#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:50:32 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179599 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/63/4506322.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_4506322
loop_
_publ_author_name
'Lin, Lang'
'Yu, Rongmin'
'Yang, Wenbin'
'Wu, Xiao-Yuan'
'Lu, Can-Zhong'
_publ_section_title
;
 A Series of Chiral Metal--Organic Frameworks Based on Oxalyl
 Retro-Peptides: Synthesis, Characterization, Dichroism Spectra, and Gas
 Adsorption
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3304
_journal_paper_doi               10.1021/cg300440t
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration ad
_chemical_formula_sum            'C72 H102 Cu6 N18 O20'
_chemical_formula_weight         1920.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.640(2)
_cell_angle_beta                 103.935(3)
_cell_angle_gamma                106.606(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7711(14)
_cell_length_b                   14.229(2)
_cell_length_c                   16.003(2)
_cell_measurement_reflns_used    5376
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4856
_cell_measurement_theta_min      2.3694
_cell_volume                     2499.8(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28996
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  0.9741
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.029
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         20861
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0833
_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)+(0.1811P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2676
_reflns_number_gt                14049
_reflns_number_total             20861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300440t_si_002.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        2499.8(5)
_cod_database_code               4506322
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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 0.46713(8) 0.86708(8) 0.73467(7) 0.0501(3) Uani 1 1 d . . .
Cu2 Cu 0.27382(9) 1.04322(10) 0.94765(9) 0.0608(3) Uani 1 1 d . . .
Cu3 Cu 0.41467(9) 1.22663(9) 0.73417(8) 0.0552(3) Uani 1 1 d . . .
Cu4 Cu 0.30896(9) 1.03803(10) 0.50928(8) 0.0582(3) Uani 1 1 d . . .
Cu5 Cu 0.51699(8) 0.89067(9) 1.15658(7) 0.0527(3) Uani 1 1 d . . .
Cu6 Cu 0.21119(9) 0.60505(8) 0.85637(8) 0.0525(3) Uani 1 1 d . . .
O1 O 0.5889(8) 1.1884(9) 0.4644(7) 0.100(3) Uani 1 1 d . . .
O2 O 0.4078(6) 1.1233(7) 0.4614(5) 0.0684(19) Uani 1 1 d . . .
O3 O 0.2486(6) 0.9622(7) 0.5877(5) 0.0668(19) Uani 1 1 d . . .
O4 O 0.5296(5) 0.9583(6) 0.6691(5) 0.0616(17) Uani 1 1 d . . .
O5 O 0.3783(5) 0.8045(5) 0.8036(4) 0.0516(14) Uani 1 1 d . . .
O6 O 0.2024(5) 0.7479(6) 0.8112(5) 0.0572(16) Uani 1 1 d . . .
O7 O 0.4403(9) 0.7029(8) 0.6288(6) 0.090(3) Uani 1 1 d . . .
O8 O 0.4108(7) 0.5469(7) 0.7086(6) 0.078(2) Uani 1 1 d . . .
O9 O 0.2546(6) 0.5445(6) 0.7486(5) 0.0639(17) Uani 1 1 d . . .
O10 O 0.2084(5) 0.6863(5) 0.9779(5) 0.0570(15) Uani 1 1 d . . .
O11 O 0.5146(6) 0.7598(6) 1.0639(5) 0.0613(16) Uani 1 1 d . . .
O12 O 0.4799(6) 1.0080(6) 1.2221(5) 0.0649(18) Uani 1 1 d . . .
O13 O 0.3329(7) 1.0603(7) 1.2241(6) 0.083(2) Uani 1 1 d . . .
O14 O 0.5347(6) 0.9591(7) 1.0404(5) 0.0639(18) Uani 1 1 d . . .
O15 O 0.3619(5) 0.9737(6) 1.0070(5) 0.0559(15) Uani 1 1 d . . .
O16 O 0.2062(6) 1.0959(8) 0.8521(7) 0.084(3) Uani 1 1 d . . .
O17 O 0.4820(5) 1.1768(5) 0.8273(5) 0.0558(15) Uani 1 1 d . . .
O18 O 0.3098(7) 1.2391(8) 0.6338(6) 0.085(3) Uani 1 1 d . . .
O19 O 0.1345(8) 1.2417(8) 0.5780(7) 0.097(3) Uani 1 1 d . . .
O20 O 0.3214(8) 1.1716(9) 1.0994(8) 0.104(3) Uani 1 1 d . . .
N1 N 0.1879(7) 1.0793(7) 0.3604(5) 0.060(2) Uani 1 1 d . . .
H1A H 0.2557 1.1033 0.3538 0.072 Uiso 1 1 calc R . .
