#------------------------------------------------------------------------------
#$Date: 2017-12-05 15:03:57 +0200 (Tue, 05 Dec 2017) $
#$Revision: 203985 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002870.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_4002870
loop_
_publ_author_name
'Li, Pei-Zhou'
'Wang, Xiao-Jun'
'Liu, Jia'
'Phang, Hui Shi'
'Li, Yongxin'
'Zhao, Yanli'
_publ_section_title
;
 Highly Effective Carbon Fixation via Catalytic Conversion of CO2 by an
 Acylamide-Containing Metal--Organic Framework
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9256
_journal_paper_doi               10.1021/acs.chemmater.7b03183
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'C36 H23 Cu3 N3 O18'
_chemical_formula_weight         976.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/8
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.7055(3)
_cell_length_b                   39.8841(5)
_cell_length_c                   27.8207(5)
_cell_measurement_reflns_used    1364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.48
_cell_measurement_theta_min      3.71
_cell_volume                     20755.7(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/8 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26862
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.245
_diffrn_reflns_theta_min         3.608
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        30
_diffrn_standards_interval_count 60
_diffrn_standards_interval_time  30
_diffrn_standards_number         26314
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
; 
 The unit cell contains DMF molecules, which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         10850
_refine_ls_number_restraints     646
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1049P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8263
_reflns_number_total             10850
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm7b03183_si_002.cif
_cod_data_source_block           CuL3
_cod_depositor_comments          'Adding full bibliography for 4002870.cif.'
_cod_database_code               4002870
_shelx_shelxl_version_number     2014/8
_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.
;
_exptl_absorpt_special_details
; 
 ? 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.09452(11) 0.35802(4) 0.06456(6) 0.0561(4) Uani 1 1 d D . . . .
C2 C 0.1560(5) 0.3579(3) 0.1000(3) 0.0521(15) Uani 0.464(3) 1 d D U P A 1
C3 C 0.1742(6) 0.3280(2) 0.1244(4) 0.0524(18) Uani 0.464(3) 1 d . U P A 1
H3 H 0.1547 0.3076 0.1148 0.063 Uiso 0.464(3) 1 calc R U P A 1
C4 C 0.2208(6) 0.3293(2) 0.1624(4) 0.0555(16) Uani 0.464(3) 1 d D U P A 1
C5 C 0.2564(4) 0.3596(3) 0.1737(3) 0.0607(16) Uani 0.464(3) 1 d . U P A 1
H5 H 0.2913 0.3601 0.1976 0.073 Uiso 0.464(3) 1 calc R U P A 1
C6 C 0.2384(4) 0.3887(2) 0.1487(3) 0.0647(14) Uani 0.464(3) 1 d . U P A 1
C7 C 0.1910(4) 0.3876(2) 0.1111(3) 0.0612(16) Uani 0.464(3) 1 d . U P A 1
H7 H 0.1823 0.4068 0.0931 0.073 Uiso 0.464(3) 1 calc R U P A 1
C9 C 0.2644(4) 0.44579(16) 0.1589(3) 0.1086(17) Uani 0.464(3) 1 d D U P A 1
