#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341419.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_4341419
loop_
_publ_author_name
'Xu, Zhong-Xuan'
'Tan, Yan-Xi'
'Fu, Hong-Ru'
'Liu, Juan'
'Zhang, Jian'
_publ_section_title
;
 Homochiral Metal--Organic Frameworks with Enantiopure Proline Units for
 the Catalytic Synthesis of β-Lactams
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141031102220000
_journal_paper_doi               10.1021/ic501849g
_journal_year                    2014
_chemical_absolute_configuration S
_chemical_formula_moiety         'C32H32Cu3N2O18, 2(C4H8O2),H2O,0.5(H2O)'
_chemical_formula_sum            'C40 H51 Cu3 N2 O23'
_chemical_formula_weight         1118.45
_chemical_name_common            L-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.760(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7630(6)
_cell_length_b                   11.0749(4)
_cell_length_c                   19.5074(5)
_cell_measurement_reflns_used    4119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9717
_cell_measurement_theta_min      2.7342
_cell_volume                     4696.3(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0363
_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)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                5770
_reflns_number_total             6214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501849g_si_002.cif
_cod_data_source_block           L-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4341419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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 -0.01913(2) 0.52672(6) 0.56235(3) 0.02024(15) Uani 1 1 d .
Cu2 Cu 0.19792(2) -0.10111(5) 0.80516(3) 0.02100(15) Uani 1 1 d .
Cu3 Cu 0.12186(3) 0.06512(5) 0.85030(3) 0.02168(15) Uani 1 1 d .
O1 O -0.23759(15) -0.4900(4) 0.84284(18) 0.0330(9) Uani 1 1 d .
O11 O 0.07968(15) 0.4116(4) 0.47841(16) 0.0276(8) Uani 1 1 d .
O10 O 0.04032(15) 0.3976(4) 0.58190(17) 0.0319(9) Uani 1 1 d .
O7 O 0.11908(15) -0.1744(4) 0.77267(18) 0.0318(9) Uani 1 1 d .
C15 C 0.1713(2) 0.0838(5) 0.7122(2) 0.0244(12) Uani 1 1 d .
O14 O 0.45145(17) 0.1428(4) 0.42163(19) 0.0329(9) Uani 1 1 d .
O8 O 0.20085(16) -0.0137(3) 0.71815(17) 0.0308(9) Uani 1 1 d .
O6 O 0.05479(16) -0.0313(4) 0.80935(19) 0.0338(9) Uani 1 1 d .
O4 O -0.11840(16) -0.0386(3) 1.06787(16) 0.0297(9) Uani 1 1 d .
C8 C -0.1529(2) -0.1300(5) 1.0609(2) 0.0253(12) Uani 1 1 d .
O13 O 0.42631(16) 0.1572(4) 0.53136(19) 0.0311(9) Uani 1 1 d .
O9 O 0.13910(17) 0.1310(4) 0.75717(17) 0.0324(9) Uani 1 1 d .
O2 O -0.30220(16) -0.3630(4) 0.89060(19) 0.0343(9) Uani 1 1 d .
C28 C 0.4203(2) 0.1829(5) 0.4684(3) 0.0259(11) Uani 1 1 d .
C7 C -0.1419(2) -0.3240(6) 0.8720(2) 0.0304(13) Uani 1 1 d .
H7A H -0.1390 -0.3681 0.8317 0.036 Uiso 1 1 calc R
O3 O -0.18898(16) -0.1681(4) 1.10300(17) 0.0329(9) Uani 1 1 d .
C22 C 0.0794(2) 0.3732(5) 0.5387(3) 0.0244(11) Uani 1 1 d .
C4 C -0.1489(2) -0.1987(5) 0.9944(2) 0.0256(11) Uani 1 1 d .
C6 C -0.0924(2) -0.2547(5) 0.8963(3) 0.0272(12) Uani 1 1 d .
C1 C -0.2498(2) -0.3993(5) 0.8783(2) 0.0253(12) Uani 1 1 d .
