#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219065.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_7219065
loop_
_publ_author_name
'Han, Lu-Lu'
'Wang, Su-Na'
'Jagličić, Zvonko'
'Zeng, Su-Yuan'
'Zheng, Jun'
'Li, Zhong-Hui'
'Chen, Jiang-Shan'
'Sun, Di'
_publ_section_title
;
 Synthesis, structural versatility and magnetic properties of a series of
 copper(ii) coordination polymers based on bipyrazole and various
 dicarboxylate ligands
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1405
_journal_paper_doi               10.1039/C4CE02248C
_journal_volume                  17
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C56 H74 Cu2 N16 O8'
_chemical_formula_sum            'C56 H74 Cu2 N16 O8'
_chemical_formula_weight         1226.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-01-15
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_audit_update_record
;
2014-11-04 deposited with the CCDC.
2014-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.788(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.524(3)
_cell_length_b                   18.381(7)
_cell_length_c                   18.735(8)
_cell_measurement_reflns_used    3855
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.046
_cell_measurement_theta_min      2.463
_cell_volume                     2900.9(19)
_computing_data_reduction        'SAINT v7.23A (Bruker, 2003)'
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14433
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.8892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0510P)²+1.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                8170
_reflns_number_total             9291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02248c2.cif
_cod_data_source_block           p2
_cod_depositor_comments
'Adding full bibliography for 7219064--7219070.cif.'
_cod_original_cell_volume        2901(2)
_cod_database_code               7219065
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.44113(6) 0.31434(3) 0.51495(3) 0.01964(13) Uani 1 1 d .
Cu2 Cu 0.03446(6) 0.34149(3) -0.00132(3) 0.01888(13) Uani 1 1 d .
O1 O 0.2240(4) 0.30269(19) 0.66525(18) 0.0403(9) Uani 1 1 d .
O2 O 0.2376(4) 0.35890(17) 0.56203(17) 0.0304(8) Uani 1 1 d .
O3 O 0.2240(5) 0.6796(2) 0.5009(2) 0.0633(14) Uani 1 1 d .
O4 O 0.0988(4) 0.77932(19) 0.5223(2) 0.0379(9) Uani 1 1 d .
O5 O 0.3059(4) 0.49075(19) 0.0218(2) 0.0395(9) Uani 1 1 d .
O6 O 0.2454(4) 0.39096(18) -0.04224(18) 0.0302(8) Uani 1 1 d .
O7 O 0.4236(4) 0.8041(2) -0.03116(18) 0.0414(9) Uani 1 1 d .
O8 O 0.2577(4) 0.8176(2) -0.1329(2) 0.0642(13) Uani 1 1 d .
N1 N 0.7214(4) 0.3232(2) 0.90922(18) 0.0228(9) Uani 1 1 d .
H1 H 0.6777 0.3297 0.9472 0.027 Uiso 1 1 calc R
N2 N 0.8793(4) 0.3263(2) 0.90816(17) 0.0205(9) Uani 1 1 d .
N3 N 0.6070(4) 0.3033(2) 0.60391(18) 0.0225(9) Uani 1 1 d .
N4 N 0.6903(4) 0.2411(2) 0.6129(2) 0.0270(9) Uani 1 1 d .
H4 H 0.6984 0.2106 0.5788 0.032 Uiso 1 1 calc R
N5 N 0.5547(4) 0.4038(2) 0.4920(2) 0.0202(8) Uani 1 1 d .
N6 N 0.7122(4) 0.4017(2) 0.4857(2) 0.0240(9) Uani 1 1 d .
H6 H 0.7703 0.3632 0.4913 0.029 Uiso 1 1 calc R
N7 N 0.6247(4) 0.7118(2) 0.4700(2) 0.0225(9) Uani 1 1 d .
N8 N 0.6621(5) 0.6982(2) 0.4040(2) 0.0267(9) Uani 1 1 d .
H8 H 0.6783 0.7314 0.3736 0.032 Uiso 1 1 calc R
N9 N 0.3110(4) 0.3203(2) 0.41614(18) 0.0224(8) Uani 1 1 d .
N10 N 0.1502(4) 0.3243(2) 0.40731(18) 0.0237(9) Uani 1 1 d .
N11 N 0.2154(5) 0.4111(2) 0.1207(2) 0.0278(9) Uani 1 1 d .