N2 N 0.1679(7) 1.0322(7) 0.4229(6) 0.0571(18) Uani 1 1 d . . .
N3 N 0.4518(7) 1.0269(9) 0.5681(7) 0.072(3) Uani 1 1 d . . .
N4 N 0.3254(6) 0.8813(7) 0.6806(6) 0.0534(18) Uani 1 1 d . . .
N5 N 0.6173(6) 0.8790(7) 0.8136(5) 0.0490(16) Uani 1 1 d . . .
N6 N 0.6373(5) 0.8895(6) 0.9033(5) 0.0445(14) Uani 1 1 d . . .
H6A H 0.5854 0.8898 0.9308 0.053 Uiso 1 1 calc R . .
N7 N 0.0134(8) 0.4698(9) 0.6939(7) 0.092(4) Uani 1 1 d . . .
H7A H 0.0645 0.4714 0.6654 0.111 Uiso 1 1 calc R . .
N8 N 0.0427(7) 0.5208(6) 0.7866(6) 0.0561(18) Uani 1 1 d . . .
N9 N 0.3718(7) 0.6403(6) 0.9260(6) 0.0544(18) Uani 1 1 d . . .
N10 N 0.3513(7) 0.8160(7) 1.1116(6) 0.0556(18) Uani 1 1 d . . .
N11 N 0.6840(6) 0.9623(7) 1.2344(5) 0.0526(17) Uani 1 1 d . . .
N12 N 0.7293(8) 1.0700(7) 1.2698(6) 0.068(2) Uani 1 1 d . . .
H12A H 0.6870 1.1088 1.2653 0.082 Uiso 1 1 calc R . .
N13 N 0.1149(6) 0.9581(7) 0.9362(7) 0.059(2) Uani 1 1 d . . .
N14 N 0.0685(7) 0.8541(8) 0.8806(7) 0.065(2) Uani 1 1 d . . .
H14A H 0.1097 0.8166 0.8645 0.078 Uiso 1 1 calc R . .
N15 N 0.4157(7) 1.1012(7) 0.9265(7) 0.062(2) Uani 1 1 d . . .
N16 N 0.2782(7) 1.1849(7) 0.7643(6) 0.0554(18) Uani 1 1 d . . .
N17 N 0.5503(6) 1.3009(7) 0.7103(6) 0.0581(19) Uani 1 1 d . . .
N18 N 0.5395(8) 1.3578(7) 0.6593(6) 0.071(2) Uani 1 1 d . . .
H18A H 0.4720 1.3592 0.6312 0.085 Uiso 1 1 calc R . .
C1 C 0.5125(8) 1.1330(9) 0.4852(7) 0.064(3) Uani 1 1 d . . .
C2 C 0.5427(10) 1.0666(11) 0.5364(10) 0.086(4) Uani 1 1 d D . .
H2A H 0.6022 1.1233 0.5961 0.104 Uiso 1 1 calc R . .
C7 C 0.4494(8) 0.9779(9) 0.6233(7) 0.057(2) Uani 1 1 d . . .
C8 C 0.3285(7) 0.9357(7) 0.6287(6) 0.0490(19) Uani 1 1 d . . .
C9 C 0.2223(7) 0.8251(8) 0.6986(6) 0.057(2) Uani 1 1 d D . .
C10 C 0.2720(7) 0.7905(7) 0.7786(6) 0.0464(18) Uani 1 1 d D . .
C11 C 0.1387(9) 0.7266(9) 0.6200(7) 0.080 Uiso 1 1 d D . .
C12 C 0.0374(9) 0.7274(9) 0.5519(8) 0.080 Uiso 1 1 d D . .
C13 C -0.0414(10) 0.7678(9) 0.5928(9) 0.080 Uiso 1 1 d D . .
C14 C -0.0385(10) 0.5996(8) 0.4992(8) 0.080 Uiso 1 1 d D . .
C15 C 0.0958(11) 1.1230(16) 0.2329(12) 0.107(6) Uani 1 1 d . . .
H15A H 0.1771 1.1517 0.2368 0.161 Uiso 1 1 calc R . .
H15B H 0.0641 1.1787 0.2386 0.161 Uiso 1 1 calc R . .
H15C H 0.0497 1.0639 0.1728 0.161 Uiso 1 1 calc R . .
C16 C 0.0903(9) 1.0830(9) 0.3124(7) 0.062(2) Uani 1 1 d . . .
C17 C 0.0038(8) 1.0355(8) 0.3377(6) 0.054(2) Uani 1 1 d . . .
C18 C 0.0563(8) 1.0065(9) 0.4085(6) 0.057(2) Uani 1 1 d . . .
