#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207196.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_7207196
loop_
_publ_author_name
'Ferrando-Soria, Jesús'
'Rood, Marcus T. M.'
'Julve, Miguel'
'Lloret, Francesc'
'Journaux, Yves'
'Pasán, Jorge'
'Ruiz-Pérez, Catalina'
'Fabelo, Oscar'
'Pardo, Emilio'
_publ_section_title
;
 Influence of the alkaline earth cations on the topology of MII/CuII
 mixed-metal--organic frameworks (M = Ca, Sr and Ba)
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              761
_journal_paper_doi               10.1039/c1ce06203d
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C202 H324 Ca4 Cu6 N16 O49 S10'
_chemical_formula_weight         4614.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.125(3)
_cell_length_b                   25.632(5)
_cell_length_c                   30.125(6)
_cell_measurement_temperature    100(2)
_cell_volume                     12393(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'monocromatic synchrotron'
_diffrn_radiation_wavelength     0.73790
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            146548
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.63
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    0.743
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4932
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.0246(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         25945
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.722
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1131
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3590
_refine_ls_wR_factor_ref         0.3768
_reflns_number_gt                21675
_reflns_number_total             25945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06203d.txt
_cod_data_source_block           Cu_Ca
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207196
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 0.44749(3) 0.22632(2) 0.763781(19) 0.0473(2) Uani 1 1 d . . .
Cu2 Cu -0.05504(4) 0.24296(4) 0.513861(19) 0.0685(3) Uani 1 1 d . . .
Cu3 Cu -0.15734(4) 0.02326(2) 0.33278(2) 0.0483(2) Uani 1 1 d . . .
Ca1 Ca 0.11793(5) 0.19467(3) 0.68221(3) 0.0392(3) Uani 1 1 d . . .
Ca2 Ca 0.77950(5) 0.25919(3) 0.84023(3) 0.0382(3) Uani 1 1 d . . .
S1 S 0.10889(9) 0.26963(6) 0.77663(4) 0.0562(4) Uani 1 1 d . . .
S2A S 0.80515(11) 0.18393(7) 0.74464(5) 0.0542(6) Uani 0.749(5) 1 d P . .
S2B S 0.8787(4) 0.1918(3) 0.7593(2) 0.069(2) Uani 0.251(5) 1 d P . .
O21A O -0.2222(9) 0.0662(4) 0.1470(2) 0.194(5) Uani 1 1 d . . .
C66A C -0.1073(11) 0.1189(4) 0.1980(3) 0.160(6) Uani 0.589(6) 1 d P A 1
H66A H -0.0875 0.1537 0.1941 0.239 Uiso 0.589(6) 1 calc PR A 1
H66B H -0.0791 0.0953 0.1797 0.239 Uiso 0.589(6) 1 calc PR A 1
H66C H -0.0963 0.1089 0.2288 0.239 Uiso 0.589(6) 1 calc PR A 1
S3A S -0.2362(3) 0.11579(14) 0.17938(11) 0.0958(14) Uani 0.589(6) 1 d P A 1
C65A C -0.2703(8) 0.0917(5) 0.2300(4) 0.138(4) Uani 0.589(6) 1 d P A 1
H67D H -0.3216 0.1084 0.2354 0.207 Uiso 0.589(6) 1 calc PR A 1
H67E H -0.2288 0.0990 0.2542 0.207 Uiso 0.589(6) 1 calc PR A 1
H67F H -0.2787 0.0547 0.2277 0.207 Uiso 0.589(6) 1 calc PR A 1
C66B C -0.1073(11) 0.1189(4) 0.1980(3) 0.160(6) Uani 0.411(6) 1 d P A 2
H66G H -0.1269 0.1542 0.1980 0.239 Uiso 0.411(6) 1 calc PR A 2
H66H H -0.0763 0.1134 0.1728 0.239 Uiso 0.411(6) 1 calc PR A 2
H66I H -0.0720 0.1124 0.2250 0.239 Uiso 0.411(6) 1 calc PR A 2
S3B S -0.1898(4) 0.07748(19) 0.19512(15) 0.097(2) Uani 0.411(6) 1 d P A 2
C65B C -0.2703(8) 0.0917(5) 0.2300(4) 0.138(4) Uani 0.411(6) 1 d P A 2
H67J H -0.3029 0.1205 0.2177 0.207 Uiso 0.411(6) 1 calc PR A 2
H67K H -0.2458 0.1005 0.2593 0.207 Uiso 0.411(6) 1 calc PR A 2
H67L H -0.3054 0.0617 0.2317 0.207 Uiso 0.411(6) 1 calc PR A 2
S4 S 0.4424(2) 0.8147(3) 0.52921(12) 0.209(3) Uani 1 1 d D . .
S5 S 0.2345(5) 0.37569(15) 0.6405(3) 0.252(4) Uani 1 1 d D . .
O1 O 0.2425(2) 0.24401(15) 0.68510(13) 0.0610(10) Uani 1 1 d . . .
O2 O 0.3719(2) 0.25501(15) 0.71625(13) 0.0613(10) Uani 1 1 d . . .
O3 O 0.2158(2) 0.17116(13) 0.74735(11) 0.0495(7) Uani 1 1 d . . .
O4 O 0.5327(2) 0.18931(13) 0.80239(11) 0.0489(7) Uani 1 1 d . . .
O5 O 0.6607(2) 0.20327(12) 0.83416(11) 0.0483(7) Uani 1 1 d . . .
O6 O 0.6714(2) 0.29113(14) 0.78529(13) 0.0589(9) Uani 1 1 d . . .
O7 O 0.0593(3) 0.24178(18) 0.54179(12) 0.0638(10) Uani 1 1 d . . .
O8 O 0.1273(2) 0.22984(15) 0.60854(11) 0.0530(8) Uani 1 1 d . . .
O9 O -0.0172(2) 0.20611(17) 0.64224(10) 0.0567(9) Uani 1 1 d . . .
O10 O -0.1675(3) 0.2563(2) 0.48533(12) 0.0700(12) Uani 1 1 d . . .
O11 O -0.2322(2) 0.26732(14) 0.41712(10) 0.0487(8) Uani 1 1 d . . .
O12 O -0.0877(2) 0.24746(15) 0.38176(10) 0.0508(8) Uani 1 1 d . . .
O13 O -0.1192(2) 0.08715(13) 0.30673(12) 0.0540(8) Uani 1 1 d . . .
O14 O -0.1481(2) 0.17261(13) 0.30536(10) 0.0462(7) Uani 1 1 d . . .
O15 O -0.2473(2) 0.15796(13) 0.37217(11) 0.0518(8) Uani 1 1 d . . .
O16 O -0.2014(3) -0.04041(13) 0.35680(13) 0.0591(9) Uani 1 1 d . . .
O17 O -0.1842(2) -0.12632(13) 0.35339(12) 0.0538(8) Uani 1 1 d . . .
O18 O -0.0613(2) -0.11246(12) 0.29919(11) 0.0451(7) Uani 1 1 d . . .
O19 O 0.0669(2) 0.25349(15) 0.73161(11) 0.0553(9) Uani 1 1 d . . .
O20 O 0.8304(3) 0.19989(15) 0.79055(11) 0.0597(9) Uani 1 1 d . . .
O22 O 0.4772(8) 0.8542(7) 0.4962(4) 0.84(5) Uani 1 1 d D . .
O23 O 0.2582(11) 0.3861(7) 0.6883(6) 0.45(2) Uani 1 1 d D . .
N1 N 0.3541(3) 0.18242(17) 0.77591(13) 0.0498(9) Uani 1 1 d . . .
N2 N 0.5333(3) 0.27872(17) 0.75910(16) 0.0547(10) Uani 1 1 d . . .
N3 N -0.0853(3) 0.2245(2) 0.57233(14) 0.0681(14) Uani 1 1 d . . .
N4 N -0.0224(3) 0.2446(2) 0.45324(13) 0.0543(10) Uani 1 1 d . . .
N5 N -0.2261(3) 0.06909(15) 0.36493(14) 0.0492(9) Uani 1 1 d . . .