N12 N 0.1478(4) 0.3461(2) 0.10201(18) 0.0221(8) Uani 1 1 d .
N13 N -0.0899(4) 0.4310(2) 0.0182(2) 0.0212(8) Uani 1 1 d .
N14 N -0.1446(4) 0.4348(2) 0.0816(2) 0.0253(9) Uani 1 1 d .
H14 H -0.1540 0.3981 0.1090 0.030 Uiso 1 1 calc R
N15 N -0.2749(4) 0.7334(2) 0.0212(2) 0.0226(9) Uani 1 1 d .
H15 H -0.3425 0.7684 0.0191 0.027 Uiso 1 1 calc R
N16 N -0.1222(4) 0.7423(2) 0.0141(2) 0.0188(8) Uani 1 1 d .
C1 C 0.4674(5) 0.2974(3) 0.8300(3) 0.0341(12) Uani 1 1 d .
H1A H 0.4274 0.2929 0.8750 0.051 Uiso 1 1 calc R
H1B H 0.4441 0.2538 0.8022 0.051 Uiso 1 1 calc R
H1C H 0.4180 0.3382 0.8036 0.051 Uiso 1 1 calc R
C2 C 0.6425(5) 0.3086(3) 0.8444(2) 0.0233(10) Uani 1 1 d .
C3 C 0.7511(5) 0.3045(3) 0.7977(2) 0.0226(10) Uani 1 1 d .
C4 C 0.8981(5) 0.3140(3) 0.8402(2) 0.0237(10) Uani 1 1 d .
C5 C 1.0573(5) 0.3107(4) 0.8188(2) 0.0421(14) Uani 1 1 d .
H5A H 1.1269 0.3438 0.8480 0.063 Uiso 1 1 calc R
H5B H 1.0505 0.3240 0.7689 0.063 Uiso 1 1 calc R
H5C H 1.0981 0.2621 0.8256 0.063 Uiso 1 1 calc R
C6 C 0.8620(8) 0.1697(3) 0.7047(3) 0.0582(19) Uani 1 1 d .
H6A H 0.8486 0.1332 0.6676 0.087 Uiso 1 1 calc R
H6B H 0.8336 0.1498 0.7484 0.087 Uiso 1 1 calc R
H6C H 0.9708 0.1851 0.7132 0.087 Uiso 1 1 calc R
C7 C 0.7589(5) 0.2325(3) 0.6814(2) 0.0272(11) Uani 1 1 d .
C8 C 0.7151(5) 0.2909(3) 0.7195(2) 0.0234(10) Uani 1 1 d .
C9 C 0.6227(5) 0.3347(3) 0.6684(2) 0.0230(10) Uani 1 1 d .
C10 C 0.5556(7) 0.4076(3) 0.6790(3) 0.0372(13) Uani 1 1 d .
H10A H 0.5076 0.4268 0.6332 0.056 Uiso 1 1 calc R
H10B H 0.6388 0.4396 0.7003 0.056 Uiso 1 1 calc R
H10C H 0.4769 0.4037 0.7104 0.056 Uiso 1 1 calc R
C11 C 0.1802(5) 0.3507(3) 0.6187(2) 0.0281(11) Uani 1 1 d .