C9 C -0.0351(2) -0.2502(6) 0.8565(3) 0.0318(13) Uani 1 1 d .
C20 C 0.2303(2) 0.2036(6) 0.5445(3) 0.0317(13) Uani 1 1 d .
N1 N -0.04028(19) -0.2035(5) 0.7928(2) 0.0321(11) Uani 1 1 d .
N2 N 0.3206(2) 0.2817(4) 0.4925(2) 0.0327(11) Uani 1 1 d .
C2 C -0.1968(2) -0.3281(5) 0.9079(2) 0.0262(12) Uani 1 1 d .
C17 C 0.1281(2) 0.2298(5) 0.6252(2) 0.0246(11) Uani 1 1 d .
H17A H 0.0947 0.2404 0.6525 0.029 Uiso 1 1 calc R
O15 O -0.05514(17) 0.5216(5) 0.66618(17) 0.0464(11) Uani 1 1 d .
C14 C 0.0670(2) -0.1297(5) 0.7812(2) 0.0283(13) Uani 1 1 d .
C16 C 0.1755(2) 0.1524(5) 0.6457(2) 0.0253(11) Uani 1 1 d .
C19 C 0.1831(2) 0.2806(5) 0.5235(3) 0.0312(13) Uani 1 1 d .
H19A H 0.1858 0.3247 0.4832 0.037 Uiso 1 1 calc R
C3 C -0.1996(2) -0.2647(5) 0.9688(2) 0.0268(11) Uani 1 1 d .
H3A H -0.2355 -0.2660 0.9928 0.032 Uiso 1 1 calc R
C13 C 0.0118(2) -0.2007(6) 0.7491(3) 0.0339(13) Uani 1 1 d .
H13A H 0.0242 -0.2829 0.7374 0.041 Uiso 1 1 calc R
C23 C 0.2835(2) 0.1869(6) 0.5001(3) 0.0339(13) Uani 1 1 d .
O2W O 0.26126(19) -0.2463(4) 0.7799(2) 0.0467(11) Uani 1 1 d .
C21 C 0.2256(2) 0.1372(5) 0.6053(3) 0.0284(12) Uani 1 1 d .
H21A H 0.2564 0.0826 0.6185 0.034 Uiso 1 1 calc R
C18 C 0.1312(2) 0.2923(5) 0.5628(3) 0.0254(11) Uani 1 1 d .
C5 C -0.0955(2) -0.1930(5) 0.9576(2) 0.0264(11) Uani 1 1 d .
H5A H -0.0620 -0.1478 0.9744 0.032 Uiso 1 1 calc R
O5 O 0.01393(18) -0.2868(5) 0.8808(2) 0.0512(12) Uani 1 1 d .
O12 O 0.29186(19) 0.0918(5) 0.4696(3) 0.0580(13) Uani 1 1 d .
O1W O 0.0716(2) 0.2228(4) 0.8750(3) 0.0577(13) Uani 1 1 d .
C27 C 0.3718(3) 0.2759(6) 0.4460(3) 0.0372(14) Uani 1 1 d .
H27A H 0.3561 0.2586 0.3991 0.045 Uiso 1 1 calc R
C12 C -0.0137(3) -0.1344(7) 0.6850(3) 0.0496(18) Uani 1 1 d .
H12A H 0.0177 -0.0840 0.6659 0.060 Uiso 1 1 calc R
H12B H -0.0287 -0.1912 0.6502 0.060 Uiso 1 1 calc R
C24 C 0.3221(3) 0.3912(7) 0.5346(4) 0.0541(17) Uani 1 1 d .
H24A H 0.3201 0.3717 0.5829 0.065 Uiso 1 1 calc R
H24B H 0.2884 0.4447 0.5213 0.065 Uiso 1 1 calc R
C26 C 0.3990(3) 0.4034(7) 0.4499(4) 0.0588(19) Uani 1 1 d .
