#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208550.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_7208550
loop_
_publ_author_name
'Liu, Ying-Ying'
'Chen, Chun'
'Ma, Jian-Fang'
'Yang, Jin'
_publ_section_title
;
 A series of complexes constructed by different calix[4]arene derivatives
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              6201
_journal_paper_doi               10.1039/c2ce25650a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C208 H264 Cu7 Na4 O61'
_chemical_formula_weight         4276.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
_cell_angle_beta                 95.734(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   53.4770(8)
_cell_length_b                   10.5650(3)
_cell_length_c                   38.1550(13)
_cell_measurement_temperature    293(2)
_cell_volume                     21449.1(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1562
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            41537
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.8868
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8988
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1372
_refine_ls_number_reflns         18832
_refine_ls_number_restraints     74
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0374P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                8670
_reflns_number_total             18832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25650a.txt
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7208550
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.436947(9) -0.13737(5) 0.693014(14) 0.03673(16) Uani 1 1 d . . .
Cu2 Cu 0.5000 -0.49287(7) 0.7500 0.0392(2) Uani 1 2 d SD . .
Cu3 Cu 0.468471(9) -0.84867(5) 0.693152(13) 0.03163(15) Uani 1 1 d . . .
Cu4 Cu 0.428921(10) -0.65112(5) 0.662039(15) 0.03692(15) Uani 1 1 d . . .
Na1 Na 0.52871(3) -0.84046(15) 0.66252(4) 0.0347(4) Uani 1 1 d . . .
Na2 Na 0.37662(3) -0.08127(16) 0.66367(5) 0.0436(5) Uani 1 1 d . . .
C1 C 0.55238(8) -0.5360(4) 0.59566(11) 0.0317(11) Uani 1 1 d . . .
H1A H 0.5413 -0.5272 0.6142 0.038 Uiso 1 1 calc R . .
H1B H 0.5552 -0.4526 0.5862 0.038 Uiso 1 1 calc R . .
C2 C 0.57725(8) -0.5925(4) 0.61073(12) 0.0320(11) Uani 1 1 d . . .
C3 C 0.58025(7) -0.6539(4) 0.64299(11) 0.0302(10) Uani 1 1 d . . .
C4 C 0.60261(8) -0.7161(4) 0.65473(11) 0.0330(11) Uani 1 1 d . . .
C5 C 0.62223(8) -0.7115(4) 0.63320(13) 0.0415(12) Uani 1 1 d . . .
H5 H 0.6373 -0.7513 0.6409 0.050 Uiso 1 1 calc R . .
C6 C 0.62023(8) -0.6500(4) 0.60069(13) 0.0398(12) Uani 1 1 d . A .
C7 C 0.59750(8) -0.5912(4) 0.59004(12) 0.0391(12) Uani 1 1 d . . .
H7 H 0.5956 -0.5497 0.5684 0.047 Uiso 1 1 calc R . .
C8 C 0.60643(8) -0.7957(4) 0.68802(12) 0.0371(12) Uani 1 1 d . . .
H8A H 0.6215 -0.7680 0.7022 0.045 Uiso 1 1 calc R . .
H8B H 0.5923 -0.7837 0.7018 0.045 Uiso 1 1 calc R . .
C9 C 0.60878(8) -0.9342(4) 0.67935(11) 0.0324(11) Uani 1 1 d . . .
C10 C 0.63183(8) -0.9888(4) 0.67384(12) 0.0392(12) Uani 1 1 d . . .
H10 H 0.6463 -0.9403 0.6780 0.047 Uiso 1 1 calc R . .
C11 C 0.63396(8) -1.1128(4) 0.66235(12) 0.0412(12) Uani 1 1 d . A .
C12 C 0.61192(8) -1.1802(4) 0.65462(11) 0.0379(12) Uani 1 1 d . . .
H12 H 0.6128 -1.2611 0.6452 0.045 Uiso 1 1 calc R . .
C13 C 0.58859(7) -1.1323(4) 0.66031(10) 0.0295(10) Uani 1 1 d . . .
C14 C 0.58766(7) -1.0123(4) 0.67446(10) 0.0283(11) Uani 1 1 d . . .
C15 C 0.56473(8) -1.2024(4) 0.64751(11) 0.0334(11) Uani 1 1 d . . .
H15A H 0.5520 -1.1874 0.6635 0.040 Uiso 1 1 calc R . .
H15B H 0.5680 -1.2926 0.6471 0.040 Uiso 1 1 calc R . .
C16 C 0.55522(7) -1.1572(4) 0.61083(11) 0.0267(10) Uani 1 1 d . . .
C17 C 0.53433(7) -1.0800(4) 0.60351(12) 0.0267(10) Uani 1 1 d . . .
C18 C 0.52771(7) -1.0309(4) 0.56994(12) 0.0271(10) Uani 1 1 d . . .
C19 C 0.54237(8) -1.0652(4) 0.54358(11) 0.0306(11) Uani 1 1 d . . .
H19 H 0.5379 -1.0351 0.5209 0.037 Uiso 1 1 calc R . .
C20 C 0.56343(8) -1.1422(4) 0.54931(12) 0.0312(10) Uani 1 1 d . . .
C21 C 0.56922(8) -1.1876(4) 0.58305(12) 0.0304(11) Uani 1 1 d . . .
H21 H 0.5831 -1.2407 0.5875 0.036 Uiso 1 1 calc R . .
C22 C 0.50604(7) -0.9379(3) 0.56131(11) 0.0294(11) Uani 1 1 d . . .
H22A H 0.4944 -0.9712 0.5424 0.035 Uiso 1 1 calc R . .
H22B H 0.4970 -0.9254 0.5818 0.035 Uiso 1 1 calc R . .
C23 C 0.51684(7) -0.8130(4) 0.55024(11) 0.0266(10) Uani 1 1 d . . .
C24 C 0.52493(7) -0.7215(4) 0.57462(11) 0.0262(10) Uani 1 1 d . . .
C25 C 0.54018(7) -0.6204(4) 0.56690(11) 0.0276(10) Uani 1 1 d . . .
C26 C 0.54465(8) -0.6058(4) 0.53157(12) 0.0353(12) Uani 1 1 d . . .
H26 H 0.5547 -0.5389 0.5256 0.042 Uiso 1 1 calc R . .
C27 C 0.53478(8) -0.6865(4) 0.50504(12) 0.0345(11) Uani 1 1 d . . .
C28 C 0.52159(8) -0.7917(4) 0.51526(12) 0.0335(11) Uani 1 1 d . . .
H28 H 0.5157 -0.8501 0.4982 0.040 Uiso 1 1 calc R . .
C29 C 0.53795(10) -0.6656(4) 0.46587(12) 0.0474(13) Uani 1 1 d . . .
C30 C 0.51108(10) -0.6507(5) 0.44582(14) 0.0697(16) Uani 1 1 d . . .
H30A H 0.5013 -0.7251 0.4493 0.105 Uiso 1 1 calc R . .
H30B H 0.5125 -0.6397 0.4211 0.105 Uiso 1 1 calc R . .
H30C H 0.5030 -0.5781 0.4547 0.105 Uiso 1 1 calc R . .
C31 C 0.55013(11) -0.7812(5) 0.45069(14) 0.0727(18) Uani 1 1 d . . .
H31A H 0.5404 -0.8553 0.4548 0.109 Uiso 1 1 calc R . .
H31B H 0.5669 -0.7911 0.4619 0.109 Uiso 1 1 calc R . .
H31C H 0.5507 -0.7699 0.4258 0.109 Uiso 1 1 calc R . .
C32 C 0.55267(13) -0.5472(5) 0.45936(14) 0.093(2) Uani 1 1 d . . .
H32A H 0.5539 -0.5381 0.4346 0.140 Uiso 1 1 calc R . .
H32B H 0.5692 -0.5533 0.4716 0.140 Uiso 1 1 calc R . .
H32C H 0.5442 -0.4748 0.4678 0.140 Uiso 1 1 calc R . .
C33 C 0.58002(9) -1.1664(4) 0.51945(13) 0.0486(13) Uani 1 1 d . . .
C34 C 0.59614(14) -1.0505(6) 0.5160(2) 0.133(3) Uani 1 1 d . . .
H34A H 0.5856 -0.9778 0.5114 0.199 Uiso 1 1 calc R . .
H34B H 0.6063 -1.0623 0.4968 0.199 Uiso 1 1 calc R . .
H34C H 0.6068 -1.0379 0.5374 0.199 Uiso 1 1 calc R . .
C35 C 0.56399(13) -1.1876(6) 0.48435(16) 0.103(2) Uani 1 1 d . . .
H35A H 0.5536 -1.2611 0.4861 0.154 Uiso 1 1 calc R . .
H35B H 0.5748 -1.2001 0.4660 0.154 Uiso 1 1 calc R . .
H35C H 0.5535 -1.1150 0.4790 0.154 Uiso 1 1 calc R . .
C36 C 0.59638(12) -1.2813(6) 0.52611(15) 0.094(2) Uani 1 1 d . . .
H36A H 0.5860 -1.3547 0.5279 0.141 Uiso 1 1 calc R . .
H36B H 0.6070 -1.2704 0.5477 0.141 Uiso 1 1 calc R . .
H36C H 0.6065 -1.2923 0.5070 0.141 Uiso 1 1 calc R . .
C37 C 0.65962(9) -1.1700(5) 0.65640(14) 0.0522(14) Uani 1 1 d . . .
C38 C 0.66093(16) -1.1873(11) 0.6177(2) 0.074(3) Uani 0.620(5) 1 d P A 1
H38A H 0.6473 -1.2404 0.6083 0.110 Uiso 0.620(5) 1 calc PR A 1
H38B H 0.6766 -1.2262 0.6138 0.110 Uiso 0.620(5) 1 calc PR A 1
H38C H 0.6597 -1.1064 0.6063 0.110 Uiso 0.620(5) 1 calc PR A 1
C39 C 0.66223(17) -1.3014(9) 0.6745(3) 0.088(3) Uani 0.620(5) 1 d PU A 1
H39A H 0.6486 -1.3548 0.6654 0.131 Uiso 0.620(5) 1 calc PR A 1
H39B H 0.6619 -1.2914 0.6995 0.131 Uiso 0.620(5) 1 calc PR A 1
H39C H 0.6779 -1.3394 0.6698 0.131 Uiso 0.620(5) 1 calc PR A 1
C40 C 0.68121(19) -1.0909(11) 0.6723(4) 0.097(4) Uani 0.620(5) 1 d PU A 1
H40A H 0.6800 -1.0809 0.6971 0.146 Uiso 0.620(5) 1 calc PR A 1
H40B H 0.6807 -1.0093 0.6612 0.146 Uiso 0.620(5) 1 calc PR A 1
H40C H 0.6968 -1.1320 0.6687 0.146 Uiso 0.620(5) 1 calc PR A 1
C42 C 0.6452(2) -0.7813(9) 0.5645(3) 0.081(3) Uani 0.620(5) 1 d PU A 1
H42A H 0.6478 -0.8380 0.5842 0.121 Uiso 0.620(5) 1 calc PR A 1
H42B H 0.6595 -0.7843 0.5512 0.121 Uiso 0.620(5) 1 calc PR A 1
H42C H 0.6304 -0.8061 0.5497 0.121 Uiso 0.620(5) 1 calc PR A 1
C43 C 0.66653(19) -0.6115(11) 0.5987(3) 0.096(4) Uani 0.620(5) 1 d PU A 1
H43A H 0.6647 -0.5265 0.6070 0.143 Uiso 0.620(5) 1 calc PR A 1
H43B H 0.6801 -0.6149 0.5841 0.143 Uiso 0.620(5) 1 calc PR A 1
H43C H 0.6700 -0.6672 0.6184 0.143 Uiso 0.620(5) 1 calc PR A 1
C44 C 0.6385(2) -0.5599(11) 0.5470(3) 0.095(4) Uani 0.620(5) 1 d PU A 1
H44A H 0.6370 -0.4758 0.5561 0.142 Uiso 0.620(5) 1 calc PR A 1
H44B H 0.6235 -0.5808 0.5322 0.142 Uiso 0.620(5) 1 calc PR A 1
H44C H 0.6527 -0.5641 0.5335 0.142 Uiso 0.620(5) 1 calc PR A 1
C86 C 0.2389(2) -0.2808(11) 0.7253(4) 0.109(4) Uani 0.620(5) 1 d PU A 1
H86A H 0.2392 -0.1960 0.7164 0.164 Uiso 0.620(5) 1 calc PR A 1
H86B H 0.2458 -0.2816 0.7496 0.164 Uiso 0.620(5) 1 calc PR A 1
H86C H 0.2220 -0.3113 0.7235 0.164 Uiso 0.620(5) 1 calc PR A 1
C87 C 0.24090(18) -0.3679(13) 0.6661(3) 0.113(5) Uani 0.620(5) 1 d P A 1
H87A H 0.2503 -0.4196 0.6514 0.170 Uiso 0.620(5) 1 calc PR A 1
H87B H 0.2397 -0.2835 0.6568 0.170 Uiso 0.620(5) 1 calc PR A 1