N6 N -0.0854(3) -0.02405(14) 0.30339(13) 0.0444(8) Uani 1 1 d . . .
C1 C 0.3006(3) 0.2331(2) 0.71336(17) 0.0520(11) Uani 1 1 d . . .
C2 C 0.2865(3) 0.19176(18) 0.74818(15) 0.0449(10) Uani 1 1 d . . .
C3 C 0.3513(3) 0.1465(2) 0.81248(16) 0.0519(11) Uani 1 1 d . . .
C4 C 0.3612(3) 0.1671(3) 0.85591(17) 0.0606(13) Uani 1 1 d . . .
C5 C 0.3596(4) 0.1306(3) 0.89104(19) 0.0744(18) Uani 1 1 d . . .
H5 H 0.3667 0.1429 0.9202 0.089 Uiso 1 1 calc R . .
C6 C 0.3482(5) 0.0784(4) 0.8844(2) 0.086(2) Uani 1 1 d . . .
H6 H 0.3451 0.0557 0.9083 0.103 Uiso 1 1 calc R . .
C7 C 0.3418(4) 0.0609(3) 0.8429(2) 0.0778(18) Uani 1 1 d . . .
H7 H 0.3366 0.0251 0.8384 0.093 Uiso 1 1 calc R . .
C8 C 0.3422(4) 0.0937(2) 0.80491(18) 0.0609(13) Uani 1 1 d . . .
C9 C 0.3377(4) 0.0710(2) 0.75864(19) 0.0677(15) Uani 1 1 d . . .
H9A H 0.3313 0.0338 0.7602 0.102 Uiso 1 1 calc R . .
H9B H 0.3881 0.0790 0.7455 0.102 Uiso 1 1 calc R . .
H9C H 0.2910 0.0856 0.7407 0.102 Uiso 1 1 calc R . .
C10 C 0.3773(4) 0.2231(3) 0.8642(2) 0.0711(16) Uani 1 1 d . . .
H10A H 0.3826 0.2296 0.8957 0.107 Uiso 1 1 calc R . .
H10B H 0.3319 0.2432 0.8501 0.107 Uiso 1 1 calc R . .
H10C H 0.4280 0.2329 0.8520 0.107 Uiso 1 1 calc R . .
C11 C 0.5995(3) 0.21504(18) 0.80805(15) 0.0455(10) Uani 1 1 d . . .
C12 C 0.6045(3) 0.26644(18) 0.78228(17) 0.0481(10) Uani 1 1 d . . .
C13 C 0.5253(3) 0.3272(2) 0.73505(19) 0.0575(12) Uani 1 1 d . . .
C14 C 0.5026(5) 0.3716(2) 0.7559(2) 0.0784(19) Uani 1 1 d . . .
C15 C 0.4932(6) 0.4192(3) 0.7324(3) 0.093(2) Uani 1 1 d . . .
H15 H 0.4777 0.4492 0.7469 0.112 Uiso 1 1 calc R . .
C16 C 0.5068(5) 0.4210(3) 0.6891(3) 0.091(2) Uani 1 1 d D . .
H16 H 0.5054 0.4526 0.6739 0.109 Uiso 1 1 calc R . .
C17 C 0.5226(8) 0.3759(4) 0.6679(3) 0.119(4) Uani 1 1 d D . .
H17 H 0.5276 0.3772 0.6374 0.143 Uiso 1 1 calc R . .
C18 C 0.5318(7) 0.3273(3) 0.6895(3) 0.098(3) Uani 1 1 d . . .
C19 C 0.4995(7) 0.3694(3) 0.8063(3) 0.106(3) Uani 1 1 d . . .
H19A H 0.4849 0.4031 0.8170 0.159 Uiso 1 1 calc R . .
H19B H 0.5531 0.3593 0.8204 0.159 Uiso 1 1 calc R . .
H19C H 0.4585 0.3443 0.8133 0.159 Uiso 1 1 calc R . .
C20 C 0.5478(11) 0.2779(5) 0.6653(4) 0.167(7) Uani 1 1 d . . .
H20A H 0.5251 0.2490 0.6803 0.251 Uiso 0.50 1 calc PR . .
H20B H 0.6068 0.2732 0.6648 0.251 Uiso 0.50 1 calc PR . .
H20C H 0.5219 0.2800 0.6353 0.251 Uiso 0.50 1 calc PR . .
H20D H 0.5774 0.2858 0.6399 0.251 Uiso 0.50 1 calc PR . .
H20E H 0.4957 0.2616 0.6554 0.251 Uiso 0.50 1 calc PR . .
H20F H 0.5806 0.2548 0.6849 0.251 Uiso 0.50 1 calc PR . .
C21 C 0.0629(3) 0.2316(2) 0.58333(15) 0.0493(11) Uani 1 1 d . . .
C22 C -0.0202(3) 0.2190(2) 0.60248(15) 0.0546(12) Uani 1 1 d . . .
C23 C -0.1643(4) 0.2159(4) 0.58499(19) 0.0775(19) Uani 1 1 d . . .
C24 C -0.2214(4) 0.2616(4) 0.5883(2) 0.083(2) Uani 1 1 d . . .
C25 C -0.2978(7) 0.2526(5) 0.5985(4) 0.115(3) Uani 1 1 d . . .
H25 H -0.3346 0.2800 0.6015 0.139 Uiso 1 1 calc R . .
C26 C -0.3236(6) 0.1986(5) 0.6051(4) 0.108(3) Uani 1 1 d . . .
H26 H -0.3786 0.1931 0.6107 0.129 Uiso 1 1 calc R . .
C27 C -0.2719(9) 0.1541(9) 0.6037(3) 0.181(8) Uani 1 1 d . . .
H27 H -0.2895 0.1204 0.6093 0.217 Uiso 1 1 calc R . .
C28 C -0.1848(5) 0.1670(4) 0.5919(2) 0.087(2) Uani 1 1 d . . .
C29 C -0.1316(8) 0.1199(4) 0.5897(2) 0.119(4) Uani 1 1 d . . .
H29A H -0.1620 0.0896 0.5976 0.179 Uiso 1 1 calc R . .
H29B H -0.0824 0.1237 0.6102 0.179 Uiso 1 1 calc R . .
H29C H -0.1158 0.1159 0.5600 0.179 Uiso 1 1 calc R . .
C30 C -0.1928(6) 0.3138(4) 0.5793(3) 0.102(3) Uani 1 1 d . . .
H30A H -0.1367 0.3122 0.5712 0.153 Uiso 1 1 calc R . .
H30B H -0.1943 0.3349 0.6055 0.153 Uiso 1 1 calc R . .
H30C H -0.2283 0.3288 0.5552 0.153 Uiso 1 1 calc R . .
C31 C -0.1696(3) 0.2583(2) 0.44296(15) 0.0507(11) Uani 1 1 d . . .
C32 C -0.0876(3) 0.24950(19) 0.42331(15) 0.0468(10) Uani 1 1 d . . .
C33 C 0.0570(3) 0.2326(3) 0.43824(16) 0.0604(14) Uani 1 1 d . . .
C34 C 0.1207(4) 0.2697(3) 0.4423(2) 0.0691(16) Uani 1 1 d . . .
C35 C 0.1961(4) 0.2565(3) 0.4254(2) 0.080(2) Uani 1 1 d . . .
H35 H 0.2379 0.2815 0.4256 0.096 Uiso 1 1 calc R . .
C36 C 0.2101(4) 0.2077(4) 0.4085(2) 0.082(2) Uani 1 1 d . . .
H36 H 0.2615 0.1996 0.3987 0.098 Uiso 1 1 calc R . .
C37 C 0.1475(4) 0.1711(3) 0.4063(2) 0.0780(19) Uani 1 1 d . . .
H37 H 0.1567 0.1384 0.3945 0.094 Uiso 1 1 calc R . .
C38 C 0.0710(3) 0.1821(3) 0.42144(16) 0.0617(14) Uani 1 1 d . . .
C39 C 0.0048(4) 0.1431(3) 0.4181(2) 0.0784(19) Uani 1 1 d . . .
H39A H -0.0439 0.1574 0.4295 0.118 Uiso 1 1 calc R . .
