#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:53:30 +0100 (jue 28 de nov de 2019) $
#$Revision: 244347 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/87/7238780.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_7238780
loop_
_publ_author_name
'Wu, Jin-Ji'
'Cao, Man-Li'
'Zhang, Jian-Yong'
'Ye, Bao-Hui'
_publ_section_title
;
 A nanocomposite gel based on 1D coordination polymers and nanoclusters
 reversibly gelate water upon heating
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              12718
_journal_paper_doi               10.1039/c2ra22549b
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C132 H116 Cu18 N41 O50'
_chemical_formula_weight         4220.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                113.4000(10)
_cell_angle_beta                 106.9600(10)
_cell_angle_gamma                100.2810(10)
_cell_formula_units_Z            1
_cell_length_a                   14.7198(7)
_cell_length_b                   19.2788(9)
_cell_length_c                   20.2209(10)
_cell_measurement_reflns_used    18423
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.20
_cell_volume                     4745.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37078
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.049
_exptl_absorpt_correction_T_max  0.7486
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2117
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         18423
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0450
_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)+(0.0827P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1307
_reflns_number_gt                13902
_reflns_number_total             18423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ra22549b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_hydrogen_treatment' value 'CONSTR' was changed
to 'constr' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238780
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.11748(3) 0.98103(3) 0.23787(3) 0.02540(11) Uani 1 1 d . . .
Cu2 Cu -0.02374(3) 0.91159(3) 0.31781(3) 0.02577(11) Uani 1 1 d . . .
Cu3 Cu -0.39647(3) 0.83196(3) -0.01938(3) 0.02914(11) Uani 1 1 d . . .
Cu4 Cu -0.34702(3) 0.68301(3) -0.00050(3) 0.02602(11) Uani 1 1 d . . .
Cu5 Cu -0.22160(3) 0.74164(3) -0.09428(3) 0.02692(11) Uani 1 1 d . . .
Cu6 Cu -0.06762(3) 1.06097(3) 0.29883(3) 0.02758(11) Uani 1 1 d . . .
Cu7 Cu -0.00192(3) 0.80289(3) 0.06293(3) 0.02608(11) Uani 1 1 d . . .
Cu8 Cu 0.19491(3) 0.93075(3) 0.07814(3) 0.02752(11) Uani 1 1 d . . .
Cu9 Cu 0.01798(4) 0.80088(3) -0.10644(3) 0.03125(12) Uani 1 1 d . . .
O8 O -0.29602(17) 0.77716(14) -0.00959(14) 0.0246(5) Uani 1 1 d . . .
H8B H -0.2395 0.8152 0.0427 0.030 Uiso 1 1 calc R . .
C35 C 0.1464(3) 1.3085(2) 0.2547(2) 0.0298(8) Uani 1 1 d . . .
O1 O -0.12226(17) 0.82845(14) 0.11962(14) 0.0266(5) Uani 1 1 d . . .
O9 O -0.02274(17) 0.96816(14) 0.25759(14) 0.0252(5) Uani 1 1 d . . .
H9B H -0.0774 0.9303 0.2044 0.030 Uiso 1 1 calc R . .
O6 O -0.07926(18) 0.80571(15) -0.03129(14) 0.0279(5) Uani 1 1 d . . .
H6B H -0.0799 0.8620 -0.0106 0.033 Uiso 1 1 calc R . .
O5 O 0.07049(17) 0.91832(14) 0.12273(14) 0.0252(5) Uani 1 1 d . . .
H5B H 0.0238 0.9429 0.1007 0.030 Uiso 1 1 calc R . .
C48 C -0.3589(3) 0.9594(2) -0.2261(2) 0.0270(8) Uani 1 1 d . . .
O12 O 0.13691(19) 0.89578(15) 0.26145(15) 0.0318(6) Uani 1 1 d . . .
O20 O -0.47479(19) 0.63844(15) -0.09203(15) 0.0335(6) Uani 1 1 d . . .
O16 O -0.16860(18) 1.03558(15) 0.35026(15) 0.0316(6) Uani 1 1 d . . .
O22 O 0.06716(19) 1.00742(15) 0.41768(15) 0.0329(6) Uani 1 1 d . . .
O15 O -0.21147(19) 0.65015(15) -0.07828(15) 0.0318(6) Uani 1 1 d . . .
O19 O -0.48773(19) 0.80673(16) 0.03917(16) 0.0331(6) Uani 1 1 d . . .
O23 O 0.05026(19) 1.11198(15) 0.39675(15) 0.0336(6) Uani 1 1 d . . .
O18 O -0.41763(19) 0.73296(14) 0.08569(15) 0.0309(6) Uani 1 1 d . . .
N5 N -0.0026(2) 0.84139(19) 0.36905(18) 0.0298(7) Uani 1 1 d . . .
N20 N -0.3057(2) 1.03766(19) -0.18283(19) 0.0303(7) Uani 1 1 d . . .
O3 O -0.02134(19) 1.03285(15) 0.12297(15) 0.0341(6) Uani 1 1 d . . .
O14 O -0.0529(2) 0.68472(15) 0.00665(16) 0.0367(6) Uani 1 1 d . . .
N2 N -0.2232(2) 0.70938(17) 0.09506(17) 0.0260(7) Uani 1 1 d . . .
