#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/18/4311884.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_4311884
loop_
_publ_author_name
'Sujit K. Ghosh'
'Parimal K. Bharadwaj'
_publ_section_title
;
 Structure of a Discrete Hexadecameric Water Cluster in a Metal-Organic
 Framework Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6887
_journal_page_last               6889
_journal_paper_doi               10.1021/ic049111f
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C48 H60 Cu2.50 N11 O21'
_chemical_formula_sum            'C48 H60 Cu2.5 N11 O21'
_chemical_formula_weight         1285.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.0080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6380(6)
_cell_length_b                   16.7017(8)
_cell_length_c                   26.4479(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.04
_cell_volume                     5568.9(5)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            85916
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        <0.05
_exptl_absorpt_coefficient_mu    1.037
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular parallelopipeds'
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         13726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+3.6607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                12109
_reflns_number_total             13726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049111fsi20040907_072327.cif
_cod_data_source_block           {Cu2.5(pytc)(py)8(NO3-).10H2O}n,1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '100K' was changed to '100' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '100K' was changed
to '100' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_formula_sum        'C48 H60 Cu2.50 N11 O21'
_cod_database_code               4311884
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.383514(16) 0.624110(12) 0.111672(7) 0.01271(6) Uani 1 1 d . . .
Cu2 Cu -0.396707(16) 0.832847(12) -0.132079(8) 0.01462(6) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.5000 0.0000 0.01582(7) Uani 1 2 d S . .
O1 O -0.27740(10) 0.84382(7) -0.05784(5) 0.0199(3) Uani 1 1 d . . .
O2 O -0.17089(10) 0.75759(8) -0.01383(5) 0.0226(3) Uani 1 1 d . . .
O3 O -0.50298(10) 0.75630(7) -0.18795(4) 0.0175(2) Uani 1 1 d . . .
O4 O -0.58796(10) 0.63816(7) -0.18512(5) 0.0188(2) Uani 1 1 d . . .
O5 O -0.27828(10) 0.61637(7) 0.04613(4) 0.0167(2) Uani 1 1 d . . .
O6 O -0.15815(9) 0.57155(8) -0.00548(5) 0.0181(2) Uani 1 1 d . . .
O7 O -0.42597(9) 0.51040(7) 0.10294(4) 0.0146(2) Uani 1 1 d . . .
O8 O -0.54578(10) 0.52305(7) 0.16123(5) 0.0183(2) Uani 1 1 d . . .
O9 O 0.71511(14) 0.11546(11) 0.25063(6) 0.0404(4) Uani 1 1 d . . .
O10 O 0.82265(15) 0.02121(10) 0.23083(7) 0.0443(4) Uani 1 1 d . . .
O11 O 0.83027(14) 0.13792(11) 0.19641(8) 0.0470(5) Uani 1 1 d . . .
0W1 O -0.109(4) 0.874(3) 1.0434(18) 1.91(9) Uani 1 1 d . . .
OW2 O 0.15709(12) 0.87837(10) 0.07825(6) 0.0270(3) Uani 1 1 d . . .
OW3 O 0.03654(17) 0.82095(13) 0.99747(8) 0.0497(5) Uani 1 1 d . . .
OW4 O 0.75247(14) 0.29628(11) 0.24976(6) 0.0325(4) Uani 1 1 d . . .
OW5 O 0.10380(17) 0.86610(12) 0.17968(7) 0.0446(5) Uani 1 1 d . . .
OW6 O 0.94611(15) 0.97173(13) 0.15320(7) 0.0459(5) Uani 1 1 d . . .
OW7 O 0.05550(13) 0.96339(10) 0.93958(6) 0.0339(3) Uani 1 1 d . . .
OW8 O 0.85090(12) 0.97017(9) 0.96931(6) 0.0259(3) Uani 1 1 d . . .
OW9 O 0.48458(13) 0.68721(10) 0.20551(6) 0.0282(3) Uani 1 1 d . . .
OW10 O 0.70677(13) 0.93069(9) 0.29846(6) 0.0312(3) Uani 1 1 d . . .
