cu5 N3 90.3(5) . .
N3 Cu5 N3 176.2(7) 6 .
O15 Cu5 O13 94.7(10) . .
N3 Cu5 O13 91.9(4) 6 .
N3 Cu5 O13 91.9(4) . .
O15 Cu5 O14 141.8(9) . .
N3 Cu5 O14 88.6(4) 6 .
N3 Cu5 O14 88.6(4) . .
O13 Cu5 O14 123.5(9) . .
C13 O1 Cu1 118.7(3) . .
C13 O2 Cu1 124.0(4) . 7_447
C14 O3 Cu2 126.4(3) . .
C14 O4 Cu2 119.6(3) . 5_548
C6 O5 Cu3 125.9(4) . .
C27' O7 C27 33.3(7) . .
C27' O7 Cu1 130.0(7) . .
C27 O7 Cu1 119.6(7) . .
C27 O8 C27' 31.5(7) . .
C27 O8 Cu1 109.5(7) . 7_447
C27' O8 Cu1 118.1(7) . 7_447
C28 O9 Cu4 122.7(9) . .
C28 O10 Cu4 124.4(9) . 5_558
C29 O12 Cu4 121(2) . .
C32 O15 Cu5 116(2) . .
C1 N1 C5 117.9(5) . .
C1 N1 Cu1 121.8(4) . 1_556
C5 N1 Cu1 119.4(4) . 1_556
C2 N2 C7 131.5(10) . .
C2' N2' C7' 130.9(15) . .
C19 N3 C15 118.8(14) . .
C19 N3 Cu5 123.8(11) . .
C15 N3 Cu5 117.4(11) . .
N4 N4 C16 78.9(13) 2_557 .
N4 N4 C21 113(2) 2_557 .
C16 N4 C21 128.1(13) . .
N4 N4 C16 52.1(13) 2_557 2_557
C16 N4 C16 106.6(16) . 2_557
C21 N4 C16 61.5(12) . 2_557
N1 C1 C2' 122.5(10) . .
N1 C1 C2 123.6(7) . .
C2' C1 C2 30.3(8) . .
N1 C1 H1 118.2 . .
C2' C1 H1 110.1 . .
C2 C1 H1 118.2 . .
N2 C2 C3 128.9(11) . .
N2 C2 C1 117.4(10) . .
C3 C2 C1 111.8(10) . .
N2' C2' C1 117.6(16) . .
N2' C2' C3 128.4(17) . .
C1 C2' C3 109.8(14) . .
C4 C3 C2 120.1(7) . .
C4 C3 C2' 115.8(10) . .
C2 C3 C2' 29.5(7) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C2' C3 H3 115.9 . .
C3 C4 C5 119.2(5) . .
C3 C4 C6 122.1(5) . .
C5 C4 C6 118.7(5) . .
N1 C5 C4 122.2(5) . .
N1 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
O5 C6 O6 122.5(6) . .
O5 C6 O6' 118.0(8) . .
O6 C6 O6' 52.2(7) . .
O5 C6 C4 116.7(5) . .
O6 C6 C4 116.9(6) . .
O6' C6 C4 114.1(8) . .
C8 C7 C12 119.5(10) . .
C8 C7 N2 116.9(9) . .
C12 C7 N2 123.6(9) . .
C8' C7' C12' 118.7(14) . .
C8' C7' N2' 115.9(13) . .
C12' C7' N2' 125.1(13) . .
C7 C8 C9 120.1(10) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C7' C8' C9 119.0(14) . .
C7' C8' H8' 120.5 . .
C9 C8' H8' 120.5 . .
C10 C9 C8 120.0(7) . .
C10 C9 C8' 117.3(9) . .
C8 C9 C8' 34.5(8) . .
C10 C9 C13 122.5(5) . .
C8 C9 C13 115.7(7) . .
C8' C9 C13 116.2(8) . .
C11 C10 C9 118.4(6) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12' 120.3(7) . .
C10 C11 C12 120.5(6) . .
C12' C11 C12 27.7(6) . .
C10 C11 C14 120.4(5) . .
C12' C11 C14 117.1(7) . .
C12 C11 C14 117.4(6) . .
C7 C12 C11 119.4(8) . .
C7 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C7' C12' C11 119.9(12) . .
C7' C12' H12' 120.1 . .
C11 C12' H12' 120.1 . .
O2 C13 O1 129.6(5) . .
O2 C13 C9 117.7(5) . .
O1 C13 C9 112.1(5) . .
O3 C14 O4 126.3(5) . .
O3 C14 C11 115.8(5) . .
O4 C14 C11 117.9(4) . .
N3 C15 C16 122.5(15) . .
N3 C15 H15 118.7 . .
C16 C15 H15 118.7 . .
N4 C16 C15 125.5(15) . .
N4 C16 C17 115.6(14) . .
C15 C16 C17 118.4(14) . .