N4 N -0.0980(2) 0.79995(18) 0.22134(17) 0.0262(7) Uani 1 1 d . . .
O17 O -0.16727(18) 0.91446(15) 0.33401(15) 0.0311(6) Uani 1 1 d . . .
N10 N -0.0602(2) 1.17228(19) 0.30814(19) 0.0324(7) Uani 1 1 d . . .
O21 O -0.4927(2) 0.73953(16) -0.11764(16) 0.0378(7) Uani 1 1 d . . .
N6 N -0.4413(2) 0.90541(19) -0.06345(19) 0.0297(7) Uani 1 1 d . . .
N11 N 0.2327(2) 1.06131(18) 0.34440(18) 0.0290(7) Uani 1 1 d . . .
N16 N -0.3442(2) 0.66607(18) -0.19603(18) 0.0325(7) Uani 1 1 d . . .
N19 N -0.2462(2) 0.94777(18) -0.12366(18) 0.0271(7) Uani 1 1 d . . .
N14 N 0.0619(2) 1.16790(18) 0.18450(17) 0.0278(7) Uani 1 1 d . . .
O2 O -0.25606(19) 0.89904(15) 0.16451(15) 0.0326(6) Uani 1 1 d . . .
N12 N 0.1181(2) 1.08417(18) 0.23576(18) 0.0261(7) Uani 1 1 d . . .
N13 N 0.2014(2) 1.22483(18) 0.30785(19) 0.0316(7) Uani 1 1 d . . .
N1 N -0.3686(2) 0.57499(17) -0.00467(18) 0.0273(7) Uani 1 1 d . . .
O13 O 0.0776(2) 0.78311(16) 0.14626(15) 0.0346(6) Uani 1 1 d . . .
N17 N -0.2558(2) 0.81962(18) -0.13198(18) 0.0274(7) Uani 1 1 d . . .
C32 C 0.1884(3) 1.1505(2) 0.2969(2) 0.0280(8) Uani 1 1 d . . .
C59 C -0.5233(3) 0.6683(2) -0.1296(2) 0.0343(9) Uani 1 1 d . . .
N8 N -0.2621(2) 1.07958(18) 0.11639(19) 0.0291(7) Uani 1 1 d . . .
O4 O -0.1300(2) 0.93398(16) -0.03152(17) 0.0398(7) Uani 1 1 d . . .
N9 N -0.1821(2) 1.02992(17) 0.19920(18) 0.0275(7) Uani 1 1 d . . .
O10 O 0.1096(2) 0.74431(18) -0.08160(19) 0.0508(8) Uani 1 1 d . . .
N18 N -0.3734(2) 0.82946(19) -0.23389(18) 0.0293(7) Uani 1 1 d . . .
C45 C -0.3353(3) 0.7892(2) -0.1990(2) 0.0283(8) Uani 1 1 d . . .
C6 C -0.2283(3) 0.6537(2) 0.1187(2) 0.0252(8) Uani 1 1 d . . .
O7 O 0.10902(19) 0.90318(15) -0.02476(15) 0.0320(6) Uani 1 1 d . . .
H7B H 0.1477 0.9184 -0.0440 0.048 Uiso 1 1 d R . .
C8 C -0.1117(3) 0.7394(2) 0.2380(2) 0.0282(8) Uani 1 1 d . . .
N7 N -0.3092(2) 0.93932(18) 0.07263(18) 0.0283(7) Uani 1 1 d . . .
C20 C -0.2496(3) 0.9522(2) 0.1469(2) 0.0277(8) Uani 1 1 d . . .
C1 C -0.4370(3) 0.5046(2) -0.0631(2) 0.0316(9) Uani 1 1 d . . .
H1A H -0.4813 0.5032 -0.1088 0.038 Uiso 1 1 calc R . .
C19 C -0.3149(3) 1.0027(2) 0.0625(2) 0.0297(8) Uani 1 1 d . . .
C34 C 0.1368(3) 1.2290(2) 0.2488(2) 0.0295(8) Uani 1 1 d . . .
C47 C -0.3253(3) 0.9086(2) -0.1925(2) 0.0268(8) Uani 1 1 d . . .
C18 C -0.3894(3) 0.9849(2) -0.0146(2) 0.0301(8) Uani 1 1 d . . .
C31 C 0.2569(3) 1.1376(2) 0.3578(2) 0.0301(8) Uani 1 1 d . . .
N3 N -0.1711(2) 0.66402(18) 0.18804(19) 0.0312(7) Uani 1 1 d . . .
C3 C -0.3838(3) 0.4349(2) 0.0065(2) 0.0365(9) Uani 1 1 d . . .
H3A H -0.3901 0.3866 0.0098 0.044 Uiso 1 1 calc R . .
C21 C -0.1947(3) 1.0886(2) 0.1821(2) 0.0288(8) Uani 1 1 d . . .
C53 C -0.4682(3) 0.7793(2) 0.0868(2) 0.0290(8) Uani 1 1 d . . .
C57 C 0.0883(3) 1.0815(2) 0.4389(2) 0.0314(9) Uani 1 1 d . . .
C63 C -0.1389(3) 0.6341(2) -0.0430(2) 0.0316(9) Uani 1 1 d . . .
