#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:49:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715892.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_7715892
loop_
_publ_author_name
'Neumann, Till'
'Thompson, Benedict C.'
'Hebron, Denny'
'Graycon, Daniel M.'
'Collauto, Alberto'
'Roessler, Maxie M.'
'Wilson, Daniel W. N.'
'Musgrave, Rebecca A.'
_publ_section_title
;
 Heterobimetallic 3d-4f complexes supported by a Schiff-base tripodal
 ligand.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9921
_journal_page_last               9932
_journal_paper_doi               10.1039/d3dt03760f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 Co F3 N3 Na2 O9 S'
_chemical_formula_sum            'C30 H30 Co F3 N3 Na2 O9 S'
_chemical_formula_weight         770.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-10 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                104.532(3)
_cell_angle_beta                 106.887(3)
_cell_angle_gamma                105.274(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7547(5)
_cell_length_b                   13.2058(5)
_cell_length_c                   13.4600(4)
_cell_measurement_reflns_used    7704
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1540
_cell_measurement_theta_min      4.2180
_cell_volume                     1803.26(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9832
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00  33.00   1.00    5.00    --  -33.50   0.00 -60.00  136
  2  ω     44.00  75.00   1.00    5.00    --   36.21 -99.00 -60.00   31
  3  ω     20.00 103.00   1.00    5.00    --   36.21  57.00 -30.00   83
  4  ω     69.00 104.00   1.00    5.00    --   36.21 178.00 -30.00   35
  5  ω     29.00  99.00   1.00    5.00    --   36.21  57.00 120.00   70
  6  ω     73.00  98.00   1.00    5.00    --   36.21 178.00 120.00   25
  7  ω      4.00  57.00   1.00    5.00    --   36.21 -99.00  60.00   53
  8  ω      2.00  51.00   1.00    5.00    --   36.21 -37.00-180.00   49
  9  ω    -33.00  -7.00   1.00    5.00    --   36.21 -37.00-180.00   26
 10  ω     23.00  75.00   1.00    5.00    --   36.21 -99.00 150.00   52
 11  ω    102.00 175.00   1.00   20.00    --  108.00  77.00  90.00   73
 12  ω     93.00 155.00   1.00   20.00    --  108.00  45.00   0.00   62
 13  ω     64.00 105.00   1.00   20.00    --  108.00-111.00  30.00   41
 14  ω    104.00 178.00   1.00   20.00    --  108.00 111.00-180.00   74
 15  ω     91.00 149.00   1.00   20.00    --  108.00  45.00 150.00   58
 16  ω     82.00 108.00   1.00   20.00    --  108.00 -30.00  90.00   26
 17  ω     38.00  64.00   1.00   20.00    --  108.00 -30.00  90.00   26
 18  ω     66.00 121.00   1.00   20.00    --  108.00 -45.00 -90.00   55
 19  ω     64.00 109.00   1.00   20.00    --  108.00-111.00-120.00   45
 20  ω     66.00 123.00   1.00   20.00    --  108.00 -45.00   0.00   57
 21  ω     79.00 107.00   1.00   20.00    --  108.00-111.00 120.00   28
 22  ω    110.00 177.00   1.00   20.00    --  108.00 111.00  30.00   67
 23  ω    114.00 146.00   1.00   20.00    --  108.00 111.00  60.00   32
 24  ω     43.00 116.00   1.00   20.00    --  108.00 -45.00 120.00   73
 25  ω     51.00 112.00   1.00   20.00    --  108.00 -77.00  90.00   61
 26  ω     92.00 160.00   1.00   20.00    --  108.00  45.00-120.00   68
 27  ω     52.00  96.00   1.00   20.00    --  108.00-111.00 -30.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0322522000
_diffrn_orient_matrix_UB_12      0.1184988000
_diffrn_orient_matrix_UB_13      0.0810637000
_diffrn_orient_matrix_UB_21      0.1291457000
_diffrn_orient_matrix_UB_22      -0.0011646000
_diffrn_orient_matrix_UB_23      0.0694240000
_diffrn_orient_matrix_UB_31      0.0623647000
_diffrn_orient_matrix_UB_32      0.0518230000
_diffrn_orient_matrix_UB_33      -0.0705385000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12391
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.154
_diffrn_reflns_theta_min         3.671
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.115
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.554
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0504P)²+1.3549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1085
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6401
_reflns_number_total             6933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03760f2.cif
_cod_data_source_block           exp_542
_cod_depositor_comments
'Adding full bibliography for 7715892--7715896.cif.'
