#------------------------------------------------------------------------------
#$Date: 2021-08-30 13:56:54 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268289 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564443.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_1564443
loop_
_publ_author_name
'Oloyede, Hammed Olawale'
'Woods, Joseph Anthony Orighomisan'
'Görls, Helmar'
'Plass, Winfried'
'Eseola, Abiodun Omokehinde'
_publ_section_title
;
 Coordination environment variations in multinuclear trigonal bipyramid
 Co(II) complexes bearing tetradentate sulfonamide N-donors and
 phenoxazinone synthase activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119664
_journal_paper_doi               10.1016/j.ica.2020.119664
_journal_volume                  509
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C104 H174 Co2 N8 Na2 O16 S6, 1.4(C H4 O)'
_chemical_formula_sum            'C105.4 H179.6 Co2 N8 Na2 O17.4 S6'
_chemical_formula_weight         2193.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 109.367(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.7871(2)
_cell_length_b                   26.5758(4)
_cell_length_c                   16.0876(3)
_cell_measurement_reflns_used    42723
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.434
_cell_measurement_theta_min      1.622
_cell_volume                     5964.35(17)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42723
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_min         1.622
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2358
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.477(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         25168
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0098P)²+8.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.886
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                22620
_reflns_number_total             25168
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5964.34(17)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C105.40 H179.60 Co2 N8 Na2 O17.40 S6'
_cod_database_code               1564443
_shelx_shelxl_version_number     2018/3
_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   0.942
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Co1A Co 0.13676(4) 0.48146(2) 0.40552(4) 0.01591(13) Uani 1 1 d . . . . .
Na1A Na 0.36137(15) 0.57041(8) 0.33428(14) 0.0248(4) Uani 1 1 d . . . . .
S1A S 0.31794(9) 0.52956(5) 0.54090(8) 0.0202(2) Uani 1 1 d . . . . .
S2A S 0.10722(8) 0.56730(5) 0.25799(8) 0.0161(2) Uani 1 1 d . . . . .
S3A S 0.05136(9) 0.38172(5) 0.30637(8) 0.0195(2) Uani 1 1 d . . . . .
O1A O 0.3454(3) 0.53012(15) 0.4616(2) 0.0236(8) Uani 1 1 d . . . . .
O2A O 0.2918(3) 0.57768(15) 0.5692(3) 0.0347(10) Uani 1 1 d . . . . .
O3A O 0.1184(2) 0.52659(15) 0.2011(2) 0.0180(7) Uani 1 1 d . . . . .
O4A O 0.1912(2) 0.59993(14) 0.2867(2) 0.0217(8) Uani 1 1 d . . . . .
O5A O 0.0115(3) 0.40421(15) 0.2196(2) 0.0262(8) Uani 1 1 d . . . . .
O6A O 0.1483(3) 0.36330(15) 0.3226(3) 0.0255(8) Uani 1 1 d . . . . .
O7A O 0.2265(2) 0.45393(14) 0.3385(2) 0.0184(7) Uani 1 1 d . . . . .
N1A N 0.0373(3) 0.50515(18) 0.4772(3) 0.0207(9) Uani 1 1 d . . . . .
N2A N 0.2347(3) 0.49051(18) 0.5266(3) 0.0216(10) Uani 1 1 d . . . . .
N3A N 0.0784(3) 0.54351(16) 0.3354(3) 0.0179(9) Uani 1 1 d . . . . .
N4A N 0.0527(3) 0.41883(17) 0.3841(3) 0.0191(9) Uani 1 1 d . . . . .
C1A C 0.0977(4) 0.5192(2) 0.5676(3) 0.0270(12) Uani 1 1 d . . . . .
H1AA H 0.062034 0.513026 0.609001 0.032 Uiso 1 1 calc R U . . .
H1AB H 0.113302 0.555538 0.569614 0.032 Uiso 1 1 calc R U . . .
C2A C 0.1895(4) 0.4886(2) 0.5954(3) 0.0268(12) Uani 1 1 d . . . . .
H2AA H 0.234323 0.502132 0.651216 0.032 Uiso 1 1 calc R U . . .
H2AB H 0.175008 0.453220 0.605611 0.032 Uiso 1 1 calc R U . . .
C3A C 0.4188(3) 0.5059(2) 0.6299(3) 0.0172(10) Uani 1 1 d . . . . .
C4A C 0.4399(4) 0.4543(2) 0.6296(3) 0.0203(11) Uani 1 1 d . . . . .
C5A C 0.5084(4) 0.4333(2) 0.7033(4) 0.0260(12) Uani 1 1 d . . . . .
H5AA H 0.521013 0.398234 0.703488 0.031 Uiso 1 1 calc R U . . .
C6A C 0.5588(4) 0.4617(2) 0.7763(3) 0.0258(12) Uani 1 1 d . . . . .
C7A C 0.5428(4) 0.5134(2) 0.7719(4) 0.0286(13) Uani 1 1 d . . . . .
H7AA H 0.579680 0.533692 0.819849 0.034 Uiso 1 1 calc R U . . .
C8A C 0.4747(4) 0.5372(2) 0.7000(3) 0.0218(11) Uani 1 1 d . . . . .
C9A C 0.3966(4) 0.4186(2) 0.5519(3) 0.0234(11) Uani 1 1 d . . . . .
H9AA H 0.355617 0.438997 0.501174 0.028 Uiso 1 1 calc R U . . .
C10A C 0.3338(4) 0.3777(2) 0.5711(4) 0.0362(14) Uani 1 1 d . . . . .
H10A H 0.306854 0.356643 0.518650 0.054 Uiso 1 1 calc R U . . .
H10B H 0.281552 0.393351 0.586682 0.054 Uiso 1 1 calc R U . . .
H10C H 0.372524 0.356835 0.620230 0.054 Uiso 1 1 calc R U . . .
C11A C 0.4760(5) 0.3939(2) 0.5239(4) 0.0330(13) Uani 1 1 d . . . . .
H11A H 0.517908 0.420075 0.513858 0.049 Uiso 1 1 calc R U . . .
H11B H 0.446989 0.374787 0.469516 0.049 Uiso 1 1 calc R U . . .
H11C H 0.513605 0.371225 0.570593 0.049 Uiso 1 1 calc R U . . .
C12A C 0.6323(4) 0.4377(2) 0.8569(4) 0.0340(13) Uani 1 1 d . . . . .
H12A H 0.645452 0.461791 0.907255 0.041 Uiso 1 1 calc R U . . .
C13A C 0.5955(4) 0.3889(2) 0.8836(3) 0.0410(14) Uani 1 1 d . . . . .
H13A H 0.531184 0.394314 0.886700 0.061 Uiso 1 1 calc R U . . .
H13B H 0.638785 0.378153 0.941332 0.061 Uiso 1 1 calc R U . . .
H13C H 0.592898 0.362800 0.839772 0.061 Uiso 1 1 calc R U . . .
C14A C 0.7260(5) 0.4281(4) 0.8397(5) 0.062(2) Uani 1 1 d . . . . .
H14A H 0.773483 0.414487 0.892994 0.093 Uiso 1 1 calc R U . . .
H14B H 0.749738 0.459761 0.823482 0.093 Uiso 1 1 calc R U . . .
H14C H 0.715035 0.403860 0.791401 0.093 Uiso 1 1 calc R U . . .
C15A C 0.4667(4) 0.5944(2) 0.7024(4) 0.0307(13) Uani 1 1 d . . . . .
H15A H 0.436134 0.607673 0.641266 0.046 Uiso 0.633(14) 1 calc R U P A 1
H15B H 0.414374 0.603978 0.646971 0.046 Uiso 0.367(14) 1 calc R U P A 2
C16A C 0.5638(8) 0.6185(4) 0.7440(9) 0.052(3) Uani 0.633(14) 1 d . U P A 1
H16A H 0.556456 0.655103 0.744621 0.078 Uiso 0.633(14) 1 calc R U P A 1
H16B H 0.592327 0.606199 0.804560 0.078 Uiso 0.633(14) 1 calc R U P A 1
H16C H 0.605478 0.609706 0.709918 0.078 Uiso 0.633(14) 1 calc R U P A 1
C17A C 0.4017(9) 0.6073(4) 0.7607(7) 0.040(2) Uani 0.633(14) 1 d . U P A 1
H17A H 0.338357 0.591929 0.734392 0.061 Uiso 0.633(14) 1 calc R U P A 1
H17B H 0.431870 0.594120 0.820402 0.061 Uiso 0.633(14) 1 calc R U P A 1
H17C H 0.394662 0.643907 0.763342 0.061 Uiso 0.633(14) 1 calc R U P A 1
C16C C 0.5645(14) 0.6199(8) 0.6954(16) 0.052(3) Uani 0.367(14) 1 d . U P A 2
H16D H 0.580751 0.604179 0.647050 0.078 Uiso 0.367(14) 1 calc R U P A 2
H16E H 0.554359 0.656026 0.684128 0.078 Uiso 0.367(14) 1 calc R U P A 2
H16F H 0.617184 0.614691 0.750869 0.078 Uiso 0.367(14) 1 calc R U P A 2
C17C C 0.4426(17) 0.6166(9) 0.7714(14) 0.040(2) Uani 0.367(14) 1 d . U P A 2
H17D H 0.440117 0.653202 0.764303 0.061 Uiso 0.367(14) 1 calc R U P A 2
H17E H 0.379757 0.604177 0.770337 0.061 Uiso 0.367(14) 1 calc R U P A 2
H17F H 0.490995 0.607731 0.827837 0.061 Uiso 0.367(14) 1 calc R U P A 2
C18A C -0.0173(4) 0.5484(2) 0.4290(4) 0.0225(11) Uani 1 1 d . . . . .