C17 C -0.4087(3) 1.0431(2) -0.0349(2) 0.0353(9) Uani 1 1 d . . .
H17A H -0.3716 1.0983 0.0003 0.042 Uiso 1 1 calc R . .
C15 C -0.5359(3) 0.9390(3) -0.1571(2) 0.0360(9) Uani 1 1 d . . .
H15A H -0.5875 0.9218 -0.2070 0.043 Uiso 1 1 calc R . .
O11 O 0.1996(3) 0.82144(19) 0.04708(19) 0.0631(10) Uani 1 1 d . . .
C58 C 0.1657(3) 1.1391(2) 0.5208(2) 0.0375(9) Uani 1 1 d . . .
H58A H 0.1891 1.1091 0.5476 0.056 Uiso 1 1 calc R . .
H58B H 0.1354 1.1748 0.5501 0.056 Uiso 1 1 calc R . .
H58C H 0.2229 1.1711 0.5181 0.056 Uiso 1 1 calc R . .
C14 C -0.5133(3) 0.8830(2) -0.1336(2) 0.0320(9) Uani 1 1 d . . .
H14A H -0.5498 0.8275 -0.1682 0.038 Uiso 1 1 calc R . .
C55 C -0.2050(3) 0.9689(2) 0.3467(2) 0.0322(9) Uani 1 1 d . . .
C61 C 0.1212(3) 0.8220(2) 0.2201(2) 0.0304(8) Uani 1 1 d . . .
C33 C 0.0486(3) 1.0918(2) 0.1783(2) 0.0287(8) Uani 1 1 d . . .
C7 C -0.1464(3) 0.7816(2) 0.1445(2) 0.0263(8) Uani 1 1 d . . .
C62 C 0.1564(3) 0.7769(3) 0.2628(2) 0.0403(10) Uani 1 1 d . . .
H62A H 0.1415 0.7211 0.2245 0.060 Uiso 1 1 calc R . .
H62B H 0.1213 0.7783 0.2975 0.060 Uiso 1 1 calc R . .
H62C H 0.2292 0.8020 0.2943 0.060 Uiso 1 1 calc R . .
C12 C 0.0591(4) 0.8129(3) 0.4748(3) 0.0465(11) Uani 1 1 d . . .
H12A H 0.0997 0.8321 0.5287 0.056 Uiso 1 1 calc R . .
C36 C 0.2188(3) 1.3792(2) 0.3186(3) 0.0414(10) Uani 1 1 d . . .
H36A H 0.2655 1.3777 0.3614 0.050 Uiso 1 1 calc R . .
C2 C -0.4455(3) 0.4336(2) -0.0593(3) 0.0356(9) Uani 1 1 d . . .
H2A H -0.4940 0.3845 -0.1022 0.043 Uiso 1 1 calc R . .
C49 C -0.4422(3) 0.9276(3) -0.2971(2) 0.0341(9) Uani 1 1 d . . .
H49A H -0.4799 0.8719 -0.3258 0.041 Uiso 1 1 calc R . .
C28 C 0.3718(3) 1.1039(2) 0.4653(2) 0.0389(10) Uani 1 1 d . . .
H28A H 0.4095 1.0910 0.5029 0.047 Uiso 1 1 calc R . .
C23 C -0.1321(3) 1.2385(2) 0.2390(3) 0.0403(10) Uani 1 1 d . . .
H23A H -0.1799 1.2350 0.1935 0.048 Uiso 1 1 calc R . .
C65 C 0.1795(3) 0.7632(2) -0.0184(3) 0.0384(10) Uani 1 1 d . . .
C50 C -0.4682(3) 0.9798(3) -0.3243(3) 0.0401(10) Uani 1 1 d . . .
H50A H -0.5242 0.9602 -0.3726 0.048 Uiso 1 1 calc R . .
C44 C -0.3858(3) 0.7013(2) -0.2375(2) 0.0311(8) Uani 1 1 d . . .
C52 C -0.3319(3) 1.0875(3) -0.2102(3) 0.0368(9) Uani 1 1 d . . .
H52A H -0.2941 1.1432 -0.1801 0.044 Uiso 1 1 calc R . .
C4 C -0.3113(3) 0.5067(2) 0.0690(2) 0.0342(9) Uani 1 1 d . . .
H4A H -0.2680 0.5089 0.1156 0.041 Uiso 1 1 calc R . .
N15 N 0.0789(3) 1.30789(19) 0.1928(2) 0.0380(8) Uani 1 1 d . . .
C13 C 0.0532(3) 0.8662(3) 0.4453(2) 0.0359(9) Uani 1 1 d . . .
H13A H 0.0893 0.9217 0.4797 0.043 Uiso 1 1 calc R . .
C22 C -0.1269(3) 1.1706(2) 0.2446(2) 0.0320(9) Uani 1 1 d . . .
C5 C -0.3054(3) 0.5753(2) 0.0598(2) 0.0283(8) Uani 1 1 d . . .
C30 C 0.3385(3) 1.1994(3) 0.4228(2) 0.0390(10) Uani 1 1 d . . .
H30A H 0.3537 1.2525 0.4298 0.047 Uiso 1 1 calc R . .
C40 C -0.3869(3) 0.5859(2) -0.2267(2) 0.0381(9) Uani 1 1 d . . .