_cod_original_cell_volume        1803.25(12)
_cod_database_code               7715892
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C36 H30 Co F3 N4 Na2 O9 S'
_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_max   0.611
_shelx_estimated_absorpt_t_min   0.220
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C6(H6), C18(H18), C22(H22), C16(H16), C10(H10), C8(H8), C17(H17),
 C26(H26), C9(H9), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C29(H29A,H29B,H29C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 87 electrons were 
found in a volume of 283Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C2H3N] per Asymmetric Unit 
which account for 44 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.837
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
Co1 Co 0.76295(3) 0.61712(3) 0.23095(3) 0.01787(10) Uani 1 1 d . . . . .
S1 S 0.29857(6) 0.32930(5) 0.33530(5) 0.02734(14) Uani 1 1 d . . . . .
Na03 Na 0.55927(10) 0.56488(8) 0.36453(8) 0.0272(2) Uani 1 1 d . . . . .
Na04 Na 0.86374(10) 0.68472(8) 0.51810(8) 0.0299(2) Uani 1 1 d . . . . .
O4 O 1.00547(17) 0.87955(14) 0.57843(14) 0.0253(4) Uani 1 1 d . . . . .
O3 O 0.89309(16) 0.73505(14) 0.37671(13) 0.0248(4) Uani 1 1 d . . . . .
O5 O 0.74400(16) 0.53316(13) 0.34754(13) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.61162(16) 0.65440(14) 0.25494(14) 0.0224(3) Uani 1 1 d . . . . .
O2 O 0.48489(17) 0.71950(16) 0.37102(15) 0.0287(4) Uani 1 1 d . . . . .
O6 O 0.85670(18) 0.50446(15) 0.53347(14) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.71731(19) 0.68050(17) 0.09768(16) 0.0229(4) Uani 1 1 d . . . . .
F3 F 0.3089(3) 0.1976(2) 0.16201(17) 0.0772(8) Uani 1 1 d . . . . .
N2 N 0.92548(19) 0.62598(16) 0.18551(16) 0.0206(4) Uani 1 1 d . . . . .
O9 O 0.3345(3) 0.3349(2) 0.44886(17) 0.0476(6) Uani 1 1 d . . . . .
N3 N 0.68005(19) 0.45321(17) 0.11326(16) 0.0224(4) Uani 1 1 d . . . . .
F2 F 0.2668(3) 0.11745(18) 0.2722(2) 0.0850(9) Uani 1 1 d . . . . .
O8 O 0.1638(2) 0.2972(2) 0.2804(2) 0.0535(6) Uani 1 1 d . . . . .
O7 O 0.3763(2) 0.42107(19) 0.3183(2) 0.0524(6) Uani 1 1 d . . . . .
F1 F 0.4558(3) 0.2267(3) 0.3127(2) 0.0880(9) Uani 1 1 d . . . . .
C14 C 1.0243(2) 0.7169(2) 0.22335(19) 0.0226(5) Uani 1 1 d . . . . .
H14 H 1.073457 0.723375 0.178767 0.027 Uiso 1 1 calc R U . . .
C20 C 1.0035(2) 0.80937(19) 0.39998(19) 0.0203(4) Uani 1 1 d . . . . .
C28 C 0.7476(2) 0.43388(19) 0.3392(2) 0.0213(5) Uani 1 1 d . . . . .
C15 C 1.0683(2) 0.80969(19) 0.32609(19) 0.0214(5) Uani 1 1 d . . . . .
C11 C 0.5110(2) 0.7793(2) 0.3052(2) 0.0248(5) Uani 1 1 d . . . . .
C6 C 0.6643(2) 0.7533(2) 0.09478(19) 0.0233(5) Uani 1 1 d . . . . .
H6 H 0.661323 0.782686 0.036892 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5817(2) 0.73957(19) 0.24430(19) 0.0207(5) Uani 1 1 d . . . . .
C23 C 0.7026(2) 0.3449(2) 0.2368(2) 0.0249(5) Uani 1 1 d . . . . .
C18 C 1.1762(2) 0.9840(2) 0.5329(2) 0.0277(5) Uani 1 1 d . . . . .
H18 H 1.214421 1.042071 0.603841 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8021(2) 0.4113(2) 0.4372(2) 0.0247(5) Uani 1 1 d . . . . .
C7 C 0.6085(2) 0.79507(19) 0.1711(2) 0.0229(5) Uani 1 1 d . . . . .
C22 C 0.6682(2) 0.3603(2) 0.1309(2) 0.0243(5) Uani 1 1 d . . . . .
H22 H 0.632779 0.294090 0.066898 0.029 Uiso 1 1 calc R U . . .
C19 C 1.0663(2) 0.89582(19) 0.50707(19) 0.0217(5) Uani 1 1 d . . . . .
C16 C 1.1804(2) 0.9011(2) 0.3536(2) 0.0271(5) Uani 1 1 d . . . . .
