#------------------------------------------------------------------------------
#$Date: 2015-06-05 05:57:21 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138149 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343030.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_4343030
loop_
_publ_author_name
'Chen, Di-Ming'
'Zhang, Xiao-Ping'
'Shi, Wei'
'Cheng, Peng'
_publ_section_title
;
 Microporous Metal-Organic Framework Based on a Bifunctional Linker for
 Selective Sorption of CO2 over N2 and CH4.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5512
_journal_page_last               5518
_journal_paper_doi               10.1021/acs.inorgchem.5b00561
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H25 Cu3 N12 O9, N O3, 2(O)'
_chemical_formula_sum            'C36 H25 Cu3 N13 O14'
_chemical_formula_weight         1054.31
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6592(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4902(4)
_cell_length_b                   14.7273(2)
_cell_length_c                   27.1139(5)
_cell_measurement_reflns_used    20966
_cell_measurement_temperature    133(3)
_cell_measurement_theta_max      28.8850
_cell_measurement_theta_min      3.3490
_cell_volume                     10145.0(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -51.00  -14.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000  150.0000 37

  2 omega  -20.00   60.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000   30.0000 80

  3 omega    4.00   87.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 83

  4 omega    2.00   82.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000 -180.0000 80

  5 omega  -59.00  -34.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  178.0000  -60.0000 25

  6 omega  -91.00  -40.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -19.0000    0.0000 51

  7 omega  -48.00   20.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   77.0000   90.0000 68

  8 omega  -74.00  -47.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000  120.0000 27

  9 omega  -16.00    9.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000  -90.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005420000
_diffrn_orient_matrix_UB_12      -0.0292668000
_diffrn_orient_matrix_UB_13      0.0207442000
_diffrn_orient_matrix_UB_21      -0.0010487500
_diffrn_orient_matrix_UB_22      -0.0381943500
_diffrn_orient_matrix_UB_23      -0.0159611000
_diffrn_orient_matrix_UB_31      0.0279042500
_diffrn_orient_matrix_UB_32      -0.0020016500
_diffrn_orient_matrix_UB_33      0.0019923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41077
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79512
_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_colour_primary    blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0576
_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)+(0.0754P)²+143.7043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                8229
_reflns_number_total             8971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343030
_chemical_oxdiff_formula         'C Cu'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{C7AA, H2AA}
{H5AA, C21}
2. Others
 Fixed Uiso: H32(0.019) H36(0.037) H40(0.027) H41(0.025) H49(0.038) H55(0.026)
 H59(0.035) H75(0.035) H13(0.034) H18(0.025) H14(0.038) H9(0.015) H2(0.021)
 H7(0.028) H3(0.039) H4(0.037) H20(0.028) H5(0.048) H15(0.044) H16(0.06)
 H2AA(0.024) H21(0.047) H29(0.054) H7AA(0.034) H8AA(0.032) H5AA(0.034)
 H3AA(0.042) H1AA(0.026)
 Fixed X: H32(0.1315) H36(0.2392) H40(0.0878) H41(0.0778) H49(0.2269)
 H55(0.2193) H59(0.2282) H75(0.0874) H13(-0.0459) H18(0.2675) H14(-0.0396) H9(-
 0.015) H2(0.0561) H7(-0.0736) H3(-0.034) H4(-0.1141) H20(-0.1538) H5(-0.1248)
 H15(-0.119) H16(0.3446) H2AA(0.1739) H21(0.1276) H29(0.1236) H7AA(0.1852)
 H8AA(0.1831) H5AA(0.1367) H3AA(0.1385) H1AA(0.1694)
 Fixed Y: H32(0.6446) H36(0.4745) H40(0.5576) H41(0.5443) H49(0.4553)
 H55(0.4218) H59(0.2492) H75(0.2428) H13(0.3035) H18(0.7853) H14(0.3468)
 H9(0.5673) H2(0.7654) H7(0.6977) H3(0.7719) H4(0.8485) H20(0.7731) H5(0.2225)
 H15(0.2668) H16(0.5543) H2AA(0.0764) H21(0.1294) H29(0.9755) H7AA(0.1052)
 H8AA(0.9463) H5AA(0.0917) H3AA(0.9321) H1AA(0.9226)
 Fixed Z: H32(0.2408) H36(0.3336) H40(0.3089) H41(0.3933) H49(0.4171)
 H55(0.2461) H59(0.1432) H75(0.0697) H13(0.0276) H18(0.1153) H14(0.1752)
 H9(0.0465) H2(0.1257) H7(0.0175) H3(0.1594) H4(0.1614) H20(0.0196) H5(0.0318)
 H15(0.1799) H16(0.1033) H2AA(0.063) H21(0.1975) H29(0.2131) H7AA(0.0299)
 H8AA(0.0256) H5AA(0.1693) H3AA(0.1625) H1AA(0.0793)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.09909(2) 0.46394(3) 0.065922(19) 0.00748(15) Uani 1 d . . . .