H40A H -0.3586 0.5602 -0.1985 0.046 Uiso 1 1 calc R . .
C9 C -0.0542(3) 0.7618(2) 0.3213(2) 0.0316(8) Uani 1 1 d . . .
C38 C 0.1530(4) 1.4511(3) 0.2565(3) 0.0534(12) Uani 1 1 d . . .
H38A H 0.1541 1.5004 0.2562 0.064 Uiso 1 1 calc R . .
C54 C -0.5081(4) 0.8022(3) 0.1477(3) 0.0449(11) Uani 1 1 d . . .
H54A H -0.5469 0.8373 0.1418 0.067 Uiso 1 1 calc R . .
H54B H -0.4521 0.8308 0.1997 0.067 Uiso 1 1 calc R . .
H54C H -0.5520 0.7540 0.1424 0.067 Uiso 1 1 calc R . .
C26 C 0.0031(3) 1.2440(2) 0.3678(3) 0.0401(10) Uani 1 1 d . . .
H26A H 0.0506 1.2461 0.4126 0.048 Uiso 1 1 calc R . .
C46 C -0.2065(3) 0.9028(2) -0.0917(2) 0.0300(8) Uani 1 1 d . . .
C42 C -0.5118(4) 0.5761(3) -0.3396(3) 0.0575(13) Uani 1 1 d . . .
H42A H -0.5688 0.5455 -0.3883 0.069 Uiso 1 1 calc R . .
C64 C -0.1578(3) 0.5484(2) -0.0613(3) 0.0467(11) Uani 1 1 d . . .
H64A H -0.2267 0.5161 -0.1008 0.070 Uiso 1 1 calc R . .
H64B H -0.1495 0.5442 -0.0133 0.070 Uiso 1 1 calc R . .
H64C H -0.1098 0.5287 -0.0819 0.070 Uiso 1 1 calc R . .
C60 C -0.6271(3) 0.6163(3) -0.1916(3) 0.0540(13) Uani 1 1 d . . .
H60A H -0.6562 0.6463 -0.2162 0.081 Uiso 1 1 calc R . .
H60B H -0.6697 0.6000 -0.1674 0.081 Uiso 1 1 calc R . .
H60C H -0.6233 0.5685 -0.2316 0.081 Uiso 1 1 calc R . .
C11 C 0.0061(4) 0.7314(3) 0.4262(3) 0.0522(12) Uani 1 1 d . . .
H11A H 0.0096 0.6943 0.4460 0.063 Uiso 1 1 calc R . .
C51 C -0.4124(3) 1.0599(3) -0.2810(3) 0.0423(10) Uani 1 1 d . . .
H51A H -0.4289 1.0963 -0.2993 0.051 Uiso 1 1 calc R . .
C43 C -0.4679(3) 0.6588(3) -0.3088(2) 0.0444(11) Uani 1 1 d . . .
H43A H -0.4944 0.6854 -0.3366 0.053 Uiso 1 1 calc R . .
C25 C 0.0019(3) 1.3149(3) 0.3664(3) 0.0477(11) Uani 1 1 d . . .
H25A H 0.0473 1.3649 0.4099 0.057 Uiso 1 1 calc R . .
C16 C -0.4829(3) 1.0192(3) -0.1073(3) 0.0368(10) Uani 1 1 d . . .
H16A H -0.4972 1.0580 -0.1227 0.044 Uiso 1 1 calc R . .
C29 C 0.3977(3) 1.1820(3) 0.4776(2) 0.0423(10) Uani 1 1 d . . .
H29A H 0.4547 1.2229 0.5226 0.051 Uiso 1 1 calc R . .
C24 C -0.0664(4) 1.3122(3) 0.3009(3) 0.0508(12) Uani 1 1 d . . .
H24A H -0.0680 1.3602 0.2986 0.061 Uiso 1 1 calc R . .
C41 C -0.4701(4) 0.5398(3) -0.2973(3) 0.0512(12) Uani 1 1 d . . .
H41A H -0.4985 0.4837 -0.3166 0.061 Uiso 1 1 calc R . .
C10 C -0.0517(4) 0.7060(3) 0.3481(3) 0.0491(12) Uani 1 1 d . . .
H10A H -0.0894 0.6508 0.3131 0.059 Uiso 1 1 calc R . .
C39 C 0.0815(4) 1.3788(2) 0.1935(3) 0.0426(10) Uani 1 1 d . . .
H39A H 0.0339 1.3793 0.1504 0.051 Uiso 1 1 calc R . .
C56 C -0.2998(3) 0.9574(3) 0.3625(3) 0.0500(12) Uani 1 1 d . . .
H56A H -0.3219 0.9039 0.3577 0.075 Uiso 1 1 calc R . .
H56B H -0.3531 0.9626 0.3243 0.075 Uiso 1 1 calc R . .
H56C H -0.2855 0.9982 0.4158 0.075 Uiso 1 1 calc R . .
C37 C 0.2218(4) 1.4504(3) 0.3190(3) 0.0509(12) Uani 1 1 d . . .
H37A H 0.2710 1.4991 0.3620 0.061 Uiso 1 1 calc R . .
C66 C 0.2437(4) 0.7102(3) -0.0210(3) 0.0628(15) Uani 1 1 d . . .