H18A H -0.038556 0.569597 0.469603 0.027 Uiso 1 1 calc R U . . .
H18B H -0.075006 0.536321 0.381602 0.027 Uiso 1 1 calc R U . . .
C19A C 0.0446(4) 0.5794(2) 0.3891(3) 0.0220(11) Uani 1 1 d . . . . .
H19A H 0.006637 0.606781 0.351872 0.026 Uiso 1 1 calc R U . . .
H19B H 0.099504 0.594418 0.435964 0.026 Uiso 1 1 calc R U . . .
C20A C 0.0062(3) 0.6042(2) 0.1917(3) 0.0194(10) Uani 1 1 d . . . . .
C21A C 0.0084(4) 0.6579(2) 0.1907(4) 0.0214(11) Uani 1 1 d . . . . .
C22A C -0.0663(4) 0.6820(2) 0.1251(4) 0.0254(12) Uani 1 1 d . . . . .
H22A H -0.065216 0.717707 0.121742 0.030 Uiso 1 1 calc R U . . .
C23A C -0.1415(4) 0.6566(2) 0.0650(4) 0.0264(12) Uani 1 1 d . . . . .
C24A C -0.1451(4) 0.6049(2) 0.0742(4) 0.0241(11) Uani 1 1 d . . . . .
H24A H -0.198655 0.587205 0.035982 0.029 Uiso 1 1 calc R U . . .
C25A C -0.0739(4) 0.5774(2) 0.1367(3) 0.0202(10) Uani 1 1 d . . . . .
C26A C 0.0839(4) 0.6911(2) 0.2537(4) 0.0274(12) Uani 1 1 d . . . . .
H26A H 0.124832 0.669180 0.302202 0.033 Uiso 1 1 calc R U . . .
C27A C 0.0376(5) 0.7315(3) 0.2956(5) 0.0439(17) Uani 1 1 d . . . . .
H27A H 0.087441 0.748174 0.343647 0.066 Uiso 1 1 calc R U . . .
H27B H -0.008804 0.715519 0.318793 0.066 Uiso 1 1 calc R U . . .
H27C H 0.004765 0.756394 0.250834 0.066 Uiso 1 1 calc R U . . .
C28A C 0.1485(5) 0.7152(3) 0.2084(5) 0.0403(15) Uani 1 1 d . . . . .
H28A H 0.192399 0.738848 0.248972 0.060 Uiso 1 1 calc R U . . .
H28B H 0.109174 0.733312 0.155754 0.060 Uiso 1 1 calc R U . . .
H28C H 0.185636 0.689038 0.191317 0.060 Uiso 1 1 calc R U . . .
C29A C -0.2179(4) 0.6849(2) -0.0083(4) 0.0356(14) Uani 1 1 d . . . . .
H29A H -0.207369 0.721651 0.004388 0.043 Uiso 1 1 calc R U . . .
C30A C -0.2070(5) 0.6755(3) -0.0977(5) 0.062(2) Uani 1 1 d . . . . .
H30A H -0.256520 0.694169 -0.143028 0.093 Uiso 1 1 calc R U . . .
H30B H -0.213957 0.639434 -0.111150 0.093 Uiso 1 1 calc R U . . .
H30C H -0.143520 0.686781 -0.096552 0.093 Uiso 1 1 calc R U . . .
C31A C -0.3190(4) 0.6726(3) -0.0091(4) 0.0350(14) Uani 1 1 d . . . . .
H31A H -0.324967 0.681442 0.047999 0.052 Uiso 1 1 calc R U . . .
H31B H -0.331382 0.636597 -0.020112 0.052 Uiso 1 1 calc R U . . .
H31C H -0.365677 0.691999 -0.055762 0.052 Uiso 1 1 calc R U . . .
C32A C -0.0904(3) 0.5210(2) 0.1398(3) 0.0213(10) Uani 1 1 d . . . . .
H32A H -0.038357 0.506859 0.191499 0.026 Uiso 1 1 calc R U . . .
C33A C -0.1873(4) 0.5110(2) 0.1539(4) 0.0339(14) Uani 1 1 d . . . . .
H33A H -0.194323 0.474880 0.162289 0.051 Uiso 1 1 calc R U . . .
H33B H -0.239794 0.522537 0.102138 0.051 Uiso 1 1 calc R U . . .
H33C H -0.189278 0.529314 0.206143 0.051 Uiso 1 1 calc R U . . .
C34A C -0.0860(4) 0.4943(2) 0.0567(4) 0.0296(13) Uani 1 1 d . . . . .
H34A H -0.093043 0.457973 0.062749 0.044 Uiso 1 1 calc R U . . .
H34B H -0.024262 0.501348 0.049013 0.044 Uiso 1 1 calc R U . . .
H34C H -0.138065 0.506644 0.005357 0.044 Uiso 1 1 calc R U . . .
C35A C -0.0238(4) 0.4606(2) 0.4753(4) 0.0246(12) Uani 1 1 d . . . . .
H35A H -0.085620 0.471506 0.480856 0.030 Uiso 1 1 calc R U . . .
H35B H 0.008447 0.438143 0.525505 0.030 Uiso 1 1 calc R U . . .
C36A C -0.0417(4) 0.4326(2) 0.3894(3) 0.0228(11) Uani 1 1 d . . . . .
H36A H -0.080379 0.402067 0.388128 0.027 Uiso 1 1 calc R U . . .
H36B H -0.076774 0.454334 0.339044 0.027 Uiso 1 1 calc R U . . .
C37A C -0.0210(4) 0.3286(2) 0.3139(3) 0.0219(10) Uani 1 1 d . . . . .
C38A C -0.1163(4) 0.3228(2) 0.2552(4) 0.0277(11) Uani 1 1 d . . . . .
C39A C -0.1635(4) 0.2785(2) 0.2603(4) 0.0286(12) Uani 1 1 d . . . . .
H39A H -0.226469 0.273745 0.219934 0.034 Uiso 1 1 calc R U . . .
C40A C -0.1244(4) 0.2410(2) 0.3207(4) 0.0284(11) Uani 1 1 d . . . . .
C41A C -0.0330(4) 0.2495(2) 0.3810(4) 0.0278(11) Uani 1 1 d . . . . .
H41A H -0.005765 0.224710 0.424646 0.033 Uiso 1 1 calc R U . . .
C42A C 0.0204(4) 0.2928(2) 0.3803(4) 0.0237(11) Uani 1 1 d . . . . .
C43A C -0.1714(4) 0.3618(2) 0.1878(4) 0.0405(16) Uani 1 1 d . . . . .
H43A H -0.136619 0.394435 0.205015 0.061 Uiso 0.49(2) 1 calc R U P B 1
H43B H -0.143306 0.395676 0.207964 0.061 Uiso 0.51(2) 1 calc R U P B 2
C44A C -0.2769(11) 0.3685(6) 0.2022(13) 0.035(2) Uani 0.49(2) 1 d . U P B 1
H44A H -0.267038 0.374460 0.264681 0.052 Uiso 0.49(2) 1 calc R U P B 1
H44B H -0.310990 0.397148 0.167390 0.052 Uiso 0.49(2) 1 calc R U P B 1
H44C H -0.314887 0.337823 0.182932 0.052 Uiso 0.49(2) 1 calc R U P B 1
C45A C -0.1799(13) 0.3532(7) 0.1007(11) 0.033(2) Uani 0.49(2) 1 d . U P B 1
H45A H -0.216448 0.380627 0.064072 0.050 Uiso 0.49(2) 1 calc R U P B 1
H45B H -0.115898 0.351641 0.095174 0.050 Uiso 0.49(2) 1 calc R U P B 1
H45C H -0.213238 0.321238 0.081262 0.050 Uiso 0.49(2) 1 calc R U P B 1
C44C C -0.2755(10) 0.3646(6) 0.1685(11) 0.035(2) Uani 0.51(2) 1 d . U P B 2
H44D H -0.302252 0.390967 0.124560 0.052 Uiso 0.51(2) 1 calc R U P B 2
H44E H -0.304687 0.332209 0.145481 0.052 Uiso 0.51(2) 1 calc R U P B 2
H44F H -0.289127 0.372672 0.222649 0.052 Uiso 0.51(2) 1 calc R U P B 2
C45C C -0.1519(12) 0.3477(6) 0.0922(10) 0.033(2) Uani 0.51(2) 1 d . U P B 2
H45D H -0.082839 0.345496 0.102893 0.050 Uiso 0.51(2) 1 calc R U P B 2
H45E H -0.182088 0.315348 0.069766 0.050 Uiso 0.51(2) 1 calc R U P B 2
H45F H -0.179690 0.374077 0.048613 0.050 Uiso 0.51(2) 1 calc R U P B 2
C46A C -0.1824(4) 0.1945(2) 0.3243(4) 0.0353(13) Uani 1 1 d . . . . .
H46A H -0.229614 0.189317 0.263873 0.042 Uiso 1 1 calc R U . . .
C47A C -0.2400(6) 0.2043(3) 0.3864(6) 0.063(2) Uani 1 1 d . . . . .
H47A H -0.277900 0.235083 0.368188 0.094 Uiso 1 1 calc R U . . .
H47B H -0.195961 0.208204 0.446787 0.094 Uiso 1 1 calc R U . . .
H47C H -0.283053 0.175827 0.383754 0.094 Uiso 1 1 calc R U . . .
C48A C -0.1237(5) 0.1470(2) 0.3488(5) 0.0492(16) Uani 1 1 d . . . . .
H48A H -0.166631 0.117907 0.340221 0.074 Uiso 1 1 calc R U . . .
H48B H -0.082828 0.148748 0.410698 0.074 Uiso 1 1 calc R U . . .