H39B H 0.0229 0.1129 0.4351 0.118 Uiso 1 1 calc R . .
H39C H -0.0082 0.1335 0.3874 0.118 Uiso 1 1 calc R . .
C40 C 0.1061(5) 0.3208(3) 0.4624(3) 0.088(2) Uani 1 1 d . . .
H40A H 0.1555 0.3418 0.4625 0.133 Uiso 1 1 calc R . .
H40B H 0.0926 0.3159 0.4925 0.133 Uiso 1 1 calc R . .
H40C H 0.0607 0.3381 0.4454 0.133 Uiso 1 1 calc R . .
C41 C -0.1557(3) 0.12770(18) 0.31948(15) 0.0451(10) Uani 1 1 d . . .
C42 C -0.2153(3) 0.11951(18) 0.35654(15) 0.0465(10) Uani 1 1 d . . .
C43 C -0.2835(3) 0.05463(18) 0.39591(17) 0.0504(11) Uani 1 1 d . . .
C44 C -0.2640(4) 0.0623(2) 0.44149(18) 0.0630(14) Uani 1 1 d . . .
C45 C -0.3217(5) 0.0482(3) 0.4705(2) 0.0773(18) Uani 1 1 d . . .
H45 H -0.3106 0.0545 0.5009 0.093 Uiso 1 1 calc R . .
C46 C -0.3966(5) 0.0246(2) 0.4543(3) 0.077(2) Uani 1 1 d . . .
H46 H -0.4343 0.0141 0.4740 0.093 Uiso 1 1 calc R . .
C47 C -0.4144(4) 0.0169(2) 0.4097(3) 0.0736(17) Uani 1 1 d . . .
H47 H -0.4651 0.0019 0.3993 0.088 Uiso 1 1 calc R . .
C48 C -0.3591(4) 0.0308(2) 0.3792(2) 0.0613(13) Uani 1 1 d . . .
C49 C -0.3763(4) 0.0192(3) 0.3306(3) 0.0799(18) Uani 1 1 d . . .
H49A H -0.3309 0.0315 0.3151 0.120 Uiso 1 1 calc R . .
H49B H -0.4268 0.0364 0.3191 0.120 Uiso 1 1 calc R . .
H49C H -0.3824 -0.0178 0.3264 0.120 Uiso 1 1 calc R . .
C50 C -0.1828(4) 0.0864(3) 0.45912(19) 0.0717(16) Uani 1 1 d . . .
H50A H -0.1801 0.0887 0.4910 0.108 Uiso 1 1 calc R . .
H50B H -0.1786 0.1208 0.4468 0.108 Uiso 1 1 calc R . .
H50C H -0.1376 0.0653 0.4508 0.108 Uiso 1 1 calc R . .
C51 C -0.1673(3) -0.08174(19) 0.34315(16) 0.0477(10) Uani 1 1 d . . .
C52 C -0.0986(3) -0.07329(18) 0.31267(14) 0.0425(9) Uani 1 1 d . . .
C53 C -0.0262(3) -0.01072(19) 0.2731(2) 0.0563(12) Uani 1 1 d . . .
C54 C 0.0474(4) 0.0138(2) 0.2889(3) 0.0692(16) Uani 1 1 d . . .
C55 C 0.1029(5) 0.0273(2) 0.2574(3) 0.088(2) Uani 1 1 d . . .
H55 H 0.1532 0.0433 0.2671 0.105 Uiso 1 1 calc R . .
C56 C 0.0843(6) 0.0174(3) 0.2124(3) 0.093(3) Uani 1 1 d . . .
H56 H 0.1216 0.0273 0.1922 0.112 Uiso 1 1 calc R . .
C57 C 0.0123(6) -0.0066(3) 0.1974(3) 0.094(3) Uani 1 1 d . . .
H57 H 0.0007 -0.0138 0.1672 0.113 Uiso 1 1 calc R . .
C58 C -0.0456(4) -0.0211(2) 0.2280(2) 0.0649(15) Uani 1 1 d . . .
C59 C -0.1245(5) -0.0478(3) 0.2100(2) 0.0778(18) Uani 1 1 d . . .
H59A H -0.1570 -0.0562 0.2341 0.117 Uiso 1 1 calc R . .
H59B H -0.1111 -0.0793 0.1950 0.117 Uiso 1 1 calc R . .
H59C H -0.1559 -0.0252 0.1893 0.117 Uiso 1 1 calc R . .
C60 C 0.0642(5) 0.0252(3) 0.3365(3) 0.089(2) Uani 1 1 d . . .
H60A H 0.1176 0.0418 0.3419 0.133 Uiso 1 1 calc R . .
H60B H 0.0644 -0.0067 0.3532 0.133 Uiso 1 1 calc R . .
H60C H 0.0218 0.0479 0.3457 0.133 Uiso 1 1 calc R . .
C61 C 0.0516(5) 0.3251(3) 0.7919(2) 0.0778(18) Uani 1 1 d . . .
H61A H 0.0646 0.3544 0.7740 0.117 Uiso 1 1 calc R . .
H61B H 0.0663 0.3330 0.8228 0.117 Uiso 1 1 calc R . .
H61C H -0.0070 0.3177 0.7871 0.117 Uiso 1 1 calc R . .
C62 C 0.0732(6) 0.2239(3) 0.8152(2) 0.087(2) Uani 1 1 d . . .
H62A H 0.0986 0.1906 0.8112 0.130 Uiso 1 1 calc R . .
H62B H 0.0137 0.2206 0.8100 0.130 Uiso 1 1 calc R . .
H62C H 0.0879 0.2359 0.8451 0.130 Uiso 1 1 calc R . .
C63 C 0.8798(5) 0.1369(3) 0.7300(2) 0.085(2) Uani 1 1 d . . .
H63A H 0.8519 0.1099 0.7122 0.128 Uiso 1 1 calc R . .
H63B H 0.9074 0.1219 0.7567 0.128 Uiso 1 1 calc R . .
H63C H 0.9201 0.1536 0.7134 0.128 Uiso 1 1 calc R . .
C64 C 0.8364(6) 0.2367(3) 0.7113(2) 0.091(2) Uani 1 1 d . . .
H64A H 0.7906 0.2469 0.6904 0.136 Uiso 1 1 calc R . .
H64B H 0.8823 0.2258 0.6954 0.136 Uiso 1 1 calc R . .
H64C H 0.8533 0.2657 0.7301 0.136 Uiso 1 1 calc R . .
C67 C 0.4431(6) 0.8311(5) 0.5851(3) 0.120(3) Uani 1 1 d D . .
H67A H 0.4996 0.8346 0.5981 0.179 Uiso 1 1 calc R . .
H67B H 0.4157 0.8043 0.6005 0.179 Uiso 1 1 calc R . .
H67C H 0.4144 0.8636 0.5878 0.179 Uiso 1 1 calc R . .
C68 C 0.3340(5) 0.8109(4) 0.5167(3) 0.100(2) Uani 1 1 d D . .
H68A H 0.3215 0.8024 0.4857 0.149 Uiso 1 1 calc R . .
H68B H 0.3093 0.8438 0.5228 0.149 Uiso 1 1 calc R . .
H68C H 0.3120 0.7843 0.5347 0.149 Uiso 1 1 calc R . .
C69 C 0.1319(10) 0.3528(5) 0.6475(9) 0.258(12) Uani 1 1 d D . .
H69A H 0.1331 0.3157 0.6514 0.387 Uiso 1 1 calc R . .
H69B H 0.0952 0.3616 0.6216 0.387 Uiso 1 1 calc R . .
H69C H 0.1125 0.3690 0.6733 0.387 Uiso 1 1 calc R . .
C70 C 0.2178(8) 0.4345(3) 0.6334(4) 0.120(4) Uani 1 1 d D . .
H70A H 0.2516 0.4476 0.6114 0.180 Uiso 0.50 1 calc PR . .
H70B H 0.2314 0.4527 0.6610 0.180 Uiso 0.50 1 calc PR . .
H70C H 0.1601 0.4399 0.6235 0.180 Uiso 0.50 1 calc PR . .
