#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004447.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_7004447
loop_
_publ_author_name
'Burrows, Andrew D.'
'Frost, Christopher G.'
'Mahon, Mary F.'
'Winsper, Melanie'
'Richardson, Christopher'
'Attfield, J. Paul'
'Rodgers, Jennifer A.'
_publ_section_title
;
 Subtle structural variation in copper metal-organic frameworks:
 syntheses, structures, magnetic properties and catalytic behaviour
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6788
_journal_page_last               6795
_journal_paper_doi               10.1039/b807063f
_journal_year                    2008
_chemical_formula_sum            'C48 H64 Cu3 N11 O26'
_chemical_formula_weight         1401.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                113.079(1)
_cell_angle_beta                 101.608(1)
_cell_angle_gamma                100.368(1)
_cell_formula_units_Z            2
_cell_length_a                   13.3900(2)
_cell_length_b                   14.7670(2)
_cell_length_c                   18.4650(3)
_cell_measurement_reflns_used    75832
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3151.52(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44207
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         4.88
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Turquoise
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.492
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         14170
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0615
_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)+(0.0899P)²+8.9145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1902
_reflns_number_gt                10222
_reflns_number_total             14170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807063f.txt
_cod_data_source_block           compound2_h06adb1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3151.52(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004447
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 -0.07912(4) 0.51841(4) 0.53195(3) 0.02173(14) Uani 1 1 d . . .
Cu2 Cu 0.07345(4) 0.47168(4) 0.03942(3) 0.02047(13) Uani 1 1 d . . .
Cu3 Cu 0.50019(4) 0.90203(4) 0.47115(3) 0.02015(13) Uani 1 1 d . . .
O1 O -0.1482(2) 0.5196(2) 0.42794(18) 0.0267(7) Uani 1 1 d . . .
O2 O -0.0149(3) 0.4867(3) 0.3744(2) 0.0336(8) Uani 1 1 d . . .
O3 O -0.0150(3) 0.4783(3) 0.11236(19) 0.0311(7) Uani 1 1 d . . .
O4 O -0.1409(3) 0.5232(3) 0.04478(19) 0.0302(7) Uani 1 1 d . . .
O5 O -0.4543(4) 0.5540(5) 0.1418(3) 0.0789(18) Uani 1 1 d . . .
O6 O -0.4327(4) 0.5992(5) 0.2723(3) 0.0793(17) Uani 1 1 d . . .
O7 O 0.1418(3) 0.6185(2) 0.10725(19) 0.0300(7) Uani 1 1 d . . .
O8 O 0.0195(3) 0.6661(2) 0.03896(19) 0.0320(7) Uani 1 1 d . . .
O9 O 0.3972(3) 0.8718(2) 0.36768(19) 0.0304(7) Uani 1 1 d . . .
O10 O 0.3993(2) 1.0371(2) 0.41533(19) 0.0284(7) Uani 1 1 d . . .
O11 O 0.0728(5) 1.0321(4) 0.1207(3) 0.0789(18) Uani 1 1 d . . .
O12 O 0.1814(5) 1.1438(3) 0.2379(3) 0.0813(18) Uani 1 1 d . . .
O13 O 0.3825(2) 0.8881(2) 0.5162(2) 0.0306(7) Uani 1 1 d . . .
O14 O 0.3848(2) 1.0540(2) 0.5702(2) 0.0283(7) Uani 1 1 d . . .
O15 O -0.0072(2) 0.6658(2) 0.5776(2) 0.0284(7) Uani 1 1 d . . .
O16 O 0.1243(3) 0.6321(2) 0.5224(2) 0.0340(8) Uani 1 1 d . . .
O17 O 0.0384(4) 1.0349(4) 0.7531(3) 0.0667(14) Uani 1 1 d . . .
O18 O 0.1529(4) 1.1508(3) 0.7467(3) 0.0638(13) Uani 1 1 d . . .
O19 O -0.2050(3) 0.5291(3) 0.5880(2) 0.0342(8) Uani 1 1 d . . .
O20 O 0.1968(3) 0.4192(3) 0.0914(2) 0.0339(8) Uani 1 1 d . . .
O21 O 0.5349(3) 0.7600(2) 0.4516(2) 0.0311(7) Uani 1 1 d . . .
O22 O 0.0762(9) 0.9968(9) 0.4401(7) 0.082(3) Uiso 0.55 1 d PD A 1
O23 O 0.4971(6) 0.3652(7) 0.1954(6) 0.125(3) Uani 1 1 d . . .
O24 O 0.7889(11) 0.2384(13) 0.0526(11) 0.154(6) Uiso 0.58 1 d PD B 1
O25 O 0.5473(16) 0.0298(13) -0.1577(12) 0.165(7) Uiso 0.50 1 d PD C 2
O26 O 0.7321(9) 0.2647(9) 0.2791(7) 0.179(4) Uiso 1 1 d D . .