H87C H 0.2243 -0.4025 0.6667 0.170 Uiso 0.620(5) 1 calc PR A 1
C88 C 0.2549(2) -0.4983(13) 0.7176(5) 0.127(6) Uani 0.620(5) 1 d P A 1
H88A H 0.2640 -0.5509 0.7027 0.191 Uiso 0.620(5) 1 calc PR A 1
H88B H 0.2380 -0.5290 0.7175 0.191 Uiso 0.620(5) 1 calc PR A 1
H88C H 0.2631 -0.5005 0.7412 0.191 Uiso 0.620(5) 1 calc PR A 1
C82 C 0.2515(2) 0.0220(12) 0.6042(4) 0.123(5) Uani 0.620(5) 1 d PU A 1
H82A H 0.2346 0.0165 0.5932 0.185 Uiso 0.620(5) 1 calc PR A 1
H82B H 0.2553 -0.0519 0.6183 0.185 Uiso 0.620(5) 1 calc PR A 1
H82C H 0.2629 0.0274 0.5864 0.185 Uiso 0.620(5) 1 calc PR A 1
C83 C 0.23598(15) 0.1356(14) 0.6563(3) 0.103(5) Uani 0.620(5) 1 d P A 1
H83A H 0.2190 0.1350 0.6455 0.155 Uiso 0.620(5) 1 calc PR A 1
H83B H 0.2385 0.2086 0.6713 0.155 Uiso 0.620(5) 1 calc PR A 1
H83C H 0.2391 0.0603 0.6702 0.155 Uiso 0.620(5) 1 calc PR A 1
C84 C 0.2472(2) 0.2539(11) 0.6053(3) 0.105(4) Uani 0.620(5) 1 d PU A 1
H84A H 0.2299 0.2472 0.5958 0.157 Uiso 0.620(5) 1 calc PR A 1
H84B H 0.2577 0.2583 0.5864 0.157 Uiso 0.620(5) 1 calc PR A 1
H84C H 0.2494 0.3290 0.6195 0.157 Uiso 0.620(5) 1 calc PR A 1
C90 C 0.2678(2) -0.2748(11) 0.5584(3) 0.105(4) Uani 0.620(5) 1 d PU A 1
H90A H 0.2739 -0.1932 0.5522 0.158 Uiso 0.620(5) 1 calc PR A 1
H90B H 0.2671 -0.2787 0.5834 0.158 Uiso 0.620(5) 1 calc PR A 1
H90C H 0.2514 -0.2882 0.5466 0.158 Uiso 0.620(5) 1 calc PR A 1
C91 C 0.2746(3) -0.5030(11) 0.5566(4) 0.109(5) Uani 0.620(5) 1 d P A 1
H91A H 0.2869 -0.5675 0.5536 0.163 Uiso 0.620(5) 1 calc PR A 1
H91B H 0.2596 -0.5198 0.5413 0.163 Uiso 0.620(5) 1 calc PR A 1
H91C H 0.2707 -0.5028 0.5806 0.163 Uiso 0.620(5) 1 calc PR A 1
C92 C 0.2863(3) -0.3678(15) 0.5077(4) 0.138(6) Uani 0.620(5) 1 d PU A 1
H92A H 0.2937 -0.2887 0.5017 0.208 Uiso 0.620(5) 1 calc PR A 1
H92B H 0.2696 -0.3741 0.4959 0.208 Uiso 0.620(5) 1 calc PR A 1
H92C H 0.2964 -0.4364 0.5003 0.208 Uiso 0.620(5) 1 calc PR A 1
O10 O 0.4200(4) -0.4039(16) 0.6695(4) 0.081(5) Uani 0.620(5) 1 d P A 1
C38' C 0.6593(4) -1.273(2) 0.6338(7) 0.120(8) Uiso 0.380(5) 1 d P A 2
H38D H 0.6471 -1.2594 0.6141 0.179 Uiso 0.380(5) 1 calc PR A 2
H38E H 0.6551 -1.3481 0.6462 0.179 Uiso 0.380(5) 1 calc PR A 2
H38F H 0.6756 -1.2833 0.6257 0.179 Uiso 0.380(5) 1 calc PR A 2
C39' C 0.6771(3) -1.1708(14) 0.6897(4) 0.062(4) Uiso 0.380(5) 1 d P A 2
H39D H 0.6745 -1.0955 0.7030 0.092 Uiso 0.380(5) 1 calc PR A 2
H39E H 0.6941 -1.1735 0.6840 0.092 Uiso 0.380(5) 1 calc PR A 2
H39F H 0.6737 -1.2438 0.7034 0.092 Uiso 0.380(5) 1 calc PR A 2
C40' C 0.6764(3) -1.0615(17) 0.6357(6) 0.106(6) Uiso 0.380(5) 1 d P A 2
H40D H 0.6684 -1.0471 0.6123 0.159 Uiso 0.380(5) 1 calc PR A 2
H40E H 0.6931 -1.0924 0.6343 0.159 Uiso 0.380(5) 1 calc PR A 2
H40F H 0.6770 -0.9835 0.6487 0.159 Uiso 0.380(5) 1 calc PR A 2
C42' C 0.6636(3) -0.7403(16) 0.5910(5) 0.088(6) Uiso 0.380(5) 1 d P A 2
H42D H 0.6573 -0.8245 0.5936 0.132 Uiso 0.380(5) 1 calc PR A 2
H42E H 0.6709 -0.7101 0.6135 0.132 Uiso 0.380(5) 1 calc PR A 2
H42F H 0.6761 -0.7411 0.5747 0.132 Uiso 0.380(5) 1 calc PR A 2
C43' C 0.6523(3) -0.5260(14) 0.5739(5) 0.075(5) Uiso 0.380(5) 1 d P A 2
H43D H 0.6390 -0.4684 0.5663 0.112 Uiso 0.380(5) 1 calc PR A 2
H43E H 0.6644 -0.5270 0.5570 0.112 Uiso 0.380(5) 1 calc PR A 2
H43F H 0.6603 -0.4991 0.5964 0.112 Uiso 0.380(5) 1 calc PR A 2
C44' C 0.6306(3) -0.6973(19) 0.5396(5) 0.107(7) Uiso 0.380(5) 1 d P A 2
H44D H 0.6240 -0.7814 0.5411 0.161 Uiso 0.380(5) 1 calc PR A 2
H44E H 0.6435 -0.6968 0.5238 0.161 Uiso 0.380(5) 1 calc PR A 2
H44F H 0.6174 -0.6407 0.5309 0.161 Uiso 0.380(5) 1 calc PR A 2
C86' C 0.2350(3) -0.2738(18) 0.6895(6) 0.101(6) Uiso 0.380(5) 1 d P A 2
H86D H 0.2386 -0.1916 0.6995 0.152 Uiso 0.380(5) 1 calc PR A 2
H86E H 0.2188 -0.3015 0.6951 0.152 Uiso 0.380(5) 1 calc PR A 2
H86F H 0.2352 -0.2695 0.6644 0.152 Uiso 0.380(5) 1 calc PR A 2
C87' C 0.2509(5) -0.492(3) 0.6931(7) 0.114(10) Uiso 0.380(5) 1 d P A 2
H87D H 0.2638 -0.5444 0.7051 0.171 Uiso 0.380(5) 1 calc PR A 2
H87E H 0.2519 -0.4978 0.6682 0.171 Uiso 0.380(5) 1 calc PR A 2
H87F H 0.2347 -0.5211 0.6986 0.171 Uiso 0.380(5) 1 calc PR A 2
C88' C 0.2507(3) -0.3664(16) 0.7458(4) 0.074(5) Uiso 0.380(5) 1 d P A 2
H88D H 0.2525 -0.2821 0.7551 0.111 Uiso 0.380(5) 1 calc PR A 2
H88E H 0.2630 -0.4206 0.7580 0.111 Uiso 0.380(5) 1 calc PR A 2
H88F H 0.2342 -0.3974 0.7489 0.111 Uiso 0.380(5) 1 calc PR A 2
C82' C 0.2528(3) 0.1072(15) 0.5868(4) 0.078(5) Uiso 0.380(5) 1 d P A 2
H82D H 0.2622 0.1687 0.5750 0.117 Uiso 0.380(5) 1 calc PR A 2
H82E H 0.2356 0.1081 0.5769 0.117 Uiso 0.380(5) 1 calc PR A 2
H82F H 0.2598 0.0246 0.5839 0.117 Uiso 0.380(5) 1 calc PR A 2
C83' C 0.2382(4) 0.0440(18) 0.6427(6) 0.103(7) Uiso 0.380(5) 1 d P A 2
H83D H 0.2453 -0.0384 0.6401 0.155 Uiso 0.380(5) 1 calc PR A 2
H83E H 0.2216 0.0466 0.6305 0.155 Uiso 0.380(5) 1 calc PR A 2
H83F H 0.2373 0.0614 0.6672 0.155 Uiso 0.380(5) 1 calc PR A 2
C84' C 0.2439(3) 0.2820(13) 0.6288(5) 0.073(5) Uiso 0.380(5) 1 d P A 2
H84D H 0.2551 0.3381 0.6183 0.110 Uiso 0.380(5) 1 calc PR A 2
H84E H 0.2428 0.3064 0.6529 0.110 Uiso 0.380(5) 1 calc PR A 2
H84F H 0.2275 0.2867 0.6161 0.110 Uiso 0.380(5) 1 calc PR A 2
C90' C 0.2731(3) -0.2371(15) 0.5397(5) 0.082(5) Uiso 0.380(5) 1 d P A 2
H90D H 0.2715 -0.1939 0.5615 0.123 Uiso 0.380(5) 1 calc PR A 2
H90E H 0.2567 -0.2462 0.5270 0.123 Uiso 0.380(5) 1 calc PR A 2
H90F H 0.2837 -0.1891 0.5258 0.123 Uiso 0.380(5) 1 calc PR A 2
C91' C 0.2669(6) -0.441(3) 0.5669(10) 0.177(17) Uiso 0.380(5) 1 d P A 2
H91D H 0.2514 -0.4500 0.5521 0.266 Uiso 0.380(5) 1 calc PR A 2
H91E H 0.2640 -0.3930 0.5875 0.266 Uiso 0.380(5) 1 calc PR A 2
H91F H 0.2733 -0.5229 0.5738 0.266 Uiso 0.380(5) 1 calc PR A 2
C92' C 0.2894(4) -0.4270(18) 0.5106(5) 0.079(6) Uiso 0.380(5) 1 d P A 2
H92D H 0.2734 -0.4396 0.4971 0.118 Uiso 0.380(5) 1 calc PR A 2
H92E H 0.2982 -0.5061 0.5131 0.118 Uiso 0.380(5) 1 calc PR A 2
H92F H 0.2991 -0.3674 0.4987 0.118 Uiso 0.380(5) 1 calc PR A 2
O10' O 0.4111(7) -0.440(3) 0.6761(9) 0.107(11) Uani 0.380(5) 1 d P A 2
C41 C 0.64203(9) -0.6529(5) 0.57720(14) 0.0520(14) Uani 1 1 d . . .
C45 C 0.49391(7) -0.6533(4) 0.60702(11) 0.0322(11) Uani 1 1 d . . .
H45A H 0.4833 -0.6713 0.5854 0.039 Uiso 1 1 calc R . .
H45B H 0.4985 -0.5646 0.6067 0.039 Uiso 1 1 calc R . .
C46 C 0.47929(8) -0.6776(4) 0.63798(12) 0.0283(10) Uani 1 1 d . . .
C47 C 0.50078(7) -1.1339(4) 0.63672(11) 0.0354(11) Uani 1 1 d . . .
H47A H 0.5082 -1.2141 0.6445 0.043 Uiso 1 1 calc R . .
H47B H 0.4906 -1.1480 0.6146 0.043 Uiso 1 1 calc R . .
C48 C 0.48445(8) -1.0863(4) 0.66371(11) 0.0281(11) Uani 1 1 d . . .
C49 C 0.53452(8) -0.5187(4) 0.69644(14) 0.0349(12) Uani 1 1 d . . .
C50 C 0.56064(8) -0.5682(4) 0.69147(12) 0.0388(12) Uani 1 1 d . . .
H50A H 0.5714 -0.4980 0.6864 0.047 Uiso 1 1 calc R . .
H50B H 0.5678 -0.6080 0.7131 0.047 Uiso 1 1 calc R . .
C51 C 0.54695(8) -0.9251(4) 0.74016(13) 0.0296(11) Uani 1 1 d . . .
C52 C 0.56340(9) -1.0102(4) 0.72071(12) 0.0514(14) Uani 1 1 d . . .
H52A H 0.5801 -1.0124 0.7331 0.062 Uiso 1 1 calc R . .
H52B H 0.5567 -1.0956 0.7203 0.062 Uiso 1 1 calc R . .
C53 C 0.36929(8) -0.1621(4) 0.55855(12) 0.0385(12) Uani 1 1 d . . .
H53A H 0.3852 -0.1585 0.5732 0.046 Uiso 1 1 calc R . .
H53B H 0.3725 -0.1927 0.5355 0.046 Uiso 1 1 calc R . .
C54 C 0.35786(7) -0.0319(4) 0.55528(12) 0.0303(11) Uani 1 1 d . . .
C55 C 0.34157(8) 0.0006(4) 0.52597(12) 0.0346(11) Uani 1 1 d . . .
H55 H 0.3397 -0.0550 0.5070 0.041 Uiso 1 1 calc R . .
C56 C 0.32790(8) 0.1130(4) 0.52387(12) 0.0349(11) Uani 1 1 d . . .
C57 C 0.33030(8) 0.1896(4) 0.55300(12) 0.0351(11) Uani 1 1 d . . .
H57 H 0.3208 0.2633 0.5525 0.042 Uiso 1 1 calc R . .
C58 C 0.34628(7) 0.1634(4) 0.58350(11) 0.0283(10) Uani 1 1 d . . .
C59 C 0.36092(7) 0.0546(4) 0.58289(11) 0.0272(11) Uani 1 1 d . A .
C60 C 0.34552(8) 0.2410(4) 0.61668(11) 0.0327(11) Uani 1 1 d . . .
H60A H 0.3414 0.3281 0.6105 0.039 Uiso 1 1 calc R . .
H60B H 0.3619 0.2398 0.6301 0.039 Uiso 1 1 calc R . .
C61 C 0.32601(8) 0.1881(4) 0.63909(12) 0.0318(11) Uani 1 1 d . . .
C62 C 0.30061(8) 0.1948(4) 0.62662(12) 0.0400(12) Uani 1 1 d . . .
H62 H 0.2962 0.2375 0.6056 0.048 Uiso 1 1 calc R . .
C63 C 0.28178(8) 0.1417(4) 0.64370(13) 0.0433(12) Uani 1 1 d . A .
C64 C 0.28877(8) 0.0798(4) 0.67485(13) 0.0424(12) Uani 1 1 d . . .
H64 H 0.2763 0.0445 0.6870 0.051 Uiso 1 1 calc R . .
C65 C 0.31387(8) 0.0672(4) 0.68919(12) 0.0355(11) Uani 1 1 d . . .
C66 C 0.33240(8) 0.1232(4) 0.67070(12) 0.0315(11) Uani 1 1 d . . .
