#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121791.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_4121791
loop_
_publ_author_name
'Dalle, Kristian E.'
'Gruene, Tim'
'Dechert, Sebastian'
'Demeshko, Serhiy'
'Meyer, Franc'
_publ_section_title
;
 Weakly Coupled Biologically Relevant Cu(II)2(μ-η(1):η(1)-O2)
 cis-Peroxo Adduct that Binds Side-On to Additional Metal Ions.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7428
_journal_page_last               7434
_journal_paper_doi               10.1021/ja5025047
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety
'C58 H114 N16, (Cu 2)4, (Na)2, (C F3 O3 S)4, (C3 H6 O), (O2)2'
_chemical_formula_sum            'C68 H126 Cu4 F12 N16 Na2 O19 S4'
_chemical_formula_weight         2128.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                72.65(6)
_cell_angle_beta                 80.27(7)
_cell_angle_gamma                85.76(2)
_cell_formula_units_Z            1
_cell_length_a                   10.936(5)
_cell_length_b                   12.80(3)
_cell_length_c                   17.594(10)
_cell_measurement_temperature    100(2)
_cell_volume                     2316(6)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'MxCube (Gabadinho et al., 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics
'Coot (Emsley et al., 2010) & Shelxle (Huebschle et al., 2011)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELX-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Dectris Pilatus 6M'
_diffrn_measurement_method       ω
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82657
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            149954
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        29.105
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         1.427
_diffrn_source                   'BL14.1 at BESSY'
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         7792
_refine_ls_number_restraints     1932
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1860P)²+7.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7151
_reflns_number_total             7792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5025047_si_003.cif
_cod_data_source_block           peroxo-08
_cod_depositor_comments
'Adding full bibliography for 4121791--4121792.cif.'
_cod_database_code               4121791
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2013-5
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na0 Na 0.8768(3) 0.5927(2) 0.60484(15) 0.0555(7) Uani 1 1 d D U . . .
C0_1 C 0.7736(5) 0.6539(5) 1.0011(3) 0.0443(12) Uani 1 1 d . U . . .
H0_1 H 0.7565 0.6611 1.0541 0.053 Uiso 1 1 calc R U . . .
CuA_1 Cu 0.83386(6) 0.78269(5) 0.75929(4) 0.0366(3) Uani 1 1 d . U . . .
N1A_1 N 0.8016(5) 0.6924(4) 0.8681(3) 0.0396(10) Uani 1 1 d . U . . .
C1A_1 C 0.7773(5) 0.7360(5) 0.9291(3) 0.0386(11) Uani 1 1 d . U . . .
C2A_1 C 0.7525(6) 0.8587(5) 0.9050(4) 0.0489(13) Uani 1 1 d . U . . .
H2AA_1 H 0.6620 0.8746 0.9091 0.059 Uiso 1 1 calc R U . . .
H2AB_1 H 0.7858 0.8914 0.9414 0.059 Uiso 1 1 calc R U . . .
N2A_1 N 0.8142(5) 0.9066(4) 0.8202(3) 0.0419(10) Uani 1 1 d . U . . .
C3A_1 C 0.9449(6) 0.9321(5) 0.8173(4) 0.0467(13) Uani 1 1 d . U . . .
H3AA_1 H 0.9849 0.8695 0.8537 0.056 Uiso 1 1 calc R U . . .
H3AB_1 H 0.9473 0.9967 0.8369 0.056 Uiso 1 1 calc R U . . .
N3A_1 N 1.0026(4) 0.8695(4) 0.6943(3) 0.0386(10) Uani 1 1 d . U . . .
C4A_1 C 1.0176(6) 0.9554(5) 0.7327(3) 0.0432(12) Uani 1 1 d . U . . .
H4AA_1 H 0.9892 1.0269 0.6991 0.052 Uiso 1 1 calc R U . . .
H4AB_1 H 1.1066 0.9607 0.7350 0.052 Uiso 1 1 calc R U . . .
N4A_1 N 0.7388(4) 0.9062(4) 0.6745(3) 0.0401(10) Uani 1 1 d . U . . .
C5A_1 C 0.9649(5) 0.9134(5) 0.6135(3) 0.0423(12) Uani 1 1 d . U . . .
H5AA_1 H 0.9633 0.8522 0.5901 0.051 Uiso 1 1 calc R U . . .
H5AB_1 H 1.0283 0.9650 0.5782 0.051 Uiso 1 1 calc R U . . .