C19 C 0.0014(10) 0.9526(14) 0.4651(9) 0.089(4) Uani 1 1 d . . .
H19A H 0.0609 0.9415 0.5084 0.134 Uiso 1 1 calc R . .
H19B H -0.0609 0.8840 0.4232 0.134 Uiso 1 1 calc R . .
H19C H -0.0314 0.9975 0.5004 0.134 Uiso 1 1 calc R . .
C20 C 0.7281(10) 0.8684(13) 0.7047(8) 0.084(4) Uani 1 1 d . . .
H20A H 0.6549 0.8612 0.6611 0.127 Uiso 1 1 calc R . .
H20B H 0.7447 0.8047 0.6813 0.127 Uiso 1 1 calc R . .
H20C H 0.7919 0.9307 0.7106 0.127 Uiso 1 1 calc R . .
C21 C 0.7169(7) 0.8818(8) 0.7984(6) 0.0493(19) Uani 1 1 d . . .
C22 C 0.8016(6) 0.8936(6) 0.8806(6) 0.0429(16) Uani 1 1 d . . .
C23 C 0.7464(6) 0.8992(7) 0.9450(6) 0.0431(17) Uani 1 1 d . . .
C24 C 0.7888(9) 0.9128(11) 1.0443(7) 0.071(3) Uani 1 1 d . . .
H24A H 0.7256 0.9109 1.0691 0.107 Uiso 1 1 calc R . .
H24B H 0.8545 0.9812 1.0800 0.107 Uiso 1 1 calc R . .
H24C H 0.8145 0.8553 1.0492 0.107 Uiso 1 1 calc R . .
C25 C 0.3648(9) 0.5648(7) 0.7695(8) 0.057(2) Uani 1 1 d . . .
C26 C 0.4391(8) 0.6021(8) 0.8699(8) 0.061(2) Uani 1 1 d D A .
H26A H 0.5129 0.6625 0.8841 0.073 Uiso 1 1 calc R . .
C27 C 0.4684(10) 0.5129(9) 0.8866(8) 0.079(3) Uani 1 1 d D . .
C28A C 0.5528(16) 0.5382(15) 0.9827(12) 0.080 Uiso 0.538(15) 1 d PD A 2
C29A C 0.548(2) 0.4353(16) 0.9976(14) 0.080 Uiso 0.538(15) 1 d PD A 2
C30A C 0.6782(14) 0.5967(18) 0.9870(16) 0.080 Uiso 0.538(15) 1 d PD A 2
C28B C 0.5865(15) 0.5489(18) 0.9597(15) 0.080 Uiso 0.462(15) 1 d PD A 1
C29B C 0.617(3) 0.461(2) 0.986(2) 0.080 Uiso 0.462(15) 1 d PD A 1
C30B C 0.6880(16) 0.591(2) 0.929(2) 0.080 Uiso 0.462(15) 1 d PD A 1
C31 C 0.4094(7) 0.7097(7) 1.0073(6) 0.0503(19) Uani 1 1 d . . .
C32 C 0.3097(8) 0.7363(8) 1.0335(6) 0.053(2) Uani 1 1 d . . .
C33 C 0.2834(7) 0.8744(8) 1.1471(6) 0.052(2) Uani 1 1 d . . .
H33A H 0.2217 0.8715 1.0931 0.063 Uiso 1 1 calc R . .
C34 C 0.2274(11) 0.8369(13) 1.2093(10) 0.087(4) Uani 1 1 d . . .
C35 C 0.1162(15) 0.7459(14) 1.1650(12) 0.111(6) Uani 1 1 d . . .
C36 C 0.065(2) 0.704(2) 1.229(2) 0.175(11) Uani 1 1 d . . .
C37 C 0.0186(14) 0.782(2) 1.1138(18) 0.152(9) Uani 1 1 d . . .
C38 C 0.3711(9) 0.9901(10) 1.2012(7) 0.064(3) Uani 1 1 d . . .
C39 C 0.7642(9) 0.8213(9) 1.2261(8) 0.068(3) Uani 1 1 d . . .
H39A H 0.6819 0.7749 1.1918 0.102 Uiso 1 1 calc R . .
H39B H 0.7931 0.8063 1.2814 0.102 Uiso 1 1 calc R . .
H39C H 0.8099 0.8086 1.1859 0.102 Uiso 1 1 calc R . .
C40 C 0.7759(8) 0.9333(8) 1.2551(6) 0.054(2) Uani 1 1 d . . .
C41 C 0.8810(8) 1.0263(8) 1.3041(6) 0.053(2) Uani 1 1 d . . .
C42 C 0.8463(9) 1.1112(10) 1.3126(7) 0.070(3) Uani 1 1 d . . .