H70D H 0.1771 0.4459 0.6526 0.180 Uiso 0.50 1 calc PR . .
H70E H 0.1973 0.4407 0.6029 0.180 Uiso 0.50 1 calc PR . .
H70F H 0.2687 0.4536 0.6404 0.180 Uiso 0.50 1 calc PR . .
O1W O -0.1671(8) 0.0379(5) 0.0394(3) 0.235(7) Uani 1 1 d . . .
O2W O 0.008(2) 0.3603(7) 0.5526(15) 0.41(3) Uani 0.50 1 d P . .
N8 N 0.3097(3) 0.3514(2) 1.04067(16) 0.0709(14) Uani 1 1 d . . .
C87 C 0.3532(5) 0.3922(3) 1.0154(2) 0.0782(18) Uani 1 1 d . . .
H87A H 0.4129 0.3875 1.0216 0.117 Uiso 1 1 calc R . .
H87B H 0.3393 0.4263 1.0264 0.117 Uiso 1 1 calc R . .
C88 C 0.3311(5) 0.3908(4) 0.9652(2) 0.097(3) Uani 1 1 d . . .
H88A H 0.2709 0.3912 0.9590 0.145 Uiso 1 1 calc R . .
H88B H 0.3515 0.3585 0.9535 0.145 Uiso 1 1 calc R . .
C89 C 0.3678(6) 0.4369(4) 0.9414(3) 0.098(2) Uani 1 1 d . . .
H89A H 0.3480 0.4691 0.9536 0.147 Uiso 1 1 calc R . .
H89B H 0.4280 0.4363 0.9475 0.147 Uiso 1 1 calc R . .
C90 C 0.3464(7) 0.4371(6) 0.8924(3) 0.139(5) Uani 1 1 d . . .
H90A H 0.3708 0.4671 0.8797 0.208 Uiso 1 1 calc R . .
H90B H 0.2870 0.4383 0.8860 0.208 Uiso 1 1 calc R . .
H90C H 0.3676 0.4059 0.8799 0.208 Uiso 1 1 calc R . .
C91 C 0.3345(5) 0.3598(3) 1.0913(2) 0.0760(17) Uani 1 1 d . . .
H91A H 0.3153 0.3941 1.0992 0.114 Uiso 1 1 calc R . .
H91B H 0.3044 0.3345 1.1075 0.114 Uiso 1 1 calc R . .
C92 C 0.4230(5) 0.3557(3) 1.1069(2) 0.0831(19) Uani 1 1 d . . .
H92A H 0.4548 0.3810 1.0916 0.125 Uiso 1 1 calc R . .
H92B H 0.4435 0.3211 1.1008 0.125 Uiso 1 1 calc R . .
C93 C 0.4325(6) 0.3664(4) 1.1576(3) 0.096(2) Uani 1 1 d . . .
H93A H 0.4068 0.3997 1.1628 0.144 Uiso 1 1 calc R . .
H93B H 0.4015 0.3399 1.1720 0.144 Uiso 1 1 calc R . .
C94 C 0.5176(7) 0.3673(4) 1.1794(3) 0.107(3) Uani 1 1 d . . .
H94A H 0.5161 0.3727 1.2109 0.160 Uiso 1 1 calc R . .
H94B H 0.5481 0.3951 1.1672 0.160 Uiso 1 1 calc R . .
H94C H 0.5444 0.3346 1.1745 0.160 Uiso 1 1 calc R . .
C95 C 0.2172(4) 0.3528(3) 1.0335(2) 0.0764(17) Uani 1 1 d . . .
H95A H 0.1997 0.3381 1.0045 0.115 Uiso 1 1 calc R . .
H95B H 0.1948 0.3309 1.0558 0.115 Uiso 1 1 calc R . .
C96 C 0.1816(6) 0.4051(3) 1.0360(2) 0.088(2) Uani 1 1 d . . .
H96A H 0.1930 0.4249 1.0099 0.132 Uiso 1 1 calc R . .
H96B H 0.2078 0.4230 1.0621 0.132 Uiso 1 1 calc R . .
C97 C 0.0870(5) 0.4027(4) 1.0387(3) 0.095(2) Uani 1 1 d . . .
H97A H 0.0756 0.3819 1.0644 0.142 Uiso 1 1 calc R . .
H97B H 0.0608 0.3857 1.0122 0.142 Uiso 1 1 calc R . .
C98 C 0.0492(8) 0.4577(5) 1.0428(5) 0.152(5) Uani 1 1 d . . .
H98A H -0.0096 0.4548 1.0450 0.228 Uiso 1 1 calc R . .
H98B H 0.0587 0.4779 1.0169 0.228 Uiso 1 1 calc R . .
H98C H 0.0751 0.4746 1.0690 0.228 Uiso 1 1 calc R . .
C100 C 0.3389(5) 0.2955(3) 1.0286(3) 0.0792(18) Uani 1 1 d . . .
H10D H 0.3275 0.2911 0.9966 0.119 Uiso 1 1 calc R . .
H10E H 0.3989 0.2939 1.0354 0.119 Uiso 1 1 calc R . .
C101 C 0.3033(7) 0.2518(4) 1.0499(4) 0.110(3) Uani 1 1 d . . .
H10F H 0.2443 0.2500 1.0401 0.165 Uiso 1 1 calc R . .
H10G H 0.3090 0.2574 1.0819 0.165 Uiso 1 1 calc R . .
C102 C 0.3438(9) 0.2002(5) 1.0398(6) 0.155(6) Uani 1 1 d D . .
H10H H 0.3436 0.1961 1.0078 0.233 Uiso 1 1 calc R . .
H10I H 0.3119 0.1718 1.0509 0.233 Uiso 1 1 calc R . .
C103 C 0.4337(11) 0.1978(8) 1.0617(10) 0.286(17) Uani 1 1 d D . .
H10J H 0.4620 0.1689 1.0497 0.429 Uiso 0.50 1 calc PR . .
H10K H 0.4333 0.1936 1.0933 0.429 Uiso 0.50 1 calc PR . .
H10L H 0.4620 0.2296 1.0557 0.429 Uiso 0.50 1 calc PR . .
H10M H 0.4429 0.2258 1.0827 0.429 Uiso 0.50 1 calc PR . .
H10N H 0.4716 0.2012 1.0391 0.429 Uiso 0.50 1 calc PR . .
H10O H 0.4428 0.1651 1.0768 0.429 Uiso 0.50 1 calc PR . .
N7 N 0.3222(4) 0.56564(18) 0.61234(19) 0.0773(16) Uani 1 1 d . B .
C71 C 0.3507(5) 0.5772(2) 0.6599(2) 0.082(2) Uani 1 1 d . . .
H71A H 0.3304 0.6116 0.6669 0.099 Uiso 1 1 calc R . .
H71B H 0.4111 0.5789 0.6629 0.099 Uiso 1 1 calc R . .
C72 C 0.3243(5) 0.5389(3) 0.6951(2) 0.085(2) Uani 1 1 d . . .
H72A H 0.2640 0.5386 0.6943 0.102 Uiso 1 1 calc R . .
H72B H 0.3423 0.5040 0.6881 0.102 Uiso 1 1 calc R . .
C73 C 0.3613(6) 0.5539(4) 0.7406(3) 0.109(3) Uani 1 1 d . . .
H73A H 0.3506 0.5907 0.7451 0.130 Uiso 1 1 calc R . .
H73B H 0.4213 0.5494 0.7420 0.130 Uiso 1 1 calc R . .
C74 C 0.3281(7) 0.5227(4) 0.7792(3) 0.120(4) Uani 1 1 d . . .
H74A H 0.3558 0.5342 0.8072 0.180 Uiso 1 1 calc R . .
H74B H 0.3388 0.4862 0.7754 0.180 Uiso 1 1 calc R . .
H74C H 0.2692 0.5282 0.7791 0.180 Uiso 1 1 calc R . .
C75 C 0.3424(7) 0.6124(3) 0.5850(2) 0.103(3) Uani 1 1 d D . .
H75A H 0.3175 0.6040 0.5553 0.123 Uiso 1 1 calc R . .