H16 H 1.221005 0.902653 0.302116 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7709(2) 0.5296(2) -0.01035(19) 0.0247(5) Uani 1 1 d . . . . .
C10 C 0.4744(3) 0.8688(2) 0.2968(2) 0.0316(6) Uani 1 1 d . . . . .
H10 H 0.429165 0.894088 0.339682 0.038 Uiso 1 1 calc R U . . .
C8 C 0.5677(3) 0.8853(2) 0.1625(2) 0.0304(5) Uani 1 1 d . . . . .
H8 H 0.584982 0.920602 0.112363 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8997(2) 0.5462(2) 0.07699(19) 0.0248(5) Uani 1 1 d . . . . .
H4A H 0.898469 0.473063 0.083852 0.030 Uiso 1 1 calc R U . . .
H4B H 0.969110 0.573969 0.051820 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6576(2) 0.4462(2) -0.00191(19) 0.0257(5) Uani 1 1 d . . . . .
H5A H 0.579589 0.462042 -0.032441 0.031 Uiso 1 1 calc R U . . .
H5B H 0.643266 0.368875 -0.047356 0.031 Uiso 1 1 calc R U . . .
C17 C 1.2315(3) 0.9877(2) 0.4535(2) 0.0316(6) Uani 1 1 d . . . . .
H17 H 1.304683 1.050569 0.469282 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7552(3) 0.6432(2) 0.0032(2) 0.0274(5) Uani 1 1 d . . . . .
H3A H 0.836806 0.700046 0.015099 0.033 Uiso 1 1 calc R U . . .
H3B H 0.689648 0.637223 -0.065905 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7722(3) 0.4816(2) -0.1262(2) 0.0315(6) Uani 1 1 d . . . . .
H1A H 0.833269 0.538847 -0.138479 0.047 Uiso 1 1 calc R U . . .
H1B H 0.686806 0.459222 -0.182624 0.047 Uiso 1 1 calc R U . . .
H1C H 0.797429 0.415951 -0.131408 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0565(3) 0.9648(2) 0.6857(2) 0.0287(5) Uani 1 1 d . . . . .
H21A H 1.001796 0.946249 0.726291 0.043 Uiso 1 1 calc R U . . .
H21B H 1.059911 1.037130 0.677548 0.043 Uiso 1 1 calc R U . . .
H21C H 1.142671 0.969566 0.726778 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7998(3) 0.3052(2) 0.4328(2) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.835807 0.292434 0.499355 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5038(3) 0.9224(2) 0.2250(3) 0.0353(6) Uani 1 1 d . . . . .
H9 H 0.479320 0.984559 0.219782 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6987(3) 0.2364(2) 0.2346(2) 0.0336(6) Uani 1 1 d . . . . .
H24 H 0.663570 0.176265 0.165252 0.040 Uiso 1 1 calc R U . . .
C25 C 0.7448(3) 0.2166(2) 0.3309(3) 0.0363(6) Uani 1 1 d . . . . .
H25 H 0.739374 0.142815 0.328282 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4056(3) 0.7463(3) 0.4278(3) 0.0414(7) Uani 1 1 d . . . . .
H13A H 0.323836 0.737783 0.373768 0.062 Uiso 1 1 calc R U . . .
H13B H 0.447740 0.824078 0.479933 0.062 Uiso 1 1 calc R U . . .
H13C H 0.390684 0.695654 0.468625 0.062 Uiso 1 1 calc R U . . .
C29 C 0.9251(3) 0.4905(3) 0.6334(2) 0.0365(6) Uani 1 1 d . . . . .
H29A H 0.987815 0.457667 0.621281 0.055 Uiso 1 1 calc R U . . .
H29B H 0.864990 0.440465 0.653358 0.055 Uiso 1 1 calc R U . . .
H29C H 0.969102 0.563673 0.693743 0.055 Uiso 1 1 calc R U . . .
C01F C 0.3338(3) 0.2103(3) 0.2670(3) 0.0420(7) Uani 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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 8 0 0.0847
3 -8 0 0.0525
4 -7 -3 0.0824
-2 -7 6 0.1041
-5 1 7 0.1928
-2 2 -7 0.0869
4 0 4 0.1346
-3 1 -6 0.0679
-6 -2 0 0.1012
6 -6 1 0.1049
-7 5 1 0.1280
-1 7 -6 0.1194
-2 -6 7 0.1286
-5 7 2 0.1118
0 7 2 0.0624
-2 -7 1 0.0714
2 7 -1 0.1064
5 -4 5 0.1364
7 -2 0 0.1368
-4 7 -4 0.0997
4 -7 4 0.1111
1 -4 -6 0.0660
-1 -6 -3 0.0348
6 -3 3 0.1213
7 -3 2 0.1194
-1 8 1 0.0700
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na03 Co1 Na04 56.38(3) . . ?