C43 C 0.9179(17) 1.2284(12) 1.3530(12) 0.129(7) Uani 1 1 d . . .
H43A H 0.8661 1.2671 1.3466 0.194 Uiso 1 1 calc R . .
H43B H 0.9716 1.2439 1.3197 0.194 Uiso 1 1 calc R . .
H43C H 0.9627 1.2504 1.4191 0.194 Uiso 1 1 calc R . .
C44 C -0.1564(16) 0.358(3) 0.5519(12) 0.218(19) Uani 1 1 d . . .
H44A H -0.0968 0.3631 0.5228 0.326 Uiso 1 1 calc R . .
H44B H -0.2111 0.3871 0.5258 0.326 Uiso 1 1 calc R . .
H44C H -0.1989 0.2832 0.5396 0.326 Uiso 1 1 calc R . .
C45 C -0.1017(12) 0.4165(16) 0.6503(8) 0.135(9) Uani 1 1 d . . .
C46 C -0.1500(9) 0.4327(8) 0.7215(6) 0.063(3) Uani 1 1 d . . .
C47 C -0.0586(8) 0.4952(8) 0.8002(7) 0.057(2) Uani 1 1 d . . .
C48 C -0.0594(11) 0.5308(14) 0.8983(9) 0.093(4) Uani 1 1 d . . .
H48A H 0.0204 0.5747 0.9420 0.139 Uiso 1 1 calc R . .
H48B H -0.0905 0.4685 0.9130 0.139 Uiso 1 1 calc R . .
H48C H -0.1086 0.5723 0.9037 0.139 Uiso 1 1 calc R . .
C49 C 0.4686(8) 0.9989(8) 1.0103(7) 0.056(2) Uani 1 1 d . . .
C50 C 0.5137(7) 1.0825(8) 0.9712(7) 0.055(2) Uani 1 1 d . . .
H50A H 0.5490 1.0550 0.9249 0.065 Uiso 1 1 calc R . .
C51 C 0.6010(10) 1.1847(11) 1.0464(12) 0.100(5) Uani 1 1 d D . .
C52 C 0.7211(11) 1.2163(9) 1.0862(9) 0.080 Uiso 1 1 d D . .
C53 C 0.7796(11) 1.3396(8) 1.1461(8) 0.080 Uiso 1 1 d D . .
C54 C 0.7850(13) 1.1960(13) 1.0163(14) 0.134(8) Uani 1 1 d D . .
C55 C 0.4054(7) 1.1411(7) 0.8611(8) 0.053(2) Uani 1 1 d . . .
C56 C 0.2815(8) 1.1371(8) 0.8234(7) 0.055(2) Uani 1 1 d . . .
C57 C 0.1738(8) 1.1915(8) 0.7088(8) 0.065(3) Uani 1 1 d . . .
H57A H 0.1087 1.1201 0.6781 0.077 Uiso 1 1 calc R . .
C58 C 0.2089(10) 1.2293(9) 0.6352(8) 0.071(3) Uani 1 1 d . . .
C59 C 0.1357(10) 1.2718(10) 0.7654(9) 0.073(3) Uani 1 1 d D . .
C60 C 0.0713(11) 1.2406(9) 0.8277(9) 0.080 Uiso 1 1 d D . .
C61 C 0.0635(11) 1.3326(9) 0.8949(8) 0.080 Uiso 1 1 d D . .
C62 C -0.0399(11) 1.1461(9) 0.7727(9) 0.080 Uiso 1 1 d D . .
C63 C 0.7151(13) 1.2675(13) 0.7985(14) 0.105(6) Uani 1 1 d . . .
H63A H 0.6526 1.2229 0.8121 0.157 Uiso 1 1 calc R . .
H63B H 0.7759 1.3206 0.8570 0.157 Uiso 1 1 calc R . .
H63C H 0.7486 1.2232 0.7636 0.157 Uiso 1 1 calc R . .
C64 C 0.6671(8) 1.3214(8) 0.7426(8) 0.057(2) Uani 1 1 d . . .
C65 C 0.7225(8) 1.3913(8) 0.7069(7) 0.061(2) Uani 1 1 d . . .
C66 C 0.6377(9) 1.4121(10) 0.6538(8) 0.078(3) Uani 1 1 d . . .
C67 C 0.6422(16) 1.483(2) 0.6005(19) 0.202(16) Uani 1 1 d . . .
H67A H 0.5635 1.4804 0.5727 0.303 Uiso 1 1 calc R . .
H67B H 0.6729 1.4600 0.5512 0.303 Uiso 1 1 calc R . .