N1 N -0.38503(11) 0.72105(8) -0.10323(5) 0.0124(3) Uani 1 1 d . . .
N2 N -0.37345(11) 0.56927(8) -0.06341(5) 0.0125(3) Uani 1 1 d . . .
N3 N -0.26132(12) 0.81534(9) -0.16898(6) 0.0194(3) Uani 1 1 d . . .
N4 N -0.40977(12) 0.94581(9) -0.15575(5) 0.0168(3) Uani 1 1 d . . .
N5 N -0.52528(12) 0.85505(9) -0.09004(6) 0.0193(3) Uani 1 1 d . . .
N6 N -0.26941(11) 0.58943(8) 0.16343(5) 0.0149(3) Uani 1 1 d . . .
N7 N -0.34476(12) 0.74130(9) 0.11969(5) 0.0159(3) Uani 1 1 d . . .
N8 N -0.51538(11) 0.65248(8) 0.06823(5) 0.0142(3) Uani 1 1 d . . .
N9 N 0.05996(12) 0.57343(9) 0.05741(6) 0.0180(3) Uani 1 1 d . . .
N11 N 0.78887(13) 0.09180(10) 0.22600(6) 0.0248(3) Uani 1 1 d . . .
N10 N -0.05800(12) 0.42491(9) 0.05352(6) 0.0184(3) Uani 1 1 d . . .
C1 C -0.24298(13) 0.60434(9) 0.00396(6) 0.0130(3) Uani 1 1 d . . .
C2 C -0.31365(12) 0.62859(9) -0.04251(6) 0.0121(3) Uani 1 1 d . . .
C3 C -0.31757(12) 0.70577(10) -0.06305(6) 0.0123(3) Uani 1 1 d . . .
C4 C -0.24835(13) 0.77497(10) -0.04284(6) 0.0155(3) Uani 1 1 d . . .
C5 C -0.51953(13) 0.68763(10) -0.17026(6) 0.0142(3) Uani 1 1 d . . .
C6 C -0.44613(12) 0.66323(10) -0.12451(6) 0.0125(3) Uani 1 1 d . . .
C7 C -0.43818(12) 0.58586(10) -0.10418(6) 0.0119(3) Uani 1 1 d . . .
C8 C -0.50547(13) 0.48789(10) 0.12620(6) 0.0135(3) Uani 1 1 d . . .
C9 C -0.36454(16) 1.00614(11) -0.12856(8) 0.0244(4) Uani 1 1 d . . .
H9 H -0.3250 0.9943 -0.0985 0.029 Uiso 1 1 calc R . .
C10 C -0.37444(16) 1.08526(11) -0.14357(8) 0.0253(4) Uani 1 1 d . . .
H10 H -0.3413 1.1257 -0.1241 0.030 Uiso 1 1 calc R . .
C11 C -0.43399(15) 1.10335(11) -0.18766(7) 0.0228(4) Uani 1 1 d . . .
H11 H -0.4419 1.1561 -0.1985 0.027 Uiso 1 1 calc R . .
C12 C -0.48180(16) 1.04161(12) -0.21551(7) 0.0247(4) Uani 1 1 d . . .
H12 H -0.5227 1.0522 -0.2453 0.030 Uiso 1 1 calc R . .
C13 C -0.46800(15) 0.96402(11) -0.19848(7) 0.0209(4) Uani 1 1 d . . .
H13 H -0.5004 0.9227 -0.2174 0.025 Uiso 1 1 calc R . .
C14 C -0.51006(17) 0.87909(13) -0.04168(8) 0.0279(4) Uani 1 1 d . . .
H14 H -0.4411 0.8813 -0.0270 0.034 Uiso 1 1 calc R . .
C15 C -0.59234(19) 0.90068(15) -0.01287(8) 0.0360(5) Uani 1 1 d . . .
H15 H -0.5789 0.9173 0.0205 0.043 Uiso 1 1 calc R . .
C16 C -0.69466(19) 0.89733(14) -0.03432(9) 0.0356(5) Uani 1 1 d . . .
H16 H -0.7515 0.9111 -0.0156 0.043 Uiso 1 1 calc R . .