C67 C 0.31957(8) -0.0142(4) 0.72202(11) 0.0379(12) Uani 1 1 d . . .
H67A H 0.3372 -0.0074 0.7305 0.045 Uiso 1 1 calc R . .
H67B H 0.3097 0.0148 0.7405 0.045 Uiso 1 1 calc R . .
C68 C 0.31310(7) -0.1507(4) 0.71294(11) 0.0344(11) Uani 1 1 d . . .
C69 C 0.33022(8) -0.2302(4) 0.69950(12) 0.0345(11) Uani 1 1 d . . .
C70 C 0.32346(9) -0.3455(4) 0.68382(12) 0.0425(12) Uani 1 1 d . . .
C71 C 0.29874(9) -0.3864(4) 0.68589(13) 0.0517(14) Uani 1 1 d . . .
H71 H 0.2938 -0.4642 0.6761 0.062 Uiso 1 1 calc R . .
C72 C 0.28139(9) -0.3153(5) 0.70189(14) 0.0512(14) Uani 1 1 d . A .
C73 C 0.28865(8) -0.1976(4) 0.71435(12) 0.0435(13) Uani 1 1 d . . .
H73 H 0.2769 -0.1470 0.7241 0.052 Uiso 1 1 calc R . .
C74 C 0.34150(9) -0.4169(4) 0.66238(12) 0.0477(14) Uani 1 1 d . . .
H74A H 0.3384 -0.5071 0.6636 0.057 Uiso 1 1 calc R . .
H74B H 0.3587 -0.4011 0.6720 0.057 Uiso 1 1 calc R . .
C75 C 0.33775(9) -0.3723(4) 0.62373(13) 0.0403(12) Uani 1 1 d . . .
C76 C 0.31569(10) -0.3963(4) 0.60379(15) 0.0508(14) Uani 1 1 d . . .
H76 H 0.3035 -0.4441 0.6136 0.061 Uiso 1 1 calc R . .
C77 C 0.31056(9) -0.3528(4) 0.56974(15) 0.0509(13) Uani 1 1 d . A .
C78 C 0.32901(10) -0.2804(4) 0.55571(13) 0.0465(13) Uani 1 1 d . . .
H78 H 0.3259 -0.2507 0.5327 0.056 Uiso 1 1 calc R . .
C79 C 0.35164(9) -0.2514(4) 0.57461(13) 0.0377(12) Uani 1 1 d . . .
C80 C 0.35607(9) -0.3010(4) 0.60880(13) 0.0364(12) Uani 1 1 d . A .
C81 C 0.25417(9) 0.1405(5) 0.62758(15) 0.0590(15) Uani 1 1 d . . .
C85 C 0.25448(10) -0.3649(6) 0.70415(19) 0.0758(18) Uani 1 1 d . . .
C89 C 0.28514(11) -0.3748(5) 0.54767(16) 0.0679(17) Uani 1 1 d . . .
C93 C 0.31058(8) 0.1495(5) 0.49101(12) 0.0435(12) Uani 1 1 d . . .
C94 C 0.32099(11) 0.2688(5) 0.47492(15) 0.0808(19) Uani 1 1 d . . .
H94A H 0.3103 0.2925 0.4543 0.121 Uiso 1 1 calc R . .
H94B H 0.3376 0.2522 0.4686 0.121 Uiso 1 1 calc R . .
H94C H 0.3216 0.3364 0.4918 0.121 Uiso 1 1 calc R . .
C95 C 0.30844(11) 0.0469(5) 0.46306(14) 0.0760(18) Uani 1 1 d . . .
H95A H 0.2973 0.0746 0.4432 0.114 Uiso 1 1 calc R . .
H95B H 0.3019 -0.0288 0.4726 0.114 Uiso 1 1 calc R . .
H95C H 0.3247 0.0299 0.4557 0.114 Uiso 1 1 calc R . .
C96 C 0.28404(9) 0.1770(6) 0.50123(14) 0.0763(18) Uani 1 1 d . . .
H96A H 0.2732 0.1994 0.4806 0.114 Uiso 1 1 calc R . .
H96B H 0.2847 0.2458 0.5177 0.114 Uiso 1 1 calc R . .
H96C H 0.2776 0.1030 0.5118 0.114 Uiso 1 1 calc R . .
C97 C 0.40269(7) 0.0843(4) 0.60719(12) 0.0361(11) Uani 1 1 d . . .
H97A H 0.4008 0.1756 0.6064 0.043 Uiso 1 1 calc R . .
H97B H 0.4083 0.0570 0.5850 0.043 Uiso 1 1 calc R . .
C98 C 0.42220(8) 0.0489(4) 0.63679(11) 0.0313(11) Uani 1 1 d . . .
C99 C 0.39679(8) -0.2314(4) 0.73342(12) 0.0330(11) Uani 1 1 d . A .
C100 C 0.36858(8) -0.2436(5) 0.73329(13) 0.0490(14) Uani 1 1 d . . .
H10A H 0.3642 -0.3322 0.7354 0.059 Uiso 1 1 calc R . .
H10B H 0.3633 -0.1993 0.7535 0.059 Uiso 1 1 calc R . .
C101 C 0.40981(11) -0.4352(6) 0.64206(18) 0.0543(15) Uani 1 1 d . . .
C102 C 0.40054(9) -0.3297(4) 0.61713(14) 0.0547(15) Uani 1 1 d . A .
H10C H 0.4136 -0.2667 0.6162 0.066 Uiso 1 1 calc R . .
H10D H 0.3966 -0.3636 0.5936 0.066 Uiso 1 1 calc R . .
C103 C 0.36762(9) 0.1889(5) 0.71073(13) 0.0631(16) Uani 1 1 d . . .
H10E H 0.3695 0.1399 0.7323 0.076 Uiso 1 1 calc R . .
H10F H 0.3556 0.2557 0.7138 0.076 Uiso 1 1 calc R . .
C104 C 0.39243(8) 0.2482(5) 0.70527(14) 0.0421(13) Uani 1 1 d . . .
O1 O 0.35766(5) 0.1079(3) 0.68231(8) 0.0357(7) Uani 1 1 d . . .
O2 O 0.35537(5) -0.1928(3) 0.70175(8) 0.0368(8) Uani 1 1 d . . .
O3 O 0.37845(6) -0.2717(3) 0.62903(8) 0.0400(8) Uani 1 1 d . . .
O4 O 0.37865(5) 0.0268(2) 0.61160(7) 0.0328(7) Uani 1 1 d . . .
O5 O 0.39870(5) 0.2594(3) 0.67440(8) 0.0439(8) Uani 1 1 d . . .
O6 O 0.40449(7) 0.2896(4) 0.73175(10) 0.0743(12) Uani 1 1 d . . .
O7 O 0.40989(5) -0.2983(3) 0.75428(8) 0.0418(8) Uani 1 1 d . . .
O8 O 0.40437(5) -0.1511(3) 0.71177(7) 0.0315(7) Uani 1 1 d . . .
O9 O 0.40957(5) -0.5453(3) 0.62793(8) 0.0469(9) Uani 1 1 d D A .
O11 O 0.41707(5) -0.0464(3) 0.65545(8) 0.0388(8) Uani 1 1 d . . .
O12 O 0.44146(5) 0.1132(3) 0.64088(8) 0.0414(8) Uani 1 1 d . . .
O13 O 0.55974(5) -0.6582(2) 0.66319(7) 0.0304(7) Uani 1 1 d . . .
O14 O 0.51630(5) -0.7295(2) 0.60809(7) 0.0284(7) Uani 1 1 d . . .
O15 O 0.52032(5) -1.0446(2) 0.63144(7) 0.0276(7) Uani 1 1 d . . .
O16 O 0.56491(5) -0.9678(2) 0.68536(7) 0.0315(7) Uani 1 1 d . . .
O17 O 0.53158(5) -0.4927(3) 0.72826(8) 0.0437(8) Uani 1 1 d . . .
O18 O 0.51883(6) -0.5036(3) 0.67108(9) 0.0570(10) Uani 1 1 d . . .
O19 O 0.45896(5) -0.6166(2) 0.63666(7) 0.0345(7) Uani 1 1 d . . .
O20 O 0.48783(5) -0.7550(2) 0.66087(7) 0.0303(7) Uani 1 1 d . . .
O21 O 0.46524(5) -1.1522(3) 0.66552(7) 0.0375(7) Uani 1 1 d . . .
O22 O 0.49077(5) -0.9888(3) 0.68078(7) 0.0317(7) Uani 1 1 d . . .
O23 O 0.53570(6) -0.8379(3) 0.72501(8) 0.0413(8) Uani 1 1 d . . .
O24 O 0.54703(5) -0.9541(3) 0.77281(8) 0.0342(7) Uani 1 1 d . . .
O5W O 0.3220(3) -0.5880(12) 0.7623(4) 0.187(6) Uani 0.50 1 d P . .
O6W O 0.39003(17) -0.6245(9) 0.55770(19) 0.104(3) Uani 0.50 1 d PD . .
O6W' O 0.3723(2) -0.5530(12) 0.5488(3) 0.151(5) Uiso 0.50 1 d P . .
O1W O 0.5000 -0.7036(4) 0.7500 0.0606(16) Uani 1 2 d SD . .
H1C H 0.5132(14) -0.743(10) 0.743(3) 0.091 Uiso 0.50 1 d PD . .
H1D H 0.4868(15) -0.725(10) 0.736(3) 0.091 Uiso 0.50 1 d PD . .
O2W O 0.47861(5) -0.4720(3) 0.70548(8) 0.0405(8) Uani 1 1 d D . .
H2B H 0.4895(6) -0.471(4) 0.6900(9) 0.061 Uiso 1 1 d D . .
H2A H 0.4668(5) -0.528(3) 0.6981(7) 0.061 Uiso 1 1 d D . .
O3W O 0.45255(6) -0.2595(3) 0.72693(9) 0.0438(8) Uani 1 1 d D . .
H3A H 0.4579(8) -0.322(3) 0.7163(11) 0.066 Uiso 1 1 d D . .
H3B H 0.4616(7) -0.216(4) 0.7407(11) 0.066 Uiso 1 1 d D . .
O4W O 0.66514(19) -0.6361(11) 0.7153(4) 0.143(5) Uani 0.50 1 d P . .
O7W O 0.38093(9) 0.4806(4) 0.76906(15) 0.1098(16) Uani 1 1 d D . .
H7B H 0.3643(5) 0.458(7) 0.7692(19) 0.165 Uiso 1 1 d D . .
H7A H 0.3861(12) 0.438(7) 0.7500(15) 0.165 Uiso 1 1 d D . .
O25 O 0.45041(5) -0.6987(3) 0.70260(8) 0.0319(8) Uani 1 1 d . . .
H25 H 0.4407(8) -0.688(4) 0.7150(12) 0.048 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'
Na Na 0.0362 0.0249 '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
O21 Cu1 O11 92.28(12) 1_565 .
O21 Cu1 O8 165.54(13) 1_565 .
O11 Cu1 O8 82.25(11) . .
O21 Cu1 O3W 90.02(12) 1_565 .
O11 Cu1 O3W 167.74(13) . .
O8 Cu1 O3W 92.63(12) . .
O21 Cu1 Na2 127.68(9) 1_565 .
O11 Cu1 Na2 39.96(8) . .
O8 Cu1 Na2 43.41(8) . .
O3W Cu1 Na2 132.00(10) . .
O17 Cu2 O17 179.9(2) 2_656 .
O17 Cu2 O2W 85.05(12) 2_656 .
O17 Cu2 O2W 94.94(12) . .
O17 Cu2 O2W 94.94(12) 2_656 2_656
O17 Cu2 O2W 85.05(12) . 2_656
O2W Cu2 O2W 167.09(18) . 2_656
O17 Cu2 O1W 90.05(9) 2_656 .
O17 Cu2 O1W 90.05(9) . .
O2W Cu2 O1W 96.45(9) . .
O2W Cu2 O1W 96.45(9) 2_656 .
O25 Cu3 O20 90.50(11) . .
O25 Cu3 O24 95.23(11) . 2_656
O20 Cu3 O24 172.83(11) . 2_656
O25 Cu3 O22 172.02(12) . .
O20 Cu3 O22 81.91(11) . .
O24 Cu3 O22 92.16(11) 2_656 .
O25 Cu3 O12 91.30(12) . 1_545
O20 Cu3 O12 82.70(11) . 1_545
O24 Cu3 O12 101.43(11) 2_656 1_545
O22 Cu3 O12 90.18(11) . 1_545
O25 Cu3 Na1 122.49(9) . .
O20 Cu3 Na1 38.94(8) . .
O24 Cu3 Na1 133.92(8) 2_656 .
O22 Cu3 Na1 49.58(8) . .
O12 Cu3 Na1 102.95(7) 1_545 .
O25 Cu4 O9 159.98(14) . .
O25 Cu4 O5 96.98(12) . 1_545
O9 Cu4 O5 92.41(13) . 1_545
O25 Cu4 O19 89.60(11) . .
O9 Cu4 O19 88.29(12) . .
O5 Cu4 O19 157.78(12) 1_545 .
O25 Cu4 H25 20.7(11) . .
O9 Cu4 H25 147.9(12) . .
O5 Cu4 H25 81.6(12) 1_545 .
O19 Cu4 H25 108.9(12) . .
O20 Na1 O23 94.29(11) . .
O20 Na1 O14 67.54(9) . .
O23 Na1 O14 149.09(12) . .
O20 Na1 O16 156.65(11) . .
O23 Na1 O16 66.99(10) . .
O14 Na1 O16 135.39(10) . .
O20 Na1 O15 101.37(11) . .
O23 Na1 O15 119.50(11) . .
O14 Na1 O15 89.42(10) . .
O16 Na1 O15 77.93(10) . .
O20 Na1 O13 108.22(10) . .
O23 Na1 O13 86.78(11) . .
O14 Na1 O13 76.37(10) . .
O16 Na1 O13 85.43(10) . .
O15 Na1 O13 138.65(10) . .
O20 Na1 O22 60.85(9) . .
O23 Na1 O22 78.20(10) . .
O14 Na1 O22 110.66(10) . .
O16 Na1 O22 100.17(10) . .
O15 Na1 O22 61.03(9) . .