C10 C 0.3182(4) 0.47066(13) 0.1772(2) 0.1321(19) Uani 0.464(3) 1 d D U P A 1
C11 C 0.3803(4) 0.46956(13) 0.1984(3) 0.153(2) Uani 0.464(3) 1 d D U P A 1
H11 H 0.4016 0.4491 0.2054 0.184 Uiso 0.464(3) 1 calc R U P A 1
C12 C 0.4149(5) 0.5000 0.2105(4) 0.162(3) Uani 0.464(3) 2 d DS TU P A 1
H12 H 0.4589 0.5000 0.2259 0.195 Uiso 0.464(3) 2 calc R U P A 1
C13 C 0.2861(5) 0.5000 0.1668(3) 0.132(3) Uani 0.464(3) 2 d DS TU P A 1
H13 H 0.2413 0.5000 0.1522 0.159 Uiso 0.464(3) 2 calc R U P A 1
N1 N 0.2766(4) 0.4192(2) 0.1591(3) 0.0907(16) Uani 0.464(3) 1 d . U P A 1
H1 H 0.3200 0.4154 0.1676 0.109 Uiso 0.464(3) 1 calc R U P A 1
O5 O 0.2127(3) 0.45690(12) 0.1329(3) 0.146(2) Uani 0.464(3) 1 d . U P A 1
C2A C 0.1445(4) 0.3590(2) 0.1067(2) 0.0540(17) Uani 0.536(3) 1 d DG U P A 2
C3A C 0.1627(5) 0.32958(17) 0.1307(3) 0.0511(17) Uani 0.536(3) 1 d G U P A 2
H3A H 0.1431 0.3092 0.1210 0.061 Uiso 0.536(3) 1 calc R U P A 2
C4A C 0.2104(5) 0.33061(17) 0.1690(3) 0.0587(18) Uani 0.536(3) 1 d DG U P A 2
C5A C 0.2397(3) 0.3610(2) 0.1834(2) 0.0629(16) Uani 0.536(3) 1 d G U P A 2
H5A H 0.2716 0.3617 0.2090 0.076 Uiso 0.536(3) 1 calc R U P A 2
C6A C 0.2215(3) 0.39038(17) 0.1594(2) 0.0700(15) Uani 0.536(3) 1 d G U P A 2
C7A C 0.1738(3) 0.38935(17) 0.1211(2) 0.0570(14) Uani 0.536(3) 1 d G U P A 2
H7A H 0.1616 0.4090 0.1051 0.068 Uiso 0.536(3) 1 calc R U P A 2
C9A C 0.2989(4) 0.43277(16) 0.1946(2) 0.1265(18) Uani 0.536(3) 1 d D U P A 2
C10A C 0.3093(4) 0.47078(10) 0.2013(3) 0.1309(18) Uani 0.536(3) 1 d D U P A 2
C11A C 0.3649(4) 0.47121(10) 0.2371(3) 0.142(2) Uani 0.536(3) 1 d D U P A 2
H11A H 0.3841 0.4515 0.2495 0.171 Uiso 0.536(3) 1 calc R U P A 2
C12A C 0.3863(5) 0.5000 0.2509(4) 0.150(3) Uani 0.536(3) 2 d DS TU P A 2
H12A H 0.4223 0.5000 0.2739 0.180 Uiso 0.536(3) 2 calc R U P A 2
C13A C 0.2863(4) 0.5000 0.1865(3) 0.127(3) Uani 0.536(3) 2 d DS TU P A 2
H13A H 0.2504 0.5000 0.1633 0.153 Uiso 0.536(3) 2 calc R U P A 2
N1A N 0.2516(4) 0.42068(19) 0.1742(3) 0.0945(16) Uani 0.536(3) 1 d . U P A 2
H1A H 0.2244 0.4366 0.1642 0.113 Uiso 0.536(3) 1 calc R U P A 2
O5A O 0.3376(5) 0.40951(15) 0.2197(3) 0.208(3) Uani 0.536(3) 1 d . U P A 2
C8 C 0.23104(11) 0.29953(5) 0.19527(8) 0.0633(5) Uani 1 1 d D . . . .
C14 C 0.36665(11) 0.23439(5) 0.21100(9) 0.0673(5) Uani 1 1 d . . . . .
C15 C 0.43569(11) 0.22310(6) 0.18940(9) 0.0699(5) Uani 1 1 d . . . . .
C16 C 0.43543(13) 0.20061(7) 0.15175(9) 0.0799(6) Uani 1 1 d . . . . .
H16 H 0.3923 0.1932 0.1389 0.096 Uiso 1 1 calc R U . . .
C17 C 0.5000 0.18893(10) 0.13297(13) 0.0786(8) Uani 1 2 d S T P B .
C18 C 0.5000 0.23448(7) 0.20851(12) 0.0661(7) Uani 1 2 d S T P . .
H18 H 0.5000 0.2496 0.2339 0.079 Uiso 1 2 calc R U P . .
C19 C 0.4624(4) 0.13872(17) 0.0891(3) 0.116(2) Uani 0.5 1 d . U P B -5
C20 C 0.4717(4) 0.12126(16) 0.0431(2) 0.123(2) Uani 0.5 1 d . U P B -5
C22 C 0.4659(5) 0.08649(19) 0.0430(3) 0.151(3) Uani 0.5 1 d . U P B -5
H22 H 0.4429 0.0748 0.0675 0.182 Uiso 0.5 1 calc R U P B -5
O8 O 0.4206(4) 0.12984(16) 0.1192(2) 0.160(2) Uani 0.5 1 d . U P B -5
C21 C 0.5000 0.13835(19) 0.0000 0.145(3) Uani 1 4 d S TU P . .
H21 H 0.5000 0.1617 0.0000 0.174 Uiso 1 4 d R U P B .