O22A O 0.1557(9) 0.9855(9) 0.4262(7) 0.063(3) Uiso 0.45 1 d PD D 2
O24A O 0.817(3) 0.212(3) 0.2177(19) 0.233(14) Uiso 0.42 1 d PDU E 2
O25A O 0.624(3) 0.163(5) -0.067(2) 0.42(3) Uiso 0.50 1 d PDU F 1
N1 N -0.4042(4) 0.5661(5) 0.2103(3) 0.0597(16) Uani 1 1 d . . .
N2 N 0.1404(4) 1.0558(4) 0.1851(3) 0.0529(13) Uani 1 1 d . . .
N3 N 0.1081(4) 1.0612(4) 0.7271(3) 0.0447(11) Uani 1 1 d . . .
N4 N -0.2805(3) 0.4778(3) 0.6706(3) 0.0351(9) Uani 1 1 d . . .
N5 N 0.2783(5) 0.3242(5) 0.0062(3) 0.0668(17) Uani 1 1 d . . .
N6 N 0.6705(4) 0.7073(3) 0.5007(3) 0.0392(10) Uani 1 1 d . . .
N7 N 0.0539(9) 0.8224(9) 0.3883(7) 0.042(3) Uiso 0.55 1 d PD A 1
N8 N 0.4645(9) 0.1935(9) 0.1120(6) 0.111(3) Uani 1 1 d . . .
N9 N 0.5918(6) 0.2367(5) 0.3262(4) 0.0742(17) Uiso 1 1 d D . .
N10 N 0.5702(12) 0.2047(11) -0.1259(10) 0.061(4) Uiso 0.50 1 d PD C 2
N11 N 0.9242(7) 0.2390(6) 0.1485(5) 0.088(2) Uiso 1 1 d D . .
N7A N 0.0319(11) 0.8412(11) 0.3969(8) 0.044(4) Uiso 0.45 1 d PD D 2
N10A N 0.5604(14) 0.2266(14) -0.1340(11) 0.073(5) Uiso 0.50 1 d PDU F 1
C1 C -0.1038(3) 0.5041(3) 0.3722(3) 0.0237(9) Uani 1 1 d . . .
C2 C -0.1593(3) 0.5105(3) 0.2958(3) 0.0246(9) Uani 1 1 d . . .
C3 C -0.1110(4) 0.4982(3) 0.2344(3) 0.0250(9) Uani 1 1 d . . .
H3 H -0.0450 0.4823 0.2397 0.030 Uiso 1 1 calc R . .
C4 C -0.1581(4) 0.5088(4) 0.1649(3) 0.0267(9) Uani 1 1 d . . .
C5 C -0.2554(4) 0.5301(4) 0.1559(3) 0.0350(11) Uani 1 1 d . . .
H5 H -0.2892 0.5363 0.1083 0.042 Uiso 1 1 calc R . .
C6 C -0.3018(4) 0.5421(5) 0.2184(3) 0.0403(12) Uani 1 1 d . . .
C7 C -0.2568(4) 0.5325(4) 0.2878(3) 0.0339(11) Uani 1 1 d . . .
H7 H -0.2913 0.5406 0.3293 0.041 Uiso 1 1 calc R . .
C8 C -0.0998(3) 0.5017(3) 0.1015(2) 0.0245(9) Uani 1 1 d . . .
C10 C 0.1023(3) 0.6843(3) 0.0947(3) 0.0250(9) Uani 1 1 d . . .
C11 C 0.1575(3) 0.7948(3) 0.1542(3) 0.0259(9) Uani 1 1 d . . .
C12 C 0.2385(3) 0.8193(3) 0.2240(3) 0.0247(9) Uani 1 1 d . . .
H12 H 0.2623 0.7661 0.2319 0.030 Uiso 1 1 calc R . .
C13 C 0.2858(3) 0.9206(3) 0.2829(3) 0.0247(9) Uani 1 1 d . . .
C14 C 0.2527(4) 0.9992(4) 0.2707(3) 0.0300(10) Uani 1 1 d . . .
H14 H 0.2834 1.0689 0.3106 0.036 Uiso 1 1 calc R . .
C15 C 0.1742(4) 0.9727(4) 0.1990(3) 0.0340(11) Uani 1 1 d . . .
C16 C 0.1242(4) 0.8723(4) 0.1409(3) 0.0311(10) Uani 1 1 d . . .
H16 H 0.0684 0.8565 0.0931 0.037 Uiso 1 1 calc R . .
C17 C 0.3675(3) 0.9452(3) 0.3617(3) 0.0253(9) Uani 1 1 d . . .
C19 C 0.3502(3) 0.9621(3) 0.5562(3) 0.0257(9) Uani 1 1 d . . .
C20 C 0.2608(3) 0.9362(3) 0.5888(3) 0.0264(9) Uani 1 1 d . . .
C21 C 0.2134(4) 0.8333(4) 0.5660(3) 0.0272(9) Uani 1 1 d . . .