H26A H 0.4431 0.4014 0.4452 0.071 Uiso 1 1 calc R
H26B H 0.3805 0.4545 0.4141 0.071 Uiso 1 1 calc R
C11 C -0.0660(3) -0.0578(8) 0.7104(3) 0.066(2) Uani 1 1 d .
H11A H -0.0506 0.0170 0.7305 0.079 Uiso 1 1 calc R
H11B H -0.0957 -0.0390 0.6732 0.079 Uiso 1 1 calc R
C10 C -0.0943(3) -0.1360(7) 0.7633(3) 0.0474(16) Uani 1 1 d .
H10A H -0.1132 -0.0877 0.7980 0.057 Uiso 1 1 calc R
H10B H -0.1248 -0.1903 0.7425 0.057 Uiso 1 1 calc R
C25 C 0.3836(3) 0.4479(7) 0.5197(4) 0.0598(19) Uani 1 1 d .
H25A H 0.3806 0.5353 0.5200 0.072 Uiso 1 1 calc R
H25B H 0.4150 0.4235 0.5538 0.072 Uiso 1 1 calc R
C29 C -0.0246(4) 0.4623(10) 0.7214(4) 0.084(3) Uani 1 1 d .
H29A H -0.0318 0.5048 0.7638 0.101 Uiso 1 1 calc R
H29B H 0.0194 0.4620 0.7151 0.101 Uiso 1 1 calc R
C32 C -0.1187(4) 0.5091(13) 0.6720(4) 0.104(4) Uani 1 1 d .
H32A H -0.1300 0.5586 0.7104 0.125 Uiso 1 1 calc R
H32B H -0.1385 0.5443 0.6311 0.125 Uiso 1 1 calc R
O16 O -0.1136(5) 0.3329(11) 0.7315(5) 0.167(5) Uani 1 1 d .
C31 C -0.1438(5) 0.4001(19) 0.6804(7) 0.214(11) Uani 1 1 d .
H31A H -0.1432 0.3560 0.6375 0.257 Uiso 1 1 calc R
H31B H -0.1865 0.4101 0.6916 0.257 Uiso 1 1 calc R
C30 C -0.0480(8) 0.3321(12) 0.7262(6) 0.150(6) Uani 1 1 d .
H30A H -0.0373 0.2873 0.6857 0.180 Uiso 1 1 calc R
H30B H -0.0286 0.2927 0.7661 0.180 Uiso 1 1 calc R
O3W O 0.0000 -0.4384(7) 1.0000 0.084(2) Uani 1 2 d S
O18 O 0.2359(3) 0.5119(7) 0.8255(5) 0.111(2) Uani 1 1 d .
O19 O 0.4534(3) -0.2648(8) 0.9098(5) 0.124(3) Uani 1 1 d .
O17 O 0.1132(3) 0.4498(7) 0.8188(5) 0.118(3) Uani 1 1 d .
O20 O 0.3294(3) -0.2821(8) 0.9168(5) 0.122(3) Uani 1 1 d .
C35 C 0.1369(4) 0.5253(11) 0.8709(6) 0.103(3) Uani 1 1 d .
H35A H 0.1142 0.5129 0.9118 0.124 Uiso 1 1 calc R
H35B H 0.1314 0.6088 0.8568 0.124 Uiso 1 1 calc R
C36 C 0.2033(5) 0.5025(14) 0.8873(6) 0.121(4) Uani 1 1 d .
H36A H 0.2192 0.5612 0.9206 0.145 Uiso 1 1 calc R
H36B H 0.2089 0.4225 0.9069 0.145 Uiso 1 1 calc R
C40 C 0.4228(5) -0.3660(10) 0.8926(9) 0.158(7) Uani 1 1 d .
H40A H 0.4487 -0.4344 0.9056 0.190 Uiso 1 1 calc R
H40B H 0.4164 -0.3678 0.8431 0.190 Uiso 1 1 calc R
C34 C 0.1453(5) 0.4642(12) 0.7569(7) 0.113(4) Uani 1 1 d .