H48C H -0.083567 0.143412 0.311390 0.074 Uiso 1 1 calc R U . . .
C49A C 0.1180(4) 0.2978(2) 0.4521(4) 0.0276(12) Uani 1 1 d . . . . .
H49A H 0.141100 0.332994 0.450284 0.033 Uiso 1 1 calc R U . . .
C50A C 0.1901(4) 0.2620(2) 0.4329(4) 0.0342(13) Uani 1 1 d . . . . .
H50A H 0.253305 0.266499 0.477739 0.051 Uiso 1 1 calc R U . . .
H50B H 0.194235 0.269575 0.374611 0.051 Uiso 1 1 calc R U . . .
H50C H 0.168946 0.227170 0.434042 0.051 Uiso 1 1 calc R U . . .
C51A C 0.1121(5) 0.2886(3) 0.5441(4) 0.0383(14) Uani 1 1 d . . . . .
H51A H 0.175135 0.294566 0.588408 0.057 Uiso 1 1 calc R U . . .
H51B H 0.092424 0.253801 0.548483 0.057 Uiso 1 1 calc R U . . .
H51C H 0.065140 0.311660 0.554308 0.057 Uiso 1 1 calc R U . . .
Co1B Co 0.37151(4) 0.52628(2) 0.09407(4) 0.01564(13) Uani 1 1 d . . . . .
Na1B Na 0.14278(15) 0.44082(8) 0.17196(13) 0.0225(4) Uani 1 1 d . . . . .
S1B S 0.40289(8) 0.44331(5) 0.24670(8) 0.0159(2) Uani 1 1 d . . . . .
S2B S 0.18230(8) 0.47863(5) -0.03055(7) 0.0182(2) Uani 1 1 d . . . . .
S3B S 0.46418(9) 0.62768(5) 0.18396(8) 0.0203(2) Uani 1 1 d . . . . .
O1B O 0.3919(2) 0.48473(14) 0.3019(2) 0.0179(7) Uani 1 1 d . . . . .
O2B O 0.3199(2) 0.41050(14) 0.2205(2) 0.0200(7) Uani 1 1 d . . . . .
O3B O 0.2004(3) 0.42581(15) -0.0430(2) 0.0273(8) Uani 1 1 d . . . . .
O4B O 0.1549(2) 0.48768(14) 0.0470(2) 0.0213(7) Uani 1 1 d . . . . .
O5B O 0.3680(3) 0.64796(14) 0.1716(3) 0.0238(8) Uani 1 1 d . . . . .
O6B O 0.5087(3) 0.60741(15) 0.2718(2) 0.0269(8) Uani 1 1 d . . . . .
O7B O 0.2863(2) 0.55752(14) 0.1635(2) 0.0207(8) Uani 1 1 d . . . . .
N1B N 0.4655(3) 0.49923(17) 0.0192(3) 0.0193(9) Uani 1 1 d . . . . .
N2B N 0.4300(3) 0.46588(16) 0.1674(3) 0.0175(9) Uani 1 1 d . . . . .
N3B N 0.2704(3) 0.51397(18) -0.0235(3) 0.0195(9) Uani 1 1 d . . . . .
N4B N 0.4561(3) 0.58876(16) 0.1081(3) 0.0187(9) Uani 1 1 d . . . . .
C1B C 0.5247(4) 0.4577(2) 0.0722(3) 0.0212(11) Uani 1 1 d . . . . .
H1BA H 0.582500 0.471720 0.117029 0.025 Uiso 1 1 calc R U . . .
H1BB H 0.545653 0.434910 0.033437 0.025 Uiso 1 1 calc R U . . .
C2B C 0.4651(4) 0.4289(2) 0.1169(3) 0.0221(11) Uani 1 1 d . . . . .
H2BA H 0.410568 0.412020 0.072441 0.027 Uiso 1 1 calc R U . . .
H2BB H 0.504707 0.402923 0.156796 0.027 Uiso 1 1 calc R U . . .
C3B C 0.5054(3) 0.40723(19) 0.3124(3) 0.0162(9) Uani 1 1 d . . . . .
C4B C 0.5866(3) 0.4345(2) 0.3642(3) 0.0191(10) Uani 1 1 d . . . . .
C5B C 0.6602(4) 0.4084(2) 0.4261(3) 0.0223(11) Uani 1 1 d . . . . .
H5BA H 0.714438 0.426634 0.461823 0.027 Uiso 1 1 calc R U . . .
C6B C 0.6575(4) 0.3567(2) 0.4377(3) 0.0222(11) Uani 1 1 d . . . . .
C7B C 0.5814(4) 0.3307(2) 0.3802(4) 0.0241(11) Uani 1 1 d . . . . .
H7BA H 0.580843 0.295080 0.384293 0.029 Uiso 1 1 calc R U . . .
C8B C 0.5044(4) 0.3546(2) 0.3157(3) 0.0192(10) Uani 1 1 d . . . . .
C9B C 0.6011(4) 0.4914(2) 0.3582(4) 0.0233(11) Uani 1 1 d . . . . .
H9BA H 0.547411 0.504465 0.306746 0.028 Uiso 1 1 calc R U . . .
C10B C 0.5975(5) 0.5188(2) 0.4405(4) 0.0377(15) Uani 1 1 d . . . . .
H10D H 0.602461 0.555105 0.432741 0.057 Uiso 1 1 calc R U . . .
H10E H 0.650992 0.507540 0.491697 0.057 Uiso 1 1 calc R U . . .
H10F H 0.536765 0.511184 0.449945 0.057 Uiso 1 1 calc R U . . .
C11B C 0.6956(4) 0.5022(3) 0.3412(5) 0.0406(16) Uani 1 1 d . . . . .
H11D H 0.701125 0.538443 0.332498 0.061 Uiso 1 1 calc R U . . .
H11E H 0.696228 0.484113 0.288316 0.061 Uiso 1 1 calc R U . . .
H11F H 0.749632 0.491023 0.391891 0.061 Uiso 1 1 calc R U . . .
C12B C 0.7359(4) 0.3290(2) 0.5085(4) 0.0265(12) Uani 1 1 d . . . . .
H12B H 0.719848 0.292303 0.503608 0.032 Uiso 1 1 calc R U . . .
C13B C 0.7405(4) 0.3469(3) 0.6006(4) 0.0415(15) Uani 1 1 d . . . . .
H13D H 0.792141 0.329109 0.645375 0.062 Uiso 1 1 calc R U . . .
H13E H 0.679294 0.339898 0.609469 0.062 Uiso 1 1 calc R U . . .
H13F H 0.753090 0.383192 0.605780 0.062 Uiso 1 1 calc R U . . .
C14B C 0.8340(4) 0.3356(2) 0.4959(4) 0.0311(13) Uani 1 1 d . . . . .
H14D H 0.882030 0.315166 0.539531 0.047 Uiso 1 1 calc R U . . .
H14E H 0.852892 0.371099 0.503826 0.047 Uiso 1 1 calc R U . . .
H14F H 0.829616 0.324758 0.436499 0.047 Uiso 1 1 calc R U . . .
C15B C 0.4282(4) 0.3202(2) 0.2539(4) 0.0248(11) Uani 1 1 d . . . . .
H15C H 0.386798 0.341139 0.204164 0.030 Uiso 1 1 calc R U . . .
C16B C 0.4746(5) 0.2786(3) 0.2148(5) 0.0398(16) Uani 1 1 d . . . . .
H16G H 0.424280 0.258328 0.173280 0.060 Uiso 1 1 calc R U . . .
H16H H 0.514345 0.257096 0.262310 0.060 Uiso 1 1 calc R U . . .
H16I H 0.514554 0.294034 0.183811 0.060 Uiso 1 1 calc R U . . .
C17B C 0.3643(5) 0.2968(3) 0.3019(5) 0.0392(15) Uani 1 1 d . . . . .
H17G H 0.334911 0.323631 0.326115 0.059 Uiso 1 1 calc R U . . .
H17H H 0.403191 0.275275 0.349901 0.059 Uiso 1 1 calc R U . . .
H17I H 0.313864 0.276608 0.260298 0.059 Uiso 1 1 calc R U . . .
C18B C 0.4025(3) 0.4803(2) -0.0677(3) 0.0224(10) Uani 1 1 d . . . . .
H18C H 0.388505 0.444196 -0.062857 0.027 Uiso 1 1 calc R U . . .
H18D H 0.435625 0.483756 -0.111709 0.027 Uiso 1 1 calc R U . . .
C19B C 0.3092(4) 0.5101(2) -0.0976(3) 0.0243(11) Uani 1 1 d . . . . .
H19C H 0.320996 0.544155 -0.116616 0.029 Uiso 1 1 calc R U . . .
H19D H 0.262041 0.492989 -0.148265 0.029 Uiso 1 1 calc R U . . .
C20B C 0.0834(4) 0.4999(2) -0.1249(3) 0.0223(11) Uani 1 1 d . . . . .
C21B C 0.0292(4) 0.4670(2) -0.1930(4) 0.0270(12) Uani 1 1 d . . . . .
C22B C -0.0464(4) 0.4879(3) -0.2604(4) 0.0388(15) Uani 1 1 d . . . . .
H22B H -0.083009 0.466282 -0.306213 0.047 Uiso 1 1 calc R U . . .
C23B C -0.0712(5) 0.5372(3) -0.2648(4) 0.0474(18) Uani 1 1 d . . . . .
C24B C -0.0172(4) 0.5693(3) -0.1980(4) 0.0373(14) Uani 1 1 d . . . . .
H24B H -0.033129 0.604067 -0.200887 0.045 Uiso 1 1 calc R U . . .