H21 H 0.2394 0.7821 0.5317 0.033 Uiso 1 1 calc R . .
C22 C 0.1284(3) 0.8045(4) 0.5925(3) 0.0276(9) Uani 1 1 d . . .
C23 C 0.0925(4) 0.8790(4) 0.6453(3) 0.0315(10) Uani 1 1 d . . .
H23 H 0.0353 0.8608 0.6649 0.038 Uiso 1 1 calc R . .
C24 C 0.1433(4) 0.9805(4) 0.6682(3) 0.0328(10) Uani 1 1 d . . .
C25 C 0.2253(4) 1.0112(4) 0.6409(3) 0.0306(10) Uani 1 1 d . . .
H25 H 0.2568 1.0820 0.6574 0.037 Uiso 1 1 calc R . .
C26 C 0.0776(3) 0.6913(3) 0.5618(3) 0.0262(9) Uani 1 1 d . . .
C28 C -0.2312(4) 0.4651(4) 0.6134(3) 0.0333(11) Uani 1 1 d . . .
H28 H -0.2147 0.4019 0.5901 0.040 Uiso 1 1 calc R . .
C29 C -0.3084(5) 0.3982(5) 0.6973(4) 0.0469(14) Uani 1 1 d . . .
H29A H -0.2988 0.3342 0.6594 0.070 Uiso 1 1 calc R . .
H29B H -0.3829 0.3868 0.6972 0.070 Uiso 1 1 calc R . .
H29C H -0.2623 0.4202 0.7532 0.070 Uiso 1 1 calc R . .
C30 C -0.3072(7) 0.5720(6) 0.7110(4) 0.067(2) Uani 1 1 d . . .
H30A H -0.3431 0.5666 0.7510 0.100 Uiso 1 1 calc R . .
H30B H -0.3545 0.5837 0.6696 0.100 Uiso 1 1 calc R . .
H30C H -0.2419 0.6297 0.7396 0.100 Uiso 1 1 calc R . .
C31 C 0.2755(5) 0.4053(5) 0.0694(4) 0.0454(13) Uani 1 1 d D . .
H31 H 0.3407 0.4580 0.1010 0.054 Uiso 1 1 calc R . .
C32 C 0.1801(9) 0.2442(10) -0.0462(8) 0.157(7) Uani 1 1 d . . .
H32A H 0.1948 0.1893 -0.0902 0.235 Uiso 1 1 calc R . .
H32B H 0.1304 0.2730 -0.0707 0.235 Uiso 1 1 calc R . .
H32C H 0.1484 0.2161 -0.0133 0.235 Uiso 1 1 calc R . .
C33 C 0.3732(8) 0.3174(9) -0.0185(6) 0.094(3) Uani 1 1 d D . .
H33A H 0.3584 0.2512 -0.0665 0.140 Uiso 1 1 calc R . .
H33B H 0.4300 0.3229 0.0271 0.140 Uiso 1 1 calc R . .
H33C H 0.3957 0.3734 -0.0329 0.140 Uiso 1 1 calc R . .
C34 C 0.6309(4) 0.7737(4) 0.4821(3) 0.0320(10) Uani 1 1 d . . .
H34 H 0.6793 0.8363 0.4929 0.038 Uiso 1 1 calc R . .
C35 C 0.6039(6) 0.6090(5) 0.4837(5) 0.0621(18) Uani 1 1 d . . .
H35A H 0.6477 0.5708 0.5017 0.093 Uiso 1 1 calc R . .
H35B H 0.5676 0.5701 0.4243 0.093 Uiso 1 1 calc R . .
H35C H 0.5508 0.6190 0.5135 0.093 Uiso 1 1 calc R . .
C36 C 0.7849(5) 0.7325(5) 0.5409(4) 0.0523(15) Uani 1 1 d . . .
H36A H 0.8000 0.6745 0.5498 0.078 Uiso 1 1 calc R . .
H36B H 0.8061 0.7935 0.5941 0.078 Uiso 1 1 calc R . .
H36C H 0.8251 0.7461 0.5056 0.078 Uiso 1 1 calc R . .
C37 C 0.1076(12) 0.9197(10) 0.4102(7) 0.055(3) Uiso 0.55 1 d PD A 1
H37 H 0.1758 0.9307 0.4022 0.066 Uiso 0.55 1 calc PR A 1
C38 C -0.0568(17) 0.7897(17) 0.3913(13) 0.071(7) Uiso 0.55 1 d PD A 1
H38A H -0.0790 0.7151 0.3721 0.107 Uiso 0.55 1 calc PR A 1
H38B H -0.1052 0.8082 0.3557 0.107 Uiso 0.55 1 calc PR A 1
H38C H -0.0589 0.8243 0.4482 0.107 Uiso 0.55 1 calc PR A 1
C39 C 0.1010(11) 0.7434(10) 0.3530(8) 0.056(3) Uiso 0.55 1 d PD A 1
H39A H 0.0539 0.6769 0.3410 0.084 Uiso 0.55 1 calc PR A 1
H39B H 0.1697 0.7565 0.3920 0.084 Uiso 0.55 1 calc PR A 1
H39C H 0.1121 0.7422 0.3018 0.084 Uiso 0.55 1 calc PR A 1
C40 C 0.5297(13) 0.2936(13) 0.1492(9) 0.136(5) Uani 1 1 d . . .