N4 C16 C21 98.8(14) . 2_557
C15 C16 C21 87.2(15) . 2_557
C17 C16 C21 76.4(12) . 2_557
N4 C16 N4 49.0(13) . 2_557
C15 C16 N4 111.4(16) . 2_557
C17 C16 N4 102.0(12) . 2_557
C21 C16 N4 50.0(8) 2_557 2_557
N4 C16 C22 118.1(12) . 2_557
C15 C16 C22 105.5(13) . 2_557
C17 C16 C22 29.6(10) . 2_557
C21 C16 C22 47.3(9) 2_557 2_557
N4 C16 C22 83.4(10) 2_557 2_557
C22 C17 C18 70.7(16) 2_557 .
C22 C17 C16 102(2) 2_557 .
C18 C17 C16 118.6(15) . .
C22 C17 C21 46.8(15) 2_557 2_557
C18 C17 C21 100.6(14) . 2_557
C16 C17 C21 56.2(12) . 2_557
C23 C18 C17 103.5(14) 2_557 .
C23 C18 C22 64.9(12) 2_557 2_557
C17 C18 C22 39.5(10) . 2_557
C23 C18 C19 93.0(14) 2_557 .
C17 C18 C19 117.6(13) . .
C22 C18 C19 110.3(13) 2_557 .
C23 C18 C27' 67.2(10) 2_557 2_557
C17 C18 C27' 121.1(13) . 2_557
C22 C18 C27' 109.5(12) 2_557 2_557
C19 C18 C27' 120.8(12) . 2_557
C23 C18 C27 52.3(9) 2_557 2_557
C17 C18 C27 114.0(11) . 2_557
C22 C18 C27 94.7(11) 2_557 2_557
C19 C18 C27 123.1(11) . 2_557
C27' C18 C27 16.5(6) 2_557 2_557
N3 C19 C18 123.4(13) . .
N3 C19 C23 130.1(13) . 2_557
C18 C19 C23 39.8(8) . 2_557
N3 C19 H19 118.3 . .
C18 C19 H19 118.3 . .
C23 C19 H19 97.5 2_557 .
C26 C21 N4 125.3(15) . .
C26 C21 C22 119.3(13) . .
N4 C21 C22 115.1(14) . .
C26 C21 C16 130.5(15) . 2_557
N4 C21 C16 68.4(12) . 2_557
C22 C21 C16 75.9(14) . 2_557
C26 C21 C17 137.9(13) . 2_557
N4 C21 C17 94.5(13) . 2_557
C22 C21 C17 29.0(8) . 2_557
C16 C21 C17 47.3(9) 2_557 2_557
C17 C22 C18 69.8(18) 2_557 2_557
C17 C22 C21 104.1(19) 2_557 .
C18 C22 C21 128.7(15) 2_557 .
C17 C22 C23 121(2) 2_557 .
C18 C22 C23 52.2(10) 2_557 .
C21 C22 C23 119.8(15) . .
C17 C22 C16 48.2(15) 2_557 2_557
C18 C22 C16 94.5(13) 2_557 2_557
C21 C22 C16 56.8(11) . 2_557
C23 C22 C16 137.4(14) . 2_557
C18 C23 C24 123.8(15) 2_557 .
C18 C23 C22 62.9(13) 2_557 .
C24 C23 C22 118.7(14) . .
C18 C23 C27' 65.4(11) 2_557 .
C24 C23 C27' 132.0(12) . .
C22 C23 C27' 107.1(13) . .
C18 C23 C27 89.7(12) 2_557 .
C24 C23 C27 125.2(12) . .
C22 C23 C27 114.9(12) . .
C27' C23 C27 25.6(6) . .
C18 C23 C19 47.2(10) 2_557 2_557
C24 C23 C19 76.7(10) . 2_557
C22 C23 C19 85.7(12) . 2_557
C27' C23 C19 94.2(11) . 2_557
C27 C23 C19 118.3(11) . 2_557
C23 C24 C25 122.6(12) . .
C23 C24 H24 118.7 . .
C25 C24 H24 118.7 . .
C28 C25 C26 124.7(13) . .
C28 C25 C24 120.2(13) . .
C26 C25 C24 114.9(14) . .
C21 C26 C25 124.6(14) . .
C21 C26 H26 117.7 . .
C25 C26 H26 117.7 . .
O7 C27 O8 122.0(11) . .
O7 C27 C23 113.7(10) . .
O8 C27 C23 102.1(10) . .
O7 C27 C18 84.5(8) . 2_557
O8 C27 C18 99.7(9) . 2_557
C23 C27 C18 38.0(8) . 2_557
O7 C27' O8 120.8(12) . .
O7 C27' C18 110.7(11) . 2_557
O8 C27' C18 128.5(11) . 2_557
O7 C27' C23 118.3(11) . .
O8 C27' C23 102.7(10) . .
C18 C27' C23 47.4(9) 2_557 .
O10 C28 O9 123.5(13) . .
O10 C28 C25 120.4(14) . .