H34A H 0.1415 0.5464 0.7400 0.136 Uiso 1 1 calc R
H34B H 0.1291 0.4097 0.7216 0.136 Uiso 1 1 calc R
C38 C 0.3630(5) -0.1814(13) 0.9551(7) 0.138(6) Uani 1 1 d .
H38A H 0.3377 -0.1093 0.9551 0.166 Uiso 1 1 calc R
H38B H 0.3724 -0.2050 1.0024 0.166 Uiso 1 1 calc R
C33 C 0.2135(5) 0.4340(10) 0.7764(7) 0.122(4) Uani 1 1 d .
H33A H 0.2166 0.3518 0.7934 0.146 Uiso 1 1 calc R
H33B H 0.2377 0.4401 0.7360 0.146 Uiso 1 1 calc R
C39 C 0.3666(4) -0.3813(12) 0.9212(6) 0.119(5) Uani 1 1 d .
H39A H 0.3454 -0.4484 0.8986 0.143 Uiso 1 1 calc R
H39B H 0.3735 -0.4026 0.9692 0.143 Uiso 1 1 calc R
C37 C 0.4203(6) -0.1576(11) 0.9199(8) 0.139(5) Uani 1 1 d .
H37A H 0.4104 -0.1201 0.8758 0.167 Uiso 1 1 calc R
H37B H 0.4458 -0.1019 0.9471 0.167 Uiso 1 1 calc R
O4W O 0.2910(9) -0.399(2) 0.6574(7) 0.168(9) Uani 0.50 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_1
_geom_angle_site_symmetry_3
O13 Cu1 O10 172.58(15) 3_455 .
O13 Cu1 O14 90.28(17) 3_455 4_556
O10 Cu1 O14 87.91(16) . 4_556
O13 Cu1 O11 88.23(15) 3_455 2_556
O10 Cu1 O11 91.66(16) . 2_556
O14 Cu1 O11 165.01(14) 4_556 2_556
O13 Cu1 O15 93.78(16) 3_455 .
O10 Cu1 O15 93.61(15) . .
O14 Cu1 O15 99.62(16) 4_556 .
O11 Cu1 O15 95.36(15) 2_556 .
O13 Cu1 Cu1 85.86(11) 3_455 2_556
O10 Cu1 Cu1 86.78(10) . 2_556
O14 Cu1 Cu1 83.00(11) 4_556 2_556
O11 Cu1 Cu1 82.02(10) 2_556 2_556
O15 Cu1 Cu1 177.36(12) . 2_556
O3 Cu2 O8 171.80(17) 2_557 .
O3 Cu2 O7 90.85(16) 2_557 .
O8 Cu2 O7 89.37(15) . .
O3 Cu2 O1 89.76(16) 2_557 3
O8 Cu2 O1 87.84(15) . 3
O7 Cu2 O1 164.44(16) . 3
O3 Cu2 O2W 91.10(16) 2_557 .
O8 Cu2 O2W 96.93(16) . .
O7 Cu2 O2W 99.93(17) . .
O1 Cu2 O2W 95.60(16) 3 .
O3 Cu2 Cu3 82.42(11) 2_557 .
O8 Cu2 Cu3 89.52(11) . .
O7 Cu2 Cu3 81.11(12) . .
O1 Cu2 Cu3 83.56(11) 3 .
O2W Cu2 Cu3 173.47(12) . .
O6 Cu3 O2 170.22(17) . 3
O6 Cu3 O4 87.46(16) . 2_557
O2 Cu3 O4 88.63(16) 3 2_557
O6 Cu3 O9 89.84(16) . .
O2 Cu3 O9 91.41(16) 3 .
O4 Cu3 O9 163.70(16) 2_557 .
O6 Cu3 O1W 99.17(17) . .
O2 Cu3 O1W 90.50(17) 3 .
O4 Cu3 O1W 104.74(18) 2_557 .
O9 Cu3 O1W 91.56(18) . .
O6 Cu3 Cu2 87.18(12) . .
O2 Cu3 Cu2 83.55(12) 3 .
O4 Cu3 Cu2 85.03(11) 2_557 .