C41 C 0.3595(15) 0.165(2) 0.1197(16) 0.287(16) Uani 1 1 d . . .
H41A H 0.3286 0.0906 0.0891 0.430 Uiso 1 1 calc R . .
H41B H 0.3141 0.1991 0.0972 0.430 Uiso 1 1 calc R . .
H41C H 0.3645 0.1872 0.1781 0.430 Uiso 1 1 calc R . .
C42 C 0.4971(17) 0.1105(16) 0.0584(11) 0.199(8) Uani 1 1 d . . .
H42A H 0.4426 0.0453 0.0388 0.298 Uiso 1 1 calc R . .
H42B H 0.5647 0.1080 0.0889 0.298 Uiso 1 1 calc R . .
H42C H 0.5063 0.1220 0.0110 0.298 Uiso 1 1 calc R . .
C43 C 0.8274(18) 0.2414(14) 0.1160(14) 0.122(7) Uiso 0.58 1 d PD B 1
H43 H 0.7823 0.2463 0.1502 0.146 Uiso 0.58 1 calc PR B 1
C44 C 1.0003(11) 0.2470(15) 0.1025(13) 0.104(5) Uiso 0.58 1 d PD B 1
H44A H 1.0685 0.2429 0.1306 0.156 Uiso 0.58 1 calc PR B 1
H44B H 1.0108 0.3129 0.0998 0.156 Uiso 0.58 1 calc PR B 1
H44C H 0.9725 0.1906 0.0465 0.156 Uiso 0.58 1 calc PR B 1
C45 C 0.9620(17) 0.2510(14) 0.2268(12) 0.100(5) Uiso 0.58 1 d PD B 1
H45A H 1.0344 0.2442 0.2361 0.150 Uiso 0.58 1 calc PR B 1
H45B H 0.9158 0.1982 0.2345 0.150 Uiso 0.58 1 calc PR B 1
H45C H 0.9630 0.3192 0.2661 0.150 Uiso 0.58 1 calc PR B 1
C46 C 0.5877(16) 0.1234(12) -0.1178(13) 0.085(5) Uiso 0.50 1 d PD C 2
H46 H 0.6447 0.1413 -0.0701 0.103 Uiso 0.50 1 calc PR C 2
C47 C 0.4860(17) 0.1835(16) -0.1997(12) 0.081(6) Uiso 0.50 1 d PD C 2
H47D H 0.4809 0.2484 -0.2007 0.122 Uiso 0.50 1 calc PR C 2
H47E H 0.4179 0.1469 -0.1988 0.122 Uiso 0.50 1 calc PR C 2
H47F H 0.5028 0.1410 -0.2491 0.122 Uiso 0.50 1 calc PR C 2
C48 C 0.6258(18) 0.2962(18) -0.0715(14) 0.088(7) Uiso 0.50 1 d PD C 2
H48A H 0.6036 0.3465 -0.0884 0.131 Uiso 0.50 1 calc PR C 2
H48B H 0.7013 0.3036 -0.0668 0.131 Uiso 0.50 1 calc PR C 2
H48C H 0.6147 0.3081 -0.0181 0.131 Uiso 0.50 1 calc PR C 2
C49 C 0.6541(9) 0.2062(11) 0.2799(7) 0.113(5) Uiso 0.65 1 d PD G 3
H49 H 0.6379 0.1348 0.2450 0.135 Uiso 0.65 1 calc PR G 3
C50 C 0.6125(11) 0.3493(10) 0.3785(9) 0.100(5) Uiso 0.65 1 d PD G 3
H50A H 0.5621 0.3597 0.4107 0.151 Uiso 0.65 1 calc PR G 3
H50B H 0.6038 0.3840 0.3430 0.151 Uiso 0.65 1 calc PR G 3
H50C H 0.6854 0.3778 0.4161 0.151 Uiso 0.65 1 calc PR G 3
C51 C 0.4994(15) 0.1715(12) 0.3290(13) 0.134(7) Uiso 0.65 1 d PD G 3
H51A H 0.4693 0.2135 0.3698 0.201 Uiso 0.65 1 calc PR G 3
H51B H 0.5203 0.1198 0.3445 0.201 Uiso 0.65 1 calc PR G 3
H51C H 0.4459 0.1372 0.2745 0.201 Uiso 0.65 1 calc PR G 3
C37A C 0.0764(12) 0.9387(14) 0.4324(10) 0.054(4) Uiso 0.45 1 d PD D 2
H37A H 0.0428 0.9792 0.4681 0.065 Uiso 0.45 1 calc PR D 2
C38A C -0.0567(16) 0.7954(16) 0.4109(13) 0.050(5) Uiso 0.45 1 d PD D 2
H38D H -0.0759 0.7207 0.3783 0.074 Uiso 0.45 1 calc PR D 2
