#------------------------------------------------------------------------------
#$Date: 2015-06-05 05:57:21 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138149 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343031.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_4343031
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         'C72 H46 Cu6 N24 O18'
_chemical_formula_sum            'C72 H46 Cu6 N24 O18'
_chemical_formula_weight         1916.63
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 94.3220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6014(3)
_cell_length_b                   14.8269(2)
_cell_length_c                   27.3104(4)
_cell_measurement_reflns_used    19172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1405
_cell_measurement_theta_min      2.3888
_cell_volume                     10337.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   46.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135  179.0000 -150.0000 30

  2 omega    8.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   77.0000   30.0000 78

  3 omega    0.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   37.0000    0.0000 76

  4 omega  -71.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2604 -179.0000   90.0000 37
;
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0251488000
_diffrn_orient_matrix_UB_12      0.0110881000
_diffrn_orient_matrix_UB_13      -0.0110237000
_diffrn_orient_matrix_UB_21      -0.0117012000
_diffrn_orient_matrix_UB_22      -0.0179931000
_diffrn_orient_matrix_UB_23      0.0206183000
_diffrn_orient_matrix_UB_31      0.0016012000
_diffrn_orient_matrix_UB_32      0.0429180000
_diffrn_orient_matrix_UB_33      0.0114811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_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         2.456
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         18202
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0546
_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)+(0.1020P)²+3.9450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                14298
_reflns_number_total             18202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343031
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     'DYL9-LONG-273K AGAIN'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H66(0.046) H83(0.049) H89(0.049) H90(0.06) H113(0.051)
 H118(0.069) H139(0.063) H26(0.027) H38(0.052) H23(0.046) H24(0.048) H25(0.045)
 H1(0.051) H34(0.051) H3(0.046) H49(0.077) H27(0.051) H48(0.087) H6(0.064)
 H7(0.073) H8(0.068) H40(0.099) H42(0.092) H11(0.105) H13(0.067) H35(0.068)
 H14(0.077) H45(0.085) H39(0.096) H46(0.113) H16(0.1) H17(0.098) H19(0.104)
 H1A(0.11) H1B(0.103) H22(0.052) H1E(0.057) H1F(0.039) H21(0.042) H1I(0.076)
 H30(0.072) H1J(0.078) H1K(0.071) H1M(0.088) H1N(0.095) H1P(0.112) H165(0.072)
 H169(0.065) H108(0.069) H1L(0.072)
 Fixed X: H66(0.2372) H83(0.0494) H89(0.1254) H90(0.058) H113(0.1687) H118(-
 0.0831) H139(-0.2191) H26(0.0163) H38(-0.0587) H23(0.4512) H24(0.5243)
 H25(0.2638) H1(0.4037) H34(0.1507) H3(0.0721) H49(0.3112) H27(0.318)
 H48(0.385) H6(0.1332) H7(-0.094) H8(-0.2311) H40(0.4025) H42(0.279)
 H11(0.2827) H13(0.5741) H35(0.6509) H14(0.5178) H45(0.5946) H39(0.0328)
 H46(0.109) H16(0.5803) H17(0.6593) H19(0.6243) H1A(0.5445) H1B(0.4097) H22(-
 0.1374) H1E(-0.2086) H1F(-0.0801) H21(-0.2205) H1I(-0.1828) H30(-0.1306) H1J(-
 0.1285) H1K(-0.2007) H1M(0.3194) H1N(0.354) H1P(0.3559) H165(-0.0952) H169(-
 0.0956) H108(-0.2047) H1L(-0.2042)
 Fixed Y: H66(0.2527) H83(0.3019) H89(0.2162) H90(0.3376) H113(0.0637)
 H118(0.4322) H139(0.5603) H26(0.5663) H38(0.7672) H23(0.2582) H24(0.0308) H25(-
 0.2696) H1(-0.2685) H34(-0.2236) H3(-0.2979) H49(-0.4345) H27(0.1432) H48(-
 0.0934) H6(0.2508) H7(0.4191) H8(0.5477) H40(0.0637) H42(-0.0966) H11(-0.1004)
 H13(-0.1902) H35(-0.2631) H14(-0.2324) H45(-0.3112) H39(-0.2224) H46(-0.1381)
 H16(0.1813) H17(0.2534) H19(0.3163) H1A(0.2427) H1B(0.058) H22(0.3557)
 H1E(0.5882) H1F(0.234) H21(0.2369) H1I(0.1034) H30(-0.083) H1J(0.0725) H1K(-
 0.0489) H1M(-0.5945) H1N(-0.3952) H1P(-0.5451) H165(-0.0521) H169(0.1028)
 H108(0.0742) H1L(-0.0807)
 Fixed Z: H66(0.3838) H83(0.484) H89(0.4873) H90(0.341) H113(0.4565)
 H118(0.6053) H139(0.5853) H26(0.453) H38(0.3871) H23(0.4004) H24(0.4273)
 H25(0.4445) H1(0.3948) H34(0.4854) H3(0.4881) H49(0.4774) H27(0.2787)
 H48(0.2834) H6(0.3433) H7(0.688) H8(0.6679) H40(0.6181) H42(0.6135)
 H11(0.6983) H13(0.4865) H35(0.4706) H14(0.3488) H45(0.3325) H39(0.35)
 H46(0.3505) H16(0.4787) H17(0.4755) H19(0.3369) H1A(0.3398) H1B(0.702)
 H22(0.7592) H1E(0.7546) H1F(0.4258) H21(0.3601) H1I(0.4546) H30(0.3357)
 H1J(0.3239) H1K(0.4584) H1M(0.462) H1N(0.3406) H1P(0.3265) H165(0.3284)
 H169(0.3404) H108(0.4377) H1L(0.4257)
;
_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, -y, -z'
4 'x, -y, 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_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.343079(17) 0.13723(3) 0.406955(18) 0.02226(13) Uani 1 d . . .
Cu2 Cu -0.220995(16) 0.44743(3) 0.383059(17) 0.01907(12) Uani 1 d . . .
Cu3 Cu -0.161183(16) 0.64105(3) 0.387653(18) 0.02014(13) Uani 1 d . . .
Cu4 Cu -0.094056(16) 0.45546(3) 0.434606(15) 0.01587(12) Uani 1 d . . .
Cu5 Cu 0.403341(17) -0.05508(3) 0.412679(19) 0.02448(13) Uani 1 d . . .
Cu6 Cu 0.279898(17) -0.04646(3) 0.451799(18) 0.02286(13) Uani 1 d . . .
O4 O -0.02772(9) 0.39224(18) 0.44852(9) 0.0234(6) Uani 1 d . . .
N10 N 0.26549(13) 0.1390(2) 0.41272(14) 0.0308(8) Uani 1 d . . .