O9 C28 C25 115.9(12) . .
C30 O13 Cu5 142(2) . .
C31 O14 Cu5 103.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.946(4) .
Cu1 O2 1.956(4) 7_447
Cu1 O8 1.962(6) 7_447
Cu1 O7 1.977(5) .
Cu1 N1 2.135(5) 1_554
Cu1 Cu1 2.6425(13) 7_447
Cu2 O3 1.965(4) 6_545
Cu2 O3 1.965(4) .
Cu2 O4 1.969(4) 2_558
Cu2 O4 1.969(4) 5_548
Cu2 O11 2.121(5) .
Cu2 Cu2 2.6541(16) 5_548
Cu3 O5 1.939(4) 6_545
Cu3 O5 1.939(4) 2_559
Cu3 O5 1.939(4) 5_549
Cu3 O5 1.939(4) .
Cu4 O9 1.990(10) .
Cu4 O9 1.990(10) 6
Cu4 O10 2.003(9) 5_558
Cu4 O10 2.003(9) 2_558
Cu4 O12 2.13(2) .
Cu4 Cu4 2.643(4) 5_558
Cu5 O15 1.94(2) .
Cu5 N3 2.053(13) 6
Cu5 N3 2.053(13) .
Cu5 O13 2.15(2) .
Cu5 O14 2.292(16) .
O1 C13 1.277(7) .
O2 C13 1.180(7) .
O2 Cu1 1.956(4) 7_447
O3 C14 1.248(6) .
O4 C14 1.252(6) .
O4 Cu2 1.969(4) 5_548
O5 C6 1.234(7) .
O6 C6 1.281(9) .
O6' C6 1.357(16) .
O7 C27' 1.211(14) .
O7 C27 1.236(13) .
O8 C27 1.268(13) .
O8 C27' 1.306(15) .
O8 Cu1 1.962(6) 7_447
O9 C28 1.319(17) .
O10 C28 1.259(16) .
O10 Cu4 2.003(9) 5_558
O12 C29 1.314(19) .
O15 C32 1.369(19) .
N1 C1 1.307(8) .
N1 C5 1.340(7) .
N1 Cu1 2.135(5) 1_556
N2 C2 1.362(16) .
N2 C7 1.429(14) .
N2' C2' 1.40(2) .
N2' C7' 1.40(2) .
N3 C19 1.309(19) .
N3 C15 1.357(19) .
N4 N4 1.31(4) 2_557
N4 C16 1.372(19) .
N4 C21 1.405(18) .
N4 C16 1.71(2) 2_557
C1 C2' 1.40(2) .
C1 C2 1.448(15) .
C1 H1 0.9300 .
C2 C3 1.414(14) .
C2' C3 1.50(2) .
C3 C4 1.355(9) .
C3 H3 0.9300 .
C4 C5 1.382(8) .
C4 C6 1.504(8) .
C5 H5 0.9300 .
C7 C8 1.370(15) .
C7 C12 1.383(14) .
C7' C8' 1.37(2) .
C7' C12' 1.40(2) .
C8 C9 1.413(14) .
C8 H8 0.9300 .
C8' C9 1.470(19) .
C8' H8' 0.9300 .
C9 C10 1.386(9) .
C9 C13 1.561(8) .
C10 C11 1.379(8) .
C10 H10 0.9300 .
C11 C12' 1.412(16) .
C11 C12 1.424(11) .
C11 C14 1.502(7) .
C12 H12 0.9300 .
C12' H12' 0.9300 .
C15 C16 1.39(2) .
C15 H15 0.9300 .
C16 C17 1.43(2) .
C16 C21 1.61(3) 2_557
C16 N4 1.71(2) 2_557
C16 C22 1.87(2) 2_557
C17 C22 0.94(2) 2_557
C17 C18 1.39(2) .
C17 C21 1.88(3) 2_557
C18 C23 1.24(2) 2_557
C18 C22 1.40(2) 2_557
C18 C19 1.43(2) .
C18 C27' 1.535(19) 2_557
C18 C27 2.022(19) 2_557
C19 C23 1.94(2) 2_557
C19 H19 0.9300 .
C21 C26 1.38(2) .
C21 C22 1.42(2) .
C21 C16 1.61(3) 2_557
C21 C17 1.88(3) 2_557
C22 C17 0.94(2) 2_557
C22 C18 1.40(2) 2_557
C22 C23 1.42(2) .
C22 C16 1.87(2) 2_557
C23 C18 1.24(2) 2_557
C23 C24 1.42(2) .
C23 C27' 1.56(2) .
C23 C27 1.600(19) .
C23 C19 1.94(2) 2_557
C24 C25 1.436(19) .
C24 H24 0.9300 .
C25 C28 1.37(2) .
C25 C26 1.42(2) .
C26 H26 0.9300 .
C27 C18 2.022(19) 2_557
C27' C18 1.535(19) 2_557
C30 O13 1.377(18) .
C31 O14 1.360(18) .