C17 C -0.71136(17) 0.87311(12) -0.08415(9) 0.0310(4) Uani 1 1 d . . .
H17 H -0.7797 0.8709 -0.0996 0.037 Uiso 1 1 calc R . .
C18 C -0.62495(15) 0.85216(12) -0.11096(8) 0.0242(4) Uani 1 1 d . . .
H18 H -0.6365 0.8356 -0.1445 0.029 Uiso 1 1 calc R . .
C19 C -0.17729(16) 0.86462(12) -0.16056(8) 0.0246(4) Uani 1 1 d . . .
H19 H -0.1847 0.9097 -0.1405 0.030 Uiso 1 1 calc R . .
C20 C -0.08074(16) 0.85091(13) -0.18048(8) 0.0284(4) Uani 1 1 d . . .
H20 H -0.0244 0.8861 -0.1739 0.034 Uiso 1 1 calc R . .
C21 C -0.06928(16) 0.78457(14) -0.21021(8) 0.0301(4) Uani 1 1 d . . .
H21 H -0.0053 0.7744 -0.2243 0.036 Uiso 1 1 calc R . .
C22 C -0.15440(17) 0.73308(14) -0.21892(8) 0.0306(4) Uani 1 1 d . . .
H22 H -0.1482 0.6874 -0.2386 0.037 Uiso 1 1 calc R . .
C23 C -0.24914(16) 0.75078(12) -0.19782(7) 0.0243(4) Uani 1 1 d . . .
H23 H -0.3064 0.7163 -0.2040 0.029 Uiso 1 1 calc R . .
C24 C -0.29268(15) 0.53994(11) 0.20123(6) 0.0189(3) Uani 1 1 d . . .
H24 H -0.3635 0.5293 0.2060 0.023 Uiso 1 1 calc R . .
C25 C -0.21524(16) 0.50428(11) 0.23315(7) 0.0230(4) Uani 1 1 d . . .
H25 H -0.2337 0.4708 0.2592 0.028 Uiso 1 1 calc R . .
C26 C -0.11004(16) 0.51931(12) 0.22567(7) 0.0252(4) Uani 1 1 d . . .
H26 H -0.0565 0.4949 0.2461 0.030 Uiso 1 1 calc R . .
C27 C -0.08542(15) 0.57119(12) 0.18742(7) 0.0232(4) Uani 1 1 d . . .
H27 H -0.0151 0.5827 0.1820 0.028 Uiso 1 1 calc R . .
C28 C -0.16713(14) 0.60566(11) 0.15729(6) 0.0182(3) Uani 1 1 d . . .
H28 H -0.1506 0.6412 0.1320 0.022 Uiso 1 1 calc R . .
C29 C -0.53645(13) 0.61231(10) 0.02467(6) 0.0156(3) Uani 1 1 d . . .
H29 H -0.4895 0.5727 0.0159 0.019 Uiso 1 1 calc R . .
C30 C -0.62510(14) 0.62744(11) -0.00764(7) 0.0191(3) Uani 1 1 d . . .
H30 H -0.6369 0.5989 -0.0377 0.023 Uiso 1 1 calc R . .
C31 C -0.69582(14) 0.68581(11) 0.00558(7) 0.0213(4) Uani 1 1 d . . .
H31 H -0.7561 0.6972 -0.0154 0.026 Uiso 1 1 calc R . .
C32 C -0.67515(14) 0.72715(11) 0.05084(7) 0.0208(4) Uani 1 1 d . . .
H32 H -0.7215 0.7665 0.0606 0.025 Uiso 1 1 calc R . .
C33 C -0.58474(14) 0.70891(10) 0.08105(6) 0.0181(3) Uani 1 1 d . . .
H33 H -0.5713 0.7366 0.1113 0.022 Uiso 1 1 calc R . .
C34 C -0.32890(14) 0.77642(11) 0.16523(6) 0.0186(3) Uani 1 1 d . . .
H34 H -0.3343 0.7455 0.1942 0.022 Uiso 1 1 calc R . .