O15 O -0.10464(11) 0.4672(2) 0.51514(9) 0.0318(7) Uani 1 d . . .
N19 N 0.24232(12) 0.0722(2) 0.43803(14) 0.0329(8) Uani 1 d . . .
O22 O -0.18192(12) 0.5366(2) 0.50554(10) 0.0433(8) Uani 1 d . . .
N26 N 0.18440(12) 0.1764(2) 0.41791(13) 0.0323(8) Uani 1 d . . .
C33 C -0.14469(16) 0.5002(3) 0.53171(14) 0.0266(9) Uani 1 d . . .
C43 C -0.00499(15) 0.3808(3) 0.40848(15) 0.0282(9) Uani 1 d . . .
C44 C -0.15080(17) 0.4942(3) 0.58641(14) 0.0343(10) Uani 1 d . . .
C47 C 0.13616(15) 0.2277(3) 0.41565(16) 0.0310(9) Uani 1 d . . .
C53 C 0.04557(15) 0.3267(3) 0.41195(15) 0.0262(9) Uani 1 d . . .
O59 O -0.02170(14) 0.4120(3) 0.36925(11) 0.0585(11) Uani 1 d . . .
C66 C 0.23104(16) 0.2001(3) 0.40109(18) 0.0387(11) Uani 1 d . . .
H66 H 0.2372 0.2527 0.3838 0.046 Uiso 1 calc . R .
C83 C 0.06615(17) 0.2916(3) 0.45553(16) 0.0411(12) Uani 1 d . . .
H83 H 0.0494 0.3019 0.4840 0.049 Uiso 1 calc . R .
C89 C 0.11173(17) 0.2408(3) 0.45772(16) 0.0405(11) Uani 1 d . . .
H89 H 0.1254 0.2162 0.4873 0.049 Uiso 1 calc . R .
C90 C 0.07122(19) 0.3125(4) 0.37057(18) 0.0497(14) Uani 1 d . . .
H90 H 0.0580 0.3376 0.3410 0.060 Uiso 1 calc . R .
C113 C 0.19356(16) 0.0966(3) 0.44086(19) 0.0422(12) Uani 1 d . . .
H113 H 0.1687 0.0637 0.4565 0.051 Uiso 1 calc . R .
C118 C -0.1133(2) 0.4545(4) 0.61770(17) 0.0578(17) Uani 1 d . . .
H118 H -0.0831 0.4322 0.6053 0.069 Uiso 1 calc . R .
C139 C -0.19413(19) 0.5305(4) 0.60585(16) 0.0521(15) Uani 1 d . . .
H139 H -0.2191 0.5603 0.5853 0.063 Uiso 1 calc . R .
O1 O -0.16138(8) 0.51758(15) 0.41650(8) 0.0137(5) Uani 1 d . . .
N6 N -0.05812(11) 0.5761(2) 0.42857(11) 0.0186(6) Uani 1 d . . .
N8 N -0.23950(12) 0.6394(2) 0.38753(14) 0.0319(8) Uani 1 d . . .
N11 N -0.17747(12) 0.3373(2) 0.38832(13) 0.0274(8) Uani 1 d . . .
N12 N -0.12784(12) 0.3372(2) 0.41229(12) 0.0241(7) Uani 1 d . . .
N16 N -0.08423(12) 0.6454(2) 0.40492(13) 0.0278(8) Uani 1 d . . .
N1 N -0.26401(12) 0.5583(2) 0.38575(14) 0.0303(8) Uani 1 d . . .
C26 C -0.00999(14) 0.6012(3) 0.43718(14) 0.0228(8) Uani 1 d . . .
H26 H 0.0163 0.5663 0.4530 0.027 Uiso 1 calc . R .
C38 C -0.05077(16) 0.7111(3) 0.4010(2) 0.0433(12) Uani 1 d . . .
H38 H -0.0587 0.7672 0.3871 0.052 Uiso 1 calc . R .
O6 O 0.34646(9) 0.01409(16) 0.43981(9) 0.0179(5) Uani 1 d . . .
N7 N 0.42199(13) 0.1366(2) 0.41131(13) 0.0296(8) Uani 1 d . . .
N2 N 0.36195(13) -0.1675(2) 0.41772(13) 0.0299(8) Uani 1 d . . .
N3 N 0.44761(13) 0.0566(2) 0.41979(15) 0.0323(8) Uani 1 d . . .
N17 N 0.31268(13) -0.1672(2) 0.43439(13) 0.0277(7) Uani 1 d . . .
N18 N 0.50557(13) 0.1602(3) 0.41175(14) 0.0361(9) Uani 1 d . . .
C23 C 0.45778(16) 0.1974(3) 0.40653(18) 0.0386(11) Uani 1 d . . .
H23 H 0.4512 0.2582 0.4004 0.046 Uiso 1 calc . R .
C24 C 0.49789(16) 0.0733(3) 0.42096(19) 0.0396(11) Uani 1 d . . .
H24 H 0.5243 0.0308 0.4273 0.048 Uiso 1 calc . R .
C37 C 0.55547(16) 0.2067(3) 0.40999(17) 0.0375(11) Uani 1 d . . .
N20 N 0.33277(15) -0.3055(2) 0.41630(15) 0.0400(9) Uani 1 d . . .
C25 C 0.29584(18) -0.2507(3) 0.43413(17) 0.0372(10) Uani 1 d . . .
H25 H 0.2638 -0.2696 0.4445 0.045 Uiso 1 calc . R .
C1 C 0.37259(18) -0.2498(3) 0.4071(2) 0.0429(12) Uani 1 d . . .
H1 H 0.4037 -0.2685 0.3948 0.051 Uiso 1 calc . R .
O10 O 0.21464(11) -0.1090(2) 0.45785(12) 0.0395(8) Uani 1 d . . .
C41 C 0.13711(18) -0.1711(3) 0.4187(2) 0.0480(13) Uani 1 d . . .
O42 O 0.20178(16) -0.0918(4) 0.37777(16) 0.0837(15) Uani 1 d . . .
C2 C 0.18769(17) -0.1209(3) 0.4166(2) 0.0458(13) Uani 1 d . . .
C34 C 0.12610(17) -0.2206(3) 0.45858(18) 0.0427(12) Uani 1 d . . .
H34 H 0.1507 -0.2236 0.4854 0.051 Uiso 1 calc . R .
C3 C 0.07968(16) -0.2661(3) 0.46017(17) 0.0379(11) Uani 1 d . . .
H3 H 0.0721 -0.2979 0.4881 0.046 Uiso 1 calc . R .
C32 C 0.04490(16) -0.2640(3) 0.41994(19) 0.0394(11) Uani 1 d . . .