O9 Cu3 Cu2 78.79(11) . .
O1W Cu3 Cu2 168.48(14) . .
C1 O1 Cu2 122.5(3) . 3_445
C22 O11 Cu1 124.4(3) . 2_556
C22 O10 Cu1 119.4(3) . .
C14 O7 Cu2 124.9(4) . .
O8 C15 O9 126.2(5) . .
O8 C15 C16 117.3(4) . .
O9 C15 C16 116.5(5) . .
C28 O14 Cu1 123.1(3) . 4_546
C15 O8 Cu2 117.7(3) . .
C14 O6 Cu3 119.1(3) . .
C8 O4 Cu3 120.6(3) . 2_557
O3 C8 O4 126.4(5) . .
O3 C8 C4 117.6(5) . .
O4 C8 C4 116.0(4) . .
C28 O13 Cu1 120.2(3) . 3_545
C15 O9 Cu3 127.7(3) . .
C1 O2 Cu3 123.7(4) . 3_445
O14 C28 O13 126.7(5) . .
O14 C28 C27 115.1(4) . .
O13 C28 C27 118.1(4) . .
C6 C7 C2 120.5(5) . .
C6 C7 H7A 119.7 . .
C2 C7 H7A 119.7 . .
C8 O3 Cu2 124.9(3) . 2_557
O11 C22 O10 126.3(4) . .
O11 C22 C18 117.4(4) . .
O10 C22 C18 116.3(4) . .
C3 C4 C5 120.3(4) . .
C3 C4 C8 119.6(4) . .
C5 C4 C8 120.1(4) . .
C5 C6 C7 120.0(5) . .
C5 C6 C9 120.4(5) . .
C7 C6 C9 119.6(5) . .
O2 C1 O1 125.8(5) . .
O2 C1 C2 117.1(5) . .
O1 C1 C2 117.2(4) . .
O5 C9 N1 121.4(5) . .
O5 C9 C6 121.6(5) . .
N1 C9 C6 117.0(5) . .
C19 C20 C21 119.3(5) . .
C19 C20 C23 119.5(5) . .
C21 C20 C23 121.0(5) . .
C9 N1 C13 121.2(5) . .
C9 N1 C10 125.5(5) . .
C13 N1 C10 112.8(4) . .
C23 N2 C24 125.9(5) . .
C23 N2 C27 120.9(5) . .
C24 N2 C27 112.6(5) . .
C3 C2 C7 118.9(5) . .
C3 C2 C1 122.3(5) . .
C7 C2 C1 118.7(5) . .
C16 C17 C18 119.2(5) . .
C16 C17 H17A 120.4 . .
C18 C17 H17A 120.4 . .
C32 O15 C29 109.0(6) . .
C32 O15 Cu1 118.2(4) . .
C29 O15 Cu1 122.8(4) . .
O6 C14 O7 127.7(5) . .
O6 C14 C13 116.4(5) . .
O7 C14 C13 115.8(5) . .
C17 C16 C21 120.4(5) . .
C17 C16 C15 118.9(4) . .
C21 C16 C15 120.7(5) . .
C20 C19 C18 120.2(5) . .
C20 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
C2 C3 C4 120.3(5) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.8 . .
N1 C13 C12 103.2(4) . .
N1 C13 C14 112.8(4) . .
C12 C13 C14 109.3(5) . .
N1 C13 H13A 110.4 . .
C12 C13 H13A 110.4 . .
C14 C13 H13A 110.4 . .
O12 C23 N2 121.1(5) . .
O12 C23 C20 121.7(6) . .
N2 C23 C20 117.2(5) . .
C16 C21 C20 120.6(5) . .
C16 C21 H21A 119.7 . .
C20 C21 H21A 119.7 . .
C19 C18 C17 120.1(5) . .
C19 C18 C22 119.9(5) . .
C17 C18 C22 120.0(4) . .
C6 C5 C4 119.8(5) . .
C6 C5 H5A 120.1 . .
C4 C5 H5A 120.1 . .