H67C H 0.6933 1.5564 0.6429 0.303 Uiso 1 1 calc R . .
C68 C -0.1208(11) 0.7067(9) 0.7884(13) 0.093(4) Uani 1 1 d . . .
H68A H -0.0714 0.6672 0.7746 0.140 Uiso 1 1 calc R . .
H68B H -0.1679 0.7075 0.7305 0.140 Uiso 1 1 calc R . .
H68C H -0.1725 0.6724 0.8165 0.140 Uiso 1 1 calc R . .
C69 C -0.0474(9) 0.8153(9) 0.8531(10) 0.072(3) Uani 1 1 d . . .
C70 C -0.0789(7) 0.8999(7) 0.8935(7) 0.0492(19) Uani 1 1 d . . .
C71 C 0.0258(7) 0.9868(8) 0.9438(7) 0.051(2) Uani 1 1 d . . .
C72 C 0.0426(9) 1.0989(10) 0.9948(8) 0.073(3) Uani 1 1 d . . .
H72A H 0.1262 1.1427 1.0242 0.110 Uiso 1 1 calc R . .
H72B H 0.0069 1.1017 1.0428 0.110 Uiso 1 1 calc R . .
H72C H 0.0057 1.1258 0.9509 0.110 Uiso 1 1 calc R . .
C4 C 0.5619(10) 0.8942(8) 0.4446(9) 0.080 Uiso 1 1 d D . .
C3 C 0.6063(11) 1.0040(8) 0.5122(9) 0.080 Uiso 1 1 d D . .
C5 C 0.6594(10) 0.8526(10) 0.4530(9) 0.080 Uiso 1 1 d D . .
C6 C 0.4462(9) 0.8186(9) 0.4376(9) 0.080 Uiso 1 1 d D . .
OW1 O 0.6204(16) 1.2300(14) 1.3087(12) 0.120(8) Uiso 0.75(4) 1 d P . .
OW2 O 0.130(2) 1.4372(18) 1.5515(16) 0.129(10) Uiso 0.62(4) 1 d P . .
OW3 O 0.321(4) 1.379(3) 1.512(3) 0.24(2) Uiso 0.73(6) 1 d P . .
OW4 O 0.381(3) 1.297(3) 1.396(3) 0.30(2) Uiso 0.95(7) 1 d P . .
OW5 O 0.265(11) 0.401(11) 0.202(9) 0.34(9) Uiso 0.35(8) 1 d P . .
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_3
N4 Cu1 N5 167.5(4) .
N4 Cu1 O5 82.6(3) .
N5 Cu1 O5 94.3(3) .
N4 Cu1 O4 83.3(3) .
N5 Cu1 O4 97.3(3) .
O5 Cu1 O4 162.7(3) .
N4 Cu1 O7 101.2(4) .
N5 Cu1 O7 91.0(4) .
O5 Cu1 O7 93.9(3) .
O4 Cu1 O7 98.6(3) .
N15 Cu2 O15 82.3(3) .
N15 Cu2 N13 165.3(4) .
O15 Cu2 N13 99.7(3) .
N15 Cu2 O16 83.8(3) .
O15 Cu2 O16 159.7(3) .
N13 Cu2 O16 90.3(3) .
N15 Cu2 O20 98.9(4) .
O15 Cu2 O20 88.0(4) .
N13 Cu2 O20 95.7(4) .
O16 Cu2 O20 108.7(4) .
N16 Cu3 O18 82.1(3) .
N16 Cu3 N17 166.6(4) .
O18 Cu3 N17 92.3(3) .
N16 Cu3 O17 85.2(3) .
O18 Cu3 O17 163.3(3) .
N17 Cu3 O17 102.3(3) .
N3 Cu4 O2 82.2(3) .
N3 Cu4 N2 166.8(4) .
O2 Cu4 N2 91.7(3) .
N3 Cu4 O3 83.4(3) .
O2 Cu4 O3 164.1(3) .
N2 Cu4 O3 103.8(3) .
N10 Cu5 O12 83.0(3) .
N10 Cu5 N11 164.3(3) .
O12 Cu5 N11 92.7(3) .
N10 Cu5 O11 84.3(3) .
O12 Cu5 O11 165.0(3) .
N11 Cu5 O11 101.6(3) .
N10 Cu5 O14 100.1(3) .
O12 Cu5 O14 91.0(3) .
N11 Cu5 O14 95.1(3) .
O11 Cu5 O14 83.2(3) .
N9 Cu6 O10 83.9(3) .
N9 Cu6 O9 83.4(3) .
O10 Cu6 O9 166.2(3) .
N9 Cu6 N8 160.1(3) .
O10 Cu6 N8 101.0(3) .