C4 C 0.3322(2) -0.4015(3) 0.4100(2) 0.0541(13) Uani 1 d . . U
C49 C 0.3212(2) -0.4565(3) 0.4476(3) 0.0645(16) Uani 1 d . . U
H49 H 0.3112 -0.4345 0.4774 0.077 Uiso 1 calc . R .
O12 O 0.46154(12) -0.1268(2) 0.39218(14) 0.0452(8) Uani 1 d . . .
O21 O 0.48238(15) -0.1320(3) 0.47174(16) 0.0661(11) Uani 1 d . . .
C29 C 0.53890(18) -0.2048(3) 0.41890(19) 0.0418(12) Uani 1 d . . .
C5 C 0.49099(18) -0.1512(3) 0.4291(2) 0.0455(13) Uani 1 d . . .
N21 N 0.34367(15) 0.0697(2) 0.33573(13) 0.0349(9) Uani 1 d . . .
N30 N 0.3496(2) 0.0234(3) 0.26074(14) 0.0551(12) Uani 1 d . . .
N32 N 0.36824(18) -0.0134(3) 0.33756(13) 0.0462(11) Uani 1 d . . .
C27 C 0.33383(19) 0.0899(4) 0.29001(15) 0.0424(12) Uani 1 d . . .
H27 H 0.3180 0.1432 0.2787 0.051 Uiso 1 calc . R .
C48 C 0.3707(3) -0.0390(4) 0.29269(19) 0.072(2) Uani 1 d . . .
H48 H 0.3850 -0.0934 0.2834 0.087 Uiso 1 calc . R .
C6 C 0.1165(2) 0.2616(4) 0.37184(18) 0.0536(15) Uani 1 d . . .
H6 H 0.1332 0.2508 0.3433 0.064 Uiso 1 calc . R .
N22 N -0.16985(15) 0.4744(3) 0.73701(12) 0.0411(10) Uani 1 d . . .
C7 C -0.1197(2) 0.4470(4) 0.66744(17) 0.0609(18) Uani 1 d . . .
H7 H -0.0940 0.4191 0.6880 0.073 Uiso 1 calc . R .
C36 C -0.16313(18) 0.4801(4) 0.68604(15) 0.0409(12) Uani 1 d . . .
C8 C -0.20140(19) 0.5238(4) 0.65530(16) 0.0565(16) Uani 1 d . . .
H8 H -0.2311 0.5477 0.6679 0.068 Uiso 1 calc . R .
O2 O 0.29643(13) -0.0437(2) 0.53005(11) 0.0468(9) Uani 1 d . . .
N4 N -0.00325(13) 0.6855(2) 0.41987(14) 0.0340(9) Uani 1 d . . .
O19 O 0.37621(14) 0.0167(3) 0.53199(11) 0.0564(10) Uani 1 d . . .
C9 C 0.3371(2) -0.0139(3) 0.55182(15) 0.0420(12) Uani 1 d . . .
C10 C 0.3403(2) -0.0166(4) 0.60688(17) 0.0509(14) Uani 1 d . . .
C40 C 0.3785(3) 0.0297(5) 0.63419(19) 0.083(2) Uani 1 d . . .
H40 H 0.4025 0.0637 0.6181 0.099 Uiso 1 calc . R .
C42 C 0.3052(3) -0.0647(5) 0.63148(19) 0.076(2) Uani 1 d . . .
H42 H 0.2790 -0.0966 0.6135 0.092 Uiso 1 calc . R .
C11 C 0.3072(3) -0.0676(5) 0.68218(19) 0.087(3) Uani 1 d . . .
H11 H 0.2827 -0.1004 0.6983 0.105 Uiso 1 calc . R .
C12 C 0.62892(17) -0.2924(3) 0.4007(2) 0.0453(13) Uani 1 d . . .
C13 C 0.5782(2) -0.2137(4) 0.4555(2) 0.0556(14) Uani 1 d . . .
H13 H 0.5741 -0.1902 0.4865 0.067 Uiso 1 calc . R .
C35 C 0.6238(2) -0.2575(4) 0.4461(2) 0.0565(14) Uani 1 d . . .
H35 H 0.6509 -0.2631 0.4706 0.068 Uiso 1 calc . R .
C14 C 0.5446(2) -0.2395(4) 0.3734(2) 0.0642(16) Uani 1 d . . .
H14 H 0.5178 -0.2324 0.3488 0.077 Uiso 1 calc . R .
C45 C 0.5906(2) -0.2861(5) 0.3632(2) 0.0710(19) Uani 1 d . . .
H45 H 0.5946 -0.3112 0.3325 0.085 Uiso 1 calc . R .
C39 C 0.0559(2) -0.2197(5) 0.3780(2) 0.080(2) Uani 1 d . . .
H39 H 0.0328 -0.2224 0.3500 0.096 Uiso 1 calc . R .
C46 C 0.1018(2) -0.1712(5) 0.3781(3) 0.094(3) Uani 1 d . . .
H46 H 0.1090 -0.1381 0.3505 0.113 Uiso 1 calc . R .
C15 C 0.64881(16) 0.2966(3) 0.40729(17) 0.0352(10) Uani 1 d . . .
C16 C 0.5888(2) 0.2092(5) 0.4499(2) 0.083(3) Uani 1 d . . .
H16 H 0.5803 0.1813 0.4787 0.100 Uiso 1 calc . R .
C17 C 0.6357(2) 0.2534(5) 0.4479(2) 0.082(2) Uani 1 d . . .
H17 H 0.6593 0.2534 0.4755 0.098 Uiso 1 calc . R .
C19 C 0.6152(2) 0.2904(5) 0.3661(2) 0.087(3) Uani 1 d . . .
H19 H 0.6243 0.3163 0.3369 0.104 Uiso 1 calc . R .
C1A C 0.5677(2) 0.2457(6) 0.3677(2) 0.092(3) Uani 1 d . . .
H1A H 0.5445 0.2427 0.3398 0.110 Uiso 1 calc . R .
C18 C 0.3464(3) -0.0205(4) 0.70806(18) 0.0594(16) Uani 1 d . . .
C1B C 0.3827(3) 0.0275(5) 0.68426(19) 0.086(3) Uani 1 d . . .
H1B H 0.4097 0.0580 0.7020 0.103 Uiso 1 calc . R .
N5 N 0.67712(13) -0.3384(3) 0.39233(16) 0.0420(10) Uani 1 d . . .
O3 O 0.72278(15) 0.3659(3) 0.44839(13) 0.0777(15) Uani 1 d . . .
C1C C 0.69926(17) 0.3494(3) 0.40937(18) 0.0378(11) Uani 1 d . . .
O5 O 0.34415(15) 0.2675(3) 0.4134(2) 0.0965(19) Uani 1 d . . .