C6A_1 C 0.8385(6) 0.9723(5) 0.6137(4) 0.0472(13) Uani 1 1 d . U . . .
H6AA_1 H 0.8450 1.0426 0.6253 0.057 Uiso 1 1 calc R U . . .
H6AB_1 H 0.8147 0.9892 0.5594 0.057 Uiso 1 1 calc R U . . .
C7A_1 C 0.6649(6) 0.9708(5) 0.7242(4) 0.0477(13) Uani 1 1 d . U . . .
H7AA_1 H 0.5945 0.9271 0.7589 0.057 Uiso 1 1 calc R U . . .
H7AB_1 H 0.6306 1.0378 0.6885 0.057 Uiso 1 1 calc R U . . .
C8A_1 C 0.7439(6) 1.0025(5) 0.7764(4) 0.0519(14) Uani 1 1 d . U . . .
H8AA_1 H 0.8026 1.0593 0.7421 0.062 Uiso 1 1 calc R U . . .
H8AB_1 H 0.6899 1.0340 0.8157 0.062 Uiso 1 1 calc R U . . .
C41A_1 C 0.6591(5) 0.8554(5) 0.6347(4) 0.0440(13) Uani 1 1 d . U . . .
H41A_1 H 0.7164 0.8217 0.5974 0.053 Uiso 1 1 calc R U . . .
C42A_1 C 0.5755(6) 0.9383(6) 0.5832(4) 0.0570(17) Uani 1 1 d . U . . .
H42A_1 H 0.6252 0.9993 0.5470 0.086 Uiso 1 1 calc R U . . .
H42B_1 H 0.5105 0.9661 0.6184 0.086 Uiso 1 1 calc R U . . .
H42C_1 H 0.5372 0.9025 0.5514 0.086 Uiso 1 1 calc R U . . .
C33A_1 C 1.2295(6) 0.8475(6) 0.6387(4) 0.0537(16) Uani 1 1 d . U . . .
H33A_1 H 1.2962 0.7922 0.6374 0.081 Uiso 1 1 calc R U . . .
H33B_1 H 1.2552 0.9026 0.6609 0.081 Uiso 1 1 calc R U . . .
H33C_1 H 1.2122 0.8828 0.5838 0.081 Uiso 1 1 calc R U . . .
C32A_1 C 1.1411(6) 0.7346(6) 0.7759(4) 0.0492(14) Uani 1 1 d . U . . .
H32A_1 H 1.2072 0.6793 0.7731 0.074 Uiso 1 1 calc R U . . .
H32B_1 H 1.0663 0.6991 0.8099 0.074 Uiso 1 1 calc R U . . .
H32C_1 H 1.1681 0.7882 0.7991 0.074 Uiso 1 1 calc R U . . .
C31A_1 C 1.1126(5) 0.7926(5) 0.6915(3) 0.0429(12) Uani 1 1 d . U . . .
H31A_1 H 1.0904 0.7354 0.6684 0.051 Uiso 1 1 calc R U . . .
C43A_1 C 0.5819(6) 0.7635(5) 0.6945(4) 0.0504(15) Uani 1 1 d . U . . .
H43A_1 H 0.5213 0.7937 0.7307 0.076 Uiso 1 1 calc R U . . .
H43B_1 H 0.6364 0.7097 0.7261 0.076 Uiso 1 1 calc R U . . .
H43C_1 H 0.5381 0.7277 0.6652 0.076 Uiso 1 1 calc R U . . .
CuB_1 Cu 0.81116(6) 0.47310(6) 0.84630(4) 0.0396(3) Uani 1 1 d . U . . .
N1B_1 N 0.8173(5) 0.5846(4) 0.8976(3) 0.0403(10) Uani 1 1 d . U . . .
C1B_1 C 0.8002(5) 0.5601(5) 0.9790(3) 0.0418(12) Uani 1 1 d . U . . .
N2B_1 N 0.7884(5) 0.3739(4) 0.9699(3) 0.0512(11) Uani 1 1 d . U . . .
C2B_1 C 0.8194(7) 0.4409(6) 1.0207(4) 0.0538(14) Uani 1 1 d . U . . .
H2BA_1 H 0.7657 0.4204 1.0739 0.065 Uiso 1 1 calc R U . . .
H2BB_1 H 0.9069 0.4263 1.0295 0.065 Uiso 1 1 calc R U . . .