H66A H 0.2950 0.7303 0.0320 0.094 Uiso 1 1 calc R . .
H66B H 0.2767 0.7105 -0.0566 0.094 Uiso 1 1 calc R . .
H66C H 0.2011 0.6553 -0.0400 0.094 Uiso 1 1 calc R . .
C27 C 0.2901(3) 1.0445(2) 0.3975(2) 0.0336(9) Uani 1 1 d . . .
H27A H 0.2744 0.9906 0.3884 0.040 Uiso 1 1 calc R . .
O15W O 0.5332(8) 1.0433(6) 0.5587(6) 0.108(3) Uiso 0.50 1 d PD A 1
O16W O 0.6171(9) 1.1521(7) 0.5723(7) 0.127(4) Uiso 0.50 1 d PD A 1
O17W O 0.6173(11) 1.0381(9) 0.4908(8) 0.153(5) Uiso 0.50 1 d PD A 1
N2W N 0.5926(7) 1.0748(6) 0.5405(5) 0.041(2) Uiso 0.50 1 d PD A 1
O21W O 0.6313(6) 1.1036(6) 0.5525(5) 0.068(2) Uani 0.50 1 d P B 2
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_1
_geom_angle_site_symmetry_3
O12 Cu1 O5 96.98(11) . .
O12 Cu1 N12 168.36(12) . .
O5 Cu1 N12 93.60(11) . .
O12 Cu1 N11 88.77(12) . .
O5 Cu1 N11 148.70(11) . .
N12 Cu1 N11 79.65(12) . .
O12 Cu1 O9 90.32(10) . .
O5 Cu1 O9 103.80(9) . .
N12 Cu1 O9 91.86(10) . .
N11 Cu1 O9 106.93(10) . .
O9 Cu2 O22 93.08(10) . .
O9 Cu2 N5 166.11(12) . .
O22 Cu2 N5 90.49(12) . .
O9 Cu2 N4 95.00(11) . .
O22 Cu2 N4 167.78(12) . .
N5 Cu2 N4 79.56(12) . .
O9 Cu2 O17 101.01(10) . .
O22 Cu2 O17 97.16(10) . .
N5 Cu2 O17 91.84(11) . .
N4 Cu2 O17 90.29(11) . .
O21 Cu3 O8 92.35(11) . .
O21 Cu3 N7 168.86(12) . .
O8 Cu3 N7 97.04(11) . .
O21 Cu3 N6 89.05(12) . .
O8 Cu3 N6 142.24(11) . .
N7 Cu3 N6 79.86(13) . .
O21 Cu3 O19 89.56(11) . .
O8 Cu3 O19 107.35(10) . .
N7 Cu3 O19 93.34(11) . .
N6 Cu3 O19 110.39(11) . .
O8 Cu4 O20 95.01(10) . .
O8 Cu4 N1 162.13(11) . .
O20 Cu4 N1 89.73(11) . .
O8 Cu4 N2 95.88(11) . .
O20 Cu4 N2 169.05(11) . .
N1 Cu4 N2 79.54(12) . .
O8 Cu4 O18 100.09(9) . .
O20 Cu4 O18 93.06(10) . .
N1 Cu4 O18 96.84(10) . .
N2 Cu4 O18 86.11(11) . .
O15 Cu5 O6 95.26(11) . .
O15 Cu5 N17 168.17(12) . .
O6 Cu5 N17 95.15(11) . .
O15 Cu5 N16 88.38(12) . .
O6 Cu5 N16 154.72(12) . .
N17 Cu5 N16 79.81(13) . .
O15 Cu5 O8 90.53(10) . .
O6 Cu5 O8 104.68(9) . .
N17 Cu5 O8 92.25(10) . .
N16 Cu5 O8 100.29(11) . .
O23 Cu6 O9 90.79(11) . .
O23 Cu6 N9 168.55(12) . .
O9 Cu6 N9 97.05(11) . .
O23 Cu6 N10 89.00(12) . .
O9 Cu6 N10 144.56(11) . .
N9 Cu6 N10 79.76(12) . .
O23 Cu6 O16 93.85(11) . .
O9 Cu6 O16 109.02(10) . .
N9 Cu6 O16 91.47(11) . .
N10 Cu6 O16 106.35(11) . .
O6 Cu7 O5 94.58(10) . .
O6 Cu7 O13 170.42(11) . .
O5 Cu7 O13 92.96(11) . .
O6 Cu7 O14 90.76(11) . .
O5 Cu7 O14 170.63(11) . .
O13 Cu7 O14 81.00(11) . .
O6 Cu7 O1 93.44(9) . .
O5 Cu7 O1 87.27(9) . .
O13 Cu7 O1 92.82(10) . .
O14 Cu7 O1 100.12(10) . .
O7 Cu8 O11 92.98(12) . .
O7 Cu8 N20 170.67(11) . 2_575
O11 Cu8 N20 85.91(13) . 2_575
O7 Cu8 N19 98.79(12) . 2_575
O11 Cu8 N19 158.66(15) . 2_575
N20 Cu8 N19 79.60(12) 2_575 2_575
O7 Cu8 O5 95.98(10) . .
O11 Cu8 O5 96.80(13) . .