O9 Cu6 N8 92.8(3) .
N9 Cu6 O6 107.3(3) .
O10 Cu6 O6 88.0(3) .
O9 Cu6 O6 90.5(3) .
N8 Cu6 O6 92.2(3) .
C1 O2 Cu4 116.4(7) .
C8 O3 Cu4 108.5(6) .
C7 O4 Cu1 110.2(6) .
C10 O5 Cu1 115.8(5) .
C10 O6 Cu6 122.7(5) .
C25 O9 Cu6 113.6(6) .
C32 O10 Cu6 109.1(6) .
C31 O11 Cu5 106.3(5) .
C38 O12 Cu5 115.2(7) .
C49 O14 Cu5 122.2(6) .
C49 O15 Cu2 115.7(6) .
C56 O16 Cu2 110.4(6) .
C55 O17 Cu3 109.1(6) .
C58 O18 Cu3 117.6(7) .
C16 N1 N2 110.1(8) .
C18 N2 N1 104.9(7) .
C18 N2 Cu4 140.5(7) .
N1 N2 Cu4 114.2(6) .
C7 N3 C2 129.2(9) .
C7 N3 Cu4 116.7(7) .
C2 N3 Cu4 113.8(7) .
C8 N4 C9 126.6(7) .
C8 N4 Cu1 116.4(6) .
C9 N4 Cu1 117.0(6) .
C21 N5 N6 106.2(6) .
C21 N5 Cu1 132.6(6) .
N6 N5 Cu1 121.2(5) .
C23 N6 N5 111.2(6) .
C45 N7 N8 112.5(9) .
C47 N8 N7 104.0(8) .
C47 N8 Cu6 140.7(7) .
N7 N8 Cu6 115.3(6) .
C31 N9 C26 128.7(8) .
C31 N9 Cu6 114.6(6) .
C26 N9 Cu6 114.9(6) .
C32 N10 C33 123.9(8) .
C32 N10 Cu5 115.0(6) .
C33 N10 Cu5 116.8(6) .
C40 N11 N12 105.7(8) .
C40 N11 Cu5 136.5(7) .
N12 N11 Cu5 117.2(6) .
C42 N12 N11 112.6(9) .
C71 N13 N14 106.8(8) .
C71 N13 Cu2 130.3(7) .
N14 N13 Cu2 117.9(5) .
C69 N14 N13 111.6(8) .
C55 N15 C50 127.1(7) .
C55 N15 Cu2 114.9(6) .
C50 N15 Cu2 117.2(6) .
C56 N16 C57 125.3(8) .
C56 N16 Cu3 116.3(6) .
C57 N16 Cu3 117.6(6) .
N18 N17 C64 105.0(7) .
N18 N17 Cu3 118.9(6) .
C64 N17 Cu3 135.6(7) .
C66 N18 N17 114.3(9) .
O1 C1 O2 124.9(11) .
O1 C1 C2 119.1(10) .
O2 C1 C2 115.9(9) .
C3 C2 N3 118.3(11) .
C3 C2 C1 123.0(11) .
N3 C2 C1 109.5(8) .
O4 C7 N3 129.4(9) .
O4 C7 C8 118.5(8) .
N3 C7 C8 112.0(8) .
O3 C8 N4 129.6(8) .
O3 C8 C7 118.8(8) .
N4 C8 C7 111.5(7) .
N4 C9 C11 114.3(9) .
N4 C9 C10 104.7(6) .
C11 C9 C10 106.1(8) .
O6 C10 O5 124.4(8) .
O6 C10 C9 117.1(7) .
O5 C10 C9 118.5(7) .
C9 C11 C12 120.7(9) .
C11 C12 C13 114.9(10) .
C11 C12 C14 99.5(9) .
C13 C12 C14 103.3(9) .
N1 C16 C17 108.8(8) .
N1 C16 C15 116.1(9) .
C17 C16 C15 134.3(9) .
C16 C17 C18 105.4(8) .
C16 C17 C41 126.5(9) 1_454
C18 C17 C41 127.8(9) 1_454
N2 C18 C17 110.7(8) .
N2 C18 C19 120.3(8) .
C17 C18 C19 129.0(9) .
N5 C21 C22 109.9(7) .
N5 C21 C20 122.2(8) .
C22 C21 C20 127.8(8) .
C23 C22 C21 104.5(6) .
C23 C22 C70 128.2(8) 1_655
C21 C22 C70 127.3(7) 1_655
N6 C23 C22 108.2(7) .
N6 C23 C24 120.9(7) .
C22 C23 C24 130.9(7) .
O8 C25 O9 122.4(10) .
O8 C25 C26 118.6(9) .