N3B_1 N 0.9276(5) 0.3361(4) 0.8289(3) 0.0516(11) Uani 1 1 d . U . . .
C31B_1 C 1.0295(6) 0.3711(6) 0.7590(5) 0.0572(15) Uani 1 1 d . U . . .
H31B_1 H 0.9903 0.3914 0.7090 0.069 Uiso 1 1 calc R U . . .
C32B_1 C 1.1269(8) 0.2785(8) 0.7525(7) 0.089(3) Uani 1 1 d . U . . .
H32D_1 H 1.1899 0.3055 0.7051 0.134 Uiso 1 1 calc R U . . .
H32E_1 H 1.0857 0.2160 0.7473 0.134 Uiso 1 1 calc R U . . .
H32F_1 H 1.1665 0.2554 0.8010 0.134 Uiso 1 1 calc R U . . .
C33B_1 C 1.0927(6) 0.4705(6) 0.7597(5) 0.0607(17) Uani 1 1 d . U . . .
H33D_1 H 1.1573 0.4914 0.7125 0.091 Uiso 1 1 calc R U . . .
H33E_1 H 1.1303 0.4543 0.8089 0.091 Uiso 1 1 calc R U . . .
H33F_1 H 1.0317 0.5309 0.7584 0.091 Uiso 1 1 calc R U . . .
C3B_1 C 0.8702(8) 0.2727(6) 0.9774(5) 0.0654(17) Uani 1 1 d . U . . .
H3BA_1 H 0.9057 0.2552 1.0281 0.078 Uiso 1 1 calc R U . . .
H3BB_1 H 0.8199 0.2102 0.9799 0.078 Uiso 1 1 calc R U . . .
N4B_1 N 0.6589(5) 0.3773(4) 0.8393(3) 0.0476(11) Uani 1 1 d . U . . .
C41B_1 C 0.5616(6) 0.4508(6) 0.7991(4) 0.0530(14) Uani 1 1 d . U . . .
H41B_1 H 0.6042 0.4999 0.7473 0.064 Uiso 1 1 calc R U . . .
C42B_1 C 0.5002(6) 0.5239(6) 0.8498(4) 0.0578(16) Uani 1 1 d . U . . .
H42D_1 H 0.5639 0.5646 0.8613 0.087 Uiso 1 1 calc R U . . .
H42E_1 H 0.4553 0.4786 0.9006 0.087 Uiso 1 1 calc R U . . .
H42F_1 H 0.4419 0.5756 0.8201 0.087 Uiso 1 1 calc R U . . .
C43B_1 C 0.4632(7) 0.3888(8) 0.7779(5) 0.070(2) Uani 1 1 d . U . . .
H43D_1 H 0.4038 0.4414 0.7501 0.106 Uiso 1 1 calc R U . . .
H43E_1 H 0.4193 0.3398 0.8275 0.106 Uiso 1 1 calc R U . . .
H43F_1 H 0.5038 0.3458 0.7427 0.106 Uiso 1 1 calc R U . . .
C4B_1 C 0.9736(7) 0.2887(6) 0.9072(5) 0.0618(16) Uani 1 1 d . U . . .
H4BA_1 H 1.0353 0.3379 0.9125 0.074 Uiso 1 1 calc R U . . .
H4BB_1 H 1.0157 0.2172 0.9081 0.074 Uiso 1 1 calc R U . . .
C5B_1 C 0.8438(7) 0.2570(6) 0.8150(5) 0.0597(16) Uani 1 1 d . U . . .
H5BA_1 H 0.8885 0.2239 0.7736 0.072 Uiso 1 1 calc R U . . .
H5BB_1 H 0.8228 0.1972 0.8656 0.072 Uiso 1 1 calc R U . . .
C6B_1 C 0.7255(6) 0.3130(6) 0.7877(5) 0.0552(15) Uani 1 1 d . U . . .
H6BA_1 H 0.7459 0.3622 0.7321 0.066 Uiso 1 1 calc R U . . .
H6BB_1 H 0.6695 0.2567 0.7859 0.066 Uiso 1 1 calc R U . . .
C7B_1 C 0.6139(7) 0.3078(6) 0.9226(4) 0.0565(15) Uani 1 1 d . U . . .
H7BA_1 H 0.6472 0.2321 0.9291 0.068 Uiso 1 1 calc R U . . .
H7BB_1 H 0.5222 0.3055 0.9309 0.068 Uiso 1 1 calc R U . . .