C23 C 0.5000 0.0687(3) 0.0000 0.203(4) Uani 1 4 d DS TU P . .
H23 H 0.5000 0.0453 0.0000 0.243 Uiso 1 4 d DR U P B .
Cu1 Cu 0.0000 0.32504(2) 0.0000 0.04863(13) Uani 1 4 d S T P . .
Cu2 Cu 0.0000 0.39100(2) 0.0000 0.04664(13) Uani 1 4 d S T P . .
Cu3 Cu 0.21480(2) 0.23124(2) 0.21899(2) 0.05637(11) Uani 1 1 d . . . . .
N2 N 0.5000 0.16679(10) 0.09310(13) 0.0985(10) Uani 1 2 d S T P . .
H2 H 0.5270 0.1721 0.0692 0.118 Uiso 0.5 1 calc R U P B .
O1 O 0.07393(8) 0.32993(3) 0.05011(5) 0.0651(3) Uani 1 1 d . . . . .
O2 O 0.07380(8) 0.38601(3) 0.04961(5) 0.0662(4) Uani 1 1 d . . . . .
O3 O 0.20650(8) 0.27216(3) 0.18006(6) 0.0706(4) Uani 1 1 d . . . . .
O4 O 0.26705(9) 0.30355(4) 0.23234(6) 0.0724(4) Uani 1 1 d . . . . .
O6 O 0.31029(8) 0.22266(4) 0.19259(7) 0.0787(4) Uani 1 1 d . . . . .
O7 O 0.37028(7) 0.25442(4) 0.24584(6) 0.0748(4) Uani 1 1 d . . . . .
O9 O 0.0000 0.27094(7) 0.0000 0.136(2) Uani 1 4 d S T P . .
H9 H 0.0374 0.2641 -0.0118 0.203 Uiso 0.25 1 calc R U P . .
O10 O 0.0000 0.44475(7) 0.0000 0.1030(13) Uani 1 4 d S T P . .
H10 H -0.0395 0.4516 0.0082 0.154 Uiso 0.25 1 calc R U P . .
O11 O 0.16277(14) 0.19769(7) 0.16928(9) 0.1238(8) Uani 1 1 d D . . . .
H11B H 0.1712 0.2037 0.1417 0.186 Uiso 1 1 calc R U . . .
H11C H 0.1877 0.1810 0.1653 0.186 Uiso 1 1 calc DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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 C1 O2 126.58(18) . .
O1 C1 C2A 117.7(3) . .
O2 C1 C2A 115.5(3) . .
O1 C1 C2 116.1(4) . .
O2 C1 C2 117.0(4) . .
C7 C2 C3 119.9(4) . .
C7 C2 C1 120.1(7) . .
C3 C2 C1 119.9(7) . .
C4 C3 C2 119.4(4) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 120.3(4) . .
C3 C4 C8 121.1(7) . .
C5 C4 C8 118.4(7) . .
C6 C5 C4 119.0(5) . .
C6 C5 H5 120.5 . .
C4 C5 H5 120.5 . .
C7 C6 C5 120.7(5) . .
C7 C6 N1 120.0(6) . .
C5 C6 N1 118.9(7) . .
C6 C7 C2 120.1(5) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
N1 C9 O5 119.8(7) . .
N1 C9 C10 120.2(7) . .
O5 C9 C10 117.8(6) . .
C11 C10 C13 121.6(5) . .
C11 C10 C9 136.7(6) . .
C13 C10 C9 101.7(5) . .
C10 C11 C12 119.1(5) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C11 118.0(5) . 12_565
C11 C12 H12 121.0 . .
C11 C12 H12 121.0 12_565 .
C10 C13 C10 120.6(5) 12_565 .
C10 C13 H13 119.7 12_565 .
C10 C13 H13 119.7 . .
C9 N1 C6 136.2(8) . .
C9 N1 H1 111.9 . .
C6 N1 H1 111.9 . .
C3A C2A C7A 120.0 . .
C3A C2A C1 120.4(5) . .
C7A C2A C1 119.5(5) . .
C2A C3A C4A 120.0 . .
C2A C3A H3A 120.0 . .
C4A C3A H3A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A C8 121.2(5) . .
C5A C4A C8 118.8(5) . .
C6A C5A C4A 120.0 . .
C6A C5A H5A 120.0 . .
C4A C5A H5A 120.0 . .
C5A C6A C7A 120.0 . .
C5A C6A N1A 119.3(5) . .