N2 C27 C28 112.8(4) . .
N2 C27 C26 103.4(5) . .
C28 C27 C26 110.4(5) . .
N2 C27 H27A 110.0 . .
C28 C27 H27A 110.0 . .
C26 C27 H27A 110.0 . .
C11 C12 C13 104.4(5) . .
C11 C12 H12A 110.9 . .
C13 C12 H12A 110.9 . .
C11 C12 H12B 110.9 . .
C13 C12 H12B 110.9 . .
H12A C12 H12B 108.9 . .
N2 C24 C25 103.4(5) . .
N2 C24 H24A 111.1 . .
C25 C24 H24A 111.1 . .
N2 C24 H24B 111.1 . .
C25 C24 H24B 111.1 . .
H24A C24 H24B 109.0 . .
C25 C26 C27 104.2(5) . .
C25 C26 H26A 110.9 . .
C27 C26 H26A 110.9 . .
C25 C26 H26B 110.9 . .
C27 C26 H26B 110.9 . .
H26A C26 H26B 108.9 . .
C10 C11 C12 103.9(6) . .
C10 C11 H11A 111.0 . .
C12 C11 H11A 111.0 . .
C10 C11 H11B 111.0 . .
C12 C11 H11B 111.0 . .
H11A C11 H11B 109.0 . .
N1 C10 C11 102.4(5) . .
N1 C10 H10A 111.3 . .
C11 C10 H10A 111.3 . .
N1 C10 H10B 111.3 . .
C11 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C26 C25 C24 105.9(6) . .
C26 C25 H25A 110.6 . .
C24 C25 H25A 110.6 . .
C26 C25 H25B 110.6 . .
C24 C25 H25B 110.6 . .
H25A C25 H25B 108.7 . .
O15 C29 C30 109.9(8) . .
O15 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
O15 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C31 C32 O15 120.7(11) . .
C31 C32 H32A 107.2 . .
O15 C32 H32A 107.2 . .
C31 C32 H32B 107.2 . .
O15 C32 H32B 107.2 . .
H32A C32 H32B 106.8 . .
C31 O16 C30 112.9(9) . .
C32 C31 O16 113.0(11) . .
C32 C31 H31A 109.0 . .
O16 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
O16 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
O16 C30 C29 109.4(11) . .
O16 C30 H30A 109.8 . .
C29 C30 H30A 109.8 . .
O16 C30 H30B 109.8 . .
C29 C30 H30B 109.8 . .
H30A C30 H30B 108.2 . .
C33 O18 C36 111.8(9) . .
C40 O19 C37 119.4(8) . .
C35 O17 C34 111.6(8) . .
C39 O20 C38 106.9(8) . .
O17 C35 C36 112.1(10) . .
O17 C35 H35A 109.2 . .
C36 C35 H35A 109.2 . .
O17 C35 H35B 109.2 . .
C36 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
O18 C36 C35 108.8(9) . .
O18 C36 H36A 109.9 . .
C35 C36 H36A 109.9 . .
O18 C36 H36B 109.9 . .
C35 C36 H36B 109.9 . .
H36A C36 H36B 108.3 . .
O19 C40 C39 116.2(12) . .
O19 C40 H40A 108.2 . .
C39 C40 H40A 108.2 . .
O19 C40 H40B 108.2 . .
C39 C40 H40B 108.2 . .
H40A C40 H40B 107.4 . .
O17 C34 C33 105.6(10) . .
O17 C34 H34A 110.6 . .
C33 C34 H34A 110.6 . .
O17 C34 H34B 110.6 . .
C33 C34 H34B 110.6 . .
H34A C34 H34B 108.8 . .
C37 C38 O20 107.5(9) . .
C37 C38 H38A 110.2 . .
O20 C38 H38A 110.2 . .
C37 C38 H38B 110.2 . .
O20 C38 H38B 110.2 . .
H38A C38 H38B 108.5 . .
O18 C33 C34 110.0(9) . .
O18 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
O18 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
O20 C39 C40 114.2(10) . .