Cu2 Cu 0.22680(2) 0.46340(4) 0.11553(2) 0.01003(15) Uani 1 d . . . .
Cu3 Cu 0.16273(2) 0.65149(3) 0.115463(19) 0.00723(15) Uani 1 d . . . .
N15 N 0.18530(15) 0.3490(3) 0.11104(15) 0.0141(8) Uani 1 d . . . .
N16 N 0.13637(16) 0.3474(3) 0.08560(15) 0.0145(8) Uani 1 d . . . .
N21 N 0.17205(17) 0.5291(3) 0.26280(14) 0.0167(9) Uani 1 d . . . .
C23 C 0.1515(2) 0.4993(4) 0.41382(18) 0.0185(10) Uani 1 d . . . .
N31 N 0.16891(16) 0.5838(3) 0.18769(14) 0.0136(8) Uani 1 d . . . .
C32 C 0.15314(19) 0.5959(3) 0.23174(17) 0.0157(10) Uani 1 d . . . .
H32 H 0.1315 0.6446 0.2408 0.019 Uiso 1 calc . . R .
N34 N 0.19950(17) 0.5055(3) 0.18926(14) 0.0163(9) Uani 1 d . . . .
C36 C 0.2062(2) 0.4881(5) 0.3458(2) 0.0308(14) Uani 1 d . . . .
H36 H 0.2392 0.4745 0.3336 0.037 Uiso 1 calc . . R .
C39 C 0.1646(2) 0.5187(4) 0.31418(18) 0.0192(10) Uani 1 d . . . .
C40 C 0.1164(2) 0.5384(4) 0.33109(19) 0.0224(11) Uani 1 d . . . .
H40 H 0.0878 0.5576 0.3089 0.027 Uiso 1 calc . . R .
C41 C 0.1106(2) 0.5294(4) 0.38108(19) 0.0207(11) Uani 1 d . . . .
H41 H 0.0778 0.5443 0.3933 0.025 Uiso 1 calc . . R .
N44 N 0.15659(19) 0.2107(3) 0.1101(2) 0.0399(14) Uani 1 d . . . U
C49 C 0.1988(2) 0.4778(5) 0.3953(2) 0.0316(14) Uani 1 d . . . .
H49 H 0.2269 0.4553 0.4171 0.038 Uiso 1 calc . . R .
C55 C 0.2009(2) 0.4747(4) 0.23449(18) 0.0215(11) Uani 1 d . . . .
H55 H 0.2193 0.4218 0.2461 0.026 Uiso 1 calc . . R .
C59 C 0.1965(2) 0.2672(4) 0.1250(2) 0.0293(14) Uani 1 d . . . .
H59 H 0.2282 0.2492 0.1432 0.035 Uiso 1 calc . . R .
C75 C 0.1200(2) 0.2636(4) 0.0851(2) 0.0289(13) Uani 1 d . . . .
H75 H 0.0874 0.2428 0.0697 0.035 Uiso 1 calc . . R .
O1A O 0.16546(12) 0.5297(2) 0.08384(11) 0.0082(6) Uani 1 d . . D .
N2 N 0.08511(15) 0.6511(3) 0.09936(15) 0.0125(8) Uani 1 d . . . .
O5 O 0.03219(12) 0.3967(2) 0.05700(12) 0.0138(7) Uani 1 d . . . .