O9 C25 C26 118.7(9) .
N9 C26 C27 113.4(9) .
N9 C26 C25 106.7(7) .
C27 C26 C25 109.1(9) .
C26 C27 C28B 113.6(11) .
C26 C27 C28A 116.9(11) .
C28B C27 C28A 24.5(10) .
C27 C28A C29A 110.3(13) .
C27 C28A C30A 107.9(13) .
C29A C28A C30A 107.8(18) .
C27 C28B C30B 113.7(15) .
C27 C28B C29B 115.7(19) .
C30B C28B C29B 99.5(19) .
N9 C31 O11 128.5(9) .
N9 C31 C32 111.3(8) .
O11 C31 C32 120.1(8) .
O10 C32 N10 130.5(9) .
O10 C32 C31 119.0(8) .
N10 C32 C31 110.3(8) .
N10 C33 C34 115.4(10) .
N10 C33 C38 105.0(7) .
C34 C33 C38 109.5(9) .
C35 C34 C33 117.3(12) .
C34 C35 C36 116.7(17) .
C34 C35 C37 108.3(16) .
C36 C35 C37 103.2(17) .
O13 C38 O12 123.4(11) .
O13 C38 C33 118.5(9) .
O12 C38 C33 118.1(9) .
N11 C40 C41 109.3(9) .
N11 C40 C39 123.0(9) .
C41 C40 C39 127.7(8) .
C42 C41 C40 105.6(8) .
C42 C41 C17 124.9(9) 1_656
C40 C41 C17 129.5(9) 1_656
N12 C42 C41 106.8(10) .
N12 C42 C43 122.9(12) .
C41 C42 C43 130.2(11) .
N7 C45 C46 105.1(10) .
N7 C45 C44 124.1(12) .
C46 C45 C44 130.8(12) .
C47 C46 C45 105.1(9) .
C47 C46 C65 129.5(9) 1_445
C45 C46 C65 125.4(9) 1_445
N8 C47 C46 113.2(9) .
N8 C47 C48 119.2(9) .
C46 C47 C48 127.4(9) .
O14 C49 O15 124.6(9) .
O14 C49 C50 118.3(8) .
O15 C49 C50 117.1(8) .
N15 C50 C51 108.6(10) .
N15 C50 C49 106.8(7) .
C51 C50 C49 111.9(11) .
C52 C51 C50 129.3(12) .
C51 C52 C54 115.2(12) .
C51 C52 C53 110.5(11) .
C54 C52 C53 105.7(10) .
O17 C55 N15 128.5(8) .
O17 C55 C56 120.5(8) .
N15 C55 C56 111.0(7) .
O16 C56 N16 131.6(9) .
O16 C56 C55 119.8(8) .
N16 C56 C55 108.6(7) .
N16 C57 C59 112.7(10) .
N16 C57 C58 104.9(8) .
C59 C57 C58 108.3(9) .
O19 C58 O18 124.6(11) .
O19 C58 C57 118.2(10) .
O18 C58 C57 117.1(9) .
C57 C59 C60 118.2(10) .
C61 C60 C62 116.3(10) .
C61 C60 C59 112.7(10) .
C62 C60 C59 111.5(10) .
N17 C64 C65 108.0(9) .
N17 C64 C63 122.1(9) .
C65 C64 C63 129.8(9) .
C66 C65 C64 106.7(9) .
C66 C65 C46 126.8(9) 1_665
C64 C65 C46 126.4(10) 1_665
N18 C66 C65 106.0(9) .
N18 C66 C67 121.6(13) .
C65 C66 C67 132.3(12) .
N14 C69 C70 106.5(10) .
N14 C69 C68 123.4(10) .
C70 C69 C68 130.0(10) .
C71 C70 C69 105.3(8) .
C71 C70 C22 129.3(8) 1_455
C69 C70 C22 125.3(9) 1_455
N13 C71 C70 109.8(9) .
N13 C71 C72 122.3(9) .
C70 C71 C72 127.8(8) .
C3 C4 C6 117.3(9) .
C3 C4 C5 109.7(10) .
C6 C4 C5 115.3(10) .
C2 C3 C4 128.3(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.902(7) .
Cu1 N5 1.956(7) .
Cu1 O5 1.971(6) .
Cu1 O4 2.004(6) .
Cu1 O7 2.332(9) .
Cu2 N15 1.918(7) .
Cu2 O15 1.951(6) .
Cu2 N13 1.977(8) .
Cu2 O16 2.009(7) .
Cu2 O20 2.391(10) .
Cu3 N16 1.897(7) .
Cu3 O18 1.915(9) .
Cu3 N17 1.940(7) .
Cu3 O17 1.950(7) .