O3 Co1 Na03 87.90(5) . . ?
O3 Co1 Na04 37.49(5) . . ?
O3 Co1 O5 77.97(7) . . ?
O3 Co1 O1 93.97(7) . . ?
O3 Co1 N1 113.89(7) . . ?
O3 Co1 N2 84.22(7) . . ?
O3 Co1 N3 152.14(8) . . ?
O5 Co1 Na03 43.62(5) . . ?
O5 Co1 Na04 41.70(5) . . ?
O1 Co1 Na03 38.86(5) . . ?
O1 Co1 Na04 80.53(5) . . ?
O1 Co1 O5 82.33(7) . . ?
O1 Co1 N1 83.18(7) . . ?
O1 Co1 N2 160.06(7) . . ?
O1 Co1 N3 104.58(7) . . ?
N1 Co1 Na03 120.55(6) . . ?
N1 Co1 Na04 144.84(6) . . ?
N1 Co1 O5 161.88(7) . . ?
N2 Co1 Na03 159.94(6) . . ?
N2 Co1 Na04 108.56(5) . . ?
N2 Co1 O5 116.46(7) . . ?
N2 Co1 N1 79.48(8) . . ?
N3 Co1 Na03 93.62(6) . . ?
N3 Co1 Na04 125.03(6) . . ?
N3 Co1 O5 84.03(7) . . ?
N3 Co1 N1 89.17(8) . . ?
N3 Co1 N2 85.01(8) . . ?
O9 S1 Na04 49.91(11) . 2_666 ?
O9 S1 C01F 103.91(14) . . ?
O8 S1 Na04 63.03(11) . 2_666 ?
O8 S1 O9 112.32(16) . . ?
O8 S1 C01F 104.30(15) . . ?
O7 S1 Na04 132.82(11) . 2_666 ?
O7 S1 O9 114.94(16) . . ?
O7 S1 O8 115.97(17) . . ?
O7 S1 C01F 103.54(15) . . ?
C01F S1 Na04 122.91(11) . 2_666 ?
Na04 Na03 Co1 62.92(3) . . ?
O5 Na03 Co1 38.88(4) . . ?
O5 Na03 Na04 46.31(5) . . ?
O5 Na03 O2 134.44(7) . . ?
O1 Na03 Co1 35.34(5) . . ?
O1 Na03 Na04 83.77(5) . . ?
O1 Na03 O5 74.09(6) . . ?
O1 Na03 O2 67.88(7) . . ?
O1 Na03 O9 114.79(9) . 2_666 ?
O1 Na03 O7 126.61(9) . . ?
O2 Na03 Co1 101.04(5) . . ?
O2 Na03 Na04 104.22(6) . . ?
O9 Na03 Co1 109.41(7) 2_666 . ?
O9 Na03 Na04 48.69(7) 2_666 . ?
O9 Na03 O5 92.07(8) 2_666 . ?
O9 Na03 O2 82.18(8) 2_666 . ?
O7 Na03 Co1 132.26(8) . . ?
O7 Na03 Na04 146.28(8) . . ?
O7 Na03 O5 121.51(9) . . ?
O7 Na03 O2 101.37(9) . . ?
O7 Na03 O9 115.02(10) . 2_666 ?
S1 Na04 Co1 129.31(4) 2_666 . ?
S1 Na04 Na03 68.93(3) 2_666 . ?
Na03 Na04 Co1 60.70(2) . . ?
O4 Na04 Co1 99.36(5) . . ?
O4 Na04 S1 108.50(5) . 2_666 ?
O4 Na04 Na03 129.68(6) . . ?
O4 Na04 O9 113.52(8) . 2_666 ?
O4 Na04 O8 95.44(7) . 2_666 ?
O4 Na04 C20 48.78(6) . . ?
O3 Na04 Co1 33.07(4) . . ?
O3 Na04 S1 146.31(7) . 2_666 ?
O3 Na04 Na03 88.17(5) . . ?
O3 Na04 O4 67.04(6) . . ?
O3 Na04 O5 69.56(6) . . ?
O3 Na04 O6 123.48(8) . . ?
O3 Na04 O9 121.84(8) . 2_666 ?
O3 Na04 O8 159.38(8) . 2_666 ?
O3 Na04 C20 22.40(6) . . ?
O5 Na04 Co1 37.53(4) . . ?
O5 Na04 S1 106.77(6) . 2_666 ?
O5 Na04 Na03 46.70(5) . . ?
O5 Na04 O4 136.58(7) . . ?
O5 Na04 O6 66.96(6) . . ?
O5 Na04 O9 88.48(8) . 2_666 ?
O5 Na04 O8 126.77(7) . 2_666 ?