H75B H 0.3077 0.6398 0.5956 0.123 Uiso 1 1 calc R . .
C76 C 0.4208(8) 0.6402(6) 0.5768(5) 0.47(3) Uani 1 1 d D . .
H76A H 0.4303 0.6629 0.6025 0.559 Uiso 1 1 calc R . .
H76B H 0.4627 0.6131 0.5814 0.559 Uiso 1 1 calc R . .
C77 C 0.4504(14) 0.6712(6) 0.5411(9) 0.45(3) Uani 1 1 d D . .
H77A H 0.4611 0.7071 0.5500 0.535 Uiso 1 1 calc R . .
H77B H 0.4997 0.6563 0.5301 0.535 Uiso 1 1 calc R . .
C78 C 0.3784(8) 0.6663(4) 0.5098(3) 0.106(3) Uani 1 1 d D . .
H78A H 0.3770 0.6945 0.4888 0.128 Uiso 1 1 calc R . .
H78B H 0.3291 0.6672 0.5253 0.128 Uiso 1 1 calc R . .
H78C H 0.3807 0.6337 0.4941 0.128 Uiso 1 1 calc R . .
C79 C 0.2290(5) 0.5576(3) 0.6059(2) 0.081(2) Uani 1 1 d . . .
H79A H 0.2167 0.5248 0.6199 0.097 Uiso 1 1 calc R . .
H79B H 0.2131 0.5538 0.5742 0.097 Uiso 1 1 calc R . .
C80 C 0.1733(5) 0.5992(3) 0.6235(2) 0.086(2) Uani 1 1 d . . .
H80A H 0.1884 0.6331 0.6124 0.104 Uiso 1 1 calc R . .
H80B H 0.1819 0.6000 0.6558 0.104 Uiso 1 1 calc R . .
C81 C 0.0817(5) 0.5884(3) 0.6090(2) 0.0804(18) Uani 1 1 d . . .
H81A H 0.0703 0.5519 0.6141 0.096 Uiso 1 1 calc R . .
H81B H 0.0712 0.5949 0.5772 0.096 Uiso 1 1 calc R . .
C82 C 0.0220(6) 0.6216(3) 0.6335(2) 0.085(2) Uani 1 1 d . . .
H82A H -0.0344 0.6131 0.6229 0.128 Uiso 1 1 calc R . .
H82B H 0.0320 0.6579 0.6281 0.128 Uiso 1 1 calc R . .
H82C H 0.0309 0.6148 0.6649 0.128 Uiso 1 1 calc R . .
C83 C 0.3644(5) 0.5167(3) 0.5984(3) 0.093(2) Uani 1 1 d D . .
H83A H 0.4240 0.5227 0.6030 0.111 Uiso 0.505(13) 1 calc PR B 1
H83B H 0.3517 0.4893 0.6189 0.111 Uiso 0.505(13) 1 calc PR B 1
H83C H 0.3323 0.5063 0.5710 0.111 Uiso 0.495(13) 1 d PR B 2
H83D H 0.3548 0.4902 0.6203 0.111 Uiso 0.495(13) 1 d PR B 2
C84 C 0.3472(9) 0.4976(5) 0.5561(4) 0.073(4) Uani 0.505(13) 1 d PD B 1
H84A H 0.3573 0.5240 0.5342 0.087 Uiso 0.505(13) 1 calc PR B 1
H84B H 0.2894 0.4867 0.5512 0.087 Uiso 0.505(13) 1 calc PR B 1
C85 C 0.4049(10) 0.4511(5) 0.5521(4) 0.077(4) Uani 0.505(13) 1 d PD B 1
H85A H 0.4613 0.4602 0.5635 0.093 Uiso 0.505(13) 1 calc PR B 1
H85B H 0.3869 0.4220 0.5694 0.093 Uiso 0.505(13) 1 calc PR B 1
C86 C 0.4025(18) 0.4365(7) 0.5055(4) 0.142(11) Uani 0.505(13) 1 d PD B 1
H86A H 0.4398 0.4078 0.5024 0.213 Uiso 0.505(13) 1 calc PR B 1
H86B H 0.4191 0.4657 0.4885 0.213 Uiso 0.505(13) 1 calc PR B 1
H86C H 0.3468 0.4263 0.4948 0.213 Uiso 0.505(13) 1 calc PR B 1
C84B C 0.4509(7) 0.5065(5) 0.5922(5) 0.098(6) Uani 0.495(13) 1 d PD B 2
H84C H 0.4824 0.5113 0.6210 0.118 Uiso 0.495(13) 1 calc PR B 2
H84D H 0.4685 0.5338 0.5729 0.118 Uiso 0.495(13) 1 calc PR B 2
C85B C 0.4798(15) 0.4553(8) 0.5736(7) 0.182(17) Uani 0.495(13) 1 d PD B 2
H85C H 0.4629 0.4271 0.5922 0.219 Uiso 0.495(13) 1 calc PR B 2
H85D H 0.4514 0.4503 0.5440 0.219 Uiso 0.495(13) 1 calc PR B 2
C86B C 0.5728(19) 0.4509(9) 0.5704(9) 0.62(9) Uani 0.495(13) 1 d PD B 2
H86D H 0.5848 0.4186 0.5563 0.927 Uiso 0.495(13) 1 calc PR B 2
H86E H 0.6016 0.4519 0.5999 0.927 Uiso 0.495(13) 1 calc PR B 2
H86F H 0.5910 0.4795 0.5532 0.927 Uiso 0.495(13) 1 calc PR 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
O2 Cu1 N2 94.91(16) . .
O2 Cu1 N1 85.11(16) . .
N2 Cu1 N1 169.8(2) . .
O2 Cu1 O4 168.61(18) . .
N2 Cu1 O4 85.08(15) . .
N1 Cu1 O4 96.91(15) . .
N3 Cu2 N4 167.0(2) . .
N3 Cu2 O7 85.11(18) . .
N4 Cu2 O7 94.27(17) . .
N3 Cu2 O10 97.92(18) . .
N4 Cu2 O10 84.71(16) . .
O7 Cu2 O10 170.8(2) . .
N5 Cu3 O13 84.82(15) . .
N5 Cu3 O16 94.32(15) . .
O13 Cu3 O16 176.81(18) . .
N5 Cu3 N6 177.06(17) . .
O13 Cu3 N6 96.64(15) . .
O16 Cu3 N6 84.36(14) . .
O19 Ca1 O17 167.23(13) . 3_556
O19 Ca1 O1 88.96(16) . .
O17 Ca1 O1 89.61(15) 3_556 .
O19 Ca1 O18 104.80(13) . 3_556
O17 Ca1 O18 69.62(11) 3_556 3_556
O1 Ca1 O18 143.68(12) . 3_556
O19 Ca1 O9 83.20(13) . .
O17 Ca1 O9 106.93(14) 3_556 .
O1 Ca1 O9 132.68(13) . .
O18 Ca1 O9 82.91(13) 3_556 .
O19 Ca1 O8 113.82(13) . .
O17 Ca1 O8 77.79(13) 3_556 .
O1 Ca1 O8 72.92(13) . .
O18 Ca1 O8 127.27(12) 3_556 .
O9 Ca1 O8 68.15(12) . .
O19 Ca1 O3 83.57(12) . .
O17 Ca1 O3 84.12(13) 3_556 .
O1 Ca1 O3 68.09(12) . .
O18 Ca1 O3 80.05(11) 3_556 .
O9 Ca1 O3 154.96(12) . .
O8 Ca1 O3 136.86(12) . .
O19 Ca1 C51 150.93(13) . 3_556
O17 Ca1 C51 20.41(12) 3_556 3_556
O1 Ca1 C51 105.62(14) . 3_556
O18 Ca1 C51 49.41(11) 3_556 3_556
O9 Ca1 C51 103.36(14) . 3_556
O8 Ca1 C51 94.67(13) . 3_556
O3 Ca1 C51 79.03(13) . 3_556
O19 Ca1 C52 124.72(13) . 3_556
O17 Ca1 C52 48.52(11) 3_556 3_556
O1 Ca1 C52 128.09(13) . 3_556
O18 Ca1 C52 21.31(11) 3_556 3_556
O9 Ca1 C52 93.22(14) . 3_556
O8 Ca1 C52 115.58(12) . 3_556
O3 Ca1 C52 77.15(12) . 3_556
C51 Ca1 C52 28.18(11) 3_556 3_556
O19 Ca1 C1 89.15(15) . .