C8B_1 C 0.6539(7) 0.3516(6) 0.9863(4) 0.0571(15) Uani 1 1 d . U . . .
H8BA_1 H 0.6062 0.4200 0.9877 0.068 Uiso 1 1 calc R U . . .
H8BB_1 H 0.6342 0.2975 1.0399 0.068 Uiso 1 1 calc R U . . .
S_3a S 0.8927(2) 0.3236(2) 0.56146(14) 0.0519(7) Uani 0.801(7) 1 d D U P A 1
O1_3a O 0.8959(6) 0.2272(3) 0.6285(2) 0.0628(17) Uani 0.801(7) 1 d D U P A 1
O2_3a O 0.9008(8) 0.4241(3) 0.5797(4) 0.0694(19) Uani 0.801(7) 1 d D U P A 1
O3_3a O 0.9667(7) 0.3163(6) 0.4881(3) 0.074(2) Uani 0.801(7) 1 d D U P A 1
C_3a C 0.7364(3) 0.3257(5) 0.5410(3) 0.080(2) Uani 0.801(7) 1 d D U P A 1
F1_3a F 0.6545(6) 0.3377(7) 0.6025(4) 0.124(3) Uani 0.801(7) 1 d D U P A 1
F2_3a F 0.7163(8) 0.4072(5) 0.4772(4) 0.121(3) Uani 0.801(7) 1 d D U P A 1
F3_3a F 0.7115(6) 0.2339(5) 0.5275(4) 0.097(2) Uani 0.801(7) 1 d D U P A 1
S_3b S 0.8472(16) 0.3436(13) 0.5444(10) 0.108(4) Uani 0.199(7) 1 d D U P A 2
O1_3b O 0.801(3) 0.2436(15) 0.6017(14) 0.113(7) Uani 0.199(7) 1 d D U P A 2
O2_3b O 0.875(3) 0.4244(18) 0.5795(19) 0.092(6) Uani 0.199(7) 1 d D U P A 2
O3_3b O 0.938(2) 0.329(3) 0.4794(14) 0.101(7) Uani 0.199(7) 1 d D U P A 2
C_3b C 0.7164(16) 0.4042(14) 0.4956(11) 0.118(6) Uani 0.199(7) 1 d D U P A 2
F1_3b F 0.627(2) 0.435(2) 0.5456(15) 0.127(8) Uani 0.199(7) 1 d D U P A 2
F2_3b F 0.750(2) 0.4921(18) 0.4351(13) 0.127(8) Uani 0.199(7) 1 d D U P A 2
F3_3b F 0.668(2) 0.336(2) 0.4659(16) 0.131(8) Uani 0.199(7) 1 d D U P A 2
S_4a S 1.3201(3) 0.9768(2) 0.83816(15) 0.0586(9) Uani 0.637(5) 1 d D U P B 1
O1_4a O 1.3479(7) 1.0556(5) 0.7608(3) 0.074(2) Uani 0.637(5) 1 d D U P B 1
O2_4a O 1.1910(3) 0.9630(7) 0.8688(4) 0.084(3) Uani 0.637(5) 1 d D U P B 1
O3_4a O 1.3934(7) 0.8781(4) 0.8489(4) 0.075(2) Uani 0.637(5) 1 d D U P B 1
C_4a C 1.3695(4) 1.0410(4) 0.9060(3) 0.0413(18) Uani 0.637(5) 1 d D U P B 1
F1_4a F 1.3553(7) 0.9759(5) 0.9807(3) 0.082(2) Uani 0.637(5) 1 d D U P B 1
F2_4a F 1.4883(4) 1.0652(7) 0.8843(5) 0.091(3) Uani 0.637(5) 1 d D U P B 1
F3_4a F 1.3075(7) 1.1335(5) 0.9070(4) 0.074(2) Uani 0.637(5) 1 d D U P B 1
S_4b S 1.3052(5) 0.9737(4) 0.8976(3) 0.0660(17) Uani 0.363(5) 1 d D U P B 2
O1_4b O 1.2227(11) 0.9976(12) 0.8390(6) 0.093(5) Uani 0.363(5) 1 d D U P B 2
O2_4b O 1.2458(11) 0.9611(9) 0.9784(4) 0.070(4) Uani 0.363(5) 1 d D U P B 2
O3_4b O 1.4022(10) 0.8957(8) 0.8881(8) 0.083(4) Uani 0.363(5) 1 d D U P B 2
C_4b C 1.3855(7) 1.0998(5) 0.8743(5) 0.065(3) Uani 0.363(5) 1 d D U P B 2
F1_4b F 1.4716(10) 1.0922(10) 0.9202(7) 0.085(4) Uani 0.363(5) 1 d D U P B 2
F2_4b F 1.4402(10) 1.1298(8) 0.7985(5) 0.075(3) Uani 0.363(5) 1 d D U P B 2
F3_4b F 1.3070(10) 1.1795(8) 0.8854(8) 0.076(4) Uani 0.363(5) 1 d D U P B 2
O_5 O 0.7288(6) 0.6708(5) 0.5214(4) 0.0835(16) Uani 1 1 d D U . . .