H38E H -0.1161 0.8207 0.3947 0.074 Uiso 0.45 1 calc PR D 2
H38F H -0.0409 0.8124 0.4697 0.074 Uiso 0.45 1 calc PR D 2
C39A C 0.0763(18) 0.7708(18) 0.3423(14) 0.081(6) Uiso 0.45 1 d PD D 2
H39D H 0.0318 0.7002 0.3215 0.121 Uiso 0.45 1 calc PR D 2
H39E H 0.1486 0.7778 0.3725 0.121 Uiso 0.45 1 calc PR D 2
H39F H 0.0785 0.7867 0.2957 0.121 Uiso 0.45 1 calc PR D 2
C43A C 0.898(4) 0.248(3) 0.217(2) 0.29(4) Uiso 0.42 1 d PDU E 2
H43A H 0.9521 0.2869 0.2689 0.354 Uiso 0.42 1 calc PR E 2
C44A C 0.868(3) 0.184(3) 0.074(2) 0.171(15) Uiso 0.42 1 d PD B 2
H44D H 0.8988 0.2067 0.0383 0.257 Uiso 0.42 1 calc PR B 2
H44E H 0.7955 0.1901 0.0679 0.257 Uiso 0.42 1 calc PR B 2
H44F H 0.8660 0.1119 0.0590 0.257 Uiso 0.42 1 calc PR B 2
C45A C 1.048(3) 0.294(3) 0.173(3) 0.175(15) Uiso 0.42 1 d PD B 2
H45D H 1.0784 0.3247 0.2335 0.262 Uiso 0.42 1 calc PR B 2
H45E H 1.0574 0.3485 0.1552 0.262 Uiso 0.42 1 calc PR B 2
H45F H 1.0835 0.2439 0.1469 0.262 Uiso 0.42 1 calc PR B 2
C46A C 0.556(2) 0.1370(17) -0.1332(19) 0.183(14) Uiso 0.50 1 d PDU F 1
H46A H 0.5126 0.0703 -0.1729 0.219 Uiso 0.50 1 calc PR F 1
C47A C 0.6211(15) 0.3228(15) -0.0782(12) 0.071(5) Uiso 0.50 1 d PDU F 1
H47A H 0.5985 0.3729 -0.0950 0.106 Uiso 0.50 1 calc PR F 1
H47B H 0.6960 0.3287 -0.0757 0.106 Uiso 0.50 1 calc PR F 1
H47C H 0.6128 0.3361 -0.0238 0.106 Uiso 0.50 1 calc PR F 1
C48A C 0.487(2) 0.213(2) -0.2077(15) 0.116(10) Uiso 0.50 1 d PDU F 1
H48D H 0.4479 0.1403 -0.2411 0.174 Uiso 0.50 1 calc PR F 1
H48E H 0.5256 0.2376 -0.2394 0.174 Uiso 0.50 1 calc PR F 1
H48F H 0.4364 0.2528 -0.1933 0.174 Uiso 0.50 1 calc PR F 1
C49A C 0.6776(11) 0.2958(11) 0.3249(11) 0.128(12) Uiso 0.35 1 d PD G 1
H49A H 0.6987 0.3670 0.3617 0.154 Uiso 0.35 1 calc PR G 1
C50A C 0.531(3) 0.262(3) 0.381(2) 0.130(12) Uiso 0.35 1 d PD G 1
H50D H 0.4727 0.2018 0.3665 0.195 Uiso 0.35 1 calc PR G 1
H50E H 0.5011 0.3168 0.3763 0.195 Uiso 0.35 1 calc PR G 1
H50F H 0.5759 0.2870 0.4373 0.195 Uiso 0.35 1 calc PR G 1
C51A C 0.5683(19) 0.1177(16) 0.2747(19) 0.114(10) Uiso 0.35 1 d PD G 1
H51D H 0.5036 0.0819 0.2806 0.171 Uiso 0.35 1 calc PR G 1
H51E H 0.6283 0.0957 0.2949 0.171 Uiso 0.35 1 calc PR G 1
H51F H 0.5582 0.1011 0.2164 0.171 Uiso 0.35 1 calc PR G 1
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'
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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
O16 Cu1 O2 88.39(15) 2_566 2_566 ?
O16 Cu1 O15 167.59(13) 2_566 . ?
O2 Cu1 O15 89.57(15) 2_566 . ?
O16 Cu1 O1 90.13(14) 2_566 . ?
O2 Cu1 O1 167.73(13) 2_566 . ?
O15 Cu1 O1 89.27(13) . . ?