C25B C 0.0598(4) 0.5516(2) -0.1270(4) 0.0260(12) Uani 1 1 d . . . . .
C26B C 0.0435(4) 0.4102(2) -0.1984(4) 0.0306(13) Uani 1 1 d . . . . .
H26B H 0.110960 0.402499 -0.161113 0.037 Uiso 1 1 calc R U . . .
C27B C -0.0223(5) 0.3821(2) -0.1583(4) 0.0459(15) Uani 1 1 d . . . . .
H27D H -0.011378 0.345837 -0.160188 0.069 Uiso 1 1 calc R U . . .
H27E H -0.089285 0.389760 -0.192115 0.069 Uiso 1 1 calc R U . . .
H27F H -0.008465 0.392788 -0.097060 0.069 Uiso 1 1 calc R U . . .
C28B C 0.0298(5) 0.3903(3) -0.2915(4) 0.0456(16) Uani 1 1 d . . . . .
H28D H 0.067847 0.410646 -0.318470 0.068 Uiso 1 1 calc R U . . .
H28E H -0.038127 0.392442 -0.327395 0.068 Uiso 1 1 calc R U . . .
H28F H 0.050837 0.355175 -0.287866 0.068 Uiso 1 1 calc R U . . .
C29B C -0.1597(6) 0.5561(3) -0.3401(5) 0.066(2) Uani 1 1 d . . . . .
H29C H -0.159586 0.535641 -0.392201 0.099 Uiso 0.742(12) 1 calc R U P C 1
H29D H -0.181129 0.521232 -0.360736 0.099 Uiso 0.258(12) 1 calc R U P C 2
C30B C -0.2524(7) 0.5380(4) -0.3207(6) 0.052(2) Uani 0.742(12) 1 d . U P C 1
H30D H -0.245223 0.502521 -0.303043 0.078 Uiso 0.742(12) 1 calc R U P C 1
H30E H -0.261034 0.558320 -0.273061 0.078 Uiso 0.742(12) 1 calc R U P C 1
H30F H -0.308447 0.541874 -0.373925 0.078 Uiso 0.742(12) 1 calc R U P C 1
C31B C -0.1541(10) 0.6077(5) -0.3675(9) 0.088(4) Uani 0.742(12) 1 d . U P C 1
H31D H -0.213161 0.616364 -0.415275 0.132 Uiso 0.742(12) 1 calc R U P C 1
H31E H -0.146193 0.630358 -0.317474 0.132 Uiso 0.742(12) 1 calc R U P C 1
H31F H -0.099193 0.611345 -0.388283 0.132 Uiso 0.742(12) 1 calc R U P C 1
C30D C -0.236(2) 0.5654(14) -0.322(2) 0.052(2) Uani 0.258(12) 1 d . U P C 2
H30G H -0.228001 0.552796 -0.262321 0.078 Uiso 0.258(12) 1 calc R U P C 2
H30H H -0.246815 0.601788 -0.323546 0.078 Uiso 0.258(12) 1 calc R U P C 2
H30I H -0.290523 0.548686 -0.364505 0.078 Uiso 0.258(12) 1 calc R U P C 2
C31D C -0.150(3) 0.5674(16) -0.408(3) 0.088(4) Uani 0.258(12) 1 d . U P C 2
H31G H -0.086539 0.556624 -0.407505 0.132 Uiso 0.258(12) 1 calc R U P C 2
H31H H -0.199532 0.550826 -0.456204 0.132 Uiso 0.258(12) 1 calc R U P C 2
H31I H -0.155825 0.603929 -0.415245 0.132 Uiso 0.258(12) 1 calc R U P C 2
C32B C 0.1117(4) 0.5908(2) -0.0583(4) 0.0301(13) Uani 1 1 d . . . . .
H32B H 0.159306 0.572706 -0.008174 0.036 Uiso 1 1 calc R U . . .
C33B C 0.0432(5) 0.6186(3) -0.0223(5) 0.0467(17) Uani 1 1 d . . . . .
H33D H 0.079405 0.641616 0.024454 0.070 Uiso 1 1 calc R U . . .
H33E H 0.008356 0.594343 0.001614 0.070 Uiso 1 1 calc R U . . .
H33F H -0.002598 0.637859 -0.069827 0.070 Uiso 1 1 calc R U . . .
C34B C 0.1669(5) 0.6278(3) -0.0972(5) 0.0491(17) Uani 1 1 d . . . . .
H34D H 0.209420 0.609013 -0.121476 0.074 Uiso 1 1 calc R U . . .
H34E H 0.205127 0.650475 -0.050741 0.074 Uiso 1 1 calc R U . . .
H34F H 0.121373 0.647529 -0.144072 0.074 Uiso 1 1 calc R U . . .
C35B C 0.5237(4) 0.5430(2) 0.0132(4) 0.0228(11) Uani 1 1 d . . . . .
H35C H 0.487803 0.563915 -0.038147 0.027 Uiso 1 1 calc R U . . .
H35D H 0.583538 0.531538 0.004332 0.027 Uiso 1 1 calc R U . . .
C36B C 0.5482(4) 0.5745(2) 0.0972(4) 0.0251(11) Uani 1 1 d . . . . .
H36C H 0.587659 0.554721 0.148500 0.030 Uiso 1 1 calc R U . . .
H36D H 0.584535 0.604957 0.091910 0.030 Uiso 1 1 calc R U . . .
C37B C 0.5338(4) 0.6804(2) 0.1668(3) 0.0225(10) Uani 1 1 d . . . . .
C38B C 0.4880(4) 0.7134(2) 0.0979(3) 0.0253(11) Uani 1 1 d . . . . .
C39B C 0.5355(4) 0.7578(2) 0.0889(4) 0.0331(13) Uani 1 1 d . . . . .
H39B H 0.503910 0.780824 0.043424 0.040 Uiso 1 1 calc R U . . .
C40B C 0.6265(5) 0.7688(2) 0.1440(4) 0.0377(14) Uani 1 1 d . . . . .
C41B C 0.6723(4) 0.7338(2) 0.2088(4) 0.0347(14) Uani 1 1 d . . . . .
H41B H 0.735874 0.740741 0.245913 0.042 Uiso 1 1 calc R U . . .
C42B C 0.6294(4) 0.6889(2) 0.2218(3) 0.0276(12) Uani 1 1 d . . . . .
C43B C 0.3895(4) 0.7051(2) 0.0272(4) 0.0302(12) Uani 1 1 d . . . . .
H43C H 0.367830 0.670358 0.035039 0.036 Uiso 1 1 calc R U . . .
C44B C 0.3155(5) 0.7421(3) 0.0395(5) 0.0490(18) Uani 1 1 d . . . . .
H44G H 0.309641 0.737206 0.097918 0.074 Uiso 1 1 calc R U . . .
H44H H 0.253268 0.736069 -0.005881 0.074 Uiso 1 1 calc R U . . .
H44I H 0.336234 0.776643 0.034474 0.074 Uiso 1 1 calc R U . . .
C45B C 0.3961(5) 0.7085(3) -0.0656(4) 0.0512(19) Uani 1 1 d . . . . .
H45G H 0.443362 0.684128 -0.071485 0.077 Uiso 1 1 calc R U . . .
H45H H 0.415870 0.742535 -0.075653 0.077 Uiso 1 1 calc R U . . .
H45I H 0.333350 0.701010 -0.109151 0.077 Uiso 1 1 calc R U . . .
C46B C 0.6765(5) 0.8172(3) 0.1309(4) 0.0512(19) Uani 1 1 d . . . . .
H46C H 0.627009 0.835464 0.082436 0.077 Uiso 0.675(14) 1 calc R U P D 1
H46D H 0.742991 0.803201 0.148842 0.077 Uiso 0.325(14) 1 calc R U P D 2
C47B C 0.700(2) 0.8510(8) 0.204(2) 0.035(6) Uani 0.675(14) 1 d . . P D 1
H47D H 0.644232 0.855222 0.223136 0.053 Uiso 0.675(14) 1 calc R U P D 1
H47E H 0.753678 0.837369 0.252202 0.053 Uiso 0.675(14) 1 calc R U P D 1
H47F H 0.718098 0.883716 0.185842 0.053 Uiso 0.675(14) 1 calc R U P D 1
C48B C 0.7520(10) 0.8085(4) 0.0977(10) 0.060(4) Uani 0.675(14) 1 d . . P D 1
H48D H 0.730633 0.785054 0.047974 0.090 Uiso 0.675(14) 1 calc R U P D 1
H48E H 0.771139 0.840396 0.077755 0.090 Uiso 0.675(14) 1 calc R U P D 1
H48F H 0.806720 0.794049 0.144115 0.090 Uiso 0.675(14) 1 calc R U P D 1
C47D C 0.694(4) 0.854(2) 0.213(5) 0.042(13) Uani 0.325(14) 1 d . . P D 2
H47G H 0.697857 0.834110 0.265964 0.064 Uiso 0.325(14) 1 calc R U P D 2
H47H H 0.753304 0.872757 0.223640 0.064 Uiso 0.325(14) 1 calc R U P D 2
H47I H 0.639863 0.877648 0.201451 0.064 Uiso 0.325(14) 1 calc R U P D 2
C48D C 0.6647(14) 0.8249(6) 0.0376(12) 0.038(5) Uani 0.325(14) 1 d . . P D 2
H48G H 0.697210 0.856006 0.030902 0.057 Uiso 0.325(14) 1 calc R U P D 2
H48H H 0.692711 0.796386 0.016099 0.057 Uiso 0.325(14) 1 calc R U P D 2
H48I H 0.596322 0.827416 0.003501 0.057 Uiso 0.325(14) 1 calc R U P D 2
C49B C 0.6900(4) 0.6523(2) 0.2919(4) 0.0315(12) Uani 1 1 d . . . . .