N6 N 0.24116(15) 0.6573(3) 0.11395(16) 0.0162(9) Uani 1 d . . . .
O7 O 0.03811(15) 0.4140(3) 0.13851(14) 0.0319(10) Uani 1 d . . . .
N9 N 0.06061(14) 0.5819(3) 0.07215(14) 0.0109(8) Uani 1 d . . . .
C11 C -0.03539(19) 0.3321(3) 0.1014(2) 0.0183(10) Uani 1 d . . . .
C12 C 0.01501(19) 0.3853(3) 0.0995(2) 0.0185(10) Uani 1 d . . . .
C13 C -0.0606(2) 0.2957(4) 0.0584(2) 0.0282(13) Uani 1 d . . . .
H13 H -0.0459 0.3035 0.0276 0.034 Uiso 1 calc . . R .
N1 N 0.32365(18) 0.6879(3) 0.1087(2) 0.0350(13) Uani 1 d . . . U
N17 N 0.26775(17) 0.5767(3) 0.1102(2) 0.0297(12) Uani 1 d . . . .
C18 C 0.2754(2) 0.7225(3) 0.1131(2) 0.0208(11) Uani 1 d . . . .
H18 H 0.2675 0.7853 0.1153 0.025 Uiso 1 calc . . R .
C14 C -0.0570(2) 0.3214(4) 0.1462(2) 0.0315(13) Uani 1 d . . . .
H14 H -0.0396 0.3468 0.1752 0.038 Uiso 1 calc . . R .
O1 O 0.10543(13) 0.4755(2) -0.01492(12) 0.0147(7) Uani 1 d . . . .
N3 N 0.00228(15) 0.6834(3) 0.08672(16) 0.0162(9) Uani 1 d . . . .
C9 C 0.01103(18) 0.6029(3) 0.06463(17) 0.0125(9) Uani 1 d . . . .
H9 H -0.0150 0.5673 0.0465 0.015 Uiso 1 calc . . R .
C1 C -0.04677(18) 0.7301(3) 0.0883(2) 0.0180(10) Uani 1 d . . . .
C2 C 0.04976(19) 0.7106(3) 0.10765(19) 0.0179(10) Uani 1 d . . . .
H2 H 0.0561 0.7654 0.1257 0.021 Uiso 1 calc . . R .
C6 C -0.14194(18) 0.8179(3) 0.09044(19) 0.0169(10) Uani 1 d . . . .
C7 C -0.0820(2) 0.7287(4) 0.0466(2) 0.0235(11) Uani 1 d . . . .
H7 H -0.0736 0.6977 0.0175 0.028 Uiso 1 calc . . R .
C3 C -0.0583(2) 0.7730(5) 0.1310(2) 0.0322(14) Uani 1 d . . . .
H3 H -0.0340 0.7719 0.1594 0.039 Uiso 1 calc . . R .
C4 C -0.1059(2) 0.8178(4) 0.1322(2) 0.0310(14) Uani 1 d . . . .
H4 H -0.1141 0.8485 0.1614 0.037 Uiso 1 calc . . R .
C20 C -0.1294(2) 0.7732(4) 0.0480(2) 0.0236(12) Uani 1 d . . . .
H20 H -0.1538 0.7731 0.0196 0.028 Uiso 1 calc . . R .
C5 C -0.1073(2) 0.2479(5) 0.0608(3) 0.0398(17) Uani 1 d . . . .
H5 H -0.1248 0.2225 0.0318 0.048 Uiso 1 calc . . R .
C15 C -0.1038(2) 0.2741(4) 0.1493(3) 0.0363(15) Uani 1 d . . . .
H15 H -0.1190 0.2668 0.1799 0.044 Uiso 1 calc . . R .
C8 C -0.1275(2) 0.2382(4) 0.1057(3) 0.0308(14) Uani 1 d . . . .
C10 C 0.1507(4) 0.1133(8) 0.1292(4) 0.016(2) Uani 0.474(7) d . 2 D U
C16 C 0.3173(2) 0.5971(4) 0.1067(3) 0.050(2) Uani 1 d . . . .