C12 C 0.0538(7) 0.4019(3) 0.6349(3) 0.0427(14) Uani 1 1 d D
C13 C 0.1213(16) 0.4741(5) 0.6593(7) 0.050(2) Uani 0.50 1 d PDU
H13A H 0.1935 0.4940 0.6298 0.060 Uiso 0.50 1 d PR
H13B H 0.1749 0.4669 0.7077 0.060 Uiso 0.50 1 d PR
C13A C 0.1223(14) 0.4635(5) 0.6887(6) 0.047(2) Uani 0.50 1 d PDU
H13C H 0.1777 0.4393 0.7305 0.056 Uiso 0.50 1 d PR
H13D H 0.2024 0.4874 0.6664 0.056 Uiso 0.50 1 d PR
C14 C -0.0244(14) 0.5206(6) 0.6661(7) 0.0481(17) Uani 0.50 1 d PDU
H14A H -0.0899 0.5002 0.6984 0.058 Uiso 0.50 1 d PR
H14B H -0.0833 0.5193 0.6181 0.058 Uiso 0.50 1 d PR
C14A C 0.0343(15) 0.5213(6) 0.7157(7) 0.0458(17) Uani 0.50 1 d PU
H14F H 0.1042 0.5498 0.7498 0.055 Uiso 0.50 1 d PR
H14C H -0.0490 0.5020 0.7394 0.055 Uiso 0.50 1 d PR
C15 C 0.0136(16) 0.5982(6) 0.6854(7) 0.0471(17) Uani 0.50 1 d PU
H15A H -0.0786 0.6282 0.6856 0.057 Uiso 0.50 1 d PR
H14G H 0.0844 0.6027 0.7302 0.057 Uiso 0.50 1 d PR
C15A C -0.0372(15) 0.5691(7) 0.6494(7) 0.0436(18) Uani 0.50 1 d PU
H14D H -0.0572 0.5393 0.6069 0.052 Uiso 0.50 1 d PR
H14E H -0.1358 0.5904 0.6575 0.052 Uiso 0.50 1 d PR
C16 C 0.0922(16) 0.6109(6) 0.6165(6) 0.043(2) Uani 0.50 1 d PDU
H16A H 0.1996 0.6264 0.6319 0.052 Uiso 0.50 1 d PR
H16B H 0.0955 0.5655 0.5915 0.052 Uiso 0.50 1 d PR
C16A C 0.1048(15) 0.6406(7) 0.6376(5) 0.044(2) Uani 0.50 1 d PDU
H16D H 0.1143 0.6769 0.6749 0.053 Uiso 0.50 1 d PR
H16C H 0.2075 0.6220 0.6322 0.053 Uiso 0.50 1 d PR
C17 C 0.0112(6) 0.6676(3) 0.5651(3) 0.0385(13) Uani 1 1 d D
C18 C 0.1191(6) 0.7115(3) 0.5268(3) 0.0332(13) Uani 1 1 d .
C19 C 0.3439(6) 0.4952(3) 0.4765(3) 0.0376(14) Uani 1 1 d .
H19A H 0.2847 0.4841 0.4299 0.056 Uiso 1 1 calc R
H19B H 0.3409 0.5467 0.4847 0.056 Uiso 1 1 calc R
H19C H 0.2979 0.4701 0.5132 0.056 Uiso 1 1 calc R
C20 C 0.5103(6) 0.4716(3) 0.4788(2) 0.0230(11) Uani 1 1 d .
C21 C 0.6381(5) 0.5136(2) 0.4650(3) 0.0219(10) Uani 1 1 d .
C22 C 0.7635(5) 0.4665(2) 0.4696(3) 0.0219(10) Uani 1 1 d .
C23 C 0.9314(6) 0.4790(3) 0.4566(3) 0.0323(13) Uani 1 1 d .
H23A H 0.9973 0.4396 0.4770 0.048 Uiso 1 1 calc R
H23B H 0.9702 0.5238 0.4790 0.048 Uiso 1 1 calc R
H23C H 0.9337 0.4816 0.4056 0.048 Uiso 1 1 calc R
C24 C 0.7069(7) 0.5997(3) 0.3220(3) 0.0431(14) Uani 1 1 d .
H24A H 0.6639 0.6322 0.2839 0.065 Uiso 1 1 calc R
H24B H 0.6604 0.5524 0.3130 0.065 Uiso 1 1 calc R
H24C H 0.8198 0.5964 0.3239 0.065 Uiso 1 1 calc R
C25 C 0.6707(5) 0.6277(2) 0.3917(3) 0.0244(11) Uani 1 1 d .
C26 C 0.6390(5) 0.5924(2) 0.4522(2) 0.0211(10) Uani 1 1 d .
C27 C 0.6099(5) 0.6479(2) 0.5005(2) 0.0227(10) Uani 1 1 d .
C28 C 0.5724(6) 0.6400(3) 0.5743(3) 0.0353(12) Uani 1 1 d .
H28A H 0.6328 0.6747 0.6056 0.053 Uiso 1 1 calc R
H28B H 0.5987 0.5917 0.5915 0.053 Uiso 1 1 calc R
H28C H 0.4611 0.6485 0.5740 0.053 Uiso 1 1 calc R
C29 C 0.5171(5) 0.3261(4) 0.3376(2) 0.0408(15) Uani 1 1 d .