C35 C -0.30489(16) 0.85683(12) 0.17075(7) 0.0243(4) Uani 1 1 d . . .
H35 H -0.2950 0.8795 0.2028 0.029 Uiso 1 1 calc R . .
C36 C -0.29578(17) 0.90313(12) 0.12784(8) 0.0291(4) Uani 1 1 d . . .
H36 H -0.2799 0.9574 0.1306 0.035 Uiso 1 1 calc R . .
C37 C -0.31070(19) 0.86705(12) 0.08074(8) 0.0312(5) Uani 1 1 d . . .
H37 H -0.3041 0.8965 0.0513 0.037 Uiso 1 1 calc R . .
C38 C -0.33570(16) 0.78628(11) 0.07823(7) 0.0240(4) Uani 1 1 d . . .
H38 H -0.3466 0.7623 0.0465 0.029 Uiso 1 1 calc R . .
C39 C -0.14369(14) 0.44488(11) 0.07810(6) 0.0180(3) Uani 1 1 d . . .
H39 H -0.1763 0.4938 0.0708 0.022 Uiso 1 1 calc R . .
C40 C -0.18572(15) 0.39557(11) 0.11395(7) 0.0204(3) Uani 1 1 d . . .
H40 H -0.2452 0.4114 0.1302 0.024 Uiso 1 1 calc R . .
C41 C -0.13808(16) 0.32276(12) 0.12514(7) 0.0263(4) Uani 1 1 d . . .
H41 H -0.1644 0.2887 0.1491 0.032 Uiso 1 1 calc R . .
C42 C -0.01238(16) 0.35395(13) 0.06469(8) 0.0290(4) Uani 1 1 d . . .
H42 H 0.0472 0.3391 0.0482 0.035 Uiso 1 1 calc R . .
C43 C -0.05067(18) 0.30185(14) 0.09998(9) 0.0333(5) Uani 1 1 d . . .
H43 H -0.0173 0.2530 0.1066 0.040 Uiso 1 1 calc R . .
C44 C 0.14248(14) 0.54896(11) 0.08873(7) 0.0210(4) Uani 1 1 d . . .
H44 H 0.1708 0.4984 0.0840 0.025 Uiso 1 1 calc R . .
C45 C 0.18668(16) 0.59640(12) 0.12781(7) 0.0248(4) Uani 1 1 d . . .
H45 H 0.2441 0.5781 0.1485 0.030 Uiso 1 1 calc R . .
C46 C 0.14402(16) 0.67116(12) 0.13543(8) 0.0265(4) Uani 1 1 d . . .
H46 H 0.1721 0.7041 0.1614 0.032 Uiso 1 1 calc R . .
C47 C 0.05839(16) 0.69630(12) 0.10356(8) 0.0253(4) Uani 1 1 d . . .
H47 H 0.0279 0.7462 0.1081 0.030 Uiso 1 1 calc R . .
C48 C 0.01921(15) 0.64642(11) 0.06521(7) 0.0217(4) Uani 1 1 d . . .
H48 H -0.0377 0.6639 0.0439 0.026 Uiso 1 1 calc R . .
H2W9 H 0.472(2) 0.7014(18) 0.2313(12) 0.039(8) Uiso 1 1 d . . .
H1W4 H 0.707(2) 0.3154(18) 0.2343(11) 0.035(8) Uiso 1 1 d . . .
H1W2 H 0.153(2) 0.9216(19) 0.0684(10) 0.031(7) Uiso 1 1 d . . .
H2W0 H 0.140(2) 0.8696(16) 0.1586(11) 0.028(7) Uiso 1 1 d . . .
H2W5 H 0.665(3) 0.961(2) 0.3118(12) 0.054(9) Uiso 1 1 d . . .
H1W9 H 0.455(2) 0.647(2) 0.1993(12) 0.045(9) Uiso 1 1 d . . .
H1W6 H 0.911(3) 0.989(2) 0.1785(13) 0.058(9) Uiso 1 1 d . . .
H2W8 H 0.915(3) 0.957(2) 0.9549(12) 0.060(9) Uiso 1 1 d . . .