O5 Na04 C20 89.09(7) . . ?
O6 Na04 Co1 101.06(5) . . ?
O6 Na04 S1 81.21(5) . 2_666 ?
O6 Na04 Na03 87.32(6) . . ?
O6 Na04 O4 142.98(8) . . ?
O6 Na04 O9 91.31(8) . 2_666 ?
O6 Na04 O8 77.02(7) . 2_666 ?
O6 Na04 C20 127.32(8) . . ?
O9 Na04 Co1 103.28(6) 2_666 . ?
O9 Na04 S1 26.64(5) 2_666 2_666 ?
O9 Na04 Na03 44.52(6) 2_666 . ?
O9 Na04 O8 53.67(7) 2_666 2_666 ?
O9 Na04 C20 136.13(8) 2_666 . ?
O8 Na04 Co1 156.43(6) 2_666 . ?
O8 Na04 S1 27.25(5) 2_666 2_666 ?
O8 Na04 Na03 95.74(6) 2_666 . ?
O8 Na04 C20 144.02(7) 2_666 . ?
C20 Na04 Co1 54.70(5) . . ?
C20 Na04 S1 151.39(6) . 2_666 ?
C20 Na04 Na03 109.95(5) . . ?
C19 O4 Na04 111.93(13) . . ?
C19 O4 C21 117.25(19) . . ?
C21 O4 Na04 128.43(15) . . ?
Co1 O3 Na04 109.43(8) . . ?
C20 O3 Co1 130.88(15) . . ?
C20 O3 Na04 116.17(14) . . ?
Co1 O5 Na03 97.49(7) . . ?
Co1 O5 Na04 100.77(7) . . ?
Na04 O5 Na03 87.00(7) . . ?
C28 O5 Co1 126.16(15) . . ?
C28 O5 Na03 117.06(14) . . ?
C28 O5 Na04 119.84(15) . . ?
Co1 O1 Na03 105.80(7) . . ?
C12 O1 Co1 126.82(15) . . ?
C12 O1 Na03 123.38(15) . . ?
C11 O2 Na03 116.66(15) . . ?
C11 O2 C13 117.3(2) . . ?
C13 O2 Na03 125.67(17) . . ?
C27 O6 Na04 118.23(14) . . ?
C27 O6 C29 116.8(2) . . ?
C29 O6 Na04 124.05(17) . . ?
C6 N1 Co1 125.34(17) . . ?
C6 N1 C3 115.6(2) . . ?
C3 N1 Co1 118.93(15) . . ?
C14 N2 Co1 122.72(16) . . ?
C14 N2 C4 116.1(2) . . ?
C4 N2 Co1 115.77(15) . . ?
S1 O9 Na03 150.59(16) . 2_666 ?
S1 O9 Na04 103.46(13) . 2_666 ?
Na03 O9 Na04 86.79(8) 2_666 2_666 ?
C22 N3 Co1 127.99(17) . . ?
C22 N3 C5 115.8(2) . . ?
C5 N3 Co1 114.92(15) . . ?
S1 O8 Na04 89.72(12) . 2_666 ?
S1 O7 Na03 153.40(18) . . ?
N2 C14 H14 116.5 . . ?
N2 C14 C15 127.0(2) . . ?
C15 C14 H14 116.5 . . ?
O3 C20 Na04 41.43(11) . . ?
O3 C20 C15 124.2(2) . . ?
O3 C20 C19 118.9(2) . . ?
C15 C20 Na04 149.82(16) . . ?
C15 C20 C19 117.0(2) . . ?
C19 C20 Na04 83.43(14) . . ?
O5 C28 C23 123.6(2) . . ?
O5 C28 C27 119.8(2) . . ?
C23 C28 C27 116.6(2) . . ?
C20 C15 C14 121.7(2) . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 C20 119.9(2) . . ?
O2 C11 C12 113.0(2) . . ?
O2 C11 C10 124.8(2) . . ?
C10 C11 C12 122.1(2) . . ?
N1 C6 H6 116.9 . . ?
N1 C6 C7 126.2(2) . . ?
C7 C6 H6 116.9 . . ?
O1 C12 C11 119.0(2) . . ?
O1 C12 C7 124.6(2) . . ?
C7 C12 C11 116.3(2) . . ?
C28 C23 C22 123.0(2) . . ?
C28 C23 C24 120.3(2) . . ?
C24 C23 C22 116.5(2) . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
O6 C27 C28 113.9(2) . . ?
O6 C27 C26 124.4(2) . . ?
C26 C27 C28 121.7(2) . . ?
C12 C7 C6 121.3(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 120.4(2) . . ?
N3 C22 C23 127.6(2) . . ?
N3 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
O4 C19 C20 112.8(2) . . ?