H49B H 0.658745 0.618516 0.279520 0.038 Uiso 1 1 calc R U . . .
C50B C 0.6905(5) 0.6687(3) 0.3826(4) 0.0487(17) Uani 1 1 d . . . . .
H50D H 0.725882 0.643996 0.426656 0.073 Uiso 1 1 calc R U . . .
H50E H 0.624450 0.671013 0.382807 0.073 Uiso 1 1 calc R U . . .
H50F H 0.721570 0.701655 0.396894 0.073 Uiso 1 1 calc R U . . .
C51B C 0.7921(5) 0.6468(3) 0.2892(6) 0.057(2) Uani 1 1 d . . . . .
H51D H 0.824055 0.618637 0.326852 0.085 Uiso 1 1 calc R U . . .
H51E H 0.827970 0.677882 0.310569 0.085 Uiso 1 1 calc R U . . .
H51F H 0.789608 0.640373 0.228523 0.085 Uiso 1 1 calc R U . . .
O2M O 0.1182(3) 0.37492(14) 0.0730(3) 0.0334(9) Uani 1 1 d . . . . .
H2MD H 0.095541 0.383911 0.012399 0.040 Uiso 1 1 calc R U . . .
C2M C 0.1327(6) 0.3227(2) 0.0914(5) 0.0545(18) Uani 1 1 d . . . . .
H2MA H 0.101245 0.303362 0.037728 0.082 Uiso 1 1 calc R U . . .
H2MB H 0.105427 0.313323 0.137042 0.082 Uiso 1 1 calc R U . . .
H2MC H 0.201598 0.315381 0.112233 0.082 Uiso 1 1 calc R U . . .
O1M O 0.4061(3) 0.64582(16) 0.4090(3) 0.0421(11) Uani 1 1 d . . . . .
H1MD H 0.464045 0.661220 0.409067 0.051 Uiso 1 1 calc R U . . .
C1M C 0.3520(6) 0.6698(3) 0.4540(5) 0.0584(19) Uani 1 1 d . . . . .
H1MA H 0.394549 0.689713 0.502552 0.088 Uiso 1 1 calc R U . . .
H1MB H 0.318945 0.644437 0.477665 0.088 Uiso 1 1 calc R U . . .
H1MC H 0.304702 0.691929 0.413424 0.088 Uiso 1 1 calc R U . . .
O1MA O 0.4083(4) 0.72689(16) 0.3025(3) 0.0534(12) Uani 1 1 d . . . . .
H1M1 H 0.400530 0.711388 0.255093 0.080 Uiso 1 1 d R U . . .
C1MA C 0.4664(7) 0.7695(3) 0.3058(6) 0.070(2) Uani 1 1 d . . . . .
H1M2 H 0.493335 0.780891 0.367006 0.106 Uiso 1 1 d R U . . .
H1M3 H 0.427918 0.796595 0.269575 0.106 Uiso 1 1 d R U . . .
H1M4 H 0.518573 0.760625 0.283617 0.106 Uiso 1 1 d R U . . .
O1MB O 0.5835(12) 0.6299(6) 0.5434(11) 0.093(5) Uani 0.4 1 d . . P . .
H1M5 H 0.548339 0.615862 0.568168 0.140 Uiso 0.4 1 d R U P . .
C1MB C 0.6003(15) 0.6827(7) 0.5734(13) 0.085(7) Uani 0.4 1 d . . P . .
H1M6 H 0.555638 0.692174 0.604095 0.127 Uiso 0.4 1 d R U P . .
H1M7 H 0.591330 0.705030 0.522852 0.127 Uiso 0.4 1 d R U P . .
H1M8 H 0.666260 0.685589 0.613826 0.127 Uiso 0.4 1 d R U P . .
H1OA H 0.228532 0.421854 0.339618 0.025(16) Uiso 1 1 d R . . . .
H2OA H 0.283732 0.466054 0.340718 0.030 Uiso 1 1 d R U . . .
H1OB H 0.223032 0.547854 0.148018 0.030 Uiso 1 1 d R U . . .
H2OB H 0.278932 0.591654 0.157618 0.07(3) Uiso 1 1 d R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Co Co 0.3494 0.9721 '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
N2A Co1A N3A 118.55(19) . .
N2A Co1A N4A 117.58(18) . .
N3A Co1A N4A 116.63(18) . .
N2A Co1A O7A 99.39(15) . .
N3A Co1A O7A 102.87(15) . .
N4A Co1A O7A 94.73(15) . .
N2A Co1A N1A 81.58(16) . .
N3A Co1A N1A 80.03(16) . .
N4A Co1A N1A 81.31(17) . .
O7A Co1A N1A 175.88(16) . .
O1M Na1A O1A 91.99(16) . .
O1M Na1A O1B 152.49(18) . .
O1A Na1A O1B 80.86(14) . .
O1M Na1A O4A 88.42(16) . .
O1A Na1A O4A 91.57(14) . .
O1B Na1A O4A 118.12(15) . .
O1M Na1A O7B 127.26(17) . .
O1A Na1A O7B 135.34(15) . .
O1B Na1A O7B 72.22(13) . .
O4A Na1A O7B 71.76(13) . .
O1M Na1A O6B 76.45(15) . .
O1A Na1A O6B 139.31(15) . .
O1B Na1A O6B 91.70(13) . .
O4A Na1A O6B 126.24(14) . .
O7B Na1A O6B 77.51(12) . .
O2A S1A O1A 116.4(3) . .
O2A S1A N2A 110.6(2) . .
O1A S1A N2A 108.1(2) . .
O2A S1A C3A 107.1(2) . .
O1A S1A C3A 107.5(2) . .
N2A S1A C3A 106.7(2) . .
O4A S2A O3A 112.1(2) . .
O4A S2A N3A 114.4(2) . .
O3A S2A N3A 108.3(2) . .
O4A S2A C20A 108.3(2) . .
O3A S2A C20A 106.0(2) . .
N3A S2A C20A 107.2(2) . .
O5A S3A O6A 111.9(2) . .
O5A S3A N4A 113.4(2) . .
O6A S3A N4A 108.3(2) . .
O5A S3A C37A 109.1(2) . .
O6A S3A C37A 107.3(2) . .
N4A S3A C37A 106.7(2) . .
O5A S3A Na1B 45.44(15) . .
O6A S3A Na1B 71.61(16) . .
N4A S3A Na1B 108.61(17) . .
C37A S3A Na1B 143.00(18) . .
S1A O1A Na1A 152.5(3) . .
S2A O3A Na1B 152.7(2) . .
S2A O4A Na1A 125.1(2) . .
S3A O5A Na1B 110.2(2) . .
Co1A O7A Na1B 114.42(15) . .
Co1A O7A H1OA 111.2 . .
Na1B O7A H1OA 83.6 . .
Co1A O7A H2OA 127.2 . .
Na1B O7A H2OA 102.2 . .
H1OA O7A H2OA 109.5 . .
C18A N1A C1A 111.6(4) . .
C18A N1A C35A 112.9(4) . .
C1A N1A C35A 112.7(4) . .
C18A N1A Co1A 106.7(3) . .
C1A N1A Co1A 107.0(3) . .
C35A N1A Co1A 105.4(3) . .
C2A N2A S1A 116.3(4) . .
C2A N2A Co1A 111.2(3) . .
S1A N2A Co1A 119.8(2) . .
C19A N3A S2A 115.8(4) . .
C19A N3A Co1A 111.3(3) . .
S2A N3A Co1A 126.3(2) . .
C36A N4A S3A 115.9(3) . .
C36A N4A Co1A 108.9(3) . .
S3A N4A Co1A 119.3(2) . .
N1A C1A C2A 110.0(4) . .
N1A C1A H1AA 109.7 . .
C2A C1A H1AA 109.7 . .
N1A C1A H1AB 109.7 . .
C2A C1A H1AB 109.7 . .
H1AA C1A H1AB 108.2 . .
N2A C2A C1A 110.2(4) . .
N2A C2A H2AA 109.6 . .
C1A C2A H2AA 109.6 . .
N2A C2A H2AB 109.6 . .
C1A C2A H2AB 109.6 . .
H2AA C2A H2AB 108.1 . .
C4A C3A C8A 120.0(5) . .
C4A C3A S1A 117.6(4) . .
C8A C3A S1A 122.3(4) . .
C5A C4A C3A 119.2(5) . .
C5A C4A C9A 115.8(5) . .
C3A C4A C9A 125.0(5) . .
C6A C5A C4A 122.4(6) . .
C6A C5A H5AA 118.8 . .
C4A C5A H5AA 118.8 . .
C5A C6A C7A 117.4(5) . .
C5A C6A C12A 121.4(5) . .
C7A C6A C12A 121.2(5) . .
C6A C7A C8A 123.2(6) . .
C6A C7A H7AA 118.4 . .
C8A C7A H7AA 118.4 . .
C7A C8A C3A 117.3(5) . .
C7A C8A C15A 117.8(5) . .
C3A C8A C15A 124.8(5) . .
C10A C9A C4A 113.2(4) . .
C10A C9A C11A 109.3(5) . .
C4A C9A C11A 110.5(5) . .
C10A C9A H9AA 107.9 . .
C4A C9A H9AA 107.9 . .
C11A C9A H9AA 107.9 . .
C9A C10A H10A 109.5 . .
C9A C10A H10B 109.5 . .
H10A C10A H10B 109.5 . .
C9A C10A H10C 109.5 . .
H10A C10A H10C 109.5 . .
H10B C10A H10C 109.5 . .
C9A C11A H11A 109.5 . .