C1D C 0.3442(3) 0.3170(5) 0.3819(3) 0.085(2) Uani 1 d . D .
O47 O 0.3491(6) 0.2903(4) 0.3386(3) 0.256(7) Uani 1 d . . .
C22 C -0.1545(2) 0.4077(3) 0.76834(15) 0.0431(12) Uani 1 d . . .
H22 H -0.1374 0.3557 0.7592 0.052 Uiso 1 calc . R .
C1E C -0.1934(2) 0.5344(3) 0.76581(16) 0.0473(13) Uani 1 d . . .
H1E H -0.2086 0.5882 0.7546 0.057 Uiso 1 calc . R .
N15 N -0.14957(13) 0.1997(2) 0.39133(13) 0.0297(8) Uani 1 d . . .
C1F C -0.11264(16) 0.2538(3) 0.41251(17) 0.0327(10) Uani 1 d . . .
H1F H -0.0801 0.2340 0.4258 0.039 Uiso 1 calc . R .
C21 C -0.18913(17) 0.2552(3) 0.37650(17) 0.0347(10) Uani 1 d . . .
H21 H -0.2205 0.2369 0.3601 0.042 Uiso 1 calc . R .
C1H C -0.1625(4) -0.0804(6) 0.3990(3) 0.0438(18) Uani 0.626(6) d 1 D U
C1I C -0.1731(5) 0.0658(6) 0.4296(3) 0.063(2) Uani 0.626(6) d 1 D U
H1I H -0.1828 0.1034 0.4546 0.076 Uiso 0.626(6) calc 1 R .
C30 C -0.1424(5) -0.0448(5) 0.3595(3) 0.0600(19) Uani 0.626(6) d 1 D U
H30 H -0.1306 -0.0830 0.3357 0.072 Uiso 0.626(6) calc 1 R .
C1J C -0.1387(5) 0.0487(5) 0.3532(4) 0.065(2) Uani 0.626(6) d 1 D U
H1J H -0.1285 0.0725 0.3239 0.078 Uiso 0.626(6) calc 1 R .
N14 N -0.16646(15) 0.4244(2) 0.81268(12) 0.0343(8) Uani 1 d . . .
N9 N -0.19195(15) 0.5067(2) 0.81095(12) 0.0359(9) Uani 1 d . . .
C1K C -0.1821(4) -0.0256(5) 0.4334(3) 0.0589(19) Uani 0.626(6) d 1 D U
H1K H -0.2007 -0.0489 0.4584 0.071 Uiso 0.626(6) calc 1 R .
O16 O -0.1803(2) 0.7885(3) 0.44207(18) 0.0480(16) Uani 0.626(6) d 1 . U
O1L O -0.1584(2) 0.7684(6) 0.3655(2) 0.0301(14) Uani 0.626(6) d 1 . U
C1M C 0.3260(2) -0.5527(4) 0.4379(3) 0.0729(18) Uani 1 d . . U
H1M H 0.3194 -0.5945 0.4620 0.088 Uiso 1 calc . R .
C1N C 0.3462(3) -0.4351(4) 0.3653(3) 0.0793(18) Uani 1 d . . U
H1N H 0.3540 -0.3952 0.3406 0.095 Uiso 1 calc . R .
C1O C 0.3404(3) -0.5815(4) 0.3925(3) 0.0788(19) Uani 1 d . D U
C1P C 0.3485(3) -0.5239(5) 0.3572(3) 0.093(2) Uani 1 d . . U
H1P H 0.3559 -0.5451 0.3265 0.112 Uiso 1 calc . R .
C0AB C -0.1666(3) 0.8178(6) 0.4024(3) 0.0296(15) Uani 0.626(6) d 1 . U
O0BA O -0.1651(4) 0.7697(11) 0.3899(5) 0.035(2) Uani 0.374(6) d 2 . U
C1AA C -0.1492(6) 0.8185(11) 0.3591(6) 0.040(3) Uani 0.374(6) d 2 . U
O50 O -0.1274(6) 0.7907(7) 0.3244(5) 0.084(4) Uani 0.374(6) d 2 . U
C0AA C -0.1497(5) -0.0818(3) 0.3758(5) 0.047(4) Uani 0.374(6) d 2 . U
C165 C -0.1172(4) -0.0268(5) 0.3503(4) 0.060(3) Uani 0.374(6) d 2 G U
H165 H -0.0952 -0.0521 0.3284 0.072 Uiso 0.374(6) calc 2 R .
C169 C -0.1174(3) 0.0660(5) 0.3575(3) 0.054(2) Uani 0.374(6) d 2 G U
H169 H -0.0956 0.1028 0.3404 0.065 Uiso 0.374(6) calc 2 R .
C1G C -0.15020(17) 0.1038(2) 0.39019(16) 0.0399(10) Uani 1 d . DG U
C108 C -0.1827(3) 0.0489(5) 0.4157(3) 0.057(2) Uani 0.374(6) d 2 G U
H108 H -0.2047 0.0742 0.4377 0.069 Uiso 0.374(6) calc 2 R .
C1L C -0.1825(5) -0.0439(4) 0.4086(5) 0.060(2) Uani 0.374(6) d 2 G U
H1L H -0.2042 -0.0807 0.4257 0.072 Uiso 0.374(6) calc 2 R .
O7 O 0.71515(11) 0.3748(2) 0.36820(12) 0.0366(7) Uani 1 d . . .
C1Q C -0.27460(16) 0.7016(3) 0.3920(2) 0.0430(12) Uani 1 d . . .
C1R C 0.68544(17) -0.4282(3) 0.3882(2) 0.0467(13) Uani 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 0.0030 0.0020 '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 0.3200 1.2650 '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
Cu5 Cu1 Cu6 61.381(13) . .
N10 Cu1 Cu5 118.60(9) . .
N10 Cu1 Cu6 59.13(9) . .
N10 Cu1 O6 89.22(11) . .
N10 Cu1 N7 172.12(15) . .
N10 Cu1 N21 98.57(15) . .
O6 Cu1 Cu5 35.33(7) . .
O6 Cu1 Cu6 30.40(6) . .
O6 Cu1 N21 88.75(12) . .
N7 Cu1 Cu5 61.40(9) . .
N7 Cu1 Cu6 118.14(9) . .
N7 Cu1 O6 87.74(11) . .
N7 Cu1 N21 88.64(14) . .
N21 Cu1 Cu5 66.74(9) . .
N21 Cu1 Cu6 89.37(10) . .
O5 Cu1 Cu5 150.29(12) . .
O5 Cu1 Cu6 139.46(15) . .
O5 Cu1 N10 89.27(15) . .
O5 Cu1 O6 148.7(2) . .
O5 Cu1 N7 89.54(15) . .