H16 H 0.3446 0.5543 0.1033 0.060 Uiso 1 calc . . R .
O3 O 0.18218(17) 0.5495(3) -0.00633(13) 0.0369(11) Uani 1 d . . . .
C0AA C 0.1456(2) 0.5097(3) -0.03182(18) 0.0188(11) Uani 1 d . . . .
O2 O 0.16074(13) 0.7815(2) 0.12831(14) 0.0186(8) Uani 1 d . . . .
O13 O 0.1282(4) 0.8035(5) 0.1961(3) 0.039(3) Uani 0.474(7) d . . . .
C19 C 0.1454(4) 0.8334(7) 0.1575(4) 0.018(2) Uani 0.474(7) d . 2 . .
O0AA O -0.21847(14) 0.8839(3) 0.05038(14) 0.0248(8) Uani 1 d . . . .
C1AA C -0.19274(18) 0.8684(3) 0.08993(19) 0.0158(10) Uani 1 d . . . .
O4 O -0.20755(13) 0.8948(2) 0.13202(13) 0.0174(7) Uani 1 d . . . .
C4AA C 0.1462(6) 0.9361(9) 0.1476(4) 0.016(3) Uani 0.474(7) d . 2 D U
C2AA C 0.1635(5) 0.0551(7) 0.0938(4) 0.020(3) Uani 0.474(7) d . 2 D U
H2AA H 0.1739 0.0764 0.0630 0.024 Uiso 0.474(7) calc . 2 R .
C21 C 0.1361(6) 0.0864(7) 0.1733(5) 0.039(3) Uani 0.474(7) d . 2 D U
H21 H 0.1276 0.1294 0.1975 0.047 Uiso 0.474(7) calc . 2 R .
C29 C 0.1339(7) 0.9965(6) 0.1822(5) 0.045(4) Uani 0.474(7) d . 2 D U
H29 H 0.1236 0.9755 0.2131 0.054 Uiso 0.474(7) calc . 2 R .
O1AA O 0.1723(3) 0.7879(5) 0.0532(3) 0.0249(18) Uani 0.526(7) d . . D .
C6AA C 0.1602(4) 0.1109(9) 0.0993(5) 0.020(2) Uani 0.526(7) d . 1 . .
C7AA C 0.1750(5) 0.0700(7) 0.0569(4) 0.028(3) Uani 0.526(7) d . 1 . .
H7AA H 0.1852 0.1052 0.0299 0.034 Uiso 0.526(7) calc . 1 R .
C17 C 0.1652(3) 0.8242(7) 0.0924(3) 0.016(2) Uani 0.526(7) d . 1 . .
C8AA C 0.1745(5) 0.9766(7) 0.0548(4) 0.027(2) Uani 0.526(7) d . 1 . .
H8AA H 0.1831 0.9463 0.0256 0.032 Uiso 0.526(7) calc . 1 R .
C5AA C 0.1464(5) 0.0626(8) 0.1402(5) 0.028(3) Uani 0.526(7) d . 1 . U
H5AA H 0.1367 0.0917 0.1693 0.034 Uiso 0.526(7) calc . 1 R .
C22 C 0.1618(5) 0.9279(9) 0.0946(4) 0.016(3) Uani 0.526(7) d . 1 . U
C3AA C 0.1478(8) 0.9685(11) 0.1356(7) 0.035(4) Uani 0.526(7) d . 1 . U
H3AA H 0.1385 0.9321 0.1625 0.042 Uiso 0.526(7) calc . 1 R .
C1A C 0.1608(6) 0.9654(8) 0.1036(5) 0.022(3) Uani 0.474(7) d . 2 D U
H1AA H 0.1694 0.9226 0.0793 0.026 Uiso 0.474(7) calc . 2 R .
H1A H 0.177(2) 0.537(4) 0.0559(11) 0.024(16) Uiso 1 d . . D .