N20 Cu8 O5 93.35(10) 2_575 .
N19 Cu8 O5 99.59(10) 2_575 .
O7 Cu9 O10 93.91(12) . .
O7 Cu9 N15 179.74(13) . 2_575
O10 Cu9 N15 86.06(14) . 2_575
O7 Cu9 N14 100.44(12) . 2_575
O10 Cu9 N14 148.98(13) . 2_575
N15 Cu9 N14 79.71(13) 2_575 2_575
O7 Cu9 O6 88.71(10) . .
O10 Cu9 O6 106.58(12) . .
N15 Cu9 O6 91.05(11) 2_575 .
N14 Cu9 O6 101.14(10) 2_575 .
Cu4 O8 Cu3 110.93(11) . .
Cu4 O8 Cu5 106.71(10) . .
Cu3 O8 Cu5 122.87(11) . .
N15 C35 C36 122.3(4) . .
N15 C35 C34 114.3(3) . .
C36 C35 C34 123.4(4) . .
C7 O1 Cu7 113.7(2) . .
Cu2 O9 Cu6 110.20(11) . .
Cu2 O9 Cu1 109.37(11) . .
Cu6 O9 Cu1 121.32(11) . .
Cu7 O6 Cu5 122.22(12) . .
Cu7 O6 Cu9 108.86(11) . .
Cu5 O6 Cu9 113.79(11) . .
Cu7 O5 Cu1 123.63(12) . .
Cu7 O5 Cu8 102.16(10) . .
Cu1 O5 Cu8 113.85(10) . .
N20 C48 C49 122.8(3) . .
N20 C48 C47 115.3(3) . .
C49 C48 C47 121.9(3) . .
C61 O12 Cu1 134.2(3) . .
C59 O20 Cu4 133.5(3) . .
C55 O16 Cu6 126.5(2) . .
C57 O22 Cu2 132.2(3) . .
C63 O15 Cu5 133.6(2) . .
C53 O19 Cu3 126.9(2) . .
C57 O23 Cu6 128.7(2) . .
C53 O18 Cu4 127.2(2) . .
C13 N5 C9 118.0(3) . .
C13 N5 Cu2 126.6(3) . .
C9 N5 Cu2 115.3(2) . .
C48 N20 C52 118.5(3) . .
C48 N20 Cu8 114.9(2) . 2_575
C52 N20 Cu8 126.5(3) . 2_575
C63 O14 Cu7 132.4(3) . .
C6 N2 C7 117.2(3) . .
C6 N2 Cu4 114.1(2) . .
C7 N2 Cu4 127.5(2) . .
C8 N4 C7 116.7(3) . .
C8 N4 Cu2 114.7(2) . .
C7 N4 Cu2 127.9(2) . .
C55 O17 Cu2 129.8(2) . .
C26 N10 C22 117.8(4) . .
C26 N10 Cu6 127.8(3) . .
C22 N10 Cu6 114.3(3) . .
C59 O21 Cu3 126.5(3) . .
C14 N6 C18 118.5(3) . .
C14 N6 Cu3 127.2(3) . .
C18 N6 Cu3 114.3(3) . .
C31 N11 C27 118.3(3) . .
C31 N11 Cu1 114.5(3) . .
C27 N11 Cu1 127.0(3) . .
C40 N16 C44 117.5(3) . .
C40 N16 Cu5 127.5(3) . .
C44 N16 Cu5 114.9(2) . .
C47 N19 C46 117.7(3) . .
C47 N19 Cu8 115.1(2) . 2_575
C46 N19 Cu8 127.2(2) . 2_575
C34 N14 C33 117.1(3) . .
C34 N14 Cu9 114.6(3) . 2_575
C33 N14 Cu9 128.3(2) . 2_575
C32 N12 C33 118.0(3) . .
C32 N12 Cu1 116.5(3) . .
C33 N12 Cu1 125.4(2) . .
C32 N13 C34 113.6(3) . .
C1 N1 C5 117.8(3) . .
C1 N1 Cu4 127.4(3) . .
C5 N1 Cu4 114.8(2) . .
C61 O13 Cu7 135.5(2) . .
C45 N17 C46 117.8(3) . .
C45 N17 Cu5 116.1(2) . .
C46 N17 Cu5 126.0(3) . .
N12 C32 N13 126.3(4) . .
N12 C32 C31 114.7(3) . .
N13 C32 C31 118.9(3) . .
O20 C59 O21 125.3(4) . .
O20 C59 C60 117.7(4) . .
O21 C59 C60 117.0(4) . .
C21 N8 C19 113.7(3) . .
C21 N9 C20 118.3(3) . .
C21 N9 Cu6 116.8(2) . .
C20 N9 Cu6 124.9(2) . .
C65 O10 Cu9 130.2(3) . .
C45 N18 C47 113.3(3) . .
N17 C45 N18 126.6(3) . .
N17 C45 C44 115.2(3) . .
N18 C45 C44 118.2(3) . .
N3 C6 N2 125.7(3) . .
N3 C6 C5 120.0(3) . .
N2 C6 C5 114.3(3) . .
Cu8 O7 Cu9 128.11(14) . .
N3 C8 N4 126.4(3) . .
N3 C8 C9 119.0(3) . .
N4 C8 C9 114.6(3) . .