C18 C19 O4 125.4(2) . . ?
C18 C19 C20 121.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 H16 119.6 . . ?
C5 C2 C4 111.8(2) . . ?
C3 C2 C4 109.6(2) . . ?
C3 C2 C5 110.6(2) . . ?
C3 C2 C1 108.5(2) . . ?
C1 C2 C4 108.2(2) . . ?
C1 C2 C5 108.0(2) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
N2 C4 C2 111.6(2) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C2 C4 H4A 109.3 . . ?
C2 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 C2 112.00(19) . . ?
N3 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C2 C5 H5A 109.2 . . ?
C2 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
N1 C3 C2 111.9(2) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C26 H26 119.9 . . ?
C27 C26 C25 120.2(2) . . ?
C25 C26 H26 119.9 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 C01F S1 110.4(2) . . ?
F3 C01F F1 106.9(3) . . ?
F2 C01F S1 111.4(2) . . ?
F2 C01F F3 108.5(3) . . ?
F2 C01F F1 108.6(3) . . ?
F1 C01F S1 110.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Na03 3.4197(10) . ?
Co1 Na04 3.4915(10) . ?
Co1 O3 2.0205(16) . ?
Co1 O5 2.1652(16) . ?
Co1 O1 2.0558(17) . ?
Co1 N1 2.153(2) . ?
Co1 N2 2.153(2) . ?
Co1 N3 2.101(2) . ?
S1 Na04 3.1230(12) 2_666 ?
S1 O9 1.440(2) . ?
S1 O8 1.430(2) . ?
S1 O7 1.426(2) . ?
S1 C01F 1.824(3) . ?
Na03 Na04 3.2653(15) . ?
Na03 O5 2.380(2) . ?
Na03 O1 2.2297(19) . ?
Na03 O2 2.416(2) . ?
Na03 O9 2.293(2) 2_666 ?
Na03 O7 2.257(2) . ?
Na04 O4 2.4418(19) . ?
Na04 O3 2.253(2) . ?
Na04 O5 2.3643(19) . ?
Na04 O6 2.423(2) . ?
Na04 O9 2.457(3) 2_666 ?
Na04 O8 2.783(3) 2_666 ?
Na04 C20 3.056(3) . ?
O4 C19 1.379(3) . ?
O4 C21 1.427(3) . ?
O3 C20 1.298(3) . ?
O5 C28 1.300(3) . ?
O1 C12 1.292(3) . ?
O2 C11 1.372(3) . ?
O2 C13 1.425(3) . ?
O6 C27 1.380(3) . ?
O6 C29 1.437(3) . ?
N1 C6 1.278(3) . ?
N1 C3 1.480(3) . ?
F3 C01F 1.314(4) . ?
N2 C14 1.290(3) . ?
N2 C4 1.462(3) . ?
N3 C22 1.287(3) . ?
N3 C5 1.469(3) . ?
F2 C01F 1.302(4) . ?
F1 C01F 1.318(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.443(3) . ?
C20 C15 1.418(3) . ?
C20 C19 1.428(3) . ?
C28 C23 1.412(3) . ?
C28 C27 1.431(3) . ?
C15 C16 1.409(3) . ?
C11 C12 1.431(3) . ?
C11 C10 1.379(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.445(4) . ?
C12 C7 1.424(3) . ?
C23 C22 1.446(4) . ?
C23 C24 1.415(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(3) . ?
C18 C17 1.408(4) . ?
C27 C26 1.380(4) . ?
C7 C8 1.414(3) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.369(4) . ?
C2 C4 1.544(3) . ?
C2 C5 1.542(3) . ?
C2 C3 1.531(3) . ?
C2 C1 1.535(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.366(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.397(4) . ?
C9 H9 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.371(4) . ?
C25 H25 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O3 C20 Na04 -156.3(3) . . . . ?
Co1 O3 C20 C15 -12.2(3) . . . . ?
Co1 O3 C20 C19 169.00(16) . . . . ?
Co1 O5 C28 C23 -32.6(3) . . . . ?
Co1 O5 C28 C27 145.90(17) . . . . ?
Co1 O1 C12 C11 -154.41(16) . . . . ?
Co1 O1 C12 C7 28.8(3) . . . . ?
Co1 N1 C6 C7 -9.4(3) . . . . ?
Co1 N1 C3 C2 24.2(3) . . . . ?
Co1 N2 C14 C15 25.2(3) . . . . ?
Co1 N2 C4 C2 38.1(2) . . . . ?
Co1 N3 C22 C23 3.9(4) . . . . ?
Co1 N3 C5 C2 42.3(2) . . . . ?
Na03 O5 C28 C23 91.1(2) . . . . ?
Na03 O5 C28 C27 -90.4(2) . . . . ?