O13 Na1 O22 160.23(11) . .
O20 Na1 Cu3 31.38(7) . .
O23 Na1 Cu3 74.09(8) . .
O14 Na1 Cu3 96.60(7) . .
O16 Na1 Cu3 125.71(8) . .
O15 Na1 Cu3 90.54(7) . .
O13 Na1 Cu3 129.12(8) . .
O22 Na1 Cu3 33.95(6) . .
O11 Na2 O2 136.66(13) . .
O11 Na2 O4 70.69(11) . .
O2 Na2 O4 151.87(13) . .
O11 Na2 O8 67.70(10) . .
O2 Na2 O8 69.82(11) . .
O4 Na2 O8 138.20(11) . .
O11 Na2 O1 110.41(12) . .
O2 Na2 O1 89.38(11) . .
O4 Na2 O1 84.24(11) . .
O8 Na2 O1 106.47(12) . .
O11 Na2 O3 88.17(11) . .
O2 Na2 O3 88.16(11) . .
O4 Na2 O3 86.15(11) . .
O8 Na2 O3 96.24(11) . .
O1 Na2 O3 154.73(13) . .
O11 Na2 C98 21.62(10) . .
O2 Na2 C98 156.37(14) . .
O4 Na2 C98 51.76(11) . .
O8 Na2 C98 86.63(11) . .
O1 Na2 C98 95.75(11) . .
O3 Na2 C98 96.53(11) . .
O11 Na2 Cu1 33.89(8) . .
O2 Na2 Cu1 102.78(9) . .
O4 Na2 Cu1 104.39(8) . .
O8 Na2 Cu1 34.68(6) . .
O1 Na2 Cu1 118.16(10) . .
O3 Na2 Cu1 86.87(9) . .
C98 Na2 Cu1 54.64(9) . .
C25 C1 C2 110.0(3) . .
C25 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
C25 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C3 C2 C7 118.5(4) . .
C3 C2 C1 122.6(4) . .
C7 C2 C1 118.7(4) . .
C2 C3 C4 121.6(4) . .
C2 C3 O13 118.4(4) . .
C4 C3 O13 119.9(4) . .
C5 C4 C3 117.6(4) . .
C5 C4 C8 117.7(4) . .
C3 C4 C8 124.5(4) . .
C6 C5 C4 122.9(4) . .
C6 C5 H5 118.5 . .
C4 C5 H5 118.5 . .
C7 C6 C5 117.1(4) . .
C7 C6 C41 122.0(4) . .
C5 C6 C41 120.8(4) . .
C6 C7 C2 122.2(4) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
C9 C8 C4 111.1(4) . .
C9 C8 H8A 109.4 . .
C4 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C4 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C10 C9 C14 116.8(4) . .
C10 C9 C8 121.9(4) . .
C14 C9 C8 121.2(4) . .
C11 C10 C9 122.6(4) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C12 C11 C10 117.2(4) . .
C12 C11 C37 121.4(4) . .
C10 C11 C37 121.3(4) . .
C11 C12 C13 122.7(4) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 117.8(4) . .
C14 C13 C15 120.9(4) . .
C12 C13 C15 120.9(4) . .
C13 C14 C9 122.3(4) . .
C13 C14 O16 119.2(4) . .
C9 C14 O16 118.4(4) . .
C13 C15 C16 109.7(3) . .
C13 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
C13 C15 H15B 109.7 . .
C16 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C17 C16 C21 117.7(4) . .
C17 C16 C15 124.0(4) . .
C21 C16 C15 118.2(4) . .
C16 C17 C18 121.9(4) . .
C16 C17 O15 118.7(4) . .
C18 C17 O15 119.3(3) . .
C19 C18 C17 117.4(4) . .
C19 C18 C22 118.9(4) . .
C17 C18 C22 123.6(3) . .
C18 C19 C20 123.3(4) . .
C18 C19 H19 118.4 . .
C20 C19 H19 118.4 . .
C21 C20 C19 117.0(4) . .
C21 C20 C33 122.9(4) . .
C19 C20 C33 120.0(4) . .
C20 C21 C16 122.8(4) . .
C20 C21 H21 118.6 . .
C16 C21 H21 118.6 . .
C23 C22 C18 108.5(3) . .
C23 C22 H22A 110.0 . .
C18 C22 H22A 110.0 . .
C23 C22 H22B 110.0 . .
C18 C22 H22B 110.0 . .
H22A C22 H22B 108.4 . .
C24 C23 C28 117.0(4) . .
C24 C23 C22 121.6(4) . .
C28 C23 C22 121.0(4) . .
C23 C24 C25 123.0(4) . .
C23 C24 O14 117.5(3) . .
C25 C24 O14 119.4(4) . .
C24 C25 C26 116.6(4) . .
C24 C25 C1 121.2(4) . .
C26 C25 C1 122.1(4) . .
C27 C26 C25 123.1(4) . .
C27 C26 H26 118.5 . .
C25 C26 H26 118.5 . .
C26 C27 C28 116.9(4) . .
C26 C27 C29 123.4(4) . .
C28 C27 C29 119.7(4) . .
C27 C28 C23 122.7(4) . .
C27 C28 H28 118.7 . .
C23 C28 H28 118.7 . .
C32 C29 C31 110.6(4) . .
C32 C29 C27 112.9(4) . .
C31 C29 C27 110.3(4) . .
C32 C29 C30 107.7(4) . .
C31 C29 C30 107.5(4) . .
C27 C29 C30 107.7(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36 C33 C34 110.0(5) . .
C36 C33 C20 112.3(4) . .
C34 C33 C20 107.9(4) . .
C36 C33 C35 107.1(5) . .
C34 C33 C35 108.4(5) . .
C20 C33 C35 111.0(4) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38' C37 C38 44.8(9) . .
C38' C37 C40 130.4(10) . .
C38 C37 C40 110.9(7) . .
C38' C37 C39' 119.3(12) . .
C38 C37 C39' 138.5(7) . .
C40 C37 C39' 43.4(6) . .
C38' C37 C11 116.4(10) . .
C38 C37 C11 108.9(5) . .
C40 C37 C11 112.5(5) . .
C39' C37 C11 111.5(6) . .
C38' C37 C39 64.4(10) . .
C38 C37 C39 108.6(6) . .
C40 C37 C39 106.7(7) . .
C39' C37 C39 66.2(7) . .
C11 C37 C39 109.1(5) . .
C38' C37 C40' 102.4(12) . .
C38 C37 C40' 62.9(8) . .
C40 C37 C40' 52.6(7) . .
C39' C37 C40' 94.9(9) . .
C11 C37 C40' 108.9(7) . .
C39 C37 C40' 141.6(8) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
C85 C87 H87A 109.5 . .
C85 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C85 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C85 C88 H88A 109.5 . .
C85 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C85 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C81 C82 H82A 109.5 . .
C81 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C81 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C81 C83 H83A 109.5 . .
C81 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C81 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C81 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C81 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C89 C90 H90A 109.5 . .
C89 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C89 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C89 C91 H91A 109.5 . .
C89 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C89 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C89 C92 H92A 109.5 . .
C89 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C89 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C37 C38' H38D 109.5 . .
C37 C38' H38E 109.5 . .
H38D C38' H38E 109.5 . .
C37 C38' H38F 109.5 . .
H38D C38' H38F 109.5 . .
H38E C38' H38F 109.5 . .
C37 C39' H39D 109.5 . .
C37 C39' H39E 109.5 . .
H39D C39' H39E 109.5 . .
C37 C39' H39F 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C37 C40' H40D 109.5 . .
C37 C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C37 C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
C41 C42' H42D 109.5 . .
C41 C42' H42E 109.5 . .
H42D C42' H42E 109.5 . .
C41 C42' H42F 109.5 . .
H42D C42' H42F 109.5 . .
H42E C42' H42F 109.5 . .
C41 C43' H43D 109.5 . .
C41 C43' H43E 109.5 . .
H43D C43' H43E 109.5 . .
C41 C43' H43F 109.5 . .
H43D C43' H43F 109.5 . .
H43E C43' H43F 109.5 . .
C41 C44' H44D 109.5 . .
C41 C44' H44E 109.5 . .
H44D C44' H44E 109.5 . .
C41 C44' H44F 109.5 . .
H44D C44' H44F 109.5 . .
H44E C44' H44F 109.5 . .
C85 C86' H86D 109.5 . .
C85 C86' H86E 109.5 . .
H86D C86' H86E 109.5 . .
C85 C86' H86F 109.5 . .
H86D C86' H86F 109.5 . .
H86E C86' H86F 109.5 . .
C85 C87' H87D 109.5 . .
C85 C87' H87E 109.5 . .
H87D C87' H87E 109.5 . .
C85 C87' H87F 109.5 . .
H87D C87' H87F 109.5 . .
H87E C87' H87F 109.5 . .
C85 C88' H88D 109.5 . .
C85 C88' H88E 109.5 . .
H88D C88' H88E 109.5 . .
C85 C88' H88F 109.5 . .
H88D C88' H88F 109.5 . .
H88E C88' H88F 109.5 . .
C81 C82' H82D 109.5 . .
C81 C82' H82E 109.5 . .
H82D C82' H82E 109.5 . .
C81 C82' H82F 109.5 . .
H82D C82' H82F 109.5 . .
H82E C82' H82F 109.5 . .
C81 C83' H83D 109.5 . .
C81 C83' H83E 109.5 . .
H83D C83' H83E 109.5 . .
C81 C83' H83F 109.5 . .
H83D C83' H83F 109.5 . .
H83E C83' H83F 109.5 . .
C81 C84' H84D 109.5 . .
C81 C84' H84E 109.5 . .
H84D C84' H84E 109.5 . .
C81 C84' H84F 109.5 . .
H84D C84' H84F 109.5 . .
H84E C84' H84F 109.5 . .
C89 C90' H90D 109.5 . .
C89 C90' H90E 109.5 . .
H90D C90' H90E 109.5 . .
C89 C90' H90F 109.5 . .
H90D C90' H90F 109.5 . .
H90E C90' H90F 109.5 . .
C89 C91' H91D 109.5 . .
C89 C91' H91E 109.5 . .
H91D C91' H91E 109.5 . .
C89 C91' H91F 109.5 . .
H91D C91' H91F 109.5 . .
H91E C91' H91F 109.5 . .
C89 C92' H92D 109.5 . .
C89 C92' H92E 109.5 . .
H92D C92' H92E 109.5 . .
C89 C92' H92F 109.5 . .
H92D C92' H92F 109.5 . .
H92E C92' H92F 109.5 . .
C42 C41 C43' 140.3(7) . .
C42 C41 C44 111.2(7) . .
C43' C41 C44 50.0(7) . .
C42 C41 C42' 56.2(7) . .
C43' C41 C42' 107.9(10) . .
C44 C41 C42' 133.5(8) . .
C42 C41 C43 108.7(7) . .
C43' C41 C43 58.4(8) . .
C44 C41 C43 104.9(7) . .
C42' C41 C43 54.2(7) . .
C42 C41 C6 109.4(5) . .
C43' C41 C6 110.2(7) . .
C44 C41 C6 112.7(5) . .
C42' C41 C6 113.5(7) . .
C43 C41 C6 109.8(5) . .
C42 C41 C44' 57.7(8) . .
C43' C41 C44' 108.1(11) . .
C44 C41 C44' 59.4(8) . .
C42' C41 C44' 110.2(10) . .
C43 C41 C44' 143.4(8) . .
C6 C41 C44' 106.8(7) . .
O14 C45 C46 112.3(3) . .
O14 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
O14 C45 H45B 109.2 . .
C46 C45 H45B 109.2 . .
H45A C45 H45B 107.9 . .
O20 C46 O19 128.0(4) . .
O20 C46 C45 118.6(4) . .
O19 C46 C45 113.3(4) . .
O15 C47 C48 110.9(3) . .
O15 C47 H47A 109.5 . .
C48 C47 H47A 109.5 . .
O15 C47 H47B 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 108.0 . .
O22 C48 O21 127.8(4) . .
O22 C48 C47 119.3(4) . .
O21 C48 C47 112.9(4) . .
O18 C49 O17 125.9(4) . .
O18 C49 C50 120.7(4) . .
O17 C49 C50 113.4(4) . .
O13 C50 C49 111.0(4) . .
O13 C50 H50A 109.4 . .
C49 C50 H50A 109.4 . .
O13 C50 H50B 109.4 . .
C49 C50 H50B 109.4 . .
H50A C50 H50B 108.0 . .
O23 C51 O24 126.6(4) . .
O23 C51 C52 120.3(4) . .
O24 C51 C52 113.0(4) . .
O16 C52 C51 111.6(4) . .
O16 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
O16 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
C54 C53 C79 109.9(3) . .
C54 C53 H53A 109.7 . .
C79 C53 H53A 109.7 . .
C54 C53 H53B 109.7 . .
C79 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
C55 C54 C59 117.6(4) . .
C55 C54 C53 120.6(4) . .
C59 C54 C53 121.4(4) . .
C54 C55 C56 122.7(4) . .
C54 C55 H55 118.7 . .
C56 C55 H55 118.7 . .
C57 C56 C55 116.8(4) . .
C57 C56 C93 121.0(4) . .
C55 C56 C93 122.2(4) . .
C56 C57 C58 123.8(4) . .
C56 C57 H57 118.1 . .
C58 C57 H57 118.1 . .
C59 C58 C57 116.5(4) . .
C59 C58 C60 121.6(4) . .
C57 C58 C60 121.5(4) . .
C58 C59 C54 122.1(4) . .
C58 C59 O4 119.7(4) . .
C54 C59 O4 118.2(4) . .
C58 C60 C61 110.5(3) . .
C58 C60 H60A 109.6 . .
C61 C60 H60A 109.6 . .
C58 C60 H60B 109.6 . .
C61 C60 H60B 109.6 . .
H60A C60 H60B 108.1 . .
C62 C61 C66 117.7(4) . .
C62 C61 C60 119.3(4) . .
C66 C61 C60 122.9(4) . .
C63 C62 C61 123.6(4) . .
C63 C62 H62 118.2 . .
C61 C62 H62 118.2 . .
C62 C63 C64 117.1(4) . .