H2W6 H 0.978(2) 0.9362(19) 0.1668(11) 0.045(8) Uiso 1 1 d . . .
H2W4 H 0.749(2) 0.254(2) 0.2460(12) 0.047(10) Uiso 1 1 d . . .
H1W0 H 0.148(3) 0.8460(19) 0.2003(13) 0.051(9) Uiso 1 1 d . . .
H2W2 H 0.125(3) 0.862(2) 0.0566(13) 0.054(10) Uiso 1 1 d . . .
H1W5 H 0.758(3) 0.976(3) 0.2774(16) 0.094(13) Uiso 1 1 d . . .
H1W8 H 0.816(3) 0.926(2) 0.9617(12) 0.053(9) Uiso 1 1 d . . .
H1W1 H -0.0632(14) 0.8493(11) 1.0632(7) 0.000(4) Uiso 1 1 d . . .
H2W7 H 0.064(2) 0.9846(17) 0.9075(12) 0.042(8) Uiso 1 1 d . . .
H1W7 H 0.087(4) 1.000(3) 0.965(2) 0.135(18) Uiso 1 1 d . . .
H1W3 H -0.052(3) 0.8035(19) 0.9918(11) 0.077(8) Uiso 1 1 d . . .
H2W3 H 0.033(2) 0.8719(19) 0.9684(12) 0.071(8) Uiso 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'
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
_geom_angle_publ_flag
O7 Cu1 N6 88.78(5) . . ?
O7 Cu1 N8 87.27(5) . . ?
N6 Cu1 N8 170.25(6) . . ?
O7 Cu1 N7 178.20(5) . . ?
N6 Cu1 N7 92.90(6) . . ?
N8 Cu1 N7 90.97(6) . . ?
O7 Cu1 O5 91.42(5) . . ?
N6 Cu1 O5 94.21(5) . . ?
N8 Cu1 O5 94.80(5) . . ?
N7 Cu1 O5 89.12(5) . . ?
N4 Cu2 N1 176.06(6) . . ?
N4 Cu2 N3 92.24(6) . . ?
N1 Cu2 N3 90.38(6) . . ?
N4 Cu2 N5 87.02(6) . . ?
N1 Cu2 N5 90.12(6) . . ?
N3 Cu2 N5 175.16(6) . . ?
N4 Cu2 O3 106.94(5) . . ?
N1 Cu2 O3 75.75(5) . . ?
N3 Cu2 O3 94.81(5) . . ?
N5 Cu2 O3 89.98(5) . . ?
N4 Cu2 O1 102.63(5) . . ?
N1 Cu2 O1 74.69(5) . . ?
N3 Cu2 O1 84.42(5) . . ?
N5 Cu2 O1 91.07(5) . . ?
O3 Cu2 O1 150.43(4) . . ?
N9 Cu3 N9 180.00(9) . 3_565 ?
N9 Cu3 N10 89.21(6) . . ?
N9 Cu3 N10 90.79(6) 3_565 . ?
N9 Cu3 N10 90.79(6) . 3_565 ?
N9 Cu3 N10 89.21(6) 3_565 3_565 ?
N10 Cu3 N10 180.00(8) . 3_565 ?
N9 Cu3 O6 90.59(5) . . ?
N9 Cu3 O6 89.41(5) 3_565 . ?
N10 Cu3 O6 90.58(5) . . ?
N10 Cu3 O6 89.42(5) 3_565 . ?
N9 Cu3 O6 89.41(5) . 3_565 ?
N9 Cu3 O6 90.59(5) 3_565 3_565 ?
N10 Cu3 O6 89.42(5) . 3_565 ?
N10 Cu3 O6 90.58(5) 3_565 3_565 ?
O6 Cu3 O6 180.0 . 3_565 ?
C4 O1 Cu2 109.88(10) . . ?
C5 O3 Cu2 111.69(10) . . ?
C1 O5 Cu1 164.14(11) . . ?
C1 O6 Cu3 164.30(11) . . ?
C8 O7 Cu1 116.33(10) . . ?
C6 N1 C3 120.90(14) . . ?