O5 Cu1 N21 122.4(2) . .
Cu3 Cu2 Cu4 61.753(12) . .
O1 Cu2 Cu3 35.50(7) . .
O1 Cu2 Cu4 30.15(6) . .
O1 Cu2 O3 111.14(10) . 1_455
O1 Cu2 C1C 137.34(13) . 1_455
O1 Cu2 N9 87.25(11) . 4_565
N11 Cu2 Cu3 117.75(9) . .
N11 Cu2 Cu4 59.31(9) . .
N11 Cu2 O1 89.43(11) . .
N11 Cu2 N1 173.72(15) . .
N11 Cu2 O3 84.62(15) . 1_455
N11 Cu2 C1C 88.19(14) . 1_455
N11 Cu2 N9 95.23(15) . 4_565
N1 Cu2 Cu3 61.84(9) . .
N1 Cu2 Cu4 117.75(10) . .
N1 Cu2 O1 87.65(12) . .
N1 Cu2 O3 91.25(15) . 1_455
N1 Cu2 C1C 90.19(14) . 1_455
N1 Cu2 N9 90.18(15) . 4_565
O3 Cu2 Cu3 130.63(10) 1_455 .
O3 Cu2 Cu4 106.41(9) 1_455 .
C1C Cu2 Cu3 147.60(11) 1_455 .
C1C Cu2 Cu4 129.09(10) 1_455 .
C1C Cu2 O3 26.29(13) 1_455 1_455
N9 Cu2 Cu3 65.38(9) 4_565 .
N9 Cu2 Cu4 89.06(10) 4_565 .
N9 Cu2 O3 161.60(12) 4_565 1_455
N9 Cu2 C1C 135.38(14) 4_565 1_455
O7 Cu2 Cu3 150.45(9) 1_455 .
O7 Cu2 Cu4 147.55(9) 1_455 .
O7 Cu2 O1 164.79(12) 1_455 .
O7 Cu2 N11 91.00(13) 1_455 .
O7 Cu2 N1 90.36(13) 1_455 .
O7 Cu2 O3 53.80(12) 1_455 1_455
O7 Cu2 C1C 27.53(14) 1_455 1_455
O7 Cu2 N9 107.85(13) 1_455 4_565
Cu2 Cu3 Cu4 61.887(12) . .
O1 Cu3 Cu2 35.82(6) . .
O1 Cu3 Cu4 30.02(6) . .
O1 Cu3 N8 87.54(11) . .
O1 Cu3 N14 87.82(11) . 4_565
O1 Cu3 C0AB 147.59(19) . .
N8 Cu3 Cu2 61.39(9) . .
N8 Cu3 Cu4 117.53(10) . .
N8 Cu3 N14 90.10(14) . 4_565
N8 Cu3 C0AB 87.08(19) . .
N16 Cu3 Cu2 119.50(9) . .
N16 Cu3 Cu4 58.70(9) . .
N16 Cu3 O1 88.18(11) . .
N16 Cu3 N8 166.39(15) . .
N16 Cu3 N14 102.64(14) . 4_565
N16 Cu3 C0AB 89.62(18) . .
N14 Cu3 Cu2 65.81(9) 4_565 .
N14 Cu3 Cu4 89.33(10) 4_565 .
N14 Cu3 C0AB 124.1(2) 4_565 .
O1L Cu3 Cu2 148.80(18) . .
O1L Cu3 Cu4 147.77(18) . .
O1L Cu3 O1 174.3(2) . .
O1L Cu3 N8 94.0(2) . .
O1L Cu3 N16 89.1(2) . .
O1L Cu3 N14 97.7(2) . 4_565
O1L Cu3 C0AB 27.3(3) . .
C0AB Cu3 Cu2 147.90(17) . .
C0AB Cu3 Cu4 139.68(17) . .
O0BA Cu3 Cu2 148.9(3) . .
O0BA Cu3 Cu4 144.3(3) . .
O0BA Cu3 O1 154.4(4) . .
O0BA Cu3 N8 87.5(3) . .
O0BA Cu3 N16 90.8(3) . .
O0BA Cu3 N14 117.3(4) . 4_565
O0BA Cu3 O1L 20.6(3) . .
O0BA Cu3 C0AB 6.9(4) . .
Cu3 Cu4 Cu2 56.360(12) . .
O4 Cu4 Cu2 147.47(8) . .
O4 Cu4 Cu3 149.26(8) . .
O4 Cu4 O15 90.81(10) . .
O4 Cu4 C43 26.88(11) . .
O4 Cu4 O1 176.73(10) . .
O4 Cu4 N6 92.65(11) . .
O4 Cu4 N12 89.33(12) . .
O15 Cu4 Cu2 102.91(7) . .
O15 Cu4 Cu3 102.08(7) . .
O15 Cu4 C43 117.48(11) . .
C43 Cu4 Cu2 132.26(9) . .
C43 Cu4 Cu3 129.96(9) . .
O1 Cu4 Cu2 30.57(6) . .
O1 Cu4 Cu3 30.18(6) . .
O1 Cu4 O15 92.37(10) . .
O1 Cu4 C43 150.03(11) . .
O1 Cu4 N6 87.77(10) . .
O1 Cu4 N12 89.06(11) . .
N6 Cu4 Cu2 114.70(8) . .
N6 Cu4 Cu3 58.67(8) . .
N6 Cu4 O15 95.75(12) . .
N6 Cu4 C43 86.68(12) . .
N6 Cu4 N12 157.77(13) . .
N12 Cu4 Cu2 58.64(9) . .
N12 Cu4 Cu3 112.94(9) . .
N12 Cu4 O15 106.36(13) . .
N12 Cu4 C43 85.13(13) . .
Cu1 Cu5 Cu6 62.193(13) . .
O6 Cu5 Cu1 36.64(7) . .
O6 Cu5 Cu6 30.14(7) . .
O6 Cu5 N2 89.84(11) . .
O6 Cu5 N3 87.84(12) . .
O6 Cu5 C5 148.29(15) . .
O6 Cu5 N32 86.81(12) . .
N2 Cu5 Cu1 119.16(10) . .
N2 Cu5 Cu6 59.87(9) . .
N2 Cu5 N3 170.40(16) . .
N2 Cu5 C5 89.24(14) . .
N2 Cu5 N32 96.58(16) . .
N3 Cu5 Cu1 62.76(9) . .
N3 Cu5 Cu6 117.91(10) . .
N3 Cu5 C5 87.84(14) . .
N3 Cu5 N32 92.59(16) . .
O12 Cu5 Cu1 146.99(10) . .
O12 Cu5 Cu6 149.01(10) . .
O12 Cu5 O6 174.62(13) . .
O12 Cu5 N2 89.19(13) . .