O11 O 0.1798(5) 0.2714(9) 0.2448(6) 0.199(6) Uani 1 d . . D U
N14 N 0.2045(5) 0.2062(9) 0.2512(5) 0.164(6) Uani 1 d . . D U
O15 O 0.1883(7) 0.1450(10) 0.2762(7) 0.261(9) Uani 1 d . . D U
O16 O 0.2439(6) 0.1927(12) 0.2305(6) 0.237(8) Uani 1 d . . D U
O2AA O 0.2030(4) 0.9089(7) -0.0026(4) 0.128(3) Uani 1 d . . D .
O3AA O 0.2672(4) 0.7775(7) 0.0078(4) 0.147(4) Uani 1 d A -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'
Cu Cu 0.3201 1.2651 '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'
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
N16 Cu1 O1 104.89(15) . .
O1A Cu1 N16 88.67(14) . .
O1A Cu1 N9 88.24(14) . .
O1A Cu1 O1 94.33(12) . .
O5 Cu1 N16 89.40(15) . .
O5 Cu1 O1A 172.85(13) . .
O5 Cu1 N9 91.21(14) . .
O5 Cu1 O1 92.82(13) . .
N9 Cu1 N16 159.79(16) . .
N9 Cu1 O1 95.26(14) . .
N15 Cu2 N34 94.95(16) . .
O1A Cu2 N15 89.65(14) . .
O1A Cu2 N34 87.67(13) . .
N17 Cu2 N15 172.3(2) . .
N17 Cu2 N34 92.00(19) . .
N17 Cu2 O1A 87.42(17) . .
O4 Cu2 N15 90.99(15) 3_545 .
O4 Cu2 N34 104.88(14) 3_545 .
O4 Cu2 O1A 167.33(14) 3_545 .
O4 Cu2 N17 90.32(17) 3_545 .
O1A Cu3 N31 88.43(13) . .
O1A Cu3 N2 88.39(14) . .
O1A Cu3 N6 87.69(14) . .
N2 Cu3 N31 101.10(15) . .
N2 Cu3 N6 166.03(17) . .
N6 Cu3 N31 92.19(16) . .
O2 Cu3 N31 106.77(15) . .
O2 Cu3 O1A 164.72(14) . .
O2 Cu3 N2 90.13(15) . .
O2 Cu3 N6 90.12(15) . .
N16 N15 Cu2 120.1(3) . .
C59 N15 Cu2 132.1(3) . .
C59 N15 N16 107.5(4) . .
N15 N16 Cu1 120.5(3) . .
C75 N16 Cu1 131.4(4) . .
C75 N16 N15 107.3(4) . .
C32 N21 C39 127.9(4) . .
C32 N21 C55 104.9(4) . .
C55 N21 C39 127.3(4) . .
C41 C23 C0AA 121.8(5) . 6_566
C49 C23 C41 118.3(5) . .
C49 C23 C0AA 119.9(5) . 6_566
C32 N31 Cu3 138.7(3) . .
C32 N31 N34 107.4(4) . .
N34 N31 Cu3 113.8(3) . .
N31 C32 N21 110.4(4) . .
N31 N34 Cu2 114.4(3) . .
C55 N34 Cu2 138.6(3) . .
C55 N34 N31 106.8(4) . .
C49 C36 C39 118.8(5) . .
C36 C39 N21 119.0(5) . .
C40 C39 N21 119.6(4) . .
C40 C39 C36 121.4(5) . .
C39 C40 C41 118.4(5) . .
C40 C41 C23 121.7(5) . .
C59 N44 C75 105.6(5) . .
C59 N44 C10 124.4(6) . .
C59 N44 C6AA 127.2(6) . .
C75 N44 C10 128.6(6) . .
C75 N44 C6AA 121.1(6) . .
C6AA N44 C10 33.0(5) . .
C36 C49 C23 121.4(5) . .
N34 C55 N21 110.4(4) . .
N15 C59 N44 110.1(5) . .
N16 C75 N44 109.4(5) . .
Cu1 O1A Cu2 119.66(15) . .
Cu1 O1A Cu3 119.23(15) . .
Cu2 O1A Cu3 108.15(14) . .
N9 N2 Cu3 121.3(3) . .
C2 N2 Cu3 131.0(3) . .
C2 N2 N9 107.7(4) . .
C12 O5 Cu1 108.2(3) . .