O17 Ca1 C1 85.21(14) 3_556 .
O1 Ca1 C1 19.92(12) . .
O18 Ca1 C1 124.93(12) 3_556 .
O9 Ca1 C1 152.15(14) . .
O8 Ca1 C1 90.99(13) . .
O3 Ca1 C1 48.34(12) . .
C51 Ca1 C1 96.31(14) 3_556 .
C52 Ca1 C1 112.93(12) 3_556 .
O19 Ca1 C21 108.90(13) . .
O17 Ca1 C21 83.83(13) 3_556 .
O1 Ca1 C21 91.98(13) . .
O18 Ca1 C21 113.95(13) 3_556 .
O9 Ca1 C21 48.31(13) . .
O8 Ca1 C21 20.10(13) . .
O3 Ca1 C21 156.72(13) . .
C51 Ca1 C21 95.84(13) 3_556 .
C52 Ca1 C21 108.82(12) 3_556 .
C1 Ca1 C21 110.73(14) . .
O19 Ca1 C22 95.22(13) . .
O17 Ca1 C22 96.74(14) 3_556 .
O1 Ca1 C22 116.98(14) . .
O18 Ca1 C22 95.44(14) 3_556 .
O9 Ca1 C22 20.18(12) . .
O8 Ca1 C22 48.15(13) . .
O3 Ca1 C22 174.82(13) . .
C51 Ca1 C22 100.01(14) 3_556 .
C52 Ca1 C22 99.57(14) 3_556 .
C1 Ca1 C22 136.77(14) . .
C21 Ca1 C22 28.17(13) . .
O20 Ca2 O12 86.33(13) . 4_666
O20 Ca2 O5 83.66(14) . .
O12 Ca2 O5 132.27(12) 4_666 .
O20 Ca2 O15 157.64(13) . 4_666
O12 Ca2 O15 92.33(13) 4_666 4_666
O5 Ca2 O15 112.94(13) . 4_666
O20 Ca2 O14 88.70(13) . 4_666
O12 Ca2 O14 80.26(12) 4_666 4_666
O5 Ca2 O14 145.61(11) . 4_666
O15 Ca2 O14 69.11(11) 4_666 4_666
O20 Ca2 O6 93.23(14) . .
O12 Ca2 O6 158.93(13) 4_666 .
O5 Ca2 O6 68.41(11) . .
O15 Ca2 O6 80.14(14) 4_666 .
O14 Ca2 O6 78.66(12) 4_666 .
O20 Ca2 O11 119.43(13) . 4_666
O12 Ca2 O11 68.23(12) 4_666 4_666
O5 Ca2 O11 76.71(11) . 4_666
O15 Ca2 O11 80.30(12) 4_666 4_666
O14 Ca2 O11 134.77(11) 4_666 4_666
O6 Ca2 O11 128.72(14) . 4_666
O20 Ca2 C32 102.07(13) . 4_666
O12 Ca2 C32 20.96(12) 4_666 4_666
O5 Ca2 C32 119.96(12) . 4_666
O15 Ca2 C32 83.00(13) 4_666 4_666
O14 Ca2 C32 94.42(12) 4_666 4_666
O6 Ca2 C32 163.11(13) . 4_666
O11 Ca2 C32 48.16(12) 4_666 4_666
O20 Ca2 C42 137.45(14) . 4_666
O12 Ca2 C42 88.84(13) 4_666 4_666
O5 Ca2 C42 127.91(12) . 4_666
O15 Ca2 C42 20.25(11) 4_666 4_666
O14 Ca2 C42 48.87(11) 4_666 4_666
O6 Ca2 C42 77.27(13) . 4_666
O11 Ca2 C42 97.49(12) 4_666 4_666
C32 Ca2 C42 86.56(13) 4_666 4_666
O20 Ca2 C31 117.49(14) . 4_666
O12 Ca2 C31 48.60(13) 4_666 4_666
O5 Ca2 C31 96.94(12) . 4_666
O15 Ca2 C31 76.76(14) 4_666 4_666
O14 Ca2 C31 116.16(12) 4_666 4_666
O6 Ca2 C31 144.91(15) . 4_666
O11 Ca2 C31 20.90(12) 4_666 4_666
C32 Ca2 C31 27.87(13) 4_666 4_666
C42 Ca2 C31 89.23(13) 4_666 4_666
O20 Ca2 C41 109.03(14) . 4_666
O12 Ca2 C41 82.63(13) 4_666 4_666
O5 Ca2 C41 144.43(12) . 4_666
O15 Ca2 C41 48.78(12) 4_666 4_666
O14 Ca2 C41 20.34(11) 4_666 4_666
O6 Ca2 C41 77.60(12) . 4_666
O11 Ca2 C41 120.01(12) 4_666 4_666
C32 Ca2 C41 90.54(13) 4_666 4_666
C42 Ca2 C41 28.55(12) 4_666 4_666
C31 Ca2 C41 105.30(13) 4_666 4_666
O20 Ca2 C12 91.98(14) . .
O12 Ca2 C12 178.25(13) 4_666 .
O5 Ca2 C12 47.85(11) . .
O15 Ca2 C12 89.06(13) 4_666 .
O14 Ca2 C12 99.25(12) 4_666 .
O6 Ca2 C12 20.66(12) . .
O11 Ca2 C12 113.09(13) 4_666 .
C32 Ca2 C12 160.61(14) 4_666 .
C42 Ca2 C12 92.10(13) 4_666 .
C31 Ca2 C12 132.87(14) 4_666 .
C41 Ca2 C12 97.50(12) 4_666 .
O19 S1 C61 104.5(3) . .
O19 S1 C62 105.0(3) . .
C61 S1 C62 98.5(4) . .
O19 S1 Ca1 32.80(14) . .
C61 S1 Ca1 136.3(2) . .
C62 S1 Ca1 102.3(2) . .
S2B S2A O20 56.6(3) . .
S2B S2A C64 76.4(5) . .
O20 S2A C64 104.6(3) . .
S2B S2A C63 63.5(4) . .
O20 S2A C63 106.8(3) . .
C64 S2A C63 98.0(4) . .
S2A S2B O20 70.3(4) . .
S2A S2B Ca2 80.9(3) . .
O20 S2B Ca2 21.1(3) . .
S3B O21A S3A 48.4(3) . .
O21A S3A C65A 108.3(6) . .
O21A S3A C66A 89.9(6) . .
C65A S3A C66A 99.4(5) . .
O22 S4 C67 119.5(7) . .
O22 S4 C68 108.1(7) . .
C67 S4 C68 97.7(5) . .
O23 S5 C70 89.0(10) . .
O23 S5 C69 95.7(11) . .
C70 S5 C69 100.7(7) . .
C1 O1 Ca1 119.3(3) . .
C1 O2 Cu1 112.5(3) . .
C2 O3 Ca1 115.0(3) . .
C11 O4 Cu1 111.6(3) . .
C11 O5 Ca2 119.1(3) . .
C12 O6 Ca2 116.0(3) . .
C21 O7 Cu2 112.2(4) . .
C21 O8 Ca1 117.3(3) . .
C22 O9 Ca1 117.8(3) . .
C31 O10 Cu2 112.3(3) . .
C31 O11 Ca2 114.3(3) . 4_465
C32 O12 Ca2 116.2(3) . 4_465
C41 O13 Cu3 113.2(3) . .
C41 O14 Ca2 117.3(3) . 4_465
C42 O15 Ca2 117.4(3) . 4_465
C51 O16 Cu3 113.0(3) . .
C51 O17 Ca1 117.2(3) . 3_556
C52 O18 Ca1 115.1(3) . 3_556
S1 O19 Ca1 126.5(2) . .
S2B O20 S2A 53.1(3) . .
S2B O20 Ca2 147.5(4) . .