C7A C6A N1A 120.7(5) . .
C6A C7A C2A 120.0 . .
C6A C7A H7A 120.0 . .
C2A C7A H7A 120.0 . .
N1A C9A O5A 111.9(7) . .
N1A C9A C10A 124.6(7) . .
O5A C9A C10A 122.5(6) . .
C13A C10A C11A 116.4(5) . .
C13A C10A C9A 142.8(7) . .
C11A C10A C9A 100.8(5) . .
C12A C11A C10A 116.5(5) . .
C12A C11A H11A 121.7 . .
C10A C11A H11A 121.8 . .
C11A C12A C11A 128.4(9) . 12_565
C11A C12A H12A 115.8 . .
C11A C12A H12A 115.8 12_565 .
C10A C13A C10A 125.8(8) 12_565 .
C10A C13A H13A 117.1 12_565 .
C10A C13A H13A 117.1 . .
C9A N1A C6A 144.6(8) . .
C9A N1A H1A 107.7 . .
C6A N1A H1A 107.7 . .
O4 C8 O3 126.10(19) . .
O4 C8 C4A 116.2(4) . .
O3 C8 C4A 117.5(4) . .
O4 C8 C4 118.0(5) . .
O3 C8 C4 115.6(5) . .
O7 C14 O6 126.4(2) . .
O7 C14 C15 117.04(19) . .
O6 C14 C15 116.6(2) . .
C16 C15 C18 120.4(2) . .
C16 C15 C14 119.9(2) . .
C18 C15 C14 119.7(2) . .
C15 C16 C17 119.9(2) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C16 119.8(3) 11_655 .
C16 C17 N2 120.04(17) 11_655 .
C16 C17 N2 120.04(17) . .
C15 C18 C15 119.7(3) . 11_655
C15 C18 H18 120.2 . .
C15 C18 H18 120.2 11_655 .
O8 C19 N2 122.4(7) . .
O8 C19 C20 123.1(7) . .
N2 C19 C20 114.3(6) . .
C22 C20 C19 117.7(6) . .
C22 C20 C21 119.1(7) . .
C19 C20 C21 122.1(6) . .
C20 C22 C23 115.5(8) . .
C20 C22 H22 122.3 . .
C23 C22 H22 122.2 . .
C20 C21 H21 117.5 . .
C22 C23 H23 117.7 . .
O1 Cu1 O1 168.65(7) . 4
O1 Cu1 O1 88.98(9) . 11
O1 Cu1 O1 89.90(9) 4 11
O1 Cu1 O1 89.90(9) . 10
O1 Cu1 O1 88.97(9) 4 10
O1 Cu1 O1 168.65(7) 11 10
O1 Cu1 O9 95.68(4) . .
O1 Cu1 O9 95.68(4) 4 .
O1 Cu1 O9 95.68(4) 11 .
O1 Cu1 O9 95.68(4) 10 .
O1 Cu1 Cu2 84.32(4) . .
O1 Cu1 Cu2 84.32(4) 4 .
O1 Cu1 Cu2 84.32(4) 11 .
O1 Cu1 Cu2 84.32(4) 10 .
O9 Cu1 Cu2 180.0 . .
O2 Cu2 O2 89.42(10) 4 10
O2 Cu2 O2 89.40(10) 4 11
O2 Cu2 O2 168.36(7) 10 11
O2 Cu2 O2 168.36(7) 4 .
O2 Cu2 O2 89.40(10) 10 .
O2 Cu2 O2 89.42(10) 11 .
O2 Cu2 O10 95.82(4) 4 .
O2 Cu2 O10 95.82(4) 10 .
O2 Cu2 O10 95.82(4) 11 .
O2 Cu2 O10 95.82(4) . .
O2 Cu2 Cu1 84.18(4) 4 .
O2 Cu2 Cu1 84.18(4) 10 .
O2 Cu2 Cu1 84.18(4) 11 .
O2 Cu2 Cu1 84.18(4) . .
O10 Cu2 Cu1 180.0 . .
O7 Cu3 O6 168.64(7) 13 .
O7 Cu3 O3 88.20(7) 13 .
O6 Cu3 O3 90.60(7) . .
O7 Cu3 O4 90.14(7) 13 13
O6 Cu3 O4 88.71(8) . 13
O3 Cu3 O4 168.07(6) . 13
O7 Cu3 O11 97.77(9) 13 .
O6 Cu3 O11 93.58(9) . .