C9A C11A H11B 109.5 . .
H11A C11A H11B 109.5 . .
C9A C11A H11C 109.5 . .
H11A C11A H11C 109.5 . .
H11B C11A H11C 109.5 . .
C14A C12A C13A 110.0(6) . .
C14A C12A C6A 110.4(5) . .
C13A C12A C6A 112.1(5) . .
C14A C12A H12A 108.1 . .
C13A C12A H12A 108.1 . .
C6A C12A H12A 108.1 . .
C12A C13A H13A 109.5 . .
C12A C13A H13B 109.5 . .
H13A C13A H13B 109.5 . .
C12A C13A H13C 109.5 . .
H13A C13A H13C 109.5 . .
H13B C13A H13C 109.5 . .
C12A C14A H14A 109.5 . .
C12A C14A H14B 109.5 . .
H14A C14A H14B 109.5 . .
C12A C14A H14C 109.5 . .
H14A C14A H14C 109.5 . .
H14B C14A H14C 109.5 . .
C17C C15A C8A 118.6(10) . .
C16A C15A C8A 111.3(6) . .
C16A C15A C17A 108.6(7) . .
C8A C15A C17A 107.2(6) . .
C17C C15A C16C 110.1(12) . .
C8A C15A C16C 109.5(9) . .
C16A C15A H15A 109.9 . .
C8A C15A H15A 109.9 . .
C17A C15A H15A 109.9 . .
C17C C15A H15B 105.9 . .
C8A C15A H15B 105.9 . .
C16C C15A H15B 105.9 . .
C15A C16A H16A 109.5 . .
C15A C16A H16B 109.5 . .
H16A C16A H16B 109.5 . .
C15A C16A H16C 109.5 . .
H16A C16A H16C 109.5 . .
H16B C16A H16C 109.5 . .
C15A C17A H17A 109.5 . .
C15A C17A H17B 109.5 . .
H17A C17A H17B 109.5 . .
C15A C17A H17C 109.5 . .
H17A C17A H17C 109.5 . .
H17B C17A H17C 109.5 . .
C15A C16C H16D 109.5 . .
C15A C16C H16E 109.5 . .
H16D C16C H16E 109.5 . .
C15A C16C H16F 109.5 . .
H16D C16C H16F 109.5 . .
H16E C16C H16F 109.5 . .
C15A C17C H17D 109.5 . .
C15A C17C H17E 109.5 . .
H17D C17C H17E 109.5 . .
C15A C17C H17F 109.5 . .
H17D C17C H17F 109.5 . .
H17E C17C H17F 109.5 . .
N1A C18A C19A 110.1(4) . .
N1A C18A H18A 109.6 . .
C19A C18A H18A 109.6 . .
N1A C18A H18B 109.6 . .
C19A C18A H18B 109.6 . .
H18A C18A H18B 108.1 . .
N3A C19A C18A 105.3(4) . .
N3A C19A H19A 110.7 . .
C18A C19A H19A 110.7 . .
N3A C19A H19B 110.7 . .
C18A C19A H19B 110.7 . .
H19A C19A H19B 108.8 . .
C25A C20A C21A 121.0(5) . .
C25A C20A S2A 116.9(4) . .
C21A C20A S2A 122.0(4) . .
C22A C21A C20A 116.6(5) . .
C22A C21A C26A 117.4(5) . .
C20A C21A C26A 126.0(5) . .
C23A C22A C21A 123.6(5) . .
C23A C22A H22A 118.2 . .
C21A C22A H22A 118.2 . .
C22A C23A C24A 117.4(5) . .
C22A C23A C29A 121.0(5) . .
C24A C23A C29A 121.5(6) . .
C23A C24A C25A 123.2(5) . .
C23A C24A H24A 118.4 . .
C25A C24A H24A 118.4 . .
C24A C25A C20A 117.6(5) . .
C24A C25A C32A 116.6(5) . .
C20A C25A C32A 125.8(5) . .
C21A C26A C28A 111.4(5) . .
C21A C26A C27A 111.2(5) . .
C28A C26A C27A 110.8(5) . .
C21A C26A H26A 107.8 . .
C28A C26A H26A 107.8 . .
C27A C26A H26A 107.8 . .
C26A C27A H27A 109.5 . .
C26A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
C26A C28A H28A 109.5 . .
C26A C28A H28B 109.5 . .
H28A C28A H28B 109.5 . .
C26A C28A H28C 109.5 . .
H28A C28A H28C 109.5 . .
H28B C28A H28C 109.5 . .
C30A C29A C31A 111.6(6) . .
C30A C29A C23A 111.4(5) . .
C31A C29A C23A 111.9(5) . .
C30A C29A H29A 107.2 . .
C31A C29A H29A 107.2 . .
C23A C29A H29A 107.2 . .
C29A C30A H30A 109.5 . .
C29A C30A H30B 109.5 . .
H30A C30A H30B 109.5 . .
C29A C30A H30C 109.5 . .
H30A C30A H30C 109.5 . .
H30B C30A H30C 109.5 . .
C29A C31A H31A 109.5 . .
C29A C31A H31B 109.5 . .
H31A C31A H31B 109.5 . .
C29A C31A H31C 109.5 . .
H31A C31A H31C 109.5 . .
H31B C31A H31C 109.5 . .
C25A C32A C34A 111.9(4) . .
C25A C32A C33A 109.8(4) . .
C34A C32A C33A 111.0(5) . .
C25A C32A H32A 108.0 . .
C34A C32A H32A 108.0 . .
C33A C32A H32A 108.0 . .
C32A C33A H33A 109.5 . .
C32A C33A H33B 109.5 . .
H33A C33A H33B 109.5 . .
C32A C33A H33C 109.5 . .
H33A C33A H33C 109.5 . .
H33B C33A H33C 109.5 . .
C32A C34A H34A 109.5 . .
C32A C34A H34B 109.5 . .
H34A C34A H34B 109.5 . .
C32A C34A H34C 109.5 . .
H34A C34A H34C 109.5 . .
H34B C34A H34C 109.5 . .
N1A C35A C36A 109.3(4) . .
N1A C35A H35A 109.8 . .
C36A C35A H35A 109.8 . .
N1A C35A H35B 109.8 . .
C36A C35A H35B 109.8 . .
H35A C35A H35B 108.3 . .
N4A C36A C35A 107.1(4) . .
N4A C36A H36A 110.3 . .
C35A C36A H36A 110.3 . .
N4A C36A H36B 110.3 . .
C35A C36A H36B 110.3 . .
H36A C36A H36B 108.5 . .
C42A C37A C38A 121.0(5) . .
C42A C37A S3A 117.5(4) . .
C38A C37A S3A 121.5(4) . .
C39A C38A C37A 117.6(5) . .
C39A C38A C43A 117.3(5) . .
C37A C38A C43A 125.1(5) . .
C40A C39A C38A 123.7(5) . .
C40A C39A H39A 118.2 . .
C38A C39A H39A 118.2 . .
C39A C40A C41A 117.1(5) . .
C39A C40A C46A 120.4(5) . .
C41A C40A C46A 122.4(5) . .
C40A C41A C42A 123.2(5) . .
C40A C41A H41A 118.4 . .
C42A C41A H41A 118.4 . .
C41A C42A C37A 117.3(5) . .
C41A C42A C49A 117.4(5) . .
C37A C42A C49A 125.4(5) . .
C45A C43A C38A 117.1(9) . .
C44C C43A C38A 117.5(8) . .
C44C C43A C45C 107.5(8) . .
C38A C43A C45C 106.4(7) . .
C45A C43A C44A 112.6(9) . .
C38A C43A C44A 106.2(7) . .
C45A C43A H43A 106.8 . .
C38A C43A H43A 106.8 . .
C44A C43A H43A 106.8 . .
C44C C43A H43B 108.4 . .
C38A C43A H43B 108.4 . .
C45C C43A H43B 108.4 . .
C43A C44A H44A 109.5 . .
C43A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C43A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C43A C45A H45A 109.5 . .
C43A C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
C43A C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
C43A C44C H44D 109.5 . .
C43A C44C H44E 109.5 . .
H44D C44C H44E 109.5 . .
C43A C44C H44F 109.5 . .
H44D C44C H44F 109.5 . .
H44E C44C H44F 109.5 . .
C43A C45C H45D 109.5 . .
C43A C45C H45E 109.5 . .
H45D C45C H45E 109.5 . .
C43A C45C H45F 109.5 . .
H45D C45C H45F 109.5 . .
H45E C45C H45F 109.5 . .
C48A C46A C40A 114.1(5) . .
C48A C46A C47A 111.6(6) . .
C40A C46A C47A 109.2(5) . .
C48A C46A H46A 107.2 . .
C40A C46A H46A 107.2 . .
C47A C46A H46A 107.2 . .
C46A C47A H47A 109.5 . .
C46A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C46A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C46A C48A H48A 109.5 . .
C46A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C46A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C42A C49A C51A 112.1(5) . .
C42A C49A C50A 109.9(5) . .
C51A C49A C50A 111.2(5) . .
C42A C49A H49A 107.8 . .
C51A C49A H49A 107.8 . .
C50A C49A H49A 107.8 . .
C49A C50A H50A 109.5 . .
C49A C50A H50B 109.5 . .
H50A C50A H50B 109.5 . .
C49A C50A H50C 109.5 . .
H50A C50A H50C 109.5 . .
H50B C50A H50C 109.5 . .
C49A C51A H51A 109.5 . .
C49A C51A H51B 109.5 . .
H51A C51A H51B 109.5 . .
C49A C51A H51C 109.5 . .
H51A C51A H51C 109.5 . .
H51B C51A H51C 109.5 . .