S2A O20 Ca2 134.8(2) . .
C2 N1 C3 120.8(4) . .
C2 N1 Cu1 112.4(3) . .
C3 N1 Cu1 126.6(3) . .
C12 N2 C13 120.1(4) . .
C12 N2 Cu1 112.7(3) . .
C13 N2 Cu1 127.2(3) . .
C22 N3 C23 118.9(5) . .
C22 N3 Cu2 113.4(4) . .
C23 N3 Cu2 127.7(4) . .
C32 N4 C33 118.8(4) . .
C32 N4 Cu2 111.8(3) . .
C33 N4 Cu2 128.5(3) . .
C42 N5 C43 118.8(4) . .
C42 N5 Cu3 113.7(3) . .
C43 N5 Cu3 127.5(3) . .
C52 N6 C53 119.9(4) . .
C52 N6 Cu3 112.7(3) . .
C53 N6 Cu3 127.4(3) . .
O1 C1 O2 124.5(5) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 116.9(4) . .
O1 C1 Ca1 40.8(2) . .
O2 C1 Ca1 165.0(3) . .
C2 C1 Ca1 77.9(3) . .
O3 C2 N1 128.7(4) . .
O3 C2 C1 118.3(4) . .
N1 C2 C1 113.0(4) . .
O3 C2 Ca1 44.2(2) . .
N1 C2 Ca1 170.8(3) . .
C1 C2 Ca1 74.4(2) . .
C8 C3 C4 121.6(5) . .
C8 C3 N1 120.8(5) . .
C4 C3 N1 117.5(5) . .
C3 C4 C5 116.0(6) . .
C3 C4 C10 121.7(5) . .
C5 C4 C10 122.2(6) . .
C6 C5 C4 123.4(6) . .
C7 C6 C5 118.0(6) . .
C6 C7 C8 123.8(7) . .
C3 C8 C7 117.1(6) . .
C3 C8 C9 121.8(5) . .
C7 C8 C9 121.0(6) . .
O5 C11 O4 125.2(4) . .
O5 C11 C12 116.9(4) . .
O4 C11 C12 117.8(4) . .
O5 C11 Ca2 41.0(2) . .
O4 C11 Ca2 166.1(3) . .
C12 C11 Ca2 76.0(3) . .
O6 C12 N2 128.2(4) . .
O6 C12 C11 119.1(4) . .
N2 C12 C11 112.7(4) . .
O6 C12 Ca2 43.4(2) . .
N2 C12 Ca2 169.6(3) . .
C11 C12 Ca2 76.1(2) . .
C14 C13 C18 120.2(6) . .
C14 C13 N2 120.1(5) . .
C18 C13 N2 119.3(6) . .
C13 C14 C15 120.6(7) . .
C13 C14 C19 117.6(6) . .
C15 C14 C19 121.3(7) . .
C16 C15 C14 119.8(8) . .
C15 C16 C17 118.9(7) . .
C16 C17 C18 123.5(8) . .
C13 C18 C17 116.5(8) . .
C13 C18 C20 121.0(7) . .
C17 C18 C20 122.6(8) . .
O8 C21 O7 124.8(5) . .
O8 C21 C22 118.3(4) . .
O7 C21 C22 116.8(4) . .
O8 C21 Ca1 42.6(2) . .
O7 C21 Ca1 165.1(4) . .
C22 C21 Ca1 76.1(2) . .
O9 C22 N3 130.2(5) . .
O9 C22 C21 117.5(4) . .
N3 C22 C21 112.3(4) . .
O9 C22 Ca1 42.0(2) . .
N3 C22 Ca1 171.4(4) . .
C21 C22 Ca1 75.7(2) . .
C28 C23 N3 116.5(8) . .
C28 C23 C24 124.6(7) . .
N3 C23 C24 118.8(8) . .
C25 C24 C30 121.8(9) . .
C25 C24 C23 118.2(10) . .
C30 C24 C23 120.0(7) . .
C24 C25 C26 118.7(10) . .
C27 C26 C25 125.6(10) . .
C26 C27 C28 113.1(14) . .
C23 C28 C29 127.7(8) . .
C23 C28 C27 119.7(12) . .
C29 C28 C27 112.6(12) . .
O11 C31 O10 125.4(5) . .
O11 C31 C32 118.2(4) . .
O10 C31 C32 116.5(4) . .
O11 C31 Ca2 44.8(2) . 4_465
O10 C31 Ca2 162.8(4) . 4_465
C32 C31 Ca2 75.5(2) . 4_465
O12 C32 N4 126.9(5) . .
O12 C32 C31 118.7(4) . .
N4 C32 C31 114.4(4) . .
O12 C32 Ca2 42.8(2) . 4_465
N4 C32 Ca2 166.4(4) . 4_465
C31 C32 Ca2 76.6(2) . 4_465
C34 C33 C38 120.8(5) . .
C34 C33 N4 119.9(6) . .
C38 C33 N4 119.2(5) . .
C33 C34 C35 117.4(7) . .
C33 C34 C40 119.8(6) . .
C35 C34 C40 122.8(7) . .
C36 C35 C34 122.1(7) . .
C37 C36 C35 119.4(7) . .
C36 C37 C38 121.3(8) . .
C37 C38 C33 118.8(6) . .
C37 C38 C39 120.5(7) . .
C33 C38 C39 120.6(5) . .
O14 C41 O13 126.3(4) . .
O14 C41 C42 117.4(4) . .
O13 C41 C42 116.3(4) . .
O14 C41 Ca2 42.4(2) . 4_465
O13 C41 Ca2 168.4(3) . 4_465
C42 C41 Ca2 75.1(2) . 4_465
O15 C42 N5 129.7(4) . .
O15 C42 C41 118.6(4) . .
N5 C42 C41 111.6(4) . .
O15 C42 Ca2 42.3(2) . 4_465
N5 C42 Ca2 170.5(3) . 4_465
C41 C42 Ca2 76.3(2) . 4_465
C44 C43 C48 121.2(5) . .
C44 C43 N5 120.6(5) . .
C48 C43 N5 118.1(5) . .
C45 C44 C43 118.9(6) . .
C45 C44 C50 120.1(6) . .
C43 C44 C50 121.0(5) . .
C44 C45 C46 120.2(7) . .
C47 C46 C45 120.0(6) . .
C46 C47 C48 122.0(7) . .
C47 C48 C43 117.5(6) . .
C47 C48 C49 121.8(6) . .
C43 C48 C49 120.6(5) . .
O17 C51 O16 125.4(4) . .
O17 C51 C52 118.7(4) . .
O16 C51 C52 115.9(4) . .
O17 C51 Ca1 42.4(2) . 3_556
O16 C51 Ca1 167.3(3) . 3_556
C52 C51 Ca1 76.5(2) . 3_556
O18 C52 N6 127.3(4) . .
O18 C52 C51 118.7(4) . .
N6 C52 C51 114.0(4) . .
O18 C52 Ca1 43.6(2) . 3_556
N6 C52 Ca1 169.5(3) . 3_556
C51 C52 Ca1 75.3(2) . 3_556
C54 C53 C58 121.8(5) . .
C54 C53 N6 119.5(6) . .
C58 C53 N6 118.6(5) . .
C53 C54 C55 117.3(7) . .
C53 C54 C60 119.9(6) . .
C55 C54 C60 122.8(7) . .
C56 C55 C54 121.6(7) . .
C57 C56 C55 120.4(7) . .
C56 C57 C58 120.0(8) . .
C53 C58 C57 118.9(7) . .
C53 C58 C59 123.0(5) . .
C57 C58 C59 118.1(7) . .
C95 N8 C87 114.9(6) . .
C95 N8 C91 107.3(4) . .
C87 N8 C91 108.2(5) . .
C95 N8 C100 108.0(5) . .
C87 N8 C100 110.7(5) . .
C91 N8 C100 107.5(5) . .
N8 C87 C88 114.3(6) . .
C87 C88 C89 112.6(6) . .
C90 C89 C88 113.9(8) . .
C92 C91 N8 117.1(5) . .
C91 C92 C93 107.8(6) . .
C94 C93 C92 116.5(7) . .