N17 N6 Cu3 117.6(3) . .
C18 N6 Cu3 134.8(4) . .
C18 N6 N17 107.5(4) . .
N2 N9 Cu1 118.8(3) . .
C9 N9 Cu1 131.8(3) . .
C9 N9 N2 107.5(4) . .
C13 C11 C12 120.5(5) . .
C14 C11 C12 119.3(5) . .
C14 C11 C13 120.1(5) . .
O5 C12 C11 117.1(4) . .
O7 C12 O5 123.4(4) . .
O7 C12 C11 119.5(5) . .
C5 C13 C11 119.8(5) . .
C18 N1 C8 127.2(5) . 3
C18 N1 C16 105.7(4) . .
C16 N1 C8 127.1(5) . 3
N6 N17 Cu2 117.1(3) . .
C16 N17 Cu2 135.7(4) . .
C16 N17 N6 107.0(4) . .
N6 C18 N1 110.0(5) . .
C11 C14 C15 121.0(6) . .
C0AA O1 Cu1 121.1(3) . .
C9 N3 C1 127.6(4) . .
C2 N3 C9 105.7(4) . .
C2 N3 C1 126.7(4) . .
N9 C9 N3 109.3(4) . .
C7 C1 N3 118.5(4) . .
C3 C1 N3 119.7(5) . .
C3 C1 C7 121.8(5) . .
N2 C2 N3 109.8(4) . .
C4 C6 C1AA 121.4(5) . .
C20 C6 C4 119.4(5) . .
C20 C6 C1AA 119.2(5) . .
C20 C7 C1 118.7(5) . .
C1 C3 C4 119.2(5) . .
C3 C4 C6 120.1(5) . .
C7 C20 C6 120.8(5) . .
C8 C5 C13 118.6(6) . .
C8 C15 C14 117.1(6) . .
C5 C8 N1 119.1(6) . 3_445
C5 C8 C15 123.4(5) . .
C15 C8 N1 117.5(6) . 3_445
C2AA C10 N44 108.6(9) . .
C21 C10 N44 128.1(9) . .
C21 C10 C2AA 123.3(12) . .
N17 C16 N1 109.8(5) . .
O1 C0AA C23 118.2(4) . 6_565
O1 C0AA O3 125.0(4) . .
O3 C0AA C23 116.8(4) . 6_565
C19 O2 Cu3 139.9(6) . .
C17 O2 Cu3 111.9(5) . .
C17 O2 C19 105.6(7) . .
O2 C19 O13 119.3(9) . .
O2 C19 C4AA 120.4(9) . .
O13 C19 C4AA 120.3(10) . .
O0AA C1AA C6 120.0(5) . .
O0AA C1AA O4 122.7(4) . .
O4 C1AA C6 117.2(4) . .
C1AA O4 Cu2 104.9(3) . 3_455
C29 C4AA C19 121.3(11) . .
C29 C4AA C1A 120.1(14) . .
C1A C4AA C19 118.6(10) . .
C10 C2AA C1A 117.7(11) . 1_545
C10 C21 C29 117.9(12) . 1_545
C4AA C29 C21 120.5(12) . 1_565
C7AA C6AA N44 127.9(10) . .
C7AA C6AA C5AA 123.2(11) . .
C5AA C6AA N44 108.9(11) . .
C8AA C7AA C6AA 118.0(11) 1_545 .
O2 C17 O1AA 121.5(9) . .
O2 C17 C22 119.5(8) . .
O1AA C17 C22 119.0(9) . .
C22 C8AA C7AA 119.9(11) . 1_565
C6AA C5AA C3AA 115.5(13) . 1_545
C8AA C22 C17 118.6(10) . .
C3AA C22 C17 119.9(12) . .
C3AA C22 C8AA 121.5(14) . .
C22 C3AA C5AA 121.9(16) . 1_565
C4AA C1A C2AA 120.6(13) . 1_565
O11 N14 O15 119.4(8) . .
O11 N14 O16 122.3(9) . .
O16 N14 O15 118.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N16 2.013(4) .
Cu1 O1A 1.976(3) .
Cu1 O5 1.969(3) .