O16 Cu1 O19 93.76(13) 2_566 . ?
O2 Cu1 O19 92.11(13) 2_566 . ?
O15 Cu1 O19 98.54(13) . . ?
O1 Cu1 O19 100.14(13) . . ?
O16 Cu1 Cu1 79.61(9) 2_566 2_566 ?
O2 Cu1 Cu1 82.12(9) 2_566 2_566 ?
O15 Cu1 Cu1 87.99(9) . 2_566 ?
O1 Cu1 Cu1 85.64(9) . 2_566 ?
O19 Cu1 Cu1 171.28(9) . 2_566 ?
O7 Cu2 O3 88.22(14) . . ?
O7 Cu2 O8 167.72(13) . 2_565 ?
O3 Cu2 O8 89.44(15) . 2_565 ?
O7 Cu2 O4 89.68(14) . 2_565 ?
O3 Cu2 O4 167.76(13) . 2_565 ?
O8 Cu2 O4 90.06(14) 2_565 2_565 ?
O7 Cu2 O20 97.00(13) . . ?
O3 Cu2 O20 100.69(13) . . ?
O8 Cu2 O20 95.29(14) 2_565 . ?
O4 Cu2 O20 91.54(13) 2_565 . ?
O7 Cu2 Cu2 85.45(10) . 2_565 ?
O3 Cu2 Cu2 84.88(10) . 2_565 ?
O8 Cu2 Cu2 82.33(10) 2_565 2_565 ?
O4 Cu2 Cu2 82.93(9) 2_565 2_565 ?
O20 Cu2 Cu2 173.96(9) . 2_565 ?
O13 Cu3 O9 88.24(15) . . ?
O13 Cu3 O14 167.39(13) . 2_676 ?
O9 Cu3 O14 89.08(14) . 2_676 ?
O13 Cu3 O10 89.17(14) . 2_676 ?
O9 Cu3 O10 167.61(13) . 2_676 ?
O14 Cu3 O10 90.83(14) 2_676 2_676 ?
O13 Cu3 O21 99.99(13) . . ?
O9 Cu3 O21 104.62(13) . . ?
O14 Cu3 O21 92.61(13) 2_676 . ?
O10 Cu3 O21 87.76(13) 2_676 . ?
O13 Cu3 Cu3 83.33(10) . 2_676 ?
O9 Cu3 Cu3 89.52(9) . 2_676 ?
O14 Cu3 Cu3 84.33(9) 2_676 2_676 ?
O10 Cu3 Cu3 78.15(9) 2_676 2_676 ?
O21 Cu3 Cu3 165.51(9) . 2_676 ?
C1 O1 Cu1 120.6(3) . . ?
C1 O2 Cu1 125.0(3) . 2_566 ?
C8 O3 Cu2 121.9(3) . . ?
C8 O4 Cu2 123.1(3) . 2_565 ?
C10 O7 Cu2 121.3(3) . . ?
C10 O8 Cu2 124.6(3) . 2_565 ?
C17 O9 Cu3 117.3(3) . . ?
C17 O10 Cu3 128.7(3) . 2_676 ?
C19 O13 Cu3 124.2(3) . . ?
C19 O14 Cu3 121.6(3) . 2_676 ?
C26 O15 Cu1 117.7(3) . . ?
C26 O16 Cu1 128.0(3) . 2_566 ?
C28 O19 Cu1 117.8(3) . . ?
C31 O20 Cu2 127.4(3) . . ?
C34 O21 Cu3 111.5(3) . . ?
C49A O26 C49 57.8(12) . . ?
O6 N1 O5 124.3(5) . . ?
O6 N1 C6 118.0(5) . . ?
O5 N1 C6 117.6(5) . . ?
O12 N2 O11 123.6(5) . . ?
O12 N2 C15 118.6(5) . . ?
O11 N2 C15 117.8(5) . . ?
O17 N3 O18 123.8(5) . . ?
O17 N3 C24 118.6(5) . . ?
O18 N3 C24 117.6(5) . . ?
C28 N4 C30 121.7(5) . . ?
C28 N4 C29 121.6(5) . . ?
C30 N4 C29 116.8(4) . . ?
C31 N5 C33 122.4(7) . . ?
C31 N5 C32 118.9(7) . . ?
C33 N5 C32 118.3(7) . . ?
C34 N6 C35 121.6(5) . . ?
C34 N6 C36 120.7(5) . . ?
C35 N6 C36 117.7(5) . . ?
C37 N7 C39 118.3(12) . . ?
C37 N7 C38 124.5(14) . . ?
C39 N7 C38 117.0(12) . . ?
C40 N8 C41 123.6(17) . . ?
C40 N8 C42 120.5(15) . . ?
C41 N8 C42 115.8(18) . . ?
C49A N9 C49 53.6(11) . . ?
C49A N9 C50A 128.6(17) . . ?
C49 N9 C50A 172.8(16) . . ?