Cu4 N3 1.914(9) .
Cu4 O2 1.942(7) .
Cu4 N2 1.953(8) .
Cu4 O3 2.025(7) .
Cu5 N10 1.915(8) .
Cu5 O12 1.949(7) .
Cu5 N11 1.972(8) .
Cu5 O11 2.008(7) .
Cu5 O14 2.360(7) .
Cu6 N9 1.922(8) .
Cu6 O10 1.972(7) .
Cu6 O9 1.977(7) .
Cu6 N8 1.979(8) .
Cu6 O6 2.366(7) .
O1 C1 1.246(12) .
O2 C1 1.253(12) .
O3 C8 1.284(11) .
O4 C7 1.258(11) .
O5 C10 1.257(10) .
O6 C10 1.236(10) .
O8 C25 1.257(12) .
O9 C25 1.289(12) .
O10 C32 1.236(11) .
O11 C31 1.276(11) .
O12 C38 1.278(12) .
O13 C38 1.234(13) .
O14 C49 1.224(12) .
O15 C49 1.290(11) .
O16 C56 1.234(11) .
O17 C55 1.280(10) .
O18 C58 1.262(14) .
O19 C58 1.242(14) .
N1 C16 1.321(12) .
N1 N2 1.387(11) .
N2 C18 1.308(12) .
N3 C7 1.272(12) .
N3 C2 1.414(13) .
N4 C8 1.289(12) .
N4 C9 1.472(11) .
N5 C21 1.343(10) .
N5 N6 1.353(10) .
N6 C23 1.340(9) .
N7 C45 1.338(15) .
N7 N8 1.352(12) .
N8 C47 1.328(12) .
N9 C31 1.262(12) .
N9 C26 1.483(13) .
N10 C32 1.286(13) .
N10 C33 1.464(11) .
N11 C40 1.352(12) .
N11 N12 1.357(13) .
N12 C42 1.350(13) .
N13 C71 1.335(11) .
N13 N14 1.351(13) .
N14 C69 1.330(13) .
N15 C55 1.324(12) .
N15 C50 1.420(11) .
N16 C56 1.313(12) .
N16 C57 1.458(13) .
N17 N18 1.314(12) .
N17 C64 1.368(12) .
N18 C66 1.310(13) .
C1 C2 1.488(16) .
C2 C3 1.404(13) .
C7 C8 1.523(11) .
C9 C11 1.475(12) .
C9 C10 1.559(10) .
C11 C12 1.482(13) .
C12 C13 1.486(13) .
C12 C14 1.637(13) .
C15 C16 1.543(15) .
C16 C17 1.337(15) .
C17 C18 1.401(13) .
C17 C41 1.484(12) 1_454
C18 C19 1.516(15) .
C20 C21 1.503(12) .
C21 C22 1.419(12) .
C22 C23 1.379(11) .
C22 C70 1.462(10) 1_655
C23 C24 1.485(12) .
C25 C26 1.501(15) .
C26 C27 1.497(14) .
C27 C28B 1.507(15) .
C27 C28A 1.522(15) .
C28A C29A 1.537(16) .
C28A C30A 1.553(17) .
C28B C30B 1.521(18) .
C28B C29B 1.546(18) .
C31 C32 1.544(13) .
C33 C34 1.489(14) .
C33 C38 1.543(16) .
C34 C35 1.46(2) .
C35 C36 1.51(2) .
C35 C37 1.61(3) .
C39 C40 1.477(16) .
C40 C41 1.433(14) .
C41 C42 1.383(16) .
C41 C17 1.484(12) 1_656
C42 C43 1.50(2) .
C44 C45 1.43(2) .
C45 C46 1.413(14) .
C46 C47 1.341(14) .
C46 C65 1.498(14) 1_445
C47 C48 1.509(16) .
C49 C50 1.533(14) .
C50 C51 1.494(16) .
C51 C52 1.389(18) .
C52 C54 1.545(15) .
C52 C53 1.580(13) .
C55 C56 1.529(11) .
C57 C59 1.516(16) .
C57 C58 1.536(16) .
C59 C60 1.519(17) .
C60 C61 1.483(13) .
C60 C62 1.492(14) .
C63 C64 1.470(17) .
C64 C65 1.390(14) .
C65 C66 1.366(16) .
C65 C46 1.498(14) 1_665
C66 C67 1.499(19) .
C68 C69 1.458(19) .
C69 C70 1.409(14) .
C70 C71 1.390(13) .
C70 C22 1.462(10) 1_455
C71 C72 1.493(16) .
C4 C3 1.470(12) .
C4 C6 1.515(13) .
C4 C5 1.518(13) .