C62 C63 C81 122.2(4) . .
C64 C63 C81 120.5(4) . .
C63 C64 C65 123.2(4) . .
C63 C64 H64 118.4 . .
C65 C64 H64 118.4 . .
C64 C65 C66 117.4(4) . .
C64 C65 C67 118.5(4) . .
C66 C65 C67 123.9(4) . .
O1 C66 C61 118.6(4) . .
O1 C66 C65 120.2(4) . .
C61 C66 C65 121.1(4) . .
C68 C67 C65 109.1(4) . .
C68 C67 H67A 109.9 . .
C65 C67 H67A 109.9 . .
C68 C67 H67B 109.9 . .
C65 C67 H67B 109.9 . .
H67A C67 H67B 108.3 . .
C69 C68 C73 117.1(4) . .
C69 C68 C67 121.3(4) . .
C73 C68 C67 121.3(4) . .
C68 C69 C70 122.7(4) . .
C68 C69 O2 118.5(4) . .
C70 C69 O2 118.8(4) . .
C69 C70 C71 116.9(4) . .
C69 C70 C74 120.9(4) . .
C71 C70 C74 122.0(4) . .
C72 C71 C70 122.5(4) . .
C72 C71 H71 118.8 . .
C70 C71 H71 118.8 . .
C73 C72 C71 117.7(4) . .
C73 C72 C85 121.5(5) . .
C71 C72 C85 120.7(5) . .
C72 C73 C68 122.6(4) . .
C72 C73 H73 118.7 . .
C68 C73 H73 118.7 . .
C70 C74 C75 109.5(4) . .
C70 C74 H74A 109.8 . .
C75 C74 H74A 109.8 . .
C70 C74 H74B 109.8 . .
C75 C74 H74B 109.8 . .
H74A C74 H74B 108.2 . .
C76 C75 C80 118.3(5) . .
C76 C75 C74 120.0(4) . .
C80 C75 C74 121.6(5) . .
C75 C76 C77 122.9(5) . .
C75 C76 H76 118.5 . .
C77 C76 H76 118.5 . .
C76 C77 C78 117.5(5) . .
C76 C77 C89 123.0(5) . .
C78 C77 C89 119.4(5) . .
C79 C78 C77 122.5(5) . .
C79 C78 H78 118.7 . .
C77 C78 H78 118.7 . .
C78 C79 C80 117.4(4) . .
C78 C79 C53 118.6(4) . .
C80 C79 C53 123.9(4) . .
O3 C80 C75 119.4(4) . .
O3 C80 C79 119.2(4) . .
C75 C80 C79 121.2(4) . .
C84 C81 C83' 130.6(10) . .
C84 C81 C84' 36.7(6) . .
C83' C81 C84' 114.8(10) . .
C84 C81 C82 108.6(8) . .
C83' C81 C82 69.0(9) . .
C84' C81 C82 140.2(9) . .
C84 C81 C63 113.3(6) . .
C83' C81 C63 114.6(9) . .
C84' C81 C63 107.4(7) . .
C82 C81 C63 105.6(6) . .
C84 C81 C83 107.0(7) . .
C83' C81 C83 43.1(7) . .
C84' C81 C83 76.4(8) . .
C82 C81 C83 111.0(8) . .
C63 C81 C83 111.4(5) . .
C84 C81 C82' 68.7(8) . .
C83' C81 C82' 104.8(11) . .
C84' C81 C82' 104.7(9) . .
C82 C81 C82' 42.1(6) . .
C63 C81 C82' 109.9(7) . .
C83 C81 C82' 136.0(8) . .
C87' C85 C86' 115.8(14) . .
C87' C85 C88 37.4(10) . .
C86' C85 C88 136.5(9) . .
C87' C85 C86 130.9(11) . .
C86' C85 C86 54.3(8) . .
C88 C85 C86 111.2(9) . .
C87' C85 C72 113.9(11) . .
C86' C85 C72 112.4(8) . .
C88 C85 C72 110.8(6) . .
C86 C85 C72 113.4(6) . .
C87' C85 C87 70.6(11) . .
C86' C85 C87 54.4(9) . .
C88 C85 C87 106.8(9) . .
C86 C85 C87 106.3(8) . .
C72 C85 C87 107.8(5) . .
C87' C85 C88' 104.8(12) . .
C86' C85 C88' 102.9(11) . .
C88 C85 C88' 69.8(9) . .
C86 C85 C88' 49.4(7) . .
C72 C85 C88' 105.5(7) . .
C87 C85 C88' 145.1(8) . .
C91' C89 C90 74.6(12) . .
C91' C89 C91 34.6(13) . .
C90 C89 C91 108.4(9) . .
C91' C89 C92 128.3(16) . .
C90 C89 C92 109.2(8) . .
C91 C89 C92 108.6(9) . .
C91' C89 C77 113.2(15) . .
C90 C89 C77 106.3(6) . .
C91 C89 C77 109.7(6) . .
C92 C89 C77 114.5(7) . .
C91' C89 C92' 117.0(15) . .
C90 C89 C92' 130.8(10) . .
C91 C89 C92' 88.8(10) . .
C92 C89 C92' 24.4(9) . .
C77 C89 C92' 110.4(8) . .
C91' C89 C90' 104.6(14) . .
C90 C89 C90' 33.0(7) . .
C91 C89 C90' 134.3(9) . .
C92 C89 C90' 79.9(9) . .
C77 C89 C90' 106.4(7) . .
C92' C89 C90' 103.9(10) . .
C95 C93 C94 108.1(4) . .
C95 C93 C56 113.1(4) . .
C94 C93 C56 108.7(4) . .
C95 C93 C96 107.9(4) . .
C94 C93 C96 109.2(4) . .
C56 C93 C96 109.8(4) . .
C93 C94 H94A 109.5 . .
C93 C94 H94B 109.5 . .
H94A C94 H94B 109.5 . .
C93 C94 H94C 109.5 . .
H94A C94 H94C 109.5 . .
H94B C94 H94C 109.5 . .
C93 C95 H95A 109.5 . .
C93 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C93 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C93 C96 H96A 109.5 . .
C93 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
C93 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
O4 C97 C98 111.4(3) . .
O4 C97 H97A 109.3 . .
C98 C97 H97A 109.3 . .
O4 C97 H97B 109.3 . .
C98 C97 H97B 109.3 . .
H97A C97 H97B 108.0 . .
O12 C98 O11 126.0(4) . .
O12 C98 C97 117.8(4) . .
O11 C98 C97 116.2(4) . .
O12 C98 Na2 152.8(3) . .
O11 C98 Na2 40.35(19) . .
C97 C98 Na2 81.3(2) . .
O7 C99 O8 127.1(4) . .
O7 C99 C100 117.2(4) . .
O8 C99 C100 115.8(4) . .
O2 C100 C99 112.2(3) . .
O2 C100 H10A 109.2 . .
C99 C100 H10A 109.2 . .
O2 C100 H10B 109.2 . .
C99 C100 H10B 109.2 . .
H10A C100 H10B 107.9 . .
O10 C101 O9 127.8(10) . .
O10 C101 O10' 31.3(19) . .
O9 C101 O10' 112.6(16) . .
O10 C101 C102 116.3(10) . .
O9 C101 C102 114.5(6) . .
O10' C101 C102 129.7(17) . .
O3 C102 C101 110.0(4) . .
O3 C102 H10C 109.7 . .
C101 C102 H10C 109.7 . .
O3 C102 H10D 109.7 . .
C101 C102 H10D 109.7 . .
H10C C102 H10D 108.2 . .
O1 C103 C104 114.1(4) . .
O1 C103 H10E 108.7 . .
C104 C103 H10E 108.7 . .
O1 C103 H10F 108.7 . .
C104 C103 H10F 108.7 . .
H10E C103 H10F 107.6 . .
O6 C104 O5 124.7(4) . .
O6 C104 C103 115.8(4) . .
O5 C104 C103 119.3(4) . .
C66 O1 C103 116.5(3) . .
C66 O1 Na2 115.6(2) . .
C103 O1 Na2 125.9(3) . .
C69 O2 C100 109.6(3) . .
C69 O2 Na2 130.6(3) . .
C100 O2 Na2 119.7(2) . .
C80 O3 C102 114.6(4) . .
C80 O3 Na2 114.2(2) . .
C102 O3 Na2 127.2(3) . .
C59 O4 C97 111.1(3) . .
C59 O4 Na2 133.6(2) . .
C97 O4 Na2 115.3(2) . .
C104 O5 Cu4 124.7(3) . 1_565
C99 O8 Cu1 129.6(3) . .
C99 O8 Na2 119.7(3) . .
Cu1 O8 Na2 101.92(12) . .
C101 O9 Cu4 105.0(3) . .
C98 O11 Cu1 131.7(3) . .
C98 O11 Na2 118.0(3) . .
Cu1 O11 Na2 106.15(13) . .
C98 O12 Cu3 129.1(3) . 1_565
C3 O13 C50 114.9(3) . .
C3 O13 Na1 124.4(2) . .
C50 O13 Na1 118.9(2) . .
C24 O14 C45 106.8(3) . .
C24 O14 Na1 136.4(2) . .
C45 O14 Na1 116.8(2) . .
C17 O15 C47 112.4(3) . .
C17 O15 Na1 120.4(2) . .
C47 O15 Na1 127.1(2) . .
C14 O16 C52 107.8(3) . .
C14 O16 Na1 139.1(2) . .
C52 O16 Na1 113.0(2) . .
C49 O17 Cu2 126.9(3) . .
C46 O19 Cu4 128.4(3) . .
C46 O20 Cu3 126.3(2) . .
C46 O20 Na1 122.8(2) . .
Cu3 O20 Na1 109.69(13) . .
C48 O21 Cu1 132.7(3) . 1_545
C48 O22 Cu3 127.0(3) . .
C48 O22 Na1 121.0(2) . .
Cu3 O22 Na1 96.47(11) . .
C51 O23 Na1 119.3(3) . .
C51 O24 Cu3 123.3(3) . 2_656
Cu2 O1W H1C 118(7) . .
Cu2 O1W H1D 105(7) . .
H1C O1W H1D 107(3) . .
Cu2 O2W H2B 102(3) . .
Cu2 O2W H2A 122.2(19) . .
H2B O2W H2A 107(3) . .
Cu1 O3W H3A 110(3) . .
Cu1 O3W H3B 104(4) . .
H3A O3W H3B 123(3) . .
H7B O7W H7A 104(3) . .
Cu4 O25 Cu3 110.01(15) . .
Cu4 O25 H25 94(4) . .
Cu3 O25 H25 130(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O21 1.932(3) 1_565
Cu1 O11 1.950(3) .
Cu1 O8 1.954(2) .
Cu1 O3W 1.955(3) .
Cu1 Na2 3.3600(17) .
Cu2 O17 1.954(3) 2_656
Cu2 O17 1.954(3) .
Cu2 O2W 1.964(3) .
Cu2 O2W 1.964(3) 2_656
Cu2 O1W 2.226(5) .
Cu3 O25 1.908(3) .
Cu3 O20 1.955(2) .
Cu3 O24 1.957(3) 2_656
Cu3 O22 1.987(3) .
Cu3 O12 2.377(3) 1_545
Cu3 Na1 3.5359(15) .
Cu4 O25 1.901(3) .
Cu4 O9 1.935(3) .
Cu4 O5 1.970(3) 1_545
Cu4 O19 1.990(3) .
Cu4 H25 2.09(5) .
Na1 O20 2.360(3) .
Na1 O23 2.377(3) .
Na1 O14 2.419(3) .
Na1 O16 2.445(3) .
Na1 O15 2.481(3) .
Na1 O13 2.540(3) .
Na1 O22 2.709(3) .
Na2 O11 2.247(3) .
Na2 O2 2.263(3) .
Na2 O4 2.304(3) .
Na2 O8 2.360(3) .
Na2 O1 2.381(3) .
Na2 O3 2.414(3) .
Na2 C98 3.063(5) .
C1 C25 1.510(6) .
C1 C2 1.518(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.387(6) .
C2 C7 1.402(5) .
C3 C4 1.398(6) .
C3 O13 1.403(4) .
C4 C5 1.397(5) .
C4 C8 1.520(6) .
C5 C6 1.395(6) .
C5 H5 0.9300 .
C6 C7 1.389(6) .
C6 C41 1.540(6) .
C7 H7 0.9300 .
C8 C9 1.508(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.396(5) .
C9 C14 1.396(6) .
C10 C11 1.390(6) .
C10 H10 0.9300 .
C11 C12 1.384(6) .
C11 C37 1.537(6) .
C12 C13 1.384(5) .
C12 H12 0.9300 .
C13 C14 1.381(5) .
C13 C15 1.513(6) .
C14 O16 1.406(4) .
C15 C16 1.517(6) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.389(5) .
C16 C21 1.395(5) .
C17 C18 1.394(5) .
C17 O15 1.413(4) .
C18 C19 1.384(5) .
C18 C22 1.530(5) .
C19 C20 1.388(5) .
C19 H19 0.9300 .
C20 C21 1.380(6) .
C20 C33 1.534(6) .
C21 H21 0.9300 .
C22 C23 1.517(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.381(5) .
C23 C28 1.402(5) .
C24 C25 1.394(5) .
C24 O14 1.403(4) .
C25 C26 1.401(6) .
C26 C27 1.387(6) .
C26 H26 0.9300 .
C27 C28 1.392(5) .
C27 C29 1.537(6) .
C28 H28 0.9300 .
C29 C32 1.512(6) .
C29 C31 1.525(6) .
C29 C30 1.567(7) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C36 1.504(6) .
C33 C34 1.511(7) .
C33 C35 1.533(8) .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38' 1.39(2) .
C37 C38 1.495(9) .
C37 C40 1.503(11) .
C37 C39' 1.498(15) .
C37 C39 1.551(10) .
C37 C40' 1.698(18) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C42 C41 1.456(9) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 C41 1.538(11) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C41 1.512(11) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C86 C85 1.506(11) .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C87 C85 1.557(13) .
C87 H87A 0.9600 .
C87 H87B 0.9600 .
C87 H87C 0.9600 .