C49A N9 C51 178.7(13) . . ?
C49 N9 C51 126.4(11) . . ?
C50A N9 C51 51.3(15) . . ?
C49A N9 C50 65.4(5) . . ?
C49 N9 C50 118.9(10) . . ?
C50A N9 C50 64.4(15) . . ?
C51 N9 C50 114.7(9) . . ?
C49A N9 C51A 116.8(10) . . ?
C49 N9 C51A 63.5(7) . . ?
C50A N9 C51A 113.1(14) . . ?
C51 N9 C51A 63.1(10) . . ?
C50 N9 C51A 177.2(11) . . ?
C48 N10 C46 120.7(19) . . ?
C48 N10 C47 123.4(17) . . ?
C46 N10 C47 115.9(17) . . ?
C44A N11 C43 55.0(18) . . ?
C44A N11 C43A 128(3) . . ?
C43 N11 C43A 89(2) . . ?
C44A N11 C45 150(2) . . ?
C43 N11 C45 124.4(15) . . ?
C43A N11 C45 35(2) . . ?
C44A N11 C44 77.2(18) . . ?
C43 N11 C44 115.7(14) . . ?
C43A N11 C44 153(2) . . ?
C45 N11 C44 118.5(13) . . ?
C44A N11 C45A 122(2) . . ?
C43 N11 C45A 143.9(18) . . ?
C43A N11 C45A 109(2) . . ?
C45 N11 C45A 76.7(18) . . ?
C44 N11 C45A 45.2(15) . . ?
C37A N7A C38A 123.5(16) . . ?
C37A N7A C39A 121.4(16) . . ?
C38A N7A C39A 115.1(15) . . ?
C46A N10A C47A 131(2) . . ?
C46A N10A C48A 110(2) . . ?
C47A N10A C48A 118.9(19) . . ?
O1 C1 O2 126.7(4) . . ?
O1 C1 C2 117.6(4) . . ?
O2 C1 C2 115.7(4) . . ?
C3 C2 C7 119.9(4) . . ?
C3 C2 C1 119.4(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 120.6(4) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C8 120.5(4) . . ?
C3 C4 C8 119.3(4) . . ?
C6 C5 C4 118.0(4) . . ?
C7 C6 C5 123.1(5) . . ?
C7 C6 N1 118.2(4) . . ?
C5 C6 N1 118.6(4) . . ?
C6 C7 C2 118.3(4) . . ?
O3 C8 O4 127.2(4) . . ?
O3 C8 C4 116.5(4) . . ?
O4 C8 C4 116.3(4) . . ?
O8 C10 O7 126.3(4) . . ?
O8 C10 C11 117.0(4) . . ?
O7 C10 C11 116.6(4) . . ?
C12 C11 C16 120.0(4) . . ?
C12 C11 C10 119.9(4) . . ?
C16 C11 C10 120.1(4) . . ?
C11 C12 C13 121.0(4) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 C17 120.3(4) . . ?
C14 C13 C17 119.8(4) . . ?
C15 C14 C13 117.9(4) . . ?
C14 C15 C16 123.1(4) . . ?
C14 C15 N2 118.1(4) . . ?
C16 C15 N2 118.8(4) . . ?
C15 C16 C11 118.2(4) . . ?
O10 C17 O9 126.3(4) . . ?
O10 C17 C13 116.8(4) . . ?
O9 C17 C13 116.9(4) . . ?
O14 C19 O13 126.4(4) . . ?
O14 C19 C20 117.4(4) . . ?
O13 C19 C20 116.2(4) . . ?
C25 C20 C21 119.6(4) . . ?
C25 C20 C19 122.2(4) . . ?
C21 C20 C19 118.2(4) . . ?
C22 C21 C20 120.9(4) . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 C26 122.1(4) . . ?
C21 C22 C26 117.8(4) . . ?
C24 C23 C22 117.4(4) . . ?
C25 C24 C23 123.8(4) . . ?
C25 C24 N3 118.3(4) . . ?
C23 C24 N3 117.9(4) . . ?
C24 C25 C20 118.2(4) . . ?
O16 C26 O15 126.7(4) . . ?
O16 C26 C22 116.1(4) . . ?
O15 C26 C22 117.3(4) . . ?
O19 C28 N4 125.1(5) . . ?
O20 C31 N5 126.2(6) . . ?
O21 C34 N6 124.5(5) . . ?
O22 C37 N7 126.0(15) . . ?
O23 C40 N8 118.6(14) . . ?
O24 C43 N11 131(2) . . ?
O25 C46 N10 135(2) . . ?
O26 C49 N9 124.2(12) . . ?
O22A C37A N7A 128.3(19) . . ?
O24A C43A N11 124(4) . . ?
O25A C46A N10A 101(3) . . ?
O26 C49A N9 124.4(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O16 1.958(3) 2_566 ?
Cu1 O2 1.960(3) 2_566 ?