H29A H 0.5662 0.3726 0.3490 0.061 Uiso 1 1 calc R
H29B H 0.5208 0.3146 0.2879 0.061 Uiso 1 1 calc R
H29C H 0.5729 0.2895 0.3680 0.061 Uiso 1 1 calc R
C30 C 0.3499(5) 0.3288(3) 0.3499(2) 0.0243(11) Uani 1 1 d .
C31 C 0.2158(5) 0.3379(3) 0.2996(2) 0.0249(10) Uani 1 1 d .
C32 C 0.0905(5) 0.3344(3) 0.3376(2) 0.0246(10) Uani 1 1 d .
C33 C -0.0823(5) 0.3420(4) 0.3116(3) 0.0430(14) Uani 1 1 d .
H33A H -0.1273 0.2950 0.2992 0.064 Uiso 1 1 calc R
H33B H -0.0982 0.3729 0.2697 0.064 Uiso 1 1 calc R
H33C H -0.1330 0.3631 0.3490 0.064 Uiso 1 1 calc R
C34 C 0.3260(8) 0.4832(3) 0.2266(3) 0.0558(18) Uani 1 1 d .
H34A H 0.4367 0.4741 0.2427 0.084 Uiso 1 1 calc R
H34B H 0.2754 0.4963 0.2671 0.084 Uiso 1 1 calc R
H34C H 0.3148 0.5221 0.1921 0.084 Uiso 1 1 calc R
C35 C 0.2509(6) 0.4168(3) 0.1925(3) 0.0305(12) Uani 1 1 d .
C36 C 0.2045(5) 0.3534(3) 0.2221(2) 0.0238(10) Uani 1 1 d .
C37 C 0.1401(5) 0.3113(3) 0.1632(2) 0.0226(10) Uani 1 1 d .
C38 C 0.0773(6) 0.2356(3) 0.1650(3) 0.0344(12) Uani 1 1 d .
H38A H -0.0337 0.2352 0.1458 0.052 Uiso 1 1 calc R
H38B H 0.0919 0.2184 0.2140 0.052 Uiso 1 1 calc R
H38C H 0.1334 0.2044 0.1365 0.052 Uiso 1 1 calc R
C39 C -0.0523(6) 0.5136(3) -0.0811(3) 0.0343(12) Uani 1 1 d .
H39A H -0.1173 0.5528 -0.1027 0.051 Uiso 1 1 calc R
H39B H -0.0705 0.4711 -0.1111 0.051 Uiso 1 1 calc R
H39C H 0.0575 0.5272 -0.0766 0.051 Uiso 1 1 calc R
C40 C -0.0933(5) 0.4974(2) -0.0084(2) 0.0199(10) Uani 1 1 d .
C41 C -0.1497(5) 0.5455(2) 0.0401(3) 0.0207(10) Uani 1 1 d .
C42 C -0.1823(5) 0.5029(3) 0.0963(2) 0.0236(10) Uani 1 1 d .
C43 C -0.2446(8) 0.5209(3) 0.1625(3) 0.0551(18) Uani 1 1 d .
H43A H -0.2321 0.5721 0.1719 0.083 Uiso 1 1 calc R
H43B H -0.1874 0.4941 0.2022 0.083 Uiso 1 1 calc R
H43C H -0.3551 0.5085 0.1571 0.083 Uiso 1 1 calc R
C44 C -0.4700(6) 0.6402(3) 0.0423(3) 0.0390(13) Uani 1 1 d .
H44A H -0.4855 0.5901 0.0285 0.059 Uiso 1 1 calc R
H44B H -0.5476 0.6697 0.0131 0.059 Uiso 1 1 calc R
H44C H -0.4812 0.6456 0.0923 0.059 Uiso 1 1 calc R
C45 C -0.3103(6) 0.6632(3) 0.0319(3) 0.0231(11) Uani 1 1 d .
C46 C -0.1701(5) 0.6246(2) 0.0327(2) 0.0197(10) Uani 1 1 d .
C47 C -0.0569(5) 0.6762(2) 0.0228(2) 0.0219(10) Uani 1 1 d .
C48 C 0.1148(6) 0.6648(3) 0.0228(3) 0.0369(14) Uani 1 1 d .