C88 C85 1.499(12) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C82 C81 1.536(12) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 C81 1.538(10) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C84 C81 1.494(11) .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C90 C89 1.488(11) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C89 1.519(11) .
C91 H91A 0.9600 .
C91 H91B 0.9600 .
C91 H91C 0.9600 .
C92 C89 1.536(16) .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
O10 C101 1.179(19) .
C38' H38D 0.9600 .
C38' H38E 0.9600 .
C38' H38F 0.9600 .
C39' H39D 0.9600 .
C39' H39E 0.9600 .
C39' H39F 0.9600 .
C40' H40D 0.9600 .
C40' H40E 0.9600 .
C40' H40F 0.9600 .
C42' C41 1.529(16) .
C42' H42D 0.9600 .
C42' H42E 0.9600 .
C42' H42F 0.9600 .
C43' C41 1.459(15) .
C43' H43D 0.9600 .
C43' H43E 0.9600 .
C43' H43F 0.9600 .
C44' C41 1.575(19) .
C44' H44D 0.9600 .
C44' H44E 0.9600 .
C44' H44F 0.9600 .
C86' C85 1.484(19) .
C86' H86D 0.9600 .
C86' H86E 0.9600 .
C86' H86F 0.9600 .
C87' C85 1.42(3) .
C87' H87D 0.9600 .
C87' H87E 0.9600 .
C87' H87F 0.9600 .
C88' C85 1.622(16) .
C88' H88D 0.9600 .
C88' H88E 0.9600 .
C88' H88F 0.9600 .
C82' C81 1.588(16) .
C82' H82D 0.9600 .
C82' H82E 0.9600 .
C82' H82F 0.9600 .
C83' C81 1.482(19) .
C83' H83D 0.9600 .
C83' H83E 0.9600 .
C83' H83F 0.9600 .
C84' C81 1.596(15) .
C84' H84D 0.9600 .
C84' H84E 0.9600 .
C84' H84F 0.9600 .
C90' C89 1.608(16) .
C90' H90D 0.9600 .
C90' H90E 0.9600 .
C90' H90F 0.9600 .
C91' C89 1.45(3) .
C91' H91D 0.9600 .
C91' H91E 0.9600 .
C91' H91F 0.9600 .
C92' C89 1.557(19) .
C92' H92D 0.9600 .
C92' H92E 0.9600 .
C92' H92F 0.9600 .
O10' C101 1.29(3) .
C45 O14 1.440(4) .
C45 C46 1.502(5) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O20 1.249(5) .
C46 O19 1.261(5) .
C47 O15 1.436(4) .
C47 C48 1.502(5) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 O22 1.247(5) .
C48 O21 1.249(5) .
C49 O18 1.226(5) .
C49 O17 1.270(5) .
C49 C50 1.521(6) .
C50 O13 1.435(5) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 O23 1.215(5) .
C51 O24 1.282(5) .
C51 C52 1.504(5) .
C52 O16 1.431(5) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C54 1.506(5) .
C53 C79 1.507(6) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 C55 1.390(6) .
C54 C59 1.392(6) .
C55 C56 1.393(6) .
C55 H55 0.9300 .
C56 C57 1.371(6) .
C56 C93 1.532(6) .
C57 C58 1.401(6) .
C57 H57 0.9300 .
C58 C59 1.392(5) .
C58 C60 1.512(5) .
C59 O4 1.406(5) .
C60 C61 1.520(5) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.395(6) .
C61 C66 1.400(6) .
C62 C63 1.373(6) .
C62 H62 0.9300 .
C63 C64 1.376(6) .
C63 C81 1.542(6) .
C64 C65 1.404(6) .
C64 H64 0.9300 .
C65 C66 1.403(5) .
C65 C67 1.525(6) .
C66 O1 1.388(5) .
C67 C68 1.515(6) .
C67 H67A 0.9700 .
C67 H67B 0.9700 .
C68 C69 1.378(5) .
C68 C73 1.404(5) .
C69 C70 1.390(6) .
C69 O2 1.396(5) .
C70 C71 1.400(6) .
C70 C74 1.525(6) .
C71 C72 1.382(6) .
C71 H71 0.9300 .
C72 C73 1.373(6) .
C72 C85 1.542(6) .
C73 H73 0.9300 .
C74 C75 1.542(6) .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C75 C76 1.362(6) .
C75 C80 1.401(6) .
C76 C77 1.379(7) .
C76 H76 0.9300 .
C77 C78 1.397(6) .
C77 C89 1.544(7) .
C78 C79 1.380(6) .
C78 H78 0.9300 .
C79 C80 1.404(6) .
C80 O3 1.393(5) .
C93 C95 1.517(6) .
C93 C94 1.531(6) .
C93 C96 1.536(6) .
C94 H94A 0.9600 .
C94 H94B 0.9600 .
C94 H94C 0.9600 .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
C97 O4 1.447(4) .
C97 C98 1.506(6) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C98 O12 1.231(5) .
C98 O11 1.278(5) .
C99 O7 1.230(5) .
C99 O8 1.278(5) .
C99 C100 1.514(6) .
C100 O2 1.437(5) .
C100 H10A 0.9700 .
C100 H10B 0.9700 .
C101 O9 1.282(6) .
C101 C102 1.516(7) .
C102 O3 1.444(5) .
C102 H10C 0.9700 .
C102 H10D 0.9700 .
C103 O1 1.442(5) .
C103 C104 1.500(6) .
C103 H10E 0.9700 .
C103 H10F 0.9700 .
C104 O6 1.224(5) .
C104 O5 1.262(5) .
O5 Cu4 1.970(3) 1_565
O12 Cu3 2.377(3) 1_565
O21 Cu1 1.932(3) 1_545
O24 Cu3 1.957(3) 2_656
O5W O4W 1.162(13) 2_656
O6W O6W' 1.232(13) .
O1W H1C 0.89(2) .
O1W H1D 0.88(2) .
O2W H2B 0.872(18) .
O2W H2A 0.894(17) .
O3W H3A 0.843(18) .
O3W H3B 0.819(19) .
O4W O5W 1.162(13) 2_656
O7W H7B 0.92(2) .
O7W H7A 0.92(2) .
O25 H25 0.74(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1C O23 0.89(2) 1.75(3) 2.633(4) 171(11) .
O1W H1D O25 0.88(2) 2.22(4) 3.058(3) 158(9) .
O2W H2B O18 0.872(18) 1.82(2) 2.650(4) 158(4) .
O2W H2A O25 0.894(17) 2.02(3) 2.827(4) 150(3) .
O2W H2A O19 0.894(17) 2.52(3) 3.127(4) 126(2) .
O3W H3A O2W 0.843(18) 2.00(3) 2.807(4) 161(4) .
O7W H7B O4W 0.92(2) 2.01(4) 2.871(11) 157(7) 2_666
O7W H7A O6 0.92(2) 2.02(5) 2.836(6) 148(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O25 Cu3 Na1 O20 -39.49(18) . .
O24 Cu3 Na1 O20 -179.22(18) 2_656 .
O22 Cu3 Na1 O20 139.48(18) . .
O12 Cu3 Na1 O20 60.53(15) 1_545 .
O25 Cu3 Na1 O23 88.59(14) . .
O20 Cu3 Na1 O23 128.08(16) . .
O24 Cu3 Na1 O23 -51.15(15) 2_656 .
O22 Cu3 Na1 O23 -92.44(14) . .
O12 Cu3 Na1 O23 -171.39(11) 1_545 .
O25 Cu3 Na1 O14 -61.31(14) . .
O20 Cu3 Na1 O14 -21.82(14) . .
O24 Cu3 Na1 O14 158.96(14) 2_656 .
O22 Cu3 Na1 O14 117.66(14) . .
O12 Cu3 Na1 O14 38.71(10) 1_545 .
O25 Cu3 Na1 O16 133.74(15) . .
O20 Cu3 Na1 O16 173.22(18) . .
O24 Cu3 Na1 O16 -6.00(18) 2_656 .
O22 Cu3 Na1 O16 -47.29(15) . .
O12 Cu3 Na1 O16 -126.25(12) 1_545 .
O25 Cu3 Na1 O15 -150.78(13) . .
O20 Cu3 Na1 O15 -111.30(16) . .
O24 Cu3 Na1 O15 69.48(15) 2_656 .
O22 Cu3 Na1 O15 28.18(13) . .
O12 Cu3 Na1 O15 -50.77(10) 1_545 .
O25 Cu3 Na1 O13 16.47(16) . .
O20 Cu3 Na1 O13 55.96(16) . .
O24 Cu3 Na1 O13 -123.26(16) 2_656 .
O22 Cu3 Na1 O13 -164.56(16) . .
O12 Cu3 Na1 O13 116.49(12) 1_545 .
O25 Cu3 Na1 O22 -178.97(16) . .
O20 Cu3 Na1 O22 -139.48(18) . .
O24 Cu3 Na1 O22 41.29(17) 2_656 .
O12 Cu3 Na1 O22 -78.95(13) 1_545 .
O21 Cu1 Na2 O11 -32.48(19) 1_565 .
O8 Cu1 Na2 O11 162.94(19) . .
O3W Cu1 Na2 O11 -166.61(19) . .
O21 Cu1 Na2 O2 146.29(14) 1_565 .
O11 Cu1 Na2 O2 178.77(18) . .
O8 Cu1 Na2 O2 -18.28(14) . .
O3W Cu1 Na2 O2 12.17(17) . .
O21 Cu1 Na2 O4 -26.33(15) 1_565 .
O11 Cu1 Na2 O4 6.16(16) . .
O8 Cu1 Na2 O4 169.10(16) . .
O3W Cu1 Na2 O4 -160.45(15) . .
O21 Cu1 Na2 O8 164.57(16) 1_565 .
O11 Cu1 Na2 O8 -162.94(19) . .
O3W Cu1 Na2 O8 30.45(18) . .
O21 Cu1 Na2 O1 -117.46(14) 1_565 .
O11 Cu1 Na2 O1 -84.98(17) . .
O8 Cu1 Na2 O1 77.96(15) . .
O3W Cu1 Na2 O1 108.42(16) . .
O21 Cu1 Na2 O3 58.89(14) 1_565 .
O11 Cu1 Na2 O3 91.38(16) . .
O8 Cu1 Na2 O3 -105.68(14) . .
O3W Cu1 Na2 O3 -75.23(16) . .
O21 Cu1 Na2 C98 -41.38(15) 1_565 .
O11 Cu1 Na2 C98 -8.90(17) . .
O8 Cu1 Na2 C98 154.05(16) . .
O3W Cu1 Na2 C98 -175.50(17) . .
C25 C1 C2 C3 -103.7(4) . .
C25 C1 C2 C7 71.2(5) . .
C7 C2 C3 C4 -1.4(6) . .
C1 C2 C3 C4 173.5(4) . .
C7 C2 C3 O13 -178.2(3) . .
C1 C2 C3 O13 -3.3(6) . .
C2 C3 C4 C5 1.7(6) . .
O13 C3 C4 C5 178.4(4) . .
C2 C3 C4 C8 -173.9(4) . .
O13 C3 C4 C8 2.8(6) . .
C3 C4 C5 C6 -1.1(6) . .
C8 C4 C5 C6 174.9(4) . .
C4 C5 C6 C7 0.2(7) . .
C4 C5 C6 C41 -177.2(4) . .
C5 C6 C7 C2 0.2(6) . .
C41 C6 C7 C2 177.5(4) . .
C3 C2 C7 C6 0.5(6) . .
C1 C2 C7 C6 -174.7(4) . .
C5 C4 C8 C9 -65.1(5) . .
C3 C4 C8 C9 110.5(5) . .
C4 C8 C9 C10 87.1(5) . .
C4 C8 C9 C14 -89.2(5) . .
C14 C9 C10 C11 3.1(6) . .
C8 C9 C10 C11 -173.3(4) . .
C9 C10 C11 C12 3.3(7) . .
C9 C10 C11 C37 179.8(4) . .
C10 C11 C12 C13 -4.8(7) . .
C37 C11 C12 C13 178.7(4) . .
C11 C12 C13 C14 -0.3(6) . .
C11 C12 C13 C15 172.6(4) . .
C12 C13 C14 C9 7.3(6) . .
C15 C13 C14 C9 -165.7(4) . .
C12 C13 C14 O16 -170.8(3) . .
C15 C13 C14 O16 16.3(6) . .
C10 C9 C14 C13 -8.6(6) . .
C8 C9 C14 C13 167.8(4) . .
C10 C9 C14 O16 169.5(3) . .
C8 C9 C14 O16 -14.1(6) . .
C14 C13 C15 C16 81.2(5) . .
C12 C13 C15 C16 -91.5(4) . .
C13 C15 C16 C17 -106.6(4) . .
C13 C15 C16 C21 68.7(5) . .
C21 C16 C17 C18 -1.7(6) . .
C15 C16 C17 C18 173.7(4) . .
C21 C16 C17 O15 -178.0(3) . .
C15 C16 C17 O15 -2.6(6) . .
C16 C17 C18 C19 1.9(6) . .
O15 C17 C18 C19 178.2(3) . .
C16 C17 C18 C22 -175.4(4) . .
O15 C17 C18 C22 0.9(6) . .
C17 C18 C19 C20 -1.8(6) . .
C22 C18 C19 C20 175.6(3) . .
C18 C19 C20 C21 1.4(6) . .
C18 C19 C20 C33 -174.6(4) . .
C19 C20 C21 C16 -1.2(6) . .
C33 C20 C21 C16 174.8(4) . .
C17 C16 C21 C20 1.3(6) . .
C15 C16 C21 C20 -174.3(4) . .
C19 C18 C22 C23 -62.2(5) . .
C17 C18 C22 C23 115.1(4) . .
C18 C22 C23 C24 -87.1(4) . .
C18 C22 C23 C28 85.7(5) . .
C28 C23 C24 C25 -8.8(6) . .
C22 C23 C24 C25 164.3(4) . .
C28 C23 C24 O14 168.4(3) . .
C22 C23 C24 O14 -18.5(5) . .
C23 C24 C25 C26 7.7(6) . .
O14 C24 C25 C26 -169.5(3) . .
C23 C24 C25 C1 -168.9(4) . .
O14 C24 C25 C1 13.9(5) . .