Cu1 N9 2.009(4) .
Cu1 O1 2.218(3) .
Cu2 N15 1.987(4) .
Cu2 N34 2.257(4) .
Cu2 O1A 1.980(3) .
Cu2 N17 1.980(4) .
Cu2 O4 1.975(3) 3_545
Cu3 N31 2.192(4) .
Cu3 O1A 1.991(3) .
Cu3 N2 1.991(4) .
Cu3 N6 2.005(4) .
Cu3 O2 1.948(3) .
N15 N16 1.376(6) .
N15 C59 1.289(7) .
N16 C75 1.303(7) .
N21 C32 1.358(6) .
N21 C39 1.429(6) .
N21 C55 1.365(6) .
C23 C41 1.385(7) .
C23 C49 1.380(8) .
C23 C0AA 1.500(7) 6_566
N31 C32 1.303(6) .
N31 N34 1.390(5) .
N34 C55 1.306(6) .
C36 C39 1.383(7) .
C36 C49 1.379(8) .
C39 C40 1.378(7) .
C40 C41 1.381(7) .
N44 C59 1.350(7) .
N44 C75 1.353(7) .
N44 C10 1.537(13) .
N44 C6AA 1.503(14) .
N2 N9 1.377(5) .
N2 C2 1.290(6) .
O5 C12 1.276(6) .
N6 N17 1.375(6) .
N6 C18 1.298(6) .
O7 C12 1.243(6) .
N9 C9 1.301(6) .
C11 C12 1.510(6) .
C11 C13 1.390(8) .
C11 C14 1.383(8) .
C13 C5 1.388(8) .
N1 C18 1.347(7) .
N1 C8 1.458(7) 3
N1 C16 1.348(8) .
N17 C16 1.308(7) .
C14 C15 1.391(8) .
O1 C0AA 1.259(6) .
N3 C9 1.355(6) .
N3 C1 1.431(6) .
N3 C2 1.355(6) .
C1 C7 1.387(7) .
C1 C3 1.371(8) .
C6 C4 1.399(8) .
C6 C20 1.385(7) .
C6 C1AA 1.492(7) .
C7 C20 1.378(7) .
C3 C4 1.384(8) .
C5 C8 1.369(9) .
C15 C8 1.386(9) .
C8 N1 1.458(7) 3_445
C10 C2AA 1.345(6) .
C10 C21 1.341(6) .
O3 C0AA 1.260(6) .
C0AA C23 1.500(7) 6_565
O2 C19 1.189(12) .
O2 C17 1.172(10) .
O13 C19 1.247(14) .
C19 C4AA 1.537(17) .
O0AA C1AA 1.232(6) .
C1AA O4 1.291(6) .
O4 Cu2 1.975(3) 3_455
C4AA C29 1.347(8) .
C4AA C1A 1.349(8) .
C2AA C1A 1.350(8) 1_545
C21 C29 1.349(8) 1_545
C29 C21 1.349(8) 1_565
O1AA C17 1.216(11) .
C6AA C7AA 1.378(19) .
C6AA C5AA 1.386(16) .
C7AA C8AA 1.377(14) 1_545
C17 C22 1.532(16) .
C8AA C7AA 1.377(14) 1_565
C8AA C22 1.355(16) .
C5AA C3AA 1.39(2) 1_545
C22 C3AA 1.34(2) .
C3AA C5AA 1.39(2) 1_565
C1A C2AA 1.350(8) 1_565
O11 N14 1.153(9) .
N14 O15 1.221(10) .
N14 O16 1.205(10) .
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
_platon_squeeze_void_content
1 0.000 -0.003 -0.003 1171 276 ' '
2 0.500 -0.369 0.213 1171 276 ' '
3 0.275 0.169 0.052 16 7 ' '
4 0.725 0.169 0.448 16 7 ' '
5 0.775 0.331 0.552 16 7 ' '
6 0.225 0.331 0.948 16 7 ' '
7 0.775 0.669 0.052 16 7 ' '
8 0.225 0.669 0.448 16 7 ' '
9 0.275 0.831 0.552 16 7 ' '
10 0.725 0.831 0.948 16 7 ' '