Na03 O1 C12 C11 -0.2(3) . . . . ?
Na03 O1 C12 C7 -176.92(16) . . . . ?
Na03 O2 C11 C12 -1.1(2) . . . . ?
Na03 O2 C11 C10 178.9(2) . . . . ?
Na04 S1 O9 Na03 -107.9(3) 2_666 . . 2_666 ?
Na04 S1 O7 Na03 82.1(4) 2_666 . . . ?
Na04 S1 C01F F3 131.0(2) 2_666 . . . ?
Na04 S1 C01F F2 10.4(3) 2_666 . . . ?
Na04 S1 C01F F1 -110.7(2) 2_666 . . . ?
Na04 O4 C19 C20 19.7(2) . . . . ?
Na04 O4 C19 C18 -160.0(2) . . . . ?
Na04 O3 C20 C15 144.09(19) . . . . ?
Na04 O3 C20 C19 -34.7(3) . . . . ?
Na04 O5 C28 C23 -165.90(18) . . . . ?
Na04 O5 C28 C27 12.6(3) . . . . ?
Na04 O6 C27 C28 -4.2(3) . . . . ?
Na04 O6 C27 C26 175.1(2) . . . . ?
Na04 C20 C15 C14 41.4(4) . . . . ?
Na04 C20 C15 C16 -137.0(3) . . . . ?
Na04 C20 C19 O4 -14.54(17) . . . . ?
Na04 C20 C19 C18 165.1(2) . . . . ?
O3 C20 C15 C14 -9.1(4) . . . . ?
O3 C20 C15 C16 172.4(2) . . . . ?
O3 C20 C19 O4 7.7(3) . . . . ?
O3 C20 C19 C18 -172.6(2) . . . . ?
O5 C28 C23 C22 10.9(4) . . . . ?
O5 C28 C23 C24 -174.1(2) . . . . ?
O5 C28 C27 O6 -5.2(3) . . . . ?
O5 C28 C27 C26 175.4(2) . . . . ?
O1 C12 C7 C6 5.0(3) . . . . ?
O1 C12 C7 C8 177.7(2) . . . . ?
O2 C11 C12 O1 0.9(3) . . . . ?
O2 C11 C12 C7 177.89(19) . . . . ?
O2 C11 C10 C9 -178.6(2) . . . . ?
O6 C27 C26 C25 -178.5(2) . . . . ?
N1 C6 C7 C12 -14.5(4) . . . . ?
N1 C6 C7 C8 172.7(2) . . . . ?
N2 C14 C15 C20 0.4(4) . . . . ?
N2 C14 C15 C16 178.9(2) . . . . ?
O9 S1 O8 Na04 8.08(14) . . . 2_666 ?
O9 S1 O7 Na03 24.6(4) . . . . ?
O9 S1 C01F F3 -178.0(3) . . . . ?
O9 S1 C01F F2 61.4(3) . . . . ?
O9 S1 C01F F1 -59.8(3) . . . . ?
O8 S1 O9 Na03 -117.3(3) . . . 2_666 ?
O8 S1 O9 Na04 -9.42(17) . . . 2_666 ?
O8 S1 O7 Na03 158.4(3) . . . . ?
O8 S1 C01F F3 64.1(3) . . . . ?
O8 S1 C01F F2 -56.5(3) . . . . ?
O8 S1 C01F F1 -177.6(3) . . . . ?
O7 S1 O9 Na03 18.2(4) . . . 2_666 ?
O7 S1 O9 Na04 126.05(15) . . . 2_666 ?
O7 S1 O8 Na04 -126.91(14) . . . 2_666 ?
O7 S1 C01F F3 -57.6(3) . . . . ?
O7 S1 C01F F2 -178.2(3) . . . . ?
O7 S1 C01F F1 60.6(3) . . . . ?
C14 N2 C4 C2 -116.8(2) . . . . ?
C14 C15 C16 C17 -175.3(2) . . . . ?
C20 C15 C16 C17 3.2(4) . . . . ?
C28 C23 C22 N3 4.7(4) . . . . ?
C28 C23 C24 C25 -3.7(4) . . . . ?
C28 C27 C26 C25 0.8(4) . . . . ?
C15 C20 C19 O4 -171.1(2) . . . . ?
C15 C20 C19 C18 8.5(3) . . . . ?
C15 C16 C17 C18 3.2(4) . . . . ?
C11 C12 C7 C6 -171.8(2) . . . . ?
C11 C12 C7 C8 0.9(3) . . . . ?
C11 C10 C9 C8 0.7(4) . . . . ?
C6 N1 C3 C2 -159.0(2) . . . . ?
C6 C7 C8 C9 174.0(2) . . . . ?
C12 C11 C10 C9 1.4(4) . . . . ?