C2 C1 C25 C24 86.5(4) . .
C2 C1 C25 C26 -89.9(5) . .
C24 C25 C26 C27 -0.3(6) . .
C1 C25 C26 C27 176.3(4) . .
C25 C26 C27 C28 -5.3(6) . .
C25 C26 C27 C29 175.3(4) . .
C26 C27 C28 C23 4.0(6) . .
C29 C27 C28 C23 -176.5(4) . .
C24 C23 C28 C27 2.8(6) . .
C22 C23 C28 C27 -170.4(4) . .
C26 C27 C29 C32 -0.7(7) . .
C28 C27 C29 C32 179.9(4) . .
C26 C27 C29 C31 123.5(5) . .
C28 C27 C29 C31 -55.9(6) . .
C26 C27 C29 C30 -119.4(5) . .
C28 C27 C29 C30 61.1(5) . .
C21 C20 C33 C36 22.8(7) . .
C19 C20 C33 C36 -161.4(5) . .
C21 C20 C33 C34 -98.6(6) . .
C19 C20 C33 C34 77.2(6) . .
C21 C20 C33 C35 142.7(5) . .
C19 C20 C33 C35 -41.5(6) . .
C12 C11 C37 C38' 18.5(14) . .
C10 C11 C37 C38' -157.8(12) . .
C12 C11 C37 C38 66.7(8) . .
C10 C11 C37 C38 -109.6(7) . .
C12 C11 C37 C40 -169.9(7) . .
C10 C11 C37 C40 13.7(9) . .
C12 C11 C37 C39' -122.9(8) . .
C10 C11 C37 C39' 60.7(9) . .
C12 C11 C37 C39 -51.7(7) . .
C10 C11 C37 C39 131.9(6) . .
C12 C11 C37 C40' 133.6(9) . .
C10 C11 C37 C40' -42.7(10) . .
C7 C6 C41 C42 -109.8(7) . .
C5 C6 C41 C42 67.5(8) . .
C7 C6 C41 C43' 68.5(10) . .
C5 C6 C41 C43' -114.3(10) . .
C7 C6 C41 C44 14.5(8) . .
C5 C6 C41 C44 -168.3(7) . .
C7 C6 C41 C42' -170.4(9) . .
C5 C6 C41 C42' 6.8(10) . .
C7 C6 C41 C43 131.0(6) . .
C5 C6 C41 C43 -51.7(7) . .
C7 C6 C41 C44' -48.7(10) . .
C5 C6 C41 C44' 128.5(9) . .
O14 C45 C46 O20 1.7(5) . .
O14 C45 C46 O19 -176.6(3) . .
O15 C47 C48 O22 -8.2(5) . .
O15 C47 C48 O21 170.5(3) . .
O18 C49 C50 O13 -34.7(6) . .
O17 C49 C50 O13 147.3(4) . .
O23 C51 C52 O16 4.4(6) . .
O24 C51 C52 O16 -174.1(4) . .
C79 C53 C54 C55 -85.8(5) . .
C79 C53 C54 C59 86.9(5) . .
C59 C54 C55 C56 -2.0(6) . .
C53 C54 C55 C56 171.0(4) . .
C54 C55 C56 C57 -2.8(6) . .
C54 C55 C56 C93 178.2(4) . .
C55 C56 C57 C58 2.7(6) . .
C93 C56 C57 C58 -178.3(4) . .
C56 C57 C58 C59 2.2(6) . .
C56 C57 C58 C60 -171.2(4) . .
C57 C58 C59 C54 -7.3(5) . .
C60 C58 C59 C54 166.0(4) . .
C57 C58 C59 O4 175.6(3) . .
C60 C58 C59 O4 -11.0(5) . .
C55 C54 C59 C58 7.3(6) . .
C53 C54 C59 C58 -165.7(3) . .
C55 C54 C59 O4 -175.6(3) . .
C53 C54 C59 O4 11.4(5) . .
C59 C58 C60 C61 -85.8(5) . .
C57 C58 C60 C61 87.2(4) . .
C58 C60 C61 C62 -66.8(5) . .
C58 C60 C61 C66 107.9(5) . .
C66 C61 C62 C63 0.2(6) . .
C60 C61 C62 C63 175.1(4) . .
C61 C62 C63 C64 0.4(7) . .
C61 C62 C63 C81 -174.4(4) . .
C62 C63 C64 C65 -1.1(7) . .
C81 C63 C64 C65 173.8(4) . .
C63 C64 C65 C66 1.1(7) . .
C63 C64 C65 C67 -174.2(4) . .
C62 C61 C66 O1 175.6(3) . .
C60 C61 C66 O1 0.8(6) . .
C62 C61 C66 C65 -0.1(6) . .
C60 C61 C66 C65 -174.9(4) . .
C64 C65 C66 O1 -176.1(4) . .
C67 C65 C66 O1 -1.1(6) . .
C64 C65 C66 C61 -0.5(6) . .
C67 C65 C66 C61 174.6(4) . .
C64 C65 C67 C68 65.6(5) . .
C66 C65 C67 C68 -109.4(4) . .
C65 C67 C68 C69 86.7(5) . .
C65 C67 C68 C73 -86.5(5) . .
C73 C68 C69 C70 7.9(6) . .
C67 C68 C69 C70 -165.5(4) . .
C73 C68 C69 O2 -172.2(4) . .
C67 C68 C69 O2 14.4(6) . .
C68 C69 C70 C71 -7.6(7) . .
O2 C69 C70 C71 172.5(4) . .
C68 C69 C70 C74 166.6(4) . .
O2 C69 C70 C74 -13.3(6) . .
C69 C70 C71 C72 1.6(7) . .
C74 C70 C71 C72 -172.6(4) . .
C70 C71 C72 C73 3.6(8) . .
C70 C71 C72 C85 -178.9(5) . .
C71 C72 C73 C68 -3.2(7) . .
C85 C72 C73 C68 179.3(5) . .
C69 C68 C73 C72 -2.3(7) . .
C67 C68 C73 C72 171.2(4) . .
C69 C70 C74 C75 -88.3(5) . .
C71 C70 C74 C75 85.6(5) . .
C70 C74 C75 C76 -65.8(5) . .
C70 C74 C75 C80 110.7(5) . .
C80 C75 C76 C77 -0.4(7) . .
C74 C75 C76 C77 176.2(4) . .
C75 C76 C77 C78 -0.4(7) . .
C75 C76 C77 C89 -177.2(5) . .
C76 C77 C78 C79 -0.4(7) . .
C89 C77 C78 C79 176.5(4) . .
C77 C78 C79 C80 2.0(7) . .
C77 C78 C79 C53 -174.0(4) . .
C54 C53 C79 C78 66.4(5) . .
C54 C53 C79 C80 -109.3(5) . .
C76 C75 C80 O3 177.9(4) . .
C74 C75 C80 O3 1.3(6) . .
C76 C75 C80 C79 2.2(6) . .
C74 C75 C80 C79 -174.4(4) . .
C78 C79 C80 O3 -178.6(4) . .
C53 C79 C80 O3 -2.9(6) . .
C78 C79 C80 C75 -2.9(6) . .
C53 C79 C80 C75 172.9(4) . .
C62 C63 C81 C84 -32.7(8) . .
C64 C63 C81 C84 152.6(7) . .
C62 C63 C81 C83' 159.7(10) . .
C64 C63 C81 C83' -15.0(11) . .
C62 C63 C81 C84' -71.5(9) . .
C64 C63 C81 C84' 113.9(8) . .
C62 C63 C81 C82 86.1(7) . .
C64 C63 C81 C82 -88.6(7) . .
C62 C63 C81 C83 -153.3(7) . .
C64 C63 C81 C83 32.0(9) . .
C62 C63 C81 C82' 42.0(9) . .
C64 C63 C81 C82' -132.7(8) . .
C73 C72 C85 C87' -174.4(13) . .
C71 C72 C85 C87' 8.2(14) . .
C73 C72 C85 C86' 51.4(13) . .
C71 C72 C85 C86' -126.0(11) . .
C73 C72 C85 C88 -133.9(10) . .
C71 C72 C85 C88 48.7(11) . .
C73 C72 C85 C86 -7.9(10) . .
C71 C72 C85 C86 174.7(8) . .
C73 C72 C85 C87 109.5(8) . .
C71 C72 C85 C87 -67.9(8) . .
C73 C72 C85 C88' -60.0(9) . .
C71 C72 C85 C88' 122.6(8) . .
C76 C77 C89 C91' 2.5(15) . .
C78 C77 C89 C91' -174.2(14) . .
C76 C77 C89 C90 82.4(8) . .
C78 C77 C89 C90 -94.3(7) . .
C76 C77 C89 C91 -34.6(10) . .
C78 C77 C89 C91 148.7(9) . .
C76 C77 C89 C92 -157.0(8) . .
C78 C77 C89 C92 26.3(9) . .
C76 C77 C89 C92' -130.9(9) . .
C78 C77 C89 C92' 52.4(10) . .
C76 C77 C89 C90' 116.9(8) . .
C78 C77 C89 C90' -59.8(9) . .
C57 C56 C93 C95 -174.2(4) . .
C55 C56 C93 C95 4.7(6) . .
C57 C56 C93 C94 65.6(5) . .
C55 C56 C93 C94 -115.4(5) . .
C57 C56 C93 C96 -53.7(6) . .
C55 C56 C93 C96 125.2(5) . .
O4 C97 C98 O12 -163.3(3) . .
O4 C97 C98 O11 16.8(5) . .
O4 C97 C98 Na2 -3.9(3) . .
O11 Na2 C98 O12 -72.2(7) . .
O2 Na2 C98 O12 -39.7(8) . .
O4 Na2 C98 O12 140.0(7) . .
O8 Na2 C98 O12 -44.3(6) . .
O1 Na2 C98 O12 62.0(6) . .
O3 Na2 C98 O12 -140.2(6) . .
Cu1 Na2 C98 O12 -58.7(6) . .
O2 Na2 C98 O11 32.5(5) . .
O4 Na2 C98 O11 -147.8(4) . .
O8 Na2 C98 O11 28.0(3) . .
O1 Na2 C98 O11 134.2(3) . .
O3 Na2 C98 O11 -67.9(3) . .
Cu1 Na2 C98 O11 13.5(3) . .
O11 Na2 C98 C97 150.7(4) . .
O2 Na2 C98 C97 -176.8(3) . .
O4 Na2 C98 C97 2.9(2) . .
O8 Na2 C98 C97 178.7(2) . .
O1 Na2 C98 C97 -75.1(2) . .
O3 Na2 C98 C97 82.8(2) . .
Cu1 Na2 C98 C97 164.2(3) . .
O7 C99 C100 O2 -162.3(4) . .
O8 C99 C100 O2 18.3(5) . .
O10 C101 C102 O3 -74.1(13) . .
O9 C101 C102 O3 118.1(5) . .
O10' C101 C102 O3 -40(2) . .
O1 C103 C104 O6 -161.7(5) . .
O1 C103 C104 O5 22.7(7) . .
C61 C66 O1 C103 103.6(4) . .
C65 C66 O1 C103 -80.7(5) . .
C61 C66 O1 Na2 -91.6(4) . .
C65 C66 O1 Na2 84.2(4) . .
C104 C103 O1 C66 -134.3(4) . .
C104 C103 O1 Na2 62.6(5) . .
O11 Na2 O1 C66 146.5(3) . .
O2 Na2 O1 C66 -72.9(3) . .
O4 Na2 O1 C66 79.6(3) . .
O8 Na2 O1 C66 -141.6(3) . .
O3 Na2 O1 C66 11.4(4) . .
C98 Na2 O1 C66 130.2(3) . .
Cu1 Na2 O1 C66 -177.1(2) . .
O11 Na2 O1 C103 -50.2(3) . .
O2 Na2 O1 C103 90.3(3) . .
O4 Na2 O1 C103 -117.1(3) . .
O8 Na2 O1 C103 21.6(3) . .
O3 Na2 O1 C103 174.7(3) . .
C98 Na2 O1 C103 -66.6(3) . .
Cu1 Na2 O1 C103 -13.9(3) . .
C68 C69 O2 C100 93.1(4) . .
C70 C69 O2 C100 -87.0(5) . .
C68 C69 O2 Na2 -90.5(4) . .
C70 C69 O2 Na2 89.4(4) . .
C99 C100 O2 C69 167.4(4) . .
C99 C100 O2 Na2 -9.4(5) . .
O11 Na2 O2 C69 -163.5(3) . .
O4 Na2 O2 C69 0.2(5) . .
O8 Na2 O2 C69 -175.4(4) . .
O1 Na2 O2 C69 76.8(3) . .
O3 Na2 O2 C69 -78.1(3) . .
C98 Na2 O2 C69 179.8(3) . .
Cu1 Na2 O2 C69 -164.5(3) . .
O11 Na2 O2 C100 12.6(4) . .
O4 Na2 O2 C100 176.3(3) . .
O8 Na2 O2 C100 0.6(3) . .
O1 Na2 O2 C100 -107.2(3) . .
O3 Na2 O2 C100 98.0(3) . .
C98 Na2 O2 C100 -4.2(5) . .
Cu1 Na2 O2 C100 11.6(3) . .
C75 C80 O3 C102 114.0(4) . .
C79 C80 O3 C102 -70.2(5) . .
C75 C80 O3 Na2 -86.8(4) . .
C79 C80 O3 Na2 89.0(4) . .
C101 C102 O3 C80 -107.1(5) . .
C101 C102 O3 Na2 97.0(5) . .
O11 Na2 O3 C80 -146.2(3) . .
O2 Na2 O3 C80 77.0(3) . .
O4 Na2 O3 C80 -75.5(3) . .
O8 Na2 O3 C80 146.4(3) . .
O1 Na2 O3 C80 -7.7(4) . .
C98 Na2 O3 C80 -126.3(3) . .
Cu1 Na2 O3 C80 179.9(3) . .
O11 Na2 O3 C102 9.8(3) . .
O2 Na2 O3 C102 -127.0(3) . .
O4 Na2 O3 C102 80.5(3) . .
O8 Na2 O3 C102 -57.6(3) . .
O1 Na2 O3 C102 148.3(3) . .