C_5 C 0.7028(8) 0.7382(7) 0.4611(5) 0.077(2) Uani 1 1 d D U . . .
C1_5 C 0.7778(10) 0.8367(8) 0.4230(6) 0.090(3) Uani 1 1 d D U . . .
H1A_5 H 0.8556 0.8171 0.3930 0.134 Uiso 1 1 calc R U . . .
H1B_5 H 0.7964 0.8670 0.4647 0.134 Uiso 1 1 calc R U . . .
H1C_5 H 0.7314 0.8915 0.3860 0.134 Uiso 1 1 calc R U . . .
C2_5 C 0.5944(10) 0.7338(12) 0.4248(7) 0.118(4) Uani 1 1 d D U . . .
H2A_5 H 0.5216 0.7625 0.4538 0.178 Uiso 1 1 calc R U . . .
H2B_5 H 0.5807 0.6578 0.4278 0.178 Uiso 1 1 calc R U . . .
H2C_5 H 0.6077 0.7783 0.3682 0.178 Uiso 1 1 calc R U . . .
OB_2 O 0.8044(4) 0.5666(3) 0.7394(2) 0.0470(9) Uani 1 1 d . U . . .
OA_2 O 0.8747(4) 0.6683(3) 0.7086(2) 0.0469(9) Uani 1 1 d . U . . .
O_6 O 1.0398(12) 1.0040(12) 1.0127(9) 0.088(4) Uani 0.5 1 d . . P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0089 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0152 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0240 0.0143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0493 0.0346 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1577 0.1682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2429 1.6560 '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'
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
O3_3a Na0 OB_2 137.3(3) 2_766 .
O3_3a Na0 OA_2 101.9(3) 2_766 .
OB_2 Na0 OA_2 37.32(16) . .
O3_3a Na0 O2_3a 99.8(2) 2_766 .
OB_2 Na0 O2_3a 108.9(2) . .
OA_2 Na0 O2_3a 140.2(2) . .
OB_2 Na0 O2_3b 107.6(9) . .
OA_2 Na0 O2_3b 141.6(8) . .
O3_3a Na0 O_5 92.1(3) 2_766 .
OB_2 Na0 O_5 113.6(2) . .
OA_2 Na0 O_5 113.7(2) . .
O2_3a Na0 O_5 98.3(3) . .
O2_3b Na0 O_5 93.0(7) . .
OB_2 Na0 O3_3b 132.3(8) . 2_766
OA_2 Na0 O3_3b 99.3(8) . 2_766
O2_3b Na0 O3_3b 102.2(6) . 2_766
O_5 Na0 O3_3b 100.9(7) . 2_766
C1B_1 C0_1 C1A_1 104.4(5) . .
N1A_1 CuA_1 OA_2 97.9(2) . .
N1A_1 CuA_1 N2A_1 80.5(2) . .
OA_2 CuA_1 N2A_1 171.91(19) . .
N1A_1 CuA_1 N4A_1 138.7(2) . .
OA_2 CuA_1 N4A_1 104.1(2) . .
N2A_1 CuA_1 N4A_1 81.9(2) . .
N1A_1 CuA_1 N3A_1 128.9(2) . .
OA_2 CuA_1 N3A_1 91.4(2) . .
N2A_1 CuA_1 N3A_1 83.5(2) . .
N4A_1 CuA_1 N3A_1 85.45(19) . .
N1B_1 N1A_1 C1A_1 108.8(5) . .
N1B_1 N1A_1 CuA_1 129.3(4) . .
C1A_1 N1A_1 CuA_1 121.0(4) . .
N1A_1 C1A_1 C0_1 109.5(5) . .
N1A_1 C1A_1 C2A_1 115.0(5) . .