C19 N7 C20 118.5(3) . .
C19 N7 Cu3 116.4(3) . .
C20 N7 Cu3 124.9(2) . .
O2 C20 N7 121.8(3) . .
O2 C20 N9 122.3(3) . .
N7 C20 N9 115.8(3) . .
N1 C1 C2 122.4(4) . .
N7 C19 N8 125.7(4) . .
N7 C19 C18 115.5(3) . .
N8 C19 C18 118.7(3) . .
N13 C34 N14 126.7(4) . .
N13 C34 C35 117.7(3) . .
N14 C34 C35 115.6(3) . .
N19 C47 N18 126.7(3) . .
N19 C47 C48 114.9(3) . .
N18 C47 C48 118.3(3) . .
N6 C18 C17 122.3(4) . .
N6 C18 C19 113.8(3) . .
C17 C18 C19 123.9(4) . .
N11 C31 C30 123.3(4) . .
N11 C31 C32 114.4(3) . .
C30 C31 C32 122.3(4) . .
C6 N3 C8 113.5(3) . .
C2 C3 C4 120.4(4) . .
N8 C21 N9 126.0(3) . .
N8 C21 C22 119.1(3) . .
N9 C21 C22 114.9(3) . .
O18 C53 O19 125.1(3) . .
O18 C53 C54 117.3(4) . .
O19 C53 C54 117.6(3) . .
O22 C57 O23 125.7(4) . .
O22 C57 C58 117.5(4) . .
O23 C57 C58 116.8(3) . .
O15 C63 O14 125.2(3) . .
O15 C63 C64 116.6(3) . .
O14 C63 C64 118.2(4) . .
C16 C17 C18 118.6(4) . .
C16 C15 C14 119.4(4) . .
C65 O11 Cu8 132.5(3) . .
N6 C14 C15 121.6(4) . .
O17 C55 O16 125.1(3) . .
O17 C55 C56 118.6(4) . .
O16 C55 C56 116.2(4) . .
O13 C61 O12 125.4(4) . .
O13 C61 C62 117.4(3) . .
O12 C61 C62 117.3(4) . .
O3 C33 N12 120.5(3) . .
O3 C33 N14 121.4(3) . .
N12 C33 N14 118.0(3) . .
O1 C7 N4 121.5(3) . .
O1 C7 N2 120.5(3) . .
N4 C7 N2 117.9(3) . .
C13 C12 C11 120.4(4) . .
C37 C36 C35 119.3(4) . .
C3 C2 C1 119.4(4) . .
C50 C49 C48 118.0(4) . .
C29 C28 C27 119.6(4) . .
C22 C23 C24 118.7(4) . .
O10 C65 O11 125.6(4) . .
O10 C65 C66 116.9(4) . .
O11 C65 C66 117.5(4) . .
C51 C50 C49 119.4(4) . .
N16 C44 C43 122.8(4) . .
N16 C44 C45 113.9(3) . .
C43 C44 C45 123.3(4) . .
N20 C52 C51 121.8(4) . .
C3 C4 C5 116.7(4) . .
C35 N15 C39 118.5(4) . .
C35 N15 Cu9 115.8(3) . 2_575
C39 N15 Cu9 125.8(3) . 2_575
N5 C13 C12 121.7(4) . .
N10 C22 C23 123.0(4) . .
N10 C22 C21 113.9(3) . .
C23 C22 C21 123.1(4) . .
N1 C5 C4 123.2(3) . .
N1 C5 C6 114.5(3) . .
C4 C5 C6 122.3(3) . .
C31 C30 C29 118.4(4) . .
N16 C40 C41 122.8(4) . .
N5 C9 C10 122.7(4) . .
N5 C9 C8 114.5(3) . .
C10 C9 C8 122.8(4) . .
C37 C38 C39 119.6(4) . .
N10 C26 C25 122.4(4) . .
O4 C46 N19 121.5(3) . .
O4 C46 N17 120.8(3) . .
N19 C46 N17 117.7(3) . .
C41 C42 C43 118.4(4) . .
C10 C11 C12 117.9(4) . .
C50 C51 C52 119.5(4) . .
C44 C43 C42 119.1(4) . .
C24 C25 C26 119.2(4) . .
C15 C16 C17 119.6(4) . .
C28 C29 C30 118.7(4) . .
C25 C24 C23 119.0(4) . .
C40 C41 C42 119.4(4) . .
C11 C10 C9 119.3(4) . .
N15 C39 C38 121.0(4) . .
C36 C37 C38 119.4(4) . .
N11 C27 C28 121.7(4) . .
O17W N2W O15W 122.6(13) . .
O17W N2W O16W 122.2(12) . .
O15W N2W O16W 114.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.929(3) .
Cu1 O5 1.971(2) .
Cu1 N12 2.004(3) .
Cu1 N11 2.048(3) .
Cu1 O9 2.204(2) .
Cu2 O9 1.932(2) .
Cu2 O22 1.965(3) .
Cu2 N5 2.019(3) .
Cu2 N4 2.053(3) .
Cu2 O17 2.237(2) .
Cu3 O21 1.943(3) .
Cu3 O8 1.973(2) .
Cu3 N7 1.998(3) .
Cu3 N6 2.056(3) .