C98 Na2 O3 C102 29.7(3) . .
Cu1 Na2 O3 C102 -24.1(3) . .
C58 C59 O4 C97 -88.9(4) . .
C54 C59 O4 C97 93.9(4) . .
C58 C59 O4 Na2 88.0(4) . .
C54 C59 O4 Na2 -89.1(4) . .
C98 C97 O4 C59 -176.7(3) . .
C98 C97 O4 Na2 5.7(4) . .
O11 Na2 O4 C59 167.8(4) . .
O2 Na2 O4 C59 -0.4(5) . .
O8 Na2 O4 C59 173.5(3) . .
O1 Na2 O4 C59 -78.2(3) . .
O3 Na2 O4 C59 78.4(3) . .
C98 Na2 O4 C59 179.8(4) . .
Cu1 Na2 O4 C59 164.2(3) . .
O11 Na2 O4 C97 -15.3(2) . .
O2 Na2 O4 C97 176.4(3) . .
O8 Na2 O4 C97 -9.7(3) . .
O1 Na2 O4 C97 98.7(3) . .
O3 Na2 O4 C97 -104.7(3) . .
C98 Na2 O4 C97 -3.3(2) . .
Cu1 Na2 O4 C97 -19.0(3) . .
O6 C104 O5 Cu4 -1.3(7) . 1_565
C103 C104 O5 Cu4 173.9(3) . 1_565
O7 C99 O8 Cu1 20.4(6) . .
C100 C99 O8 Cu1 -160.3(3) . .
O7 C99 O8 Na2 161.6(4) . .
C100 C99 O8 Na2 -19.0(5) . .
O21 Cu1 O8 C99 88.7(6) 1_565 .
O11 Cu1 O8 C99 157.2(4) . .
O3W Cu1 O8 C99 -11.6(4) . .
Na2 Cu1 O8 C99 146.2(4) . .
O21 Cu1 O8 Na2 -57.5(5) 1_565 .
O11 Cu1 O8 Na2 10.96(12) . .
O3W Cu1 O8 Na2 -157.85(13) . .
O11 Na2 O8 C99 -160.7(3) . .
O2 Na2 O8 C99 10.5(3) . .
O4 Na2 O8 C99 -166.4(3) . .
O1 Na2 O8 C99 93.6(3) . .
O3 Na2 O8 C99 -75.2(3) . .
C98 Na2 O8 C99 -171.4(3) . .
Cu1 Na2 O8 C99 -150.5(3) . .
O11 Na2 O8 Cu1 -10.18(11) . .
O2 Na2 O8 Cu1 160.98(14) . .
O4 Na2 O8 Cu1 -15.9(2) . .
O1 Na2 O8 Cu1 -115.95(12) . .
O3 Na2 O8 Cu1 75.26(12) . .
C98 Na2 O8 Cu1 -20.95(13) . .
O10 C101 O9 Cu4 1.4(14) . .
O10' C101 O9 Cu4 -31(2) . .
C102 C101 O9 Cu4 167.6(3) . .
O25 Cu4 O9 C101 -10.1(5) . .
O5 Cu4 O9 C101 108.0(3) 1_545 .
O19 Cu4 O9 C101 -94.2(3) . .
O12 C98 O11 Cu1 -6.4(6) . .
C97 C98 O11 Cu1 173.5(3) . .
Na2 C98 O11 Cu1 -153.8(5) . .
O12 C98 O11 Na2 147.4(3) . .
C97 C98 O11 Na2 -32.6(5) . .
O21 Cu1 O11 C98 -49.1(4) 1_565 .
O8 Cu1 O11 C98 144.4(4) . .
O3W Cu1 O11 C98 -149.7(5) . .
Na2 Cu1 O11 C98 156.1(4) . .
O21 Cu1 O11 Na2 154.83(14) 1_565 .
O8 Cu1 O11 Na2 -11.74(13) . .
O3W Cu1 O11 Na2 54.2(6) . .
O2 Na2 O11 C98 -161.7(3) . .
O4 Na2 O11 C98 26.3(3) . .
O8 Na2 O11 C98 -149.6(3) . .
O1 Na2 O11 C98 -49.5(3) . .
O3 Na2 O11 C98 112.9(3) . .
Cu1 Na2 O11 C98 -160.0(4) . .
O2 Na2 O11 Cu1 -1.7(3) . .
O4 Na2 O11 Cu1 -173.68(16) . .
O8 Na2 O11 Cu1 10.39(12) . .
O1 Na2 O11 Cu1 110.43(14) . .
O3 Na2 O11 Cu1 -87.12(14) . .
C98 Na2 O11 Cu1 160.0(4) . .
O11 C98 O12 Cu3 -27.3(6) . 1_565
C97 C98 O12 Cu3 152.7(3) . 1_565
Na2 C98 O12 Cu3 22.3(8) . 1_565
C2 C3 O13 C50 -100.7(4) . .
C4 C3 O13 C50 82.5(5) . .
C2 C3 O13 Na1 94.7(4) . .
C4 C3 O13 Na1 -82.1(4) . .
C49 C50 O13 C3 143.9(4) . .
C49 C50 O13 Na1 -50.6(4) . .
O20 Na1 O13 C3 -136.6(3) . .
O23 Na1 O13 C3 130.0(3) . .
O14 Na1 O13 C3 -76.2(3) . .
O16 Na1 O13 C3 62.8(3) . .
O15 Na1 O13 C3 -3.1(4) . .
O22 Na1 O13 C3 170.3(3) . .
Cu3 Na1 O13 C3 -163.6(3) . .
O20 Na1 O13 C50 59.4(3) . .
O23 Na1 O13 C50 -34.0(3) . .
O14 Na1 O13 C50 119.9(3) . .
O16 Na1 O13 C50 -101.2(3) . .
O15 Na1 O13 C50 -167.1(3) . .
O22 Na1 O13 C50 6.4(5) . .
Cu3 Na1 O13 C50 32.4(3) . .
C23 C24 O14 C45 -92.4(4) . .
C25 C24 O14 C45 84.9(4) . .
C23 C24 O14 Na1 84.9(5) . .
C25 C24 O14 Na1 -97.8(4) . .
C46 C45 O14 C24 166.3(3) . .
C46 C45 O14 Na1 -11.6(4) . .
O20 Na1 O14 C24 -165.4(4) . .
O23 Na1 O14 C24 136.8(3) . .
O16 Na1 O14 C24 9.2(4) . .
O15 Na1 O14 C24 -62.8(4) . .
O13 Na1 O14 C24 78.0(3) . .
O22 Na1 O14 C24 -121.4(3) . .
Cu3 Na1 O14 C24 -153.3(3) . .
O20 Na1 O14 C45 11.7(2) . .
O23 Na1 O14 C45 -46.1(4) . .
O16 Na1 O14 C45 -173.6(2) . .
O15 Na1 O14 C45 114.3(3) . .
O13 Na1 O14 C45 -104.9(3) . .
O22 Na1 O14 C45 55.7(3) . .
Cu3 Na1 O14 C45 23.8(3) . .
C16 C17 O15 C47 -88.9(4) . .
C18 C17 O15 C47 94.6(4) . .
C16 C17 O15 Na1 95.2(3) . .
C18 C17 O15 Na1 -81.2(4) . .
C48 C47 O15 C17 -173.6(3) . .
C48 C47 O15 Na1 2.0(5) . .
O20 Na1 O15 C17 129.8(3) . .
O23 Na1 O15 C17 -128.6(3) . .
O14 Na1 O15 C17 62.8(3) . .
O16 Na1 O15 C17 -74.1(3) . .
O13 Na1 O15 C17 -5.6(3) . .
O22 Na1 O15 C17 177.0(3) . .
Cu3 Na1 O15 C17 159.4(3) . .
O20 Na1 O15 C47 -45.4(3) . .
O23 Na1 O15 C47 56.2(3) . .
O14 Na1 O15 C47 -112.4(3) . .
O16 Na1 O15 C47 110.7(3) . .
O13 Na1 O15 C47 179.2(3) . .
O22 Na1 O15 C47 1.8(3) . .
Cu3 Na1 O15 C47 -15.8(3) . .
C13 C14 O16 C52 85.8(4) . .
C9 C14 O16 C52 -92.3(4) . .
C13 C14 O16 Na1 -95.5(4) . .
C9 C14 O16 Na1 86.4(5) . .
C51 C52 O16 C14 154.5(4) . .
C51 C52 O16 Na1 -24.6(5) . .
O20 Na1 O16 C14 166.9(4) . .
O23 Na1 O16 C14 -154.2(4) . .
O14 Na1 O16 C14 -0.5(5) . .
O15 Na1 O16 C14 76.1(4) . .
O13 Na1 O16 C14 -65.8(4) . .
O22 Na1 O16 C14 133.3(4) . .
Cu3 Na1 O16 C14 158.0(4) . .
O20 Na1 O16 C52 -14.4(5) . .
O23 Na1 O16 C52 24.5(3) . .
O14 Na1 O16 C52 178.2(3) . .
O15 Na1 O16 C52 -105.2(3) . .
O13 Na1 O16 C52 112.9(3) . .
O22 Na1 O16 C52 -47.9(3) . .
Cu3 Na1 O16 C52 -23.3(3) . .
O18 C49 O17 Cu2 28.5(7) . .
C50 C49 O17 Cu2 -153.6(3) . .
O17 Cu2 O17 C49 -106(53) 2_656 .
O2W Cu2 O17 C49 -22.2(4) . .
O2W Cu2 O17 C49 170.8(4) 2_656 .
O1W Cu2 O17 C49 74.3(4) . .
O20 C46 O19 Cu4 -18.0(6) . .
C45 C46 O19 Cu4 160.1(3) . .
O25 Cu4 O19 C46 38.6(3) . .
O9 Cu4 O19 C46 -161.3(4) . .
O5 Cu4 O19 C46 -69.1(5) 1_545 .
O19 C46 O20 Cu3 21.7(6) . .
C45 C46 O20 Cu3 -156.4(3) . .
O19 C46 O20 Na1 -172.0(3) . .
C45 C46 O20 Na1 9.9(5) . .
O25 Cu3 O20 C46 -44.7(3) . .
O24 Cu3 O20 C46 172.3(9) 2_656 .
O22 Cu3 O20 C46 137.8(3) . .
O12 Cu3 O20 C46 46.6(3) 1_545 .
Na1 Cu3 O20 C46 167.8(4) . .
O25 Cu3 O20 Na1 147.56(14) . .
O24 Cu3 O20 Na1 4.5(11) 2_656 .
O22 Cu3 O20 Na1 -29.97(14) . .
O12 Cu3 O20 Na1 -121.19(13) 1_545 .
O23 Na1 O20 C46 142.3(3) . .
O14 Na1 O20 C46 -11.8(3) . .
O16 Na1 O20 C46 177.7(3) . .
O15 Na1 O20 C46 -96.4(3) . .
O13 Na1 O20 C46 54.3(3) . .
O22 Na1 O20 C46 -143.7(3) . .
Cu3 Na1 O20 C46 -168.3(4) . .
O23 Na1 O20 Cu3 -49.39(15) . .
O14 Na1 O20 Cu3 156.45(15) . .
O16 Na1 O20 Cu3 -14.0(4) . .
O15 Na1 O20 Cu3 71.86(14) . .
O13 Na1 O20 Cu3 -137.41(12) . .
O22 Na1 O20 Cu3 24.55(11) . .
O22 C48 O21 Cu1 1.2(7) . 1_545
C47 C48 O21 Cu1 -177.4(3) . 1_545
O21 C48 O22 Cu3 -40.0(6) . .
C47 C48 O22 Cu3 138.5(3) . .
O21 C48 O22 Na1 -168.0(3) . .
C47 C48 O22 Na1 10.5(5) . .
O25 Cu3 O22 C48 -130.9(9) . .
O20 Cu3 O22 C48 -112.8(3) . .
O24 Cu3 O22 C48 71.2(3) 2_656 .
O12 Cu3 O22 C48 -30.2(3) 1_545 .
Na1 Cu3 O22 C48 -137.2(4) . .
O25 Cu3 O22 Na1 6.3(10) . .
O20 Cu3 O22 Na1 24.36(11) . .
O24 Cu3 O22 Na1 -151.59(12) 2_656 .
O12 Cu3 O22 Na1 106.96(10) 1_545 .
O20 Na1 O22 C48 117.9(3) . .
O23 Na1 O22 C48 -140.3(3) . .
O14 Na1 O22 C48 70.6(3) . .
O16 Na1 O22 C48 -76.6(3) . .
O15 Na1 O22 C48 -6.6(3) . .
O13 Na1 O22 C48 178.4(3) . .
Cu3 Na1 O22 C48 140.7(3) . .
O20 Na1 O22 Cu3 -22.79(11) . .
O23 Na1 O22 Cu3 78.99(12) . .
O14 Na1 O22 Cu3 -70.10(13) . .
O16 Na1 O22 Cu3 142.68(11) . .
O15 Na1 O22 Cu3 -147.33(14) . .
O13 Na1 O22 Cu3 37.6(4) . .
O24 C51 O23 Na1 -161.8(3) . .
C52 C51 O23 Na1 19.9(5) . .
O20 Na1 O23 C51 141.4(3) . .
O14 Na1 O23 C51 -167.0(3) . .
O16 Na1 O23 C51 -24.2(3) . .
O15 Na1 O23 C51 35.8(3) . .
O13 Na1 O23 C51 -110.6(3) . .
O22 Na1 O23 C51 82.4(3) . .
Cu3 Na1 O23 C51 117.1(3) . .
O23 C51 O24 Cu3 -7.3(6) . 2_656
C52 C51 O24 Cu3 171.1(3) . 2_656
O9 Cu4 O25 Cu3 -149.7(3) . .
O5 Cu4 O25 Cu3 92.94(15) 1_545 .
O19 Cu4 O25 Cu3 -65.78(14) . .
O20 Cu3 O25 Cu4 69.13(14) . .
O24 Cu3 O25 Cu4 -115.19(15) 2_656 .
O22 Cu3 O25 Cu4 87.0(10) . .
O12 Cu3 O25 Cu4 -13.58(14) 1_545 .
Na1 Cu3 O25 Cu4 92.69(14) . .