O12 Cu5 N3 92.24(14) . .
O12 Cu5 C5 26.40(16) . .
O12 Cu5 N32 98.55(15) . .
C5 Cu5 Cu1 150.41(11) . .
C5 Cu5 Cu6 138.96(11) . .
N32 Cu5 Cu1 63.94(9) . .
N32 Cu5 Cu6 87.69(11) . .
N32 Cu5 C5 124.76(16) . .
Cu5 Cu6 Cu1 56.426(12) . .
N19 Cu6 Cu1 58.39(9) . .
N19 Cu6 Cu5 114.33(10) . .
N19 Cu6 N17 155.88(15) . .
N19 Cu6 O2 102.91(15) . .
O6 Cu6 Cu1 31.39(7) . .
O6 Cu6 Cu5 30.06(7) . .
O6 Cu6 N19 88.74(12) . .
O6 Cu6 N17 89.13(11) . .
O6 Cu6 O2 92.79(11) . .
N17 Cu6 Cu1 113.41(9) . .
N17 Cu6 Cu5 59.29(9) . .
N17 Cu6 O2 101.19(14) . .
O10 Cu6 Cu1 147.65(10) . .
O10 Cu6 Cu5 146.83(10) . .
O10 Cu6 N19 91.80(13) . .
O10 Cu6 O6 175.17(12) . .
O10 Cu6 N17 88.42(13) . .
O10 Cu6 O2 91.77(13) . .
O2 Cu6 Cu1 106.07(9) . .
O2 Cu6 Cu5 101.22(9) . .
C43 O4 Cu4 109.9(2) . .
N19 N10 Cu1 120.0(2) . .
C66 N10 Cu1 130.8(3) . .
C66 N10 N19 108.6(3) . .
C33 O15 Cu4 123.2(2) . .
N10 N19 Cu6 120.3(2) . .
C113 N19 Cu6 132.1(3) . .
C113 N19 N10 106.4(3) . .
C66 N26 C47 128.2(4) . .
C113 N26 C47 126.7(4) . .
C113 N26 C66 105.0(3) . .
O15 C33 O22 124.3(4) . .
O15 C33 C44 118.8(4) . .
O22 C33 C44 116.8(3) . .
O4 C43 Cu4 43.25(16) . .
O4 C43 C53 117.0(3) . .
C53 C43 Cu4 159.9(3) . .
O59 C43 Cu4 80.1(2) . .
O59 C43 O4 123.2(4) . .
O59 C43 C53 119.8(4) . .
C118 C44 C33 121.4(4) . .
C118 C44 C139 118.4(4) . .
C139 C44 C33 120.2(4) . .
C89 C47 N26 118.9(4) . .
C6 C47 N26 119.3(4) . .
C6 C47 C89 121.8(4) . .
C83 C53 C43 121.7(4) . .
C90 C53 C43 119.4(4) . .
C90 C53 C83 118.9(4) . .
N10 C66 N26 109.7(4) . .
C53 C83 C89 120.8(4) . .
C47 C89 C83 118.7(4) . .
C53 C90 C6 121.2(4) . .
N19 C113 N26 110.4(4) . .
C44 C118 C7 121.3(5) . .
C44 C139 C8 121.4(4) . .
Cu3 O1 Cu2 108.68(10) . .
Cu4 O1 Cu2 119.27(11) . .
Cu4 O1 Cu3 119.80(11) . .
N16 N6 Cu4 119.7(2) . .
C26 N6 Cu4 132.3(3) . .
C26 N6 N16 107.2(3) . .
N1 N8 Cu3 118.1(2) . .
C1Q N8 Cu3 133.6(3) . .
C1Q N8 N1 108.2(3) . .
N12 N11 Cu2 121.8(2) . .
C21 N11 Cu2 130.1(3) . .
C21 N11 N12 107.8(3) . .
N11 N12 Cu4 119.8(2) . .
C1F N12 Cu4 134.6(3) . .
C1F N12 N11 105.5(3) . .
N6 N16 Cu3 121.9(2) . .
C38 N16 Cu3 130.4(3) . .
C38 N16 N6 107.5(3) . .
N8 N1 Cu2 118.7(2) . .
C1R N1 Cu2 132.8(3) 1_465 .
C1R N1 N8 108.5(3) 1_465 .
N6 C26 N4 110.4(3) . .
N16 C38 N4 109.8(4) . .
Cu5 O6 Cu1 108.03(11) . .
Cu5 O6 Cu6 119.80(12) . .
Cu6 O6 Cu1 118.21(11) . .
N3 N7 Cu1 118.7(2) . .
C23 N7 Cu1 134.6(3) . .
C23 N7 N3 106.6(3) . .
N17 N2 Cu5 121.9(2) . .
C1 N2 Cu5 131.1(3) . .
C1 N2 N17 107.0(3) . .
N7 N3 Cu5 116.1(2) . .
C24 N3 Cu5 134.9(3) . .
C24 N3 N7 107.4(3) . .
N2 N17 Cu6 118.9(2) . .
C25 N17 Cu6 133.4(3) . .
C25 N17 N2 107.7(3) . .
C23 N18 C37 126.8(4) . .
C24 N18 C23 105.8(3) . .
C24 N18 C37 127.4(4) . .
N7 C23 N18 110.4(4) . .
N3 C24 N18 109.7(4) . .
C16 C37 N18 119.7(4) . .
C16 C37 C1A 120.8(4) . .
C1A C37 N18 119.5(4) . .
C25 N20 C4 129.3(4) . .
C1 N20 C25 104.8(3) . .
C1 N20 C4 125.8(4) . .
N17 C25 N20 109.1(4) . .
N2 C1 N20 111.2(4) . .
C2 O10 Cu6 113.6(3) . .
C34 C41 C2 122.1(4) . .
C34 C41 C46 118.7(4) . .
C46 C41 C2 119.1(5) . .
O10 C2 C41 116.2(5) . .
O42 C2 O10 122.4(4) . .
O42 C2 C41 121.4(5) . .
C41 C34 C3 121.6(4) . .
C32 C3 C34 118.6(4) . .
C3 C32 N4 119.7(4) . 1_545
C3 C32 C39 121.6(4) . .
C39 C32 N4 118.5(4) . 1_545
C49 C4 N20 120.5(5) . .
C49 C4 C1N 122.1(5) . .
C1N C4 N20 117.3(5) . .
C4 C49 C1M 115.1(6) . .
C5 O12 Cu5 110.5(3) . .
C13 C29 C5 118.6(5) . .
C14 C29 C5 120.9(5) . .
C14 C29 C13 120.4(4) . .
O12 C5 Cu5 43.1(2) . .
O12 C5 C29 116.6(5) . .