H48A H 0.1738 0.6879 0.0643 0.055 Uiso 1 1 calc R
H48B H 0.1446 0.6854 -0.0203 0.055 Uiso 1 1 calc R
H48C H 0.1374 0.6136 0.0242 0.055 Uiso 1 1 calc R
C49 C 0.3220(6) 0.4483(3) -0.0276(3) 0.0281(12) Uani 1 1 d .
C50 C 0.4439(6) 0.4703(3) -0.0751(3) 0.0378(13) Uani 1 1 d .
H50A H 0.5420 0.4840 -0.0448 0.045 Uiso 1 1 calc R
H50B H 0.4661 0.4289 -0.1042 0.045 Uiso 1 1 calc R
C51 C 0.3867(6) 0.5330(3) -0.1242(3) 0.0403(13) Uani 1 1 d .
H51A H 0.3412 0.5698 -0.0964 0.048 Uiso 1 1 calc R
H51B H 0.3035 0.5159 -0.1616 0.048 Uiso 1 1 calc R
C52 C 0.5183(6) 0.5672(3) -0.1595(3) 0.0381(13) Uani 1 1 d .
H52A H 0.5968 0.5879 -0.1221 0.046 Uiso 1 1 calc R
H52B H 0.5700 0.5293 -0.1834 0.046 Uiso 1 1 calc R
C53 C 0.4624(7) 0.6253(3) -0.2135(3) 0.0407(13) Uani 1 1 d .
H53A H 0.3952 0.6027 -0.2538 0.049 Uiso 1 1 calc R
H53B H 0.5545 0.6447 -0.2317 0.049 Uiso 1 1 calc R
C54 C 0.3723(6) 0.6883(3) -0.1878(3) 0.0414(13) Uani 1 1 d .
H54A H 0.3267 0.7168 -0.2295 0.050 Uiso 1 1 calc R
H54B H 0.2853 0.6692 -0.1656 0.050 Uiso 1 1 calc R
C55 C 0.4698(6) 0.7378(3) -0.1349(3) 0.0355(12) Uani 1 1 d .
H55A H 0.5407 0.7655 -0.1604 0.043 Uiso 1 1 calc R
H55B H 0.5351 0.7081 -0.0992 0.043 Uiso 1 1 calc R
C56 C 0.3768(6) 0.7902(3) -0.0961(3) 0.0348(13) Uani 1 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
N3 Cu1 O2 101.52(13) . .
N5 Cu1 O2 102.50(14) . .
N5 Cu1 N3 87.63(15) . .
N5 Cu1 N7 165.22(15) . 2_646
N5 Cu1 N9 88.54(16) . .
N7 Cu1 O2 92.21(14) 2_646 .
N7 Cu1 N3 88.03(15) 2_646 .
N7 Cu1 N9 93.09(16) 2_646 .
N9 Cu1 O2 89.48(13) . .
N9 Cu1 N3 168.90(14) . .
N2 Cu2 O6 103.05(13) 1_454 .
N2 Cu2 N12 165.83(14) 1_454 .
N2 Cu2 N13 88.29(15) 1_454 .
N12 Cu2 O6 91.12(13) . .
N13 Cu2 O6 101.61(14) . .
N13 Cu2 N12 88.82(15) . .
N16 Cu2 O6 89.72(13) 2_545 .
N16 Cu2 N2 88.99(15) 2_545 1_454
N16 Cu2 N12 91.14(16) 2_545 .
N16 Cu2 N13 168.67(15) 2_545 .
C11 O2 Cu1 136.7(3) . .
C49 O6 Cu2 133.2(3) . .
C2 N1 N2 111.3(3) . .
N1 N2 Cu2 121.6(2) . 1_656
C4 N2 Cu2 132.5(3) . 1_656
C4 N2 N1 105.9(3) . .
N4 N3 Cu1 118.5(3) . .
C9 N3 Cu1 131.8(3) . .
C9 N3 N4 106.2(3) . .
C7 N4 N3 111.4(4) . .
N6 N5 Cu1 120.8(3) . .
C20 N5 Cu1 133.6(3) . .
C20 N5 N6 105.6(4) . .
C22 N6 N5 111.0(4) . .
N8 N7 Cu1 114.5(3) . 2_656
C27 N7 Cu1 136.9(3) . 2_656
C27 N7 N8 106.5(4) . .
C25 N8 N7 111.7(4) . .
N10 N9 Cu1 121.3(3) . .
C30 N9 Cu1 132.7(3) . .