C0_1 C1A_1 C2A_1 135.3(5) . .
N2A_1 C2A_1 C1A_1 108.6(5) . .
C8A_1 N2A_1 C3A_1 112.0(5) . .
C8A_1 N2A_1 C2A_1 112.0(5) . .
C3A_1 N2A_1 C2A_1 111.2(5) . .
C8A_1 N2A_1 CuA_1 110.2(4) . .
C3A_1 N2A_1 CuA_1 102.0(4) . .
C2A_1 N2A_1 CuA_1 108.9(4) . .
N2A_1 C3A_1 C4A_1 112.0(5) . .
C5A_1 N3A_1 C4A_1 113.5(5) . .
C5A_1 N3A_1 C31A_1 110.5(5) . .
C4A_1 N3A_1 C31A_1 114.1(4) . .
C5A_1 N3A_1 CuA_1 99.0(3) . .
C4A_1 N3A_1 CuA_1 106.9(3) . .
C31A_1 N3A_1 CuA_1 111.8(4) . .
N3A_1 C4A_1 C3A_1 112.4(5) . .
C7A_1 N4A_1 C41A_1 112.2(5) . .
C7A_1 N4A_1 C6A_1 112.2(5) . .
C41A_1 N4A_1 C6A_1 110.8(5) . .
C7A_1 N4A_1 CuA_1 104.1(4) . .
C41A_1 N4A_1 CuA_1 111.2(4) . .
C6A_1 N4A_1 CuA_1 106.0(3) . .
N3A_1 C5A_1 C6A_1 114.1(5) . .
N4A_1 C6A_1 C5A_1 112.9(5) . .
N4A_1 C7A_1 C8A_1 111.0(5) . .
N2A_1 C8A_1 C7A_1 111.0(5) . .
N4A_1 C41A_1 C43A_1 112.5(5) . .
N4A_1 C41A_1 C42A_1 113.5(5) . .
C43A_1 C41A_1 C42A_1 110.0(5) . .
N3A_1 C31A_1 C32A_1 111.0(5) . .
N3A_1 C31A_1 C33A_1 113.8(5) . .
C32A_1 C31A_1 C33A_1 109.3(5) . .
N1B_1 CuB_1 OB_2 98.0(2) . .
N1B_1 CuB_1 N2B_1 80.6(2) . .
OB_2 CuB_1 N2B_1 171.1(2) . .
N1B_1 CuB_1 N3B_1 136.2(2) . .
OB_2 CuB_1 N3B_1 104.4(2) . .
N2B_1 CuB_1 N3B_1 82.4(2) . .
N1B_1 CuB_1 N4B_1 132.0(2) . .
OB_2 CuB_1 N4B_1 91.1(2) . .
N2B_1 CuB_1 N4B_1 83.5(2) . .
N3B_1 CuB_1 N4B_1 85.1(2) . .
N1A_1 N1B_1 C1B_1 107.6(5) . .
N1A_1 N1B_1 CuB_1 128.8(4) . .
C1B_1 N1B_1 CuB_1 120.7(4) . .
N1B_1 C1B_1 C0_1 109.5(5) . .
N1B_1 C1B_1 C2B_1 113.6(6) . .
C0_1 C1B_1 C2B_1 136.8(5) . .
C8B_1 N2B_1 C2B_1 110.9(6) . .
C8B_1 N2B_1 C3B_1 113.7(6) . .
C2B_1 N2B_1 C3B_1 111.6(5) . .
C8B_1 N2B_1 CuB_1 101.8(4) . .
C2B_1 N2B_1 CuB_1 108.6(4) . .
C3B_1 N2B_1 CuB_1 109.6(4) . .
C1B_1 C2B_1 N2B_1 109.5(5) . .
C4B_1 N3B_1 C31B_1 113.3(6) . .
C4B_1 N3B_1 C5B_1 110.5(6) . .
C31B_1 N3B_1 C5B_1 110.8(6) . .
C4B_1 N3B_1 CuB_1 103.9(4) . .
C31B_1 N3B_1 CuB_1 111.6(4) . .
C5B_1 N3B_1 CuB_1 106.4(4) . .
N3B_1 C31B_1 C33B_1 112.1(6) . .
N3B_1 C31B_1 C32B_1 113.1(7) . .
C33B_1 C31B_1 C32B_1 110.0(6) . .
C4B_1 C3B_1 N2B_1 111.1(6) . .
C6B_1 N4B_1 C7B_1 112.5(6) . .