N2B Co1B N3B 117.59(19) . .
N2B Co1B N4B 117.08(18) . .
N3B Co1B N4B 118.18(18) . .
N2B Co1B O7B 102.66(15) . .
N3B Co1B O7B 100.02(15) . .
N4B Co1B O7B 94.18(15) . .
N2B Co1B N1B 80.59(16) . .
N3B Co1B N1B 80.92(16) . .
N4B Co1B N1B 81.58(17) . .
O7B Co1B N1B 175.56(16) . .
O2M Na1B O3A 149.51(16) . .
O2M Na1B O4B 81.72(14) . .
O3A Na1B O4B 74.23(13) . .
O2M Na1B O5A 87.47(15) . .
O3A Na1B O5A 97.39(14) . .
O4B Na1B O5A 136.99(15) . .
O2M Na1B O7A 136.90(16) . .
O3A Na1B O7A 73.58(13) . .
O4B Na1B O7A 130.66(15) . .
O5A Na1B O7A 83.59(13) . .
O2M Na1B O2B 83.38(15) . .
O3A Na1B O2B 116.17(14) . .
O4B Na1B O2B 93.69(13) . .
O5A Na1B O2B 126.34(15) . .
O7A Na1B O2B 68.94(12) . .
O2M Na1B S3A 94.91(12) . .
O3A Na1B S3A 101.84(10) . .
O4B Na1B S3A 161.28(12) . .
O5A Na1B S3A 24.35(9) . .
O7A Na1B S3A 62.83(9) . .
O2B Na1B S3A 104.25(10) . .
O2M Na1B H1OA 118.3 . .
O3A Na1B H1OA 92.0 . .
O4B Na1B H1OA 144.1 . .
O5A Na1B H1OA 76.7 . .
O7A Na1B H1OA 18.9 . .
O2B Na1B H1OA 62.4 . .
S3A Na1B H1OA 53.0 . .
O2B S1B O1B 112.1(2) . .
O2B S1B N2B 114.3(2) . .
O1B S1B N2B 108.4(2) . .
O2B S1B C3B 108.4(2) . .
O1B S1B C3B 106.6(2) . .
N2B S1B C3B 106.6(2) . .
O4B S2B O3B 113.2(2) . .
O4B S2B N3B 107.3(2) . .
O3B S2B N3B 113.5(2) . .
O4B S2B C20B 106.8(2) . .
O3B S2B C20B 108.7(3) . .
N3B S2B C20B 107.0(2) . .
O6B S3B O5B 111.9(2) . .
O6B S3B N4B 113.9(2) . .
O5B S3B N4B 108.3(2) . .
O6B S3B C37B 109.8(2) . .
O5B S3B C37B 105.6(2) . .
N4B S3B C37B 106.9(2) . .
S1B O1B Na1A 155.8(2) . .
S1B O2B Na1B 124.9(2) . .
S2B O4B Na1B 138.2(2) . .
S3B O6B Na1A 108.5(2) . .
Co1B O7B Na1A 119.10(16) . .
Co1B O7B H1OB 118.5 . .
Na1A O7B H1OB 111.1 . .
Co1B O7B H2OB 114.0 . .
Na1A O7B H2OB 88.5 . .
H1OB O7B H2OB 100.0 . .
C35B N1B C18B 113.8(4) . .
C35B N1B C1B 112.3(4) . .
C18B N1B C1B 110.7(4) . .
C35B N1B Co1B 105.2(3) . .
C18B N1B Co1B 107.9(3) . .
C1B N1B Co1B 106.4(3) . .
C2B N2B S1B 115.0(3) . .
C2B N2B Co1B 111.8(3) . .
S1B N2B Co1B 127.1(2) . .
C19B N3B S2B 115.4(4) . .
C19B N3B Co1B 113.6(3) . .
S2B N3B Co1B 120.2(2) . .
C36B N4B S3B 115.1(4) . .
C36B N4B Co1B 109.4(3) . .
S3B N4B Co1B 120.3(2) . .
N1B C1B C2B 108.8(4) . .
N1B C1B H1BA 109.9 . .
C2B C1B H1BA 109.9 . .
N1B C1B H1BB 109.9 . .
C2B C1B H1BB 109.9 . .
H1BA C1B H1BB 108.3 . .
N2B C2B C1B 106.8(4) . .
N2B C2B H2BA 110.4 . .
C1B C2B H2BA 110.4 . .
N2B C2B H2BB 110.4 . .
C1B C2B H2BB 110.4 . .
H2BA C2B H2BB 108.6 . .
C8B C3B C4B 120.5(5) . .
C8B C3B S1B 122.3(4) . .
C4B C3B S1B 117.1(4) . .
C5B C4B C3B 118.3(5) . .
C5B C4B C9B 116.4(5) . .
C3B C4B C9B 125.3(4) . .
C6B C5B C4B 122.6(5) . .
C6B C5B H5BA 118.7 . .
C4B C5B H5BA 118.7 . .
C7B C6B C5B 117.2(5) . .
C7B C6B C12B 120.7(5) . .
C5B C6B C12B 122.1(5) . .
C6B C7B C8B 123.3(5) . .
C6B C7B H7BA 118.4 . .
C8B C7B H7BA 118.4 . .
C3B C8B C7B 117.4(5) . .
C3B C8B C15B 125.8(5) . .
C7B C8B C15B 116.8(5) . .
C10B C9B C4B 111.7(4) . .
C10B C9B C11B 111.1(5) . .
C4B C9B C11B 110.5(5) . .
C10B C9B H9BA 107.8 . .
C4B C9B H9BA 107.8 . .
C11B C9B H9BA 107.8 . .
C9B C10B H10D 109.5 . .
C9B C10B H10E 109.5 . .
H10D C10B H10E 109.5 . .
C9B C10B H10F 109.5 . .
H10D C10B H10F 109.5 . .
H10E C10B H10F 109.5 . .
C9B C11B H11D 109.5 . .
C9B C11B H11E 109.5 . .
H11D C11B H11E 109.5 . .
C9B C11B H11F 109.5 . .
H11D C11B H11F 109.5 . .
H11E C11B H11F 109.5 . .
C6B C12B C13B 110.6(5) . .
C6B C12B C14B 111.4(4) . .
C13B C12B C14B 110.4(5) . .
C6B C12B H12B 108.1 . .
C13B C12B H12B 108.1 . .
C14B C12B H12B 108.1 . .
C12B C13B H13D 109.5 . .
C12B C13B H13E 109.5 . .
H13D C13B H13E 109.5 . .
C12B C13B H13F 109.5 . .
H13D C13B H13F 109.5 . .
H13E C13B H13F 109.5 . .
C12B C14B H14D 109.5 . .
C12B C14B H14E 109.5 . .
H14D C14B H14E 109.5 . .
C12B C14B H14F 109.5 . .
H14D C14B H14F 109.5 . .
H14E C14B H14F 109.5 . .
C8B C15B C17B 110.9(5) . .
C8B C15B C16B 111.2(5) . .
C17B C15B C16B 110.3(5) . .
C8B C15B H15C 108.1 . .
C17B C15B H15C 108.1 . .
C16B C15B H15C 108.1 . .
C15B C16B H16G 109.5 . .
C15B C16B H16H 109.5 . .
H16G C16B H16H 109.5 . .
C15B C16B H16I 109.5 . .
H16G C16B H16I 109.5 . .
H16H C16B H16I 109.5 . .
C15B C17B H17G 109.5 . .
C15B C17B H17H 109.5 . .
H17G C17B H17H 109.5 . .
C15B C17B H17I 109.5 . .
H17G C17B H17I 109.5 . .
H17H C17B H17I 109.5 . .
N1B C18B C19B 109.9(4) . .
N1B C18B H18C 109.7 . .
C19B C18B H18C 109.7 . .
N1B C18B H18D 109.7 . .
C19B C18B H18D 109.7 . .
H18C C18B H18D 108.2 . .
N3B C19B C18B 109.4(4) . .
N3B C19B H19C 109.8 . .
C18B C19B H19C 109.8 . .
N3B C19B H19D 109.8 . .
C18B C19B H19D 109.8 . .
H19C C19B H19D 108.2 . .
C25B C20B C21B 120.5(5) . .
C25B C20B S2B 116.5(4) . .
C21B C20B S2B 123.0(5) . .
C22B C21B C20B 117.2(6) . .
C22B C21B C26B 116.2(6) . .
C20B C21B C26B 126.6(5) . .
C23B C22B C21B 124.2(6) . .
C23B C22B H22B 117.9 . .
C21B C22B H22B 117.9 . .
C22B C23B C24B 118.3(6) . .
C22B C23B C29B 120.1(7) . .
C24B C23B C29B 121.5(7) . .
C23B C24B C25B 121.6(6) . .
C23B C24B H24B 119.2 . .
C25B C24B H24B 119.2 . .
C24B C25B C20B 118.2(6) . .
C24B C25B C32B 116.1(6) . .
C20B C25B C32B 125.7(5) . .
C27B C26B C21B 109.8(5) . .
C27B C26B C28B 110.3(5) . .
C21B C26B C28B 114.7(5) . .
C27B C26B H26B 107.3 . .
C21B C26B H26B 107.3 . .
C28B C26B H26B 107.3 . .
C26B C27B H27D 109.5 . .
C26B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C26B C28B H28D 109.5 . .
C26B C28B H28E 109.5 . .
H28D C28B H28E 109.5 . .
C26B C28B H28F 109.5 . .
H28D C28B H28F 109.5 . .
H28E C28B H28F 109.5 . .
C31D C29B C30D 123(2) . .
C31D C29B C23B 118(2) . .
C30D C29B C23B 117.5(15) . .