C6 N1 Cu2 118.99(11) . . ?
C3 N1 Cu2 120.12(11) . . ?
C7 N2 C2 118.35(14) . . ?
C23 N3 C19 117.75(17) . . ?
C23 N3 Cu2 121.37(13) . . ?
C19 N3 Cu2 120.53(13) . . ?
C13 N4 C9 118.02(16) . . ?
C13 N4 Cu2 120.59(12) . . ?
C9 N4 Cu2 121.34(12) . . ?
C18 N5 C14 118.17(17) . . ?
C18 N5 Cu2 121.54(13) . . ?
C14 N5 Cu2 120.08(13) . . ?
C28 N6 C24 118.46(15) . . ?
C28 N6 Cu1 120.83(11) . . ?
C24 N6 Cu1 120.07(12) . . ?
C38 N7 C34 118.25(15) . . ?
C38 N7 Cu1 119.32(12) . . ?
C34 N7 Cu1 122.43(12) . . ?
C29 N8 C33 118.16(14) . . ?
C29 N8 Cu1 118.58(11) . . ?
C33 N8 Cu1 123.25(11) . . ?
C48 N9 C44 117.92(16) . . ?
C48 N9 Cu3 121.93(12) . . ?
C44 N9 Cu3 120.14(12) . . ?
O9 N11 O11 120.01(18) . . ?
O9 N11 O10 120.55(18) . . ?
O11 N11 O10 119.44(18) . . ?
C42 N10 C39 117.46(16) . . ?
C42 N10 Cu3 121.34(13) . . ?
C39 N10 Cu3 121.20(12) . . ?
O6 C1 O5 128.15(15) . . ?
O6 C1 C2 114.84(14) . . ?
O5 C1 C2 116.94(14) . . ?
N2 C2 C3 121.13(14) . . ?
N2 C2 C1 114.70(13) . . ?
C3 C2 C1 124.17(14) . . ?
N1 C3 C2 119.15(14) . . ?
N1 C3 C4 116.85(14) . . ?
C2 C3 C4 123.99(14) . . ?
O2 C4 O1 127.56(16) . . ?
O2 C4 C3 116.75(15) . . ?
O1 C4 C3 115.69(14) . . ?
O4 C5 O3 128.18(15) . . ?
O4 C5 C6 116.41(14) . . ?
O3 C5 C6 115.41(14) . . ?
N1 C6 C7 118.77(14) . . ?
N1 C6 C5 116.23(14) . . ?
C7 C6 C5 125.00(14) . . ?
N2 C7 C6 121.64(14) . . ?
N2 C7 C8 112.68(14) . 3_465 ?
C6 C7 C8 125.60(14) . 3_465 ?
O8 C8 O7 127.10(15) . . ?
O8 C8 C7 117.77(14) . 3_465 ?
O7 C8 C7 114.82(14) . 3_465 ?
N4 C9 C10 122.48(17) . . ?
C11 C10 C9 119.08(18) . . ?
C10 C11 C12 118.74(17) . . ?
C13 C12 C11 119.11(17) . . ?
N4 C13 C12 122.57(17) . . ?
N5 C14 C15 122.8(2) . . ?
C16 C15 C14 119.0(2) . . ?
C15 C16 C17 118.8(2) . . ?
C16 C17 C18 119.2(2) . . ?
N5 C18 C17 122.03(19) . . ?
N3 C19 C20 122.79(19) . . ?
C21 C20 C19 118.93(19) . . ?
C20 C21 C22 119.03(19) . . ?
C21 C22 C23 118.9(2) . . ?
N3 C23 C22 122.60(19) . . ?
N6 C24 C25 122.44(17) . . ?
C26 C25 C24 118.82(17) . . ?
C25 C26 C27 119.11(17) . . ?
C26 C27 C28 118.96(18) . . ?
N6 C28 C27 122.16(16) . . ?
N8 C29 C30 122.80(16) . . ?
C31 C30 C29 118.80(16) . . ?
C30 C31 C32 118.79(16) . . ?
C33 C32 C31 119.09(17) . . ?
N8 C33 C32 122.37(16) . . ?