O21 C5 Cu5 80.1(3) . .
O21 C5 O12 123.2(4) . .
O21 C5 C29 120.2(5) . .
C29 C5 Cu5 159.7(4) . .
N32 N21 Cu1 114.2(3) . .
C27 N21 Cu1 137.7(3) . .
C27 N21 N32 107.3(4) . .
C27 N30 C48 103.9(4) . .
C27 N30 C18 128.2(4) . 4
C48 N30 C18 127.9(4) . 4
N21 N32 Cu5 115.1(3) . .
C48 N32 Cu5 137.5(4) . .
C48 N32 N21 106.4(4) . .
N21 C27 N30 111.0(4) . .
N32 C48 N30 111.4(4) . .
C47 C6 C90 118.6(4) . .
C22 N22 C36 128.0(4) . .
C22 N22 C1E 103.5(3) . .
C1E N22 C36 128.5(4) . .
C36 C7 C118 120.0(4) . .
C7 C36 N22 120.8(4) . .
C7 C36 C8 120.1(4) . .
C8 C36 N22 119.0(4) . .
C139 C8 C36 118.7(4) . .
C9 O2 Cu6 125.4(3) . .
C26 N4 C32 127.7(3) . 1_565
C38 N4 C26 105.1(3) . .
C38 N4 C32 127.2(4) . 1_565
O2 C9 O19 126.1(4) . .
O2 C9 C10 116.8(4) . .
O19 C9 C10 117.1(4) . .
C40 C10 C9 121.0(5) . .
C42 C10 C9 121.3(5) . .
C42 C10 C40 117.7(5) . .
C1B C40 C10 122.2(5) . .
C10 C42 C11 122.2(5) . .
C18 C11 C42 118.0(5) . .
C35 C12 C45 123.0(4) . .
C35 C12 N5 117.8(4) . .
C45 C12 N5 119.2(5) . .
C29 C13 C35 119.8(5) . .
C12 C35 C13 119.3(5) . .
C29 C14 C45 120.9(5) . .
C12 C45 C14 116.6(5) . .
C32 C39 C46 118.5(5) . .
C39 C46 C41 120.7(6) . .
C17 C15 C19 117.8(4) . .
C17 C15 C1C 118.8(4) . .
C19 C15 C1C 123.4(4) . .
C37 C16 C17 119.3(5) . .
C15 C17 C16 122.2(5) . .
C15 C19 C1A 120.3(5) . .
C37 C1A C19 119.4(5) . .
C11 C18 N30 118.9(5) . 4_556
C1B C18 N30 120.1(5) . 4_556
C1B C18 C11 120.9(5) . .
C40 C1B C18 118.9(6) . .
C1Q N5 C12 125.3(4) 1_645 .
C1R N5 C12 128.3(4) . .
C1R N5 C1Q 106.1(3) . 1_645
C1C O3 Cu2 76.1(3) . 1_655
C15 C1C Cu2 161.8(3) . 1_655
O3 C1C Cu2 77.6(3) . 1_655
O3 C1C C15 120.4(4) . .
O3 C1C O7 123.0(4) . .
O7 C1C Cu2 45.44(19) . 1_655
O7 C1C C15 116.6(4) . .
C1D O5 Cu1 125.3(6) . .
O5 C1D O47 121.0(7) . .
O5 C1D C1O 119.2(8) . 1_565
O47 C1D C1O 119.8(8) . 1_565
N14 C22 N22 112.0(4) . .
N9 C1E N22 111.2(4) . .
C1F N15 C21 104.8(3) . .
C1F N15 C1G 128.0(4) . .
C21 N15 C1G 126.7(3) . .
N12 C1F N15 111.6(4) . .
N11 C21 N15 110.3(4) . .
C30 C1H C1K 120.1(8) . .
C30 C1H C0AB 118.4(7) . 1_545
C1K C1H C0AB 121.3(7) . 1_545
C1K C1I C1G 122.8(8) . .
C1H C30 C1J 121.6(8) . .
C1G C1J C30 119.2(8) . .
C22 N14 Cu3 139.7(3) . 4_566
C22 N14 N9 106.3(3) . .
N9 N14 Cu3 113.9(2) . 4_566
C1E N9 Cu2 138.2(3) . 4_566
C1E N9 N14 106.9(3) . .
N14 N9 Cu2 114.9(2) . 4_566
C1H C1K C1I 117.5(8) . .
C0AB O1L Cu3 107.1(6) . .
C1O C1M C49 119.8(6) . .
C1P C1N C4 121.0(8) . .
C1M C1O C1D 119.7(7) . 1_545
C1P C1O C1D 118.7(8) . 1_545
C1P C1O C1M 121.4(6) . .
C1O C1P C1N 120.4(8) . .
C1H C0AB Cu3 165.5(6) 1_565 .
O16 C0AB Cu3 79.0(5) . .
O16 C0AB C1H 115.3(7) . 1_565
O16 C0AB O1L 124.2(8) . .
O1L C0AB Cu3 45.6(5) . .
O1L C0AB C1H 120.4(7) . 1_565
C1AA O0BA Cu3 123.7(12) . .
O0BA C1AA O50 123.0(17) . .
O0BA C1AA C0AA 110.9(13) . 1_565
O50 C1AA C0AA 124.9(15) . 1_565
C165 C0AA C1AA 113.2(10) . 1_545
C165 C0AA C1L 120.0 . .
C1L C0AA C1AA 126.4(9) . 1_545
C169 C165 C0AA 120.0 . .
C165 C169 C1G 120.0 . .
C1I C1G N15 113.3(5) . .
C1I C1G C169 130.3(6) . .
C1I C1G C108 20.9(6) . .
C1J C1G N15 128.3(5) . .
C1J C1G C1I 117.6(6) . .
C1J C1G C169 25.5(5) . .
C1J C1G C108 101.1(4) . .
C169 C1G N15 114.3(4) . .
C108 C1G N15 125.5(4) . .
C108 C1G C169 120.0 . .
C1G C108 C1L 120.0 . .
C108 C1L C0AA 120.0 . .
C1C O7 Cu2 107.0(3) . 1_655
N8 C1Q N5 108.8(4) . 1_465
N1 C1R N5 108.4(4) 1_645 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu5 3.2402(6) .
Cu1 Cu6 3.4399(6) .
Cu1 N10 2.005(3) .
Cu1 O6 2.033(2) .
Cu1 N7 2.015(3) .
Cu1 N21 2.189(3) .
Cu1 O5 1.940(4) .
Cu2 Cu3 3.2517(6) .
Cu2 Cu4 3.4450(6) .
Cu2 O1 2.009(2) .
Cu2 N11 1.976(3) .
Cu2 N1 1.983(3) .