C12 C7 C8 C9 1.1(4) . . . . ?
C23 C28 C27 O6 173.4(2) . . . . ?
C23 C28 C27 C26 -6.0(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C27 C28 C23 C22 -167.6(2) . . . . ?
C27 C28 C23 C24 7.4(4) . . . . ?
C27 C26 C25 C24 3.2(4) . . . . ?
C7 C8 C9 C10 -1.9(4) . . . . ?
C22 N3 C5 C2 -125.7(2) . . . . ?
C22 C23 C24 C25 171.6(3) . . . . ?
C19 C20 C15 C14 169.7(2) . . . . ?
C19 C20 C15 C16 -8.8(3) . . . . ?
C19 C18 C17 C16 -3.6(4) . . . . ?
C10 C11 C12 O1 -179.1(2) . . . . ?
C10 C11 C12 C7 -2.1(3) . . . . ?
C4 N2 C14 C15 178.2(2) . . . . ?
C4 C2 C5 N3 34.0(3) . . . . ?
C4 C2 C3 N1 -77.9(3) . . . . ?
C5 N3 C22 C23 170.0(2) . . . . ?
C5 C2 C4 N2 -81.3(3) . . . . ?
C5 C2 C3 N1 45.8(3) . . . . ?
C17 C18 C19 O4 177.1(2) . . . . ?
C17 C18 C19 C20 -2.4(4) . . . . ?
C3 N1 C6 C7 174.0(2) . . . . ?
C3 C2 C4 N2 41.8(3) . . . . ?
C3 C2 C5 N3 -88.5(2) . . . . ?
C1 C2 C4 N2 159.9(2) . . . . ?
C1 C2 C5 N3 153.0(2) . . . . ?
C1 C2 C3 N1 164.2(2) . . . . ?
C21 O4 C19 C20 -176.4(2) . . . . ?
C21 O4 C19 C18 4.0(3) . . . . ?
C24 C23 C22 N3 -170.4(3) . . . . ?
C13 O2 C11 C12 -174.8(2) . . . . ?
C13 O2 C11 C10 5.2(4) . . . . ?
C29 O6 C27 C28 -173.6(2) . . . . ?
C29 O6 C27 C26 5.8(4) . . . . ?
C01F S1 O9 Na03 130.6(3) . . . 2_666 ?
C01F S1 O9 Na04 -121.55(14) . . . 2_666 ?
C01F S1 O8 Na04 119.96(11) . . . 2_666 ?
C01F S1 O7 Na03 -88.0(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.5050 8.2542 0.1592 0.9102 -0.3221 0.2603
2.5139 -8.2506 -0.1735 -0.9107 0.3222 -0.2586
4.0579 -7.0565 -2.8806 -0.9388 0.3323 0.0906
-2.0989 -6.8854 5.8656 -0.4081 0.1442 -0.9015
-5.4952 1.0726 7.4241 0.5517 -0.1955 -0.8108
-1.5993 1.7885 -7.4809 -0.4461 -0.7280 0.5206
4.2099 0.2178 4.4454 0.5219 0.8521 -0.0397
-2.7801 0.9783 -6.4088 -0.4933 -0.8051 0.3294
-5.8322 -2.3321 0.1262 -0.4542 -0.7417 -0.4935
6.3078 -6.3037 0.8173 -0.4773 0.8787 0.0091
-7.0706 5.1856 0.9505 0.4635 -0.8532 -0.2393
-1.3850 7.3192 -6.0708 0.3305 -0.6088 0.7211
-1.7269 -5.9722 7.4175 -0.1621 0.2989 -0.9404
-5.4664 7.1000 1.5511 0.7908 -0.6065 -0.0824
0.3734 6.6278 1.9741 0.9575 0.1776 0.2275
-1.6429 -7.1149 0.6950 -0.8397 -0.1556 -0.5202
1.7631 7.1246 -0.9632 0.8230 0.1525 0.5471
4.7230 -4.4564 4.9416 0.0248 0.9582 -0.2850
7.1265 -1.9881 0.3766 0.0248 0.9488 0.3148
-3.9615 7.0593 -4.4901 0.3448 -0.8316 0.4355
4.3665 -6.9750 4.0835 -0.3547 0.8555 -0.3772
0.8890 -4.1998 -5.6974 -0.9308 -0.2758 0.2397
-0.7138 -5.8769 -2.8181 -0.9479 -0.2810 -0.1503
6.1840 -3.4050 2.8379 0.0260 0.9996 0.0090
6.7245 -2.7485 1.6586 0.0256 0.9868 0.1599
-1.3147 7.8820 0.7700 0.9540 -0.1255 0.2722
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.089 0.000 0.000 282.7 86.7 '2 acetonitrile'