C96 C95 N8 114.0(6) . .
C95 C96 C97 111.2(7) . .
C96 C97 C98 111.6(8) . .
C101 C100 N8 117.9(6) . .
C100 C101 C102 113.1(9) . .
C101 C102 C103 110.8(13) . .
C71 N7 C83 109.1(6) . .
C71 N7 C75 107.7(5) . .
C83 N7 C75 112.5(6) . .
C71 N7 C79 111.2(6) . .
C83 N7 C79 108.8(5) . .
C75 N7 C79 107.6(6) . .
N7 C71 C72 117.1(5) . .
C73 C72 C71 110.8(6) . .
C72 C73 C74 114.8(7) . .
C76 C75 N7 134.5(9) . .
C77 C76 C75 136.7(13) . .
C78 C77 C76 97.8(14) . .
N7 C79 C80 118.3(6) . .
C79 C80 C81 111.2(6) . .
C80 C81 C82 113.6(6) . .
C84 C83 C84B 85.7(10) . .
C84 C83 N7 120.1(8) . .
C84B C83 N7 130.8(8) . .
C83 C84 C85 106.5(9) . .
C86 C85 C84 108.6(11) . .
C83 C84B C85B 122.6(14) . .
C86B C85B C84B 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.934(4) .
Cu1 N2 1.943(4) .
Cu1 N1 1.943(4) .
Cu1 O4 1.958(3) .
Cu2 N3 1.932(5) .
Cu2 N4 1.949(4) .
Cu2 O7 1.952(4) .
Cu2 O10 1.960(4) .
Cu3 N5 1.938(4) .
Cu3 O13 1.941(3) .
Cu3 O16 1.947(4) .
Cu3 N6 1.949(4) .
Ca1 O19 2.324(3) .
Ca1 O17 2.363(3) 3_556
Ca1 O1 2.368(4) .
Ca1 O18 2.385(3) 3_556
Ca1 O9 2.403(4) .
Ca1 O8 2.413(3) .
Ca1 O3 2.471(3) .
Ca1 C51 3.117(5) 3_556
Ca1 C52 3.132(5) 3_556
Ca1 C1 3.161(5) .
Ca1 C21 3.169(5) .
Ca1 C22 3.176(5) .
Ca2 O20 2.337(4) .
Ca2 O12 2.380(4) 4_666
Ca2 O5 2.386(3) .
Ca2 O15 2.388(3) 4_666
Ca2 O14 2.400(3) 4_666
Ca2 O6 2.426(3) .
Ca2 O11 2.439(3) 4_666
Ca2 C32 3.141(5) 4_666
Ca2 C42 3.148(5) 4_666
Ca2 C31 3.156(5) 4_666
Ca2 C41 3.165(5) 4_666
Ca2 C12 3.176(5) .
S1 O19 1.514(4) .
S1 C61 1.779(7) .
S1 C62 1.784(7) .
S2A S2B 1.241(7) .
S2A O20 1.462(4) .
S2A C64 1.787(8) .
S2A C63 1.788(7) .
S2B O20 1.296(7) .
O21A S3B 1.521(8) .
O21A S3A 1.633(10) .
C66A S3A 2.102(16) .
S3A C65A 1.780(14) .
S4 O22 1.561(12) .
S4 C67 1.735(9) .
S4 C68 1.755(8) .
S5 O23 1.477(17) .
S5 C70 1.543(8) .
S5 C69 1.786(15) .
O1 C1 1.235(6) .
O2 C1 1.274(6) .
O3 C2 1.255(6) .
O4 C11 1.260(6) .
O5 C11 1.237(6) .
O6 C12 1.246(6) .
O7 C21 1.274(6) .
O8 C21 1.226(6) .
O9 C22 1.239(6) .
O10 C31 1.275(6) .
O11 C31 1.236(6) .
O11 Ca2 2.439(3) 4_465
O12 C32 1.253(6) .
O12 Ca2 2.380(3) 4_465
O13 C41 1.272(6) .
O14 C41 1.238(6) .
O14 Ca2 2.400(3) 4_465
O15 C42 1.227(6) .
O15 Ca2 2.388(3) 4_465
O16 C51 1.280(6) .
O17 C51 1.222(6) .
O17 Ca1 2.363(3) 3_556
O18 C52 1.257(5) .
O18 Ca1 2.385(3) 3_556
N1 C2 1.329(6) .
N1 C3 1.440(6) .
N2 C12 1.324(6) .
N2 C13 1.438(6) .
N3 C22 1.327(6) .
N3 C23 1.383(8) .
N4 C32 1.324(6) .
N4 C33 1.432(7) .
N5 C42 1.332(6) .
N5 C43 1.426(6) .
N6 C52 1.314(6) .
N6 C53 1.425(6) .
C1 C2 1.524(7) .
C3 C8 1.379(8) .
C3 C4 1.406(7) .
C4 C5 1.415(9) .
C4 C10 1.475(9) .
C5 C6 1.364(12) .
C6 C7 1.320(11) .
C7 C8 1.421(8) .
C8 C9 1.506(8) .
C11 C12 1.536(6) .
C13 C14 1.367(9) .
C13 C18 1.386(10) .
C14 C15 1.412(10) .
C14 C19 1.525(10) .
C15 C16 1.346(12) .
C16 C17 1.356(13) .
C17 C18 1.407(11) .
C18 C20 1.496(14) .
C21 C22 1.544(7) .
C23 C28 1.318(13) .
C23 C24 1.498(12) .
C24 C25 1.319(13) .
C24 C30 1.450(13) .
C25 C26 1.463(16) .
C26 C27 1.42(2) .
C27 C28 1.518(14) .
C28 C29 1.486(14) .
C31 C32 1.516(7) .
C31 Ca2 3.156(5) 4_465
C32 Ca2 3.141(5) 4_465
C33 C34 1.396(9) .
C33 C38 1.415(9) .
C34 C35 1.403(10) .
C34 C40 1.473(11) .
C35 C36 1.377(12) .
C36 C37 1.375(11) .
C37 C38 1.383(8) .
C38 C39 1.459(10) .
C41 C42 1.557(6) .
C41 Ca2 3.165(5) 4_465
C42 Ca2 3.148(5) 4_465
C43 C44 1.393(8) .
C43 C48 1.412(8) .
C44 C45 1.386(8) .
C44 C50 1.498(9) .
C45 C46 1.396(11) .
C46 C47 1.363(11) .
C47 C48 1.387(8) .
C48 C49 1.493(10) .
C51 C52 1.521(6) .
C51 Ca1 3.117(5) 3_556
C52 Ca1 3.132(5) 3_556
C53 C54 1.387(9) .
C53 C58 1.389(9) .
C54 C55 1.408(9) .
C54 C60 1.463(11) .
C55 C56 1.385(13) .
C56 C57 1.352(14) .
C57 C58 1.423(8) .
C58 C59 1.500(10) .
N8 C95 1.488(9) .
N8 C87 1.505(8) .
N8 C91 1.553(8) .
N8 C100 1.562(9) .
C87 C88 1.519(9) .
C88 C89 1.532(12) .
C89 C90 1.482(11) .
C91 C92 1.463(11) .
C92 C93 1.546(10) .
C93 C94 1.462(13) .
C95 C96 1.464(11) .
C96 C97 1.536(12) .
C97 C98 1.546(16) .
C100 C101 1.437(12) .
C101 C102 1.518(15) .
C102 C103 1.534(17) .
N7 C71 1.492(8) .
N7 C83 1.505(9) .
N7 C75 1.508(9) .
N7 C79 1.510(10) .
C71 C72 1.534(10) .
C72 C73 1.494(11) .
C73 C74 1.551(12) .
C75 C76 1.492(14) .
C76 C77 1.453(18) .
C77 C78 1.430(19) .
C79 C80 1.522(10) .
C80 C81 1.525(11) .
C81 C82 1.527(10) .
C83 C84 1.370(12) .
C83 C84B 1.451(9) .
C84 C85 1.524(18) .
C85 C86 1.449(15) .
C84B C85B 1.518(16) .
C85B C86B 1.52(2) .