C30 N9 N10 105.6(3) . .
C32 N10 N9 110.6(3) . .
C35 N11 N12 110.6(4) . .
N11 N12 Cu2 114.0(3) . .
C37 N12 Cu2 136.6(3) . .
C37 N12 N11 106.2(4) . .
N14 N13 Cu2 117.8(3) . .
C40 N13 Cu2 131.9(3) . .
C40 N13 N14 107.2(4) . .
C42 N14 N13 111.2(4) . .
N16 N15 C45 112.0(4) . .
N15 N16 Cu2 120.7(3) . 2
C47 N16 Cu2 133.5(3) . 2
C47 N16 N15 105.7(4) . .
N1 C2 C1 123.3(4) . .
N1 C2 C3 107.4(4) . .
C3 C2 C1 129.2(4) . .
C2 C3 C4 105.4(4) . .
C2 C3 C8 125.9(4) . .
C4 C3 C8 128.7(4) . .
N2 C4 C3 109.9(4) . .
N2 C4 C5 121.3(4) . .
C3 C4 C5 128.8(4) . .
N4 C7 C6 121.9(4) . .
N4 C7 C8 107.1(4) . .
C8 C7 C6 130.9(4) . .
C7 C8 C3 128.3(4) . .
C7 C8 C9 105.3(4) . .
C9 C8 C3 126.4(4) . .
N3 C9 C8 109.9(4) . .
N3 C9 C10 121.8(4) . .
C8 C9 C10 128.2(4) . .
O1 C11 C12 116.6(4) . .
O2 C11 O1 124.3(4) . .
O2 C11 C12 119.0(4) . .
O3 C18 O4 123.1(5) . .
O3 C18 C17 118.2(5) . .
O4 C18 C17 118.7(5) . .
N5 C20 C19 122.0(4) . .
N5 C20 C21 110.5(4) . .
C21 C20 C19 127.4(4) . .
C20 C21 C26 127.0(4) . .
C22 C21 C20 105.3(4) . .
C22 C21 C26 127.7(4) . .
N6 C22 C21 107.7(4) . .
N6 C22 C23 122.0(4) . .
C21 C22 C23 130.2(4) . .
N8 C25 C24 121.3(4) . .
N8 C25 C26 107.3(4) . .
C26 C25 C24 131.4(4) . .
C25 C26 C21 127.5(4) . .
C25 C26 C27 105.3(4) . .
C27 C26 C21 127.2(4) . .
N7 C27 C26 109.2(4) . .
N7 C27 C28 122.9(4) . .
C26 C27 C28 127.9(4) . .
N9 C30 C29 121.4(4) . .
N9 C30 C31 110.5(4) . .
C31 C30 C29 128.1(4) . .
C30 C31 C36 128.5(4) . .
C32 C31 C30 105.7(4) . .
C32 C31 C36 125.7(4) . .
N10 C32 C31 107.6(4) . .
N10 C32 C33 122.9(4) . .
C31 C32 C33 129.5(4) . .
N11 C35 C34 121.1(5) . .
N11 C35 C36 107.8(4) . .
C36 C35 C34 131.1(5) . .
C35 C36 C31 125.8(4) . .
C35 C36 C37 104.8(4) . .
C37 C36 C31 129.4(4) . .
N12 C37 C36 110.6(4) . .
N12 C37 C38 122.4(4) . .
C36 C37 C38 126.9(4) . .
N13 C40 C39 122.5(4) . .
N13 C40 C41 109.1(4) . .
C41 C40 C39 128.3(4) . .
C40 C41 C46 127.5(4) . .
C42 C41 C40 105.4(4) . .
C42 C41 C46 127.0(4) . .
N14 C42 C41 107.0(4) . .
N14 C42 C43 121.4(4) . .
C41 C42 C43 131.6(5) . .
N15 C45 C44 122.0(4) . .
N15 C45 C46 106.3(4) . .
C46 C45 C44 131.7(4) . .
C45 C46 C41 126.7(4) . .
C47 C46 C41 128.0(4) . .
C47 C46 C45 105.3(4) . .
N16 C47 C46 110.7(4) . .
N16 C47 C48 121.5(4) . .
C46 C47 C48 127.8(4) . .
O5 C49 O6 125.7(5) . .
O5 C49 C50 115.8(5) . .
O6 C49 C50 118.5(5) . .