C6B_1 N4B_1 C41B_1 111.2(5) . .
C7B_1 N4B_1 C41B_1 114.4(5) . .
C6B_1 N4B_1 CuB_1 99.8(4) . .
C7B_1 N4B_1 CuB_1 107.5(4) . .
C41B_1 N4B_1 CuB_1 110.4(4) . .
N4B_1 C41B_1 C42B_1 111.0(6) . .
N4B_1 C41B_1 C43B_1 113.3(6) . .
C42B_1 C41B_1 C43B_1 110.5(6) . .
N3B_1 C4B_1 C3B_1 111.9(6) . .
C6B_1 C5B_1 N3B_1 111.8(6) . .
N4B_1 C6B_1 C5B_1 114.2(6) . .
N4B_1 C7B_1 C8B_1 111.6(5) . .
N2B_1 C8B_1 C7B_1 112.2(6) . .
O2_3a S_3a O3_3a 115.2(3) . .
O2_3a S_3a O1_3a 114.8(3) . .
O3_3a S_3a O1_3a 114.7(3) . .
O2_3a S_3a C_3a 104.1(4) . .
O3_3a S_3a C_3a 103.1(4) . .
O1_3a S_3a C_3a 102.6(3) . .
S_3a O2_3a Na0 169.5(5) . .
S_3a O3_3a Na0 138.8(5) . 2_766
F1_3a C_3a F3_3a 107.4(3) . .
F1_3a C_3a F2_3a 107.1(3) . .
F3_3a C_3a F2_3a 107.3(3) . .
F1_3a C_3a S_3a 111.2(4) . .
F3_3a C_3a S_3a 111.6(4) . .
F2_3a C_3a S_3a 112.0(4) . .
O3_3b S_3b O2_3b 115.1(3) . .
O3_3b S_3b O1_3b 114.5(4) . .
O2_3b S_3b O1_3b 114.4(4) . .
O3_3b S_3b C_3b 103.2(7) . .
O2_3b S_3b C_3b 103.0(7) . .
O1_3b S_3b C_3b 104.5(7) . .
S_3b O2_3b Na0 159.7(13) . .
S_3b O3_3b Na0 141(2) . 2_766
F1_3b C_3b F3_3b 107.4(3) . .
F1_3b C_3b F2_3b 107.3(4) . .
F3_3b C_3b F2_3b 107.4(4) . .
F1_3b C_3b S_3b 111.7(8) . .
F3_3b C_3b S_3b 112.3(8) . .
F2_3b C_3b S_3b 110.5(8) . .
O3_4a S_4a O2_4a 115.4(3) . .
O3_4a S_4a O1_4a 114.9(3) . .
O2_4a S_4a O1_4a 115.0(3) . .
O3_4a S_4a C_4a 103.6(4) . .
O2_4a S_4a C_4a 101.7(4) . .
O1_4a S_4a C_4a 103.7(4) . .
F1_4a C_4a F2_4a 107.7(3) . .
F1_4a C_4a F3_4a 107.4(3) . .
F2_4a C_4a F3_4a 106.9(3) . .
F1_4a C_4a S_4a 111.5(4) . .
F2_4a C_4a S_4a 110.5(4) . .
F3_4a C_4a S_4a 112.7(4) . .
O3_4b S_4b O2_4b 115.4(3) . .
O3_4b S_4b O1_4b 115.1(3) . .
O2_4b S_4b O1_4b 114.8(3) . .
O3_4b S_4b C_4b 103.7(6) . .
O2_4b S_4b C_4b 102.2(5) . .
O1_4b S_4b C_4b 103.2(6) . .
F2_4b C_4b F1_4b 107.6(3) . .
F2_4b C_4b F3_4b 107.8(3) . .
F1_4b C_4b F3_4b 107.3(3) . .
F2_4b C_4b S_4b 111.2(5) . .
F1_4b C_4b S_4b 112.3(6) . .
F3_4b C_4b S_4b 110.5(6) . .
C_5 O_5 Na0 148.7(6) . .
O_5 C_5 C2_5 124.2(9) . .
O_5 C_5 C1_5 120.4(8) . .
C2_5 C_5 C1_5 115.2(9) . .
OA_2 OB_2 CuB_1 120.3(3) . .
OA_2 OB_2 Na0 71.5(2) . .
CuB_1 OB_2 Na0 145.1(3) . .
OB_2 OA_2 CuA_1 119.4(3) . .