Cu2 O3 2.666(4) 1_455
Cu2 C1C 2.649(4) 1_455
Cu2 N9 2.261(3) 4_565
Cu2 O7 1.974(3) 1_455
Cu3 Cu4 3.4406(6) .
Cu3 O1 1.993(2) .
Cu3 N8 2.005(3) .
Cu3 N16 1.992(3) .
Cu3 N14 2.261(3) 4_565
Cu3 O1L 1.986(8) .
Cu3 C0AB 2.656(9) .
Cu3 O0BA 1.911(16) .
Cu4 O4 1.952(2) .
Cu4 O15 2.243(3) .
Cu4 C43 2.679(4) .
Cu4 O1 1.984(2) .
Cu4 N6 2.024(3) .
Cu4 N12 2.028(3) .
Cu5 Cu6 3.4138(6) .
Cu5 O6 1.971(2) .
Cu5 N2 1.985(3) .
Cu5 N3 2.007(3) .
Cu5 O12 1.946(3) .
Cu5 C5 2.667(5) .
Cu5 N32 2.263(4) .
Cu6 N19 2.027(3) .
Cu6 O6 1.975(2) .
Cu6 N17 2.048(3) .
Cu6 O10 1.929(3) .
Cu6 O2 2.148(3) .
O4 C43 1.288(5) .
N10 N19 1.368(5) .
N10 C66 1.288(5) .
O15 C33 1.251(5) .
N19 C113 1.307(5) .
O22 C33 1.268(5) .
N26 C47 1.448(5) .
N26 C66 1.358(5) .
N26 C113 1.350(6) .
C33 C44 1.516(5) .
C43 C53 1.520(5) .
C43 O59 1.215(5) .
C44 C118 1.368(6) .
C44 C139 1.375(6) .
C47 C89 1.363(6) .
C47 C6 1.359(6) .
C53 C83 1.368(6) .
C53 C90 1.365(6) .
C83 C89 1.386(6) .
C90 C6 1.383(6) .
C118 C7 1.385(7) .
C139 C8 1.381(6) .
N6 N16 1.362(4) .
N6 C26 1.292(5) .
N8 N1 1.356(4) .
N8 C1Q 1.300(5) .
N11 N12 1.385(4) .
N11 C21 1.288(5) .
N12 C1F 1.296(5) .
N16 C38 1.307(5) .
N1 C1R 1.317(5) 1_465
C26 N4 1.352(5) .
C38 N4 1.340(5) .
N7 N3 1.367(5) .
N7 C23 1.299(5) .
N2 N17 1.373(4) .
N2 C1 1.289(5) .
N3 C24 1.309(5) .
N17 C25 1.312(5) .
N18 C23 1.340(5) .
N18 C24 1.332(6) .
N18 C37 1.455(5) .
C37 C16 1.332(7) .
C37 C1A 1.349(7) .
N20 C25 1.363(6) .
N20 C1 1.349(6) .
N20 C4 1.435(6) .
O10 C2 1.288(6) .
C41 C2 1.499(6) .
C41 C34 1.359(7) .
C41 C46 1.378(8) .
O42 C2 1.224(6) .
C34 C3 1.371(6) .
C3 C32 1.362(6) .
C32 N4 1.442(5) 1_545
C32 C39 1.367(7) .
C4 C49 1.357(8) .
C4 C1N 1.391(9) .
C49 C1M 1.457(8) .
O12 C5 1.266(6) .
O21 C5 1.234(6) .
C29 C5 1.506(6) .
C29 C13 1.369(7) .
C29 C14 1.362(8) .
N21 N32 1.382(5) .
N21 C27 1.291(6) .
N30 C27 1.350(6) .
N30 C48 1.356(7) .
N30 C18 1.435(6) 4
N32 C48 1.289(6) .
N22 C36 1.418(5) .
N22 C22 1.348(6) .
N22 C1E 1.358(6) .
C7 C36 1.350(7) .
C36 C8 1.400(6) .
O2 C9 1.241(6) .
N4 C32 1.442(5) 1_565
O19 C9 1.258(6) .
C9 C10 1.500(6) .
C10 C40 1.370(7) .
C10 C42 1.364(7) .
C40 C1B 1.364(7) .
C42 C11 1.382(7) .
C11 C18 1.374(8) .
C12 C35 1.360(8) .
C12 C45 1.367(7) .
C12 N5 1.443(5) .
C13 C35 1.378(7) .
C14 C45 1.412(7) .
C39 C46 1.378(7) .
C15 C17 1.344(7) .
C15 C19 1.366(7) .
C15 C1C 1.507(6) .
C16 C17 1.374(7) .
C19 C1A 1.390(7) .
C18 N30 1.435(6) 4_556
C18 C1B 1.372(8) .
N5 C1Q 1.372(5) 1_645
N5 C1R 1.353(6) .
O3 Cu2 2.666(4) 1_655
O3 C1C 1.209(6) .
C1C Cu2 2.649(4) 1_655
C1C O7 1.281(6) .
O5 C1D 1.132(9) .
C1D O47 1.263(10) .
C1D C1O 1.537(7) 1_565
C22 N14 1.295(5) .
C1E N9 1.297(6) .
N15 C1F 1.337(5) .
N15 C21 1.343(5) .
N15 C1G 1.422(5) .
C1H C30 1.338(8) .
C1H C1K 1.366(8) .
C1H C0AB 1.516(12) 1_545
C1I C1K 1.379(8) .
C1I C1G 1.385(8) .
C30 C1J 1.401(8) .
C1J C1G 1.348(8) .
N14 Cu3 2.261(3) 4_566
N14 N9 1.384(5) .
N9 Cu2 2.261(3) 4_566
O16 C0AB 1.242(9) .
O1L C0AB 1.274(13) .
C1M C1O 1.386(10) .
C1N C1P 1.337(8) .
C1O C1D 1.537(7) 1_545
C1O C1P 1.316(11) .
C0AB C1H 1.516(12) 1_565
O0BA C1AA 1.20(2) .
C1AA O50 1.209(17) .
C1AA C0AA 1.548(16) 1_565
C0AA C1AA 1.548(16) 1_545
C0AA C165 1.3900 .
C0AA C1L 1.3900 .
C165 C169 1.3900 .
C169 C1G 1.3900 .
C1G C108 1.3900 .
C108 C1L 1.3900 .
O7 Cu2 1.974(3) 1_655
C1Q N5 1.372(5) 1_465
C1R N1 1.316(5) 1_645
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 -0.004 -0.012 -0.003 3706 987 ' '
2 0.748 0.299 0.002 12 9 ' '
3 0.252 0.299 0.498 12 8 ' '
4 0.252 0.701 -0.002 12 8 ' '
5 0.748 0.701 0.502 12 9 ' '