C51 C50 C49 111.9(4) . .
C50 C51 C52 112.9(5) . .
C53 C52 C51 114.1(5) . .
C52 C53 C54 117.2(5) . .
C55 C54 C53 114.7(5) . .
C54 C55 C56 115.3(4) . .
O7 C56 C55 119.3(5) . .
O8 C56 O7 124.7(5) . .
O8 C56 C55 116.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 2.220(3) .
Cu1 N3 2.024(4) .
Cu1 N5 1.988(4) .
Cu1 N7 1.999(4) 2_646
Cu1 N9 2.011(3) .
Cu2 O6 2.251(3) .
Cu2 N2 2.004(3) 1_454
Cu2 N12 2.029(3) .
Cu2 N13 2.020(4) .
Cu2 N16 1.999(4) 2_545
O1 C11 1.256(6) .
O2 C11 1.245(5) .
O3 C18 1.229(6) .
O4 C18 1.260(6) .
O5 C49 1.234(6) .
O6 C49 1.248(6) .
O7 C56 1.248(6) .
O8 C56 1.244(6) .
N1 N2 1.351(5) .
N1 C2 1.322(5) .
N2 Cu2 2.004(3) 1_656
N2 C4 1.327(5) .
N3 N4 1.344(5) .
N3 C9 1.328(5) .
N4 C7 1.336(6) .
N5 N6 1.367(5) .
N5 C20 1.316(6) .
N6 C22 1.320(6) .
N7 Cu1 1.999(4) 2_656
N7 N8 1.347(5) .
N7 C27 1.320(6) .
N8 C25 1.320(6) .
N9 N10 1.357(5) .
N9 C30 1.341(5) .
N10 C32 1.340(5) .
N11 N12 1.350(5) .
N11 C35 1.336(6) .
N12 C37 1.324(6) .
N13 N14 1.341(5) .
N13 C40 1.318(6) .
N14 C42 1.331(6) .
N15 N16 1.339(5) .
N15 C45 1.346(6) .
N16 Cu2 1.999(4) 2
N16 C47 1.336(6) .
C1 C2 1.489(6) .
C2 C3 1.371(6) .
C3 C4 1.389(6) .
C3 C8 1.471(6) .
C4 C5 1.473(6) .
C6 C7 1.477(7) .
C7 C8 1.372(6) .
C8 C9 1.398(6) .
C9 C10 1.482(7) .
C11 C12 1.496(7) .
C12 C13 1.491(9) .
C12 C13A 1.569(9) .
C13 C13A 0.584(15) .
C13 C14 1.529(18) .
C13 C14A 1.630(15) .
C13A C14 1.638(9) .
C14 C14A 0.986(16) .
C14 C15 1.494(18) .
C14 C15A 0.945(13) .
C14A C15 1.524(16) .
C14A C15A 1.567(17) .
C15 C15A 0.917(16) .
C15 C16 1.562(16) .
C15 C16A 1.493(15) .
C15A C16 1.548(16) .
C15A C16A 1.824(19) .
C16 C17 1.511(8) .
C16A C17 1.548(9) .
C17 C18 1.487(7) .
C19 C20 1.477(7) .
C20 C21 1.392(7) .
C21 C22 1.368(6) .
C21 C26 1.468(6) .
C22 C23 1.506(6) .
C24 C25 1.479(7) .
C25 C26 1.368(6) .
C26 C27 1.410(6) .
C27 C28 1.474(7) .
C29 C30 1.479(6) .
C30 C31 1.376(6) .
C31 C32 1.372(6) .
C31 C36 1.469(6) .
C32 C33 1.486(6) .
C34 C35 1.477(7) .
C35 C36 1.374(7) .
C36 C37 1.390(6) .
C37 C38 1.493(7) .
C39 C40 1.486(6) .
C40 C41 1.405(6) .
C41 C42 1.375(6) .
C41 C46 1.467(6) .
C42 C43 1.460(7) .
C44 C45 1.467(7) .
C45 C46 1.388(6) .
C46 C47 1.385(6) .
C47 C48 1.478(6) .
C49 C50 1.523(7) .
C50 C51 1.508(7) .
C51 C52 1.523(7) .
C52 C53 1.498(7) .
C53 C54 1.508(7) .
C54 C55 1.500(7) .
C55 C56 1.503(7) .