OB_2 OA_2 Na0 71.1(3) . .
CuA_1 OA_2 Na0 152.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na0 O3_3a 2.274(7) 2_766
Na0 OB_2 2.298(5) .
Na0 OA_2 2.304(5) .
Na0 O2_3a 2.317(7) .
Na0 O2_3b 2.328(18) .
Na0 O_5 2.337(7) .
Na0 O3_3b 2.39(2) 2_766
C0_1 C1B_1 1.366(10) .
C0_1 C1A_1 1.380(8) .
CuA_1 N1A_1 1.908(5) .
CuA_1 OA_2 1.919(5) .
CuA_1 N2A_1 2.143(6) .
CuA_1 N4A_1 2.163(5) .
CuA_1 N3A_1 2.186(5) .
N1A_1 N1B_1 1.330(8) .
N1A_1 C1A_1 1.330(7) .
C1A_1 C2A_1 1.516(10) .
C2A_1 N2A_1 1.494(8) .
N2A_1 C8A_1 1.479(9) .
N2A_1 C3A_1 1.479(8) .
C3A_1 C4A_1 1.519(9) .
N3A_1 C5A_1 1.481(7) .
N3A_1 C4A_1 1.483(8) .
N3A_1 C31A_1 1.500(8) .
N4A_1 C7A_1 1.480(8) .
N4A_1 C41A_1 1.495(8) .
N4A_1 C6A_1 1.501(8) .
C5A_1 C6A_1 1.525(9) .
C7A_1 C8A_1 1.516(9) .
C41A_1 C43A_1 1.521(9) .
C41A_1 C42A_1 1.532(8) .
C33A_1 C31A_1 1.528(9) .
C32A_1 C31A_1 1.522(8) .
CuB_1 N1B_1 1.913(6) .
CuB_1 OB_2 1.914(4) .
CuB_1 N2B_1 2.149(5) .
CuB_1 N3B_1 2.155(6) .
CuB_1 N4B_1 2.179(5) .
N1B_1 C1B_1 1.354(7) .
C1B_1 C2B_1 1.500(10) .
N2B_1 C8B_1 1.483(9) .
N2B_1 C2B_1 1.500(9) .
N2B_1 C3B_1 1.504(10) .
N3B_1 C4B_1 1.485(9) .
N3B_1 C31B_1 1.496(9) .
N3B_1 C5B_1 1.512(9) .
C31B_1 C33B_1 1.496(11) .
C31B_1 C32B_1 1.550(11) .
C3B_1 C4B_1 1.503(12) .
N4B_1 C6B_1 1.472(9) .
N4B_1 C7B_1 1.492(8) .
N4B_1 C41B_1 1.493(9) .
C41B_1 C42B_1 1.524(11) .
C41B_1 C43B_1 1.538(10) .
C5B_1 C6B_1 1.512(10) .
C7B_1 C8B_1 1.528(10) .
S_3a O2_3a 1.427(3) .
S_3a O3_3a 1.428(2) .
S_3a O1_3a 1.433(3) .
S_3a C_3a 1.802(3) .
O3_3a Na0 2.274(7) 2_766
C_3a F1_3a 1.322(2) .
C_3a F3_3a 1.322(3) .
C_3a F2_3a 1.323(3) .
S_3b O3_3b 1.428(2) .
S_3b O2_3b 1.428(3) .
S_3b O1_3b 1.435(3) .
S_3b C_3b 1.800(3) .
O3_3b Na0 2.39(2) 2_766
C_3b F1_3b 1.322(2) .
C_3b F3_3b 1.322(3) .
C_3b F2_3b 1.322(3) .
S_4a O3_4a 1.426(3) .
S_4a O2_4a 1.427(2) .
S_4a O1_4a 1.432(2) .
S_4a C_4a 1.806(3) .
C_4a F1_4a 1.320(2) .
C_4a F2_4a 1.323(2) .
C_4a F3_4a 1.324(3) .
S_4b O3_4b 1.426(3) .
S_4b O2_4b 1.427(2) .
S_4b O1_4b 1.434(2) .
S_4b C_4b 1.799(4) .
C_4b F2_4b 1.321(2) .
C_4b F1_4b 1.321(2) .
C_4b F3_4b 1.321(3) .
O_5 C_5 1.212(10) .
C_5 C2_5 1.451(11) .
C_5 C1_5 1.475(11) .
OB_2 OA_2 1.472(6) .