O20 C39 H39A 108.7 . .
C40 C39 H39A 108.7 . .
O20 C39 H39B 108.7 . .
C40 C39 H39B 108.7 . .
H39A C39 H39B 107.6 . .
O19 C37 C38 111.4(10) . .
O19 C37 H37A 109.4 . .
C38 C37 H37A 109.4 . .
O19 C37 H37B 109.4 . .
C38 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.948(4) 3_455
Cu1 O10 1.954(4) .
Cu1 O14 1.969(4) 4_556
Cu1 O11 1.973(3) 2_556
Cu1 O15 2.207(3) .
Cu1 Cu1 2.6088(10) 2_556
Cu2 O3 1.957(3) 2_557
Cu2 O8 1.958(3) .
Cu2 O7 1.975(3) .
Cu2 O1 1.981(4) 3
Cu2 O2W 2.190(4) .
Cu2 Cu3 2.6542(8) .
Cu3 O6 1.948(4) .
Cu3 O2 1.964(3) 3
Cu3 O4 1.971(3) 2_557
Cu3 O9 2.010(4) .
Cu3 O1W 2.128(5) .
O1 C1 1.256(7) .
O1 Cu2 1.981(4) 3_445
O11 C22 1.251(6) .
O11 Cu1 1.973(3) 2_556
O10 C22 1.255(6) .
O7 C14 1.256(6) .
C15 O8 1.259(6) .
C15 O9 1.262(6) .
C15 C16 1.511(7) .
O14 C28 1.246(6) .
O14 Cu1 1.969(4) 4_546
O6 C14 1.254(7) .
O4 C8 1.264(6) .
O4 Cu3 1.971(3) 2_557
C8 O3 1.238(6) .
C8 C4 1.510(7) .
O13 C28 1.261(6) .
O13 Cu1 1.948(4) 3_545
O2 C1 1.244(6) .
O2 Cu3 1.964(3) 3_445
C28 C27 1.522(7) .
C7 C6 1.388(7) .
C7 C2 1.414(7) .
C7 H7A 0.9300 .
O3 Cu2 1.957(3) 2_557
C22 C18 1.497(7) .
C4 C3 1.396(7) .
C4 C5 1.397(7) .
C6 C5 1.383(7) .
C6 C9 1.502(7) .
C1 C2 1.490(7) .
C9 O5 1.215(7) .
C9 N1 1.347(7) .
C20 C19 1.381(8) .
C20 C21 1.404(8) .
C20 C23 1.490(7) .
N1 C13 1.450(7) .
N1 C10 1.485(7) .
N2 C23 1.337(8) .
N2 C24 1.464(8) .
N2 C27 1.472(7) .
C2 C3 1.384(7) .
C17 C16 1.385(7) .
C17 C18 1.405(7) .
C17 H17A 0.9300 .
O15 C32 1.399(9) .
O15 C29 1.402(8) .
C14 C13 1.543(7) .
C16 C21 1.386(7) .
C19 C18 1.402(7) .
C19 H19A 0.9300 .
C3 H3A 0.9300 .
C13 C12 1.531(8) .
C13 H13A 0.9800 .
C23 O12 1.227(7) .
C21 H21A 0.9300 .
C5 H5A 0.9300 .
C27 C26 1.531(10) .
C27 H27A 0.9800 .
C12 C11 1.522(10) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C24 C25 1.518(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C26 C25 1.502(10) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C11 C10 1.503(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C29 C30 1.534(16) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C32 C31 1.339(19) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
O16 C31 1.384(15) .
O16 C30 1.438(16) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
O18 C33 1.361(12) .
O18 C36 1.432(12) .
O19 C40 1.338(12) .
O19 C37 1.407(14) .
O17 C35 1.396(12) .
O17 C34 1.433(13) .
O20 C39 1.365(13) .
O20 C38 1.512(14) .
C35 C36 1.487(13) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C40 C39 1.380(13) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C34 C33 1.551(14) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C38 C37 1.477(16) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