Cu3 O19 2.144(3) .
Cu4 O8 1.937(2) .
Cu4 O20 1.957(3) .
Cu4 N1 2.013(3) .
Cu4 N2 2.037(3) .
Cu4 O18 2.264(3) .
Cu5 O15 1.938(3) .
Cu5 O6 1.951(2) .
Cu5 N17 2.012(3) .
Cu5 N16 2.032(3) .
Cu5 O8 2.243(2) .
Cu6 O23 1.934(3) .
Cu6 O9 1.973(2) .
Cu6 N9 1.990(3) .
Cu6 N10 2.058(3) .
Cu6 O16 2.139(3) .
Cu7 O6 1.941(2) .
Cu7 O5 1.953(2) .
Cu7 O13 1.968(3) .
Cu7 O14 1.970(3) .
Cu7 O1 2.396(2) .
Cu8 O7 1.886(3) .
Cu8 O11 1.966(3) .
Cu8 N20 2.030(3) 2_575
Cu8 N19 2.038(3) 2_575
Cu8 O5 2.281(2) .
Cu9 O7 1.895(3) .
Cu9 O10 1.955(3) .
Cu9 N15 2.013(3) 2_575
Cu9 N14 2.040(3) 2_575
Cu9 O6 2.360(2) .
C35 N15 1.345(5) .
C35 C36 1.393(6) .
C35 C34 1.468(5) .
O1 C7 1.243(4) .
C48 N20 1.337(5) .
C48 C49 1.395(5) .
C48 C47 1.472(5) .
O12 C61 1.265(4) .
O20 C59 1.263(5) .
O16 C55 1.265(5) .
O22 C57 1.264(5) .
O15 C63 1.263(5) .
O19 C53 1.260(4) .
O23 C57 1.274(5) .
O18 C53 1.258(4) .
N5 C13 1.348(5) .
N5 C9 1.358(5) .
N20 C52 1.344(5) .
N20 Cu8 2.030(3) 2_575
O3 C33 1.226(4) .
O14 C63 1.265(4) .
N2 C6 1.338(4) .
N2 C7 1.375(4) .
N4 C8 1.335(5) .
N4 C7 1.369(5) .
O17 C55 1.247(5) .
N10 C26 1.339(5) .
N10 C22 1.354(5) .
O21 C59 1.265(5) .
N6 C14 1.340(5) .
N6 C18 1.359(5) .
N11 C31 1.342(5) .
N11 C27 1.348(5) .
N16 C40 1.354(5) .
N16 C44 1.355(5) .
N19 C47 1.331(5) .
N19 C46 1.383(5) .
N19 Cu8 2.038(3) 2_575
N14 C34 1.333(5) .
N14 C33 1.393(5) .
N14 Cu9 2.040(3) 2_575
O2 C20 1.208(4) .
N12 C32 1.327(5) .
N12 C33 1.385(5) .
N13 C32 1.328(5) .
N13 C34 1.333(5) .
N1 C1 1.340(5) .
N1 C5 1.360(5) .
O13 C61 1.258(4) .
N17 C45 1.323(5) .
N17 C46 1.402(5) .
C32 C31 1.485(5) .
C59 C60 1.499(5) .
N8 C21 1.329(5) .
N8 C19 1.341(5) .
O4 C46 1.220(4) .
N9 C21 1.334(5) .
N9 C20 1.396(5) .
O10 C65 1.247(5) .
N18 C45 1.333(5) .
N18 C47 1.336(5) .
C45 C44 1.482(5) .
C6 N3 1.320(5) .
C6 C5 1.469(5) .
C8 N3 1.327(5) .
C8 C9 1.485(5) .
N7 C19 1.330(5) .
N7 C20 1.395(5) .
C1 C2 1.385(5) .
C19 C18 1.482(5) .
C18 C17 1.386(5) .
C31 C30 1.383(5) .
C3 C2 1.363(6) .
C3 C4 1.397(5) .
C21 C22 1.485(5) .
C53 C54 1.463(5) .
C57 C58 1.503(5) .
C63 C64 1.495(5) .
C17 C16 1.378(6) .
C15 C16 1.374(6) .
C15 C14 1.395(5) .
O11 C65 1.254(5) .
C55 C56 1.518(5) .
C61 C62 1.506(5) .
C12 C13 1.380(6) .
C12 C11 1.390(6) .
C36 C37 1.362(6) .
C49 C50 1.384(6) .
C28 C29 1.384(6) .
C28 C27 1.392(5) .
C23 C22 1.373(5) .
C23 C24 1.382(6) .
C65 C66 1.507(6) .
C50 C51 1.372(6) .
C44 C43 1.380(5) .
C52 C51 1.385(6) .
C4 C5 1.398(5) .
N15 C39 1.355(5) .
N15 Cu9 2.013(3) 2_575
C30 C29 1.392(6) .
C40 C41 1.383(6) .
C9 C10 1.384(6) .
C38 C37 1.376(7) .
C38 C39 1.401(6) .
C26 C25 1.382(6) .
C42 C41 1.385(7) .
C42 C43 1.399(6) .
C11 C10 1.383(6) .
C25 C24 1.383(7) .
O15W N2W 1.203(10) .
O16W N2W 1.293(13) .
O17W N2W 1.176(12) .