N7 C34 C35 122.50(17) . . ?
C34 C35 C36 119.09(17) . . ?
C35 C36 C37 118.70(18) . . ?
C36 C37 C38 118.88(18) . . ?
N7 C38 C37 122.57(17) . . ?
N10 C39 C40 122.87(17) . . ?
C41 C40 C39 119.13(18) . . ?
C43 C41 C40 118.28(18) . . ?
N10 C42 C43 122.50(19) . . ?
C41 C43 C42 119.75(19) . . ?
N9 C44 C45 122.53(18) . . ?
C46 C45 C44 118.95(18) . . ?
C45 C46 C47 118.71(18) . . ?
C48 C47 C46 119.24(18) . . ?
N9 C48 C47 122.64(18) . . ?
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 O7 1.9827(12) . ?
Cu1 N6 2.0032(14) . ?
Cu1 N8 2.0135(14) . ?
Cu1 N7 2.0252(15) . ?
Cu1 O5 2.2612(12) . ?
Cu2 N4 1.9910(14) . ?
Cu2 N1 2.0185(14) . ?
Cu2 N3 2.0491(16) . ?
Cu2 N5 2.0656(16) . ?
Cu2 O3 2.3118(12) . ?
Cu2 O1 2.3976(12) . ?
Cu3 N9 2.0550(15) . ?
Cu3 N9 2.0550(15) 3_565 ?
Cu3 N10 2.0637(14) . ?
Cu3 N10 2.0637(15) 3_565 ?
Cu3 O6 2.3246(12) . ?
Cu3 O6 2.3246(12) 3_565 ?
O1 C4 1.263(2) . ?
O2 C4 1.235(2) . ?
O3 C5 1.262(2) . ?
O4 C5 1.240(2) . ?
O5 C1 1.246(2) . ?
O6 C1 1.244(2) . ?
O7 C8 1.271(2) . ?
O8 C8 1.236(2) . ?
O9 N11 1.239(2) . ?
O10 N11 1.257(2) . ?
O11 N11 1.240(2) . ?
N1 C6 1.336(2) . ?
N1 C3 1.340(2) . ?
N2 C7 1.336(2) . ?
N2 C2 1.342(2) . ?
N3 C23 1.336(3) . ?
N3 C19 1.350(2) . ?
N4 C13 1.340(2) . ?
N4 C9 1.342(2) . ?
N5 C18 1.341(2) . ?
N5 C14 1.342(3) . ?
N6 C28 1.342(2) . ?
N6 C24 1.345(2) . ?
N7 C38 1.341(2) . ?
N7 C34 1.342(2) . ?
N8 C29 1.344(2) . ?
N8 C33 1.347(2) . ?
N9 C48 1.345(2) . ?
N9 C44 1.349(2) . ?
N10 C42 1.342(2) . ?
N10 C39 1.343(2) . ?
C1 C2 1.523(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.524(2) . ?
C5 C6 1.528(2) . ?
C6 C7 1.401(2) . ?
C7 C8 1.518(2) 3_465 ?
C8 C7 1.518(2) 3_465 ?
C9 C10 1.383(3) . ?
C10 C11 1.376(3) . ?
C11 C12 1.382(3) . ?
C12 C13 1.379(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.376(4) . ?
C16 C17 1.381(3) . ?
C17 C18 1.388(3) . ?
C19 C20 1.382(3) . ?
C20 C21 1.372(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.388(3) . ?
C24 C25 1.382(3) . ?
C25 C26 1.381(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.385(2) . ?
C29 C30 1.384(2) . ?
C30 C31 1.384(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.382(2) . ?
C34 C35 1.382(3) . ?
C35 C36 1.385(3) . ?
C36 C37 1.385(3) . ?
C37 C38 1.386(3) . ?
C39 C40 1.389(2) . ?
C40 C41 1.380(3) . ?
C41 C43 1.374(3) . ?
C42 C43 1.388(3) . ?
C44 C45 1.388(3) . ?
C45 C46 1.380(3) . ?
C46 C47 1.389(3) . ?
C47 C48 1.378(3) . ?