Cu1 O15 1.963(3) . ?
Cu1 O1 1.965(3) . ?
Cu1 O19 2.145(3) . ?
Cu1 Cu1 2.6637(10) 2_566 ?
Cu2 O7 1.950(3) . ?
Cu2 O3 1.952(3) . ?
Cu2 O8 1.959(3) 2_565 ?
Cu2 O4 1.968(3) 2_565 ?
Cu2 O20 2.158(3) . ?
Cu2 Cu2 2.6613(10) 2_565 ?
Cu3 O13 1.940(3) . ?
Cu3 O9 1.950(3) . ?
Cu3 O14 1.970(3) 2_676 ?
Cu3 O10 1.991(3) 2_676 ?
Cu3 O21 2.137(3) . ?
Cu3 Cu3 2.6640(10) 2_676 ?
O1 C1 1.255(5) . ?
O2 C1 1.258(5) . ?
O2 Cu1 1.960(3) 2_566 ?
O3 C8 1.247(5) . ?
O4 C8 1.260(5) . ?
O4 Cu2 1.968(3) 2_565 ?
O5 N1 1.234(6) . ?
O6 N1 1.224(7) . ?
O7 C10 1.260(5) . ?
O8 C10 1.256(5) . ?
O8 Cu2 1.959(3) 2_565 ?
O9 C17 1.256(5) . ?
O10 C17 1.254(5) . ?
O10 Cu3 1.991(3) 2_676 ?
O11 N2 1.217(6) . ?
O12 N2 1.215(6) . ?
O13 C19 1.261(6) . ?
O14 C19 1.255(5) . ?
O14 Cu3 1.970(3) 2_676 ?
O15 C26 1.256(5) . ?
O16 C26 1.252(6) . ?
O16 Cu1 1.958(3) 2_566 ?
O17 N3 1.204(6) . ?
O18 N3 1.222(6) . ?
O19 C28 1.238(6) . ?
O20 C31 1.225(6) . ?
O21 C34 1.239(6) . ?
O22 C37 1.245(18) . ?
O23 C40 1.281(17) . ?
O24 C43 1.16(2) . ?
O25 C46 1.232(3) . ?
O26 C49A 1.234(3) . ?
O26 C49 1.236(3) . ?
O22A C37A 1.21(2) . ?
O24A C43A 1.12(3) . ?
O25A C46A 1.231(3) . ?
N1 C6 1.470(7) . ?
N2 C15 1.476(6) . ?
N3 C24 1.488(6) . ?
N4 C28 1.325(6) . ?
N4 C30 1.446(8) . ?
N4 C29 1.461(7) . ?
N5 C31 1.318(8) . ?
N5 C33 1.440(9) . ?
N5 C32 1.448(12) . ?
N6 C34 1.318(6) . ?
N6 C35 1.437(8) . ?
N6 C36 1.469(7) . ?
N7 C37 1.341(17) . ?
N7 C39 1.421(19) . ?
N7 C38 1.49(2) . ?
N8 C40 1.385(16) . ?
N8 C41 1.444(19) . ?
N8 C42 1.446(18) . ?
N9 C49A 1.322(3) . ?
N9 C49 1.323(3) . ?
N9 C50A 1.40(3) . ?
N9 C51 1.448(16) . ?
N9 C50 1.497(13) . ?
N9 C51A 1.57(2) . ?
N10 C48 1.29(3) . ?
N10 C46 1.322(3) . ?
N10 C47 1.47(3) . ?
N11 C44A 1.26(4) . ?
N11 C43 1.33(2) . ?
N11 C43A 1.35(3) . ?
N11 C45 1.360(19) . ?
N11 C44 1.469(19) . ?
N11 C45A 1.59(4) . ?
N7A C37A 1.29(2) . ?
N7A C38A 1.38(3) . ?
N7A C39A 1.45(3) . ?
N10A C46A 1.321(3) . ?
N10A C47A 1.36(3) . ?
N10A C48A 1.43(3) . ?
C1 C2 1.503(6) . ?
C2 C3 1.384(6) . ?
C2 C7 1.394(6) . ?
C3 C4 1.391(6) . ?
C4 C5 1.388(7) . ?
C4 C8 1.515(6) . ?
C5 C6 1.384(7) . ?
C6 C7 1.374(7) . ?
C10 C11 1.500(6) . ?
C11 C12 1.378(6) . ?
C11 C16 1.388(7) . ?
C12 C13 1.388(6) . ?
C13 C14 1.395(7) . ?
C13 C17 1.499(6) . ?
C14 C15 1.377(7) . ?
C15 C16 1.381(7) . ?
C19 C20 1.499(6) . ?
C20 C25 1.384(7) . ?
C20 C21 1.390(6) . ?
C21 C22 1.389(6) . ?
C22 C23 1.389(7) . ?
C22 C26 1.508(6) . ?
C23 C24 1.382(7) . ?
C24 C25 1.374(7) . ?