O3 Cu3 O11 97.24(9) . .
O4 Cu3 O11 94.68(9) 13 .
O7 Cu3 Cu3 85.01(5) 13 13
O6 Cu3 Cu3 83.64(5) . 13
O3 Cu3 Cu3 85.91(4) . 13
O4 Cu3 Cu3 82.18(4) 13 13
O11 Cu3 Cu3 175.84(8) . 13
C19 N2 C17 126.3(4) . .
C19 N2 H2 116.9 . .
C17 N2 H2 116.8 . .
C1 O1 Cu1 122.10(12) . .
C1 O2 Cu2 122.79(13) . .
C8 O3 Cu3 120.45(14) . .
C8 O4 Cu3 125.01(14) . 13
C14 O6 Cu3 122.96(16) . .
C14 O7 Cu3 121.86(14) . 13
Cu3 O11 H11B 109.5 . .
Cu3 O11 H11C 109.5 . .
H11B O11 H11C 90.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.251(2) .
C1 O2 1.253(2) .
C1 C2A 1.500(6) .
C1 C2 1.515(7) .
C2 C7 1.388(7) .
C2 C3 1.414(6) .
C3 C4 1.370(7) .
C3 H3 0.9300 .
C4 C5 1.414(7) .
C4 C8 1.512(8) .
C5 C6 1.395(7) .
C5 H5 0.9300 .
C6 C7 1.372(8) .
C6 N1 1.440(11) .
C7 H7 0.9300 .
C9 N1 1.085(10) .
C9 O5 1.287(8) .
C9 C10 1.502(8) .
C10 C11 1.302(7) .
C10 C13 1.347(6) .
C11 C12 1.416(6) .
C11 H11 0.9300 .
C12 C11 1.416(6) 12_565
C12 H12 0.9300 .
C13 C10 1.347(6) 12_565
C13 H13 0.9300 .
N1 H1 0.8600 .
C2A C3A 1.3900 .
C2A C7A 1.3900 .
C3A C4A 1.3900 .
C3A H3A 0.9300 .
C4A C5A 1.3900 .
C4A C8 1.490(6) .
C5A C6A 1.3900 .
C5A H5A 0.9300 .
C6A C7A 1.3900 .
C6A N1A 1.395(9) .
C7A H7A 0.9300 .
C9A N1A 1.156(9) .
C9A O5A 1.369(9) .
C9A C10A 1.540(7) .
C10A C13A 1.309(6) .
C10A C11A 1.439(10) .
C11A C12A 1.275(6) .
C11A H11A 0.9300 .
C12A C11A 1.275(6) 12_565
C12A H12A 0.9300 .
C13A C10A 1.309(6) 12_565
C13A H13A 0.9300 .
N1A H1A 0.8600 .
C8 O4 1.242(3) .
C8 O3 1.258(2) .
C14 O7 1.258(3) .
C14 O6 1.262(3) .
C14 C15 1.494(3) .
C15 C16 1.379(3) .
C15 C18 1.391(3) .
C16 C17 1.396(3) .
C16 H16 0.9300 .
C17 C16 1.396(3) 11_655
C17 N2 1.418(5) .
C18 C15 1.391(3) 11_655
C18 H18 0.9300 .
C19 O8 1.200(9) .
C19 N2 1.327(7) .
C19 C20 1.467(9) .
C20 C22 1.391(9) .
C20 C21 1.477(7) .
C22 C23 1.532(9) .
C22 H22 0.9300 .
C21 H21 0.9311 .
C23 H23 0.9304 .
Cu1 O1 1.9733(14) .
Cu1 O1 1.9734(14) 4
Cu1 O1 1.9734(14) 11
Cu1 O1 1.9734(14) 10
Cu1 O9 2.158(3) .
Cu1 Cu2 2.6307(6) .
Cu2 O2 1.9622(14) 4
Cu2 O2 1.9622(14) 10
Cu2 O2 1.9622(14) 11
Cu2 O2 1.9622(14) .
Cu2 O10 2.144(3) .
Cu3 O7 1.9538(16) 13
Cu3 O6 1.9615(16) .
Cu3 O3 1.9648(14) .
Cu3 O4 1.9681(15) 13
Cu3 O11 2.1564(18) .
Cu3 Cu3 2.6363(5) 13
N2 H2 0.8600 .
O4 Cu3 1.9681(15) 13
O7 Cu3 1.9538(16) 13
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.014 -0.003 -0.013 14365.9 3305.0