C31B C29B C23B 115.3(8) . .
C31B C29B C30B 119.3(9) . .
C23B C29B C30B 108.1(6) . .
C31B C29B H29C 104.1 . .
C23B C29B H29C 104.1 . .
C30B C29B H29C 104.1 . .
C31D C29B H29D 92.9 . .
C30D C29B H29D 92.9 . .
C23B C29B H29D 92.9 . .
C29B C30B H30D 109.5 . .
C29B C30B H30E 109.5 . .
H30D C30B H30E 109.5 . .
C29B C30B H30F 109.5 . .
H30D C30B H30F 109.5 . .
H30E C30B H30F 109.5 . .
C29B C31B H31D 109.5 . .
C29B C31B H31E 109.5 . .
H31D C31B H31E 109.5 . .
C29B C31B H31F 109.5 . .
H31D C31B H31F 109.5 . .
H31E C31B H31F 109.5 . .
C29B C30D H30G 109.5 . .
C29B C30D H30H 109.5 . .
H30G C30D H30H 109.5 . .
C29B C30D H30I 109.5 . .
H30G C30D H30I 109.5 . .
H30H C30D H30I 109.5 . .
C29B C31D H31G 109.5 . .
C29B C31D H31H 109.5 . .
H31G C31D H31H 109.5 . .
C29B C31D H31I 109.5 . .
H31G C31D H31I 109.5 . .
H31H C31D H31I 109.5 . .
C33B C32B C25B 111.7(5) . .
C33B C32B C34B 110.8(5) . .
C25B C32B C34B 110.4(5) . .
C33B C32B H32B 107.9 . .
C25B C32B H32B 107.9 . .
C34B C32B H32B 107.9 . .
C32B C33B H33D 109.5 . .
C32B C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
C32B C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
C32B C34B H34D 109.5 . .
C32B C34B H34E 109.5 . .
H34D C34B H34E 109.5 . .
C32B C34B H34F 109.5 . .
H34D C34B H34F 109.5 . .
H34E C34B H34F 109.5 . .
N1B C35B C36B 110.4(4) . .
N1B C35B H35C 109.6 . .
C36B C35B H35C 109.6 . .
N1B C35B H35D 109.6 . .
C36B C35B H35D 109.6 . .
H35C C35B H35D 108.1 . .
N4B C36B C35B 106.7(4) . .
N4B C36B H36C 110.4 . .
C35B C36B H36C 110.4 . .
N4B C36B H36D 110.4 . .
C35B C36B H36D 110.4 . .
H36C C36B H36D 108.6 . .
C38B C37B C42B 121.0(5) . .
C38B C37B S3B 117.1(4) . .
C42B C37B S3B 121.9(4) . .
C37B C38B C39B 118.7(5) . .
C37B C38B C43B 125.9(5) . .
C39B C38B C43B 115.3(5) . .
C40B C39B C38B 121.9(6) . .
C40B C39B H39B 119.0 . .
C38B C39B H39B 119.0 . .
C39B C40B C41B 117.9(5) . .
C39B C40B C46B 120.2(6) . .
C41B C40B C46B 121.8(6) . .
C40B C41B C42B 123.3(5) . .
C40B C41B H41B 118.3 . .
C42B C41B H41B 118.3 . .
C41B C42B C37B 116.8(5) . .
C41B C42B C49B 117.8(5) . .
C37B C42B C49B 125.3(5) . .
C45B C43B C44B 111.6(6) . .
C45B C43B C38B 111.3(5) . .
C44B C43B C38B 110.7(5) . .
C45B C43B H43C 107.7 . .
C44B C43B H43C 107.7 . .
C38B C43B H43C 107.7 . .
C43B C44B H44G 109.5 . .
C43B C44B H44H 109.5 . .
H44G C44B H44H 109.5 . .
C43B C44B H44I 109.5 . .
H44G C44B H44I 109.5 . .
H44H C44B H44I 109.5 . .
C43B C45B H45G 109.5 . .
C43B C45B H45H 109.5 . .
H45G C45B H45H 109.5 . .
C43B C45B H45I 109.5 . .
H45G C45B H45I 109.5 . .
H45H C45B H45I 109.5 . .
C48B C46B C47B 114.2(15) . .
C48B C46B C40B 113.2(7) . .
C47B C46B C40B 114.4(10) . .
C48D C46B C40B 111.0(8) . .
C48D C46B C47D 134(2) . .
C40B C46B C47D 110(2) . .
C48B C46B H46C 104.6 . .
C47B C46B H46C 104.6 . .
C40B C46B H46C 104.6 . .
C48D C46B H46D 96.9 . .
C40B C46B H46D 96.9 . .
C47D C46B H46D 96.9 . .
C46B C47B H47D 109.5 . .
C46B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C46B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C46B C48B H48D 109.5 . .
C46B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C46B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C46B C47D H47G 109.5 . .
C46B C47D H47H 109.5 . .
H47G C47D H47H 109.5 . .
C46B C47D H47I 109.5 . .
H47G C47D H47I 109.5 . .
H47H C47D H47I 109.5 . .
C46B C48D H48G 109.5 . .
C46B C48D H48H 109.5 . .
H48G C48D H48H 109.5 . .
C46B C48D H48I 109.5 . .
H48G C48D H48I 109.5 . .
H48H C48D H48I 109.5 . .
C50B C49B C51B 111.3(6) . .
C50B C49B C42B 109.8(5) . .
C51B C49B C42B 112.4(5) . .
C50B C49B H49B 107.7 . .
C51B C49B H49B 107.7 . .
C42B C49B H49B 107.7 . .
C49B C50B H50D 109.5 . .
C49B C50B H50E 109.5 . .
H50D C50B H50E 109.5 . .
C49B C50B H50F 109.5 . .
H50D C50B H50F 109.5 . .
H50E C50B H50F 109.5 . .
C49B C51B H51D 109.5 . .
C49B C51B H51E 109.5 . .
H51D C51B H51E 109.5 . .
C49B C51B H51F 109.5 . .
H51D C51B H51F 109.5 . .
H51E C51B H51F 109.5 . .
C2M O2M Na1B 128.1(4) . .
C2M O2M H2MD 115.9 . .
Na1B O2M H2MD 115.9 . .
O2M C2M H2MA 109.5 . .
O2M C2M H2MB 109.5 . .
H2MA C2M H2MB 109.5 . .
O2M C2M H2MC 109.5 . .
H2MA C2M H2MC 109.5 . .
H2MB C2M H2MC 109.5 . .
C1M O1M Na1A 123.3(4) . .
C1M O1M H1MD 118.3 . .
Na1A O1M H1MD 118.3 . .
O1M C1M H1MA 109.5 . .
O1M C1M H1MB 109.5 . .
H1MA C1M H1MB 109.5 . .
O1M C1M H1MC 109.5 . .
H1MA C1M H1MC 109.5 . .
H1MB C1M H1MC 109.5 . .
C1MA O1MA H1M1 109.0 . .
O1MA C1MA H1M2 108.9 . .
O1MA C1MA H1M3 109.9 . .
H1M2 C1MA H1M3 109.5 . .
O1MA C1MA H1M4 109.6 . .
H1M2 C1MA H1M4 109.5 . .
H1M3 C1MA H1M4 109.5 . .
C1MB O1MB H1M5 109.2 . .
O1MB C1MB H1M6 110.0 . .
O1MB C1MB H1M7 110.1 . .
H1M6 C1MB H1M7 109.5 . .
O1MB C1MB H1M8 108.3 . .
H1M6 C1MB H1M8 109.5 . .
H1M7 C1MB H1M8 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A N2A 2.020(4) .
Co1A N3A 2.023(4) .
Co1A N4A 2.037(4) .
Co1A O7A 2.100(3) .
Co1A N1A 2.239(4) .
Na1A O1M 2.318(5) .
Na1A O1A 2.392(4) .
Na1A O1B 2.411(4) .
Na1A O4A 2.501(4) .
Na1A O7B 2.621(4) .
Na1A O6B 2.859(4) .
S1A O2A 1.452(4) .
S1A O1A 1.461(4) .
S1A N2A 1.567(5) .
S1A C3A 1.804(5) .
S2A O4A 1.458(4) .
S2A O3A 1.462(4) .
S2A N3A 1.575(4) .
S2A C20A 1.810(5) .
S3A O5A 1.451(4) .
S3A O6A 1.454(4) .
S3A N4A 1.587(4) .
S3A C37A 1.798(5) .
S3A Na1B 3.303(2) .
O3A Na1B 2.378(4) .
O5A Na1B 2.508(4) .
O7A Na1B 2.576(4) .
O7A H1OA 0.8529 .
O7A H2OA 0.8946 .
N1A C18A 1.469(7) .
N1A C1A 1.481(7) .
N1A C35A 1.483(7) .
N2A C2A 1.471(6) .
N3A C19A 1.482(6) .
N4A C36A 1.473(6) .
C1A C2A 1.519(8) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A C4A 1.406(7) .
C3A C8A 1.424(7) .
C4A C5A 1.395(8) .
C4A C9A 1.531(7) .
C5A C6A 1.388(8) .
C5A H5AA 0.9500 .
C6A C7A 1.392(9) .
C6A C12A 1.529(7) .
C7A C8A 1.406(8) .
C7A H7AA 0.9500 .
C8A C15A 1.528(8) .
C9A C10A 1.526(8) .
C9A C11A 1.536(7) .
C9A H9AA 1.0000 .
C10A H10A 0.9800 .
C10A H10B 0.9800 .
C10A H10C 0.9800 .
C11A H11A 0.9800 .
C11A H11B 0.9800 .
C11A H11C 0.9800 .
C12A C14A 1.522(9) .
C12A C13A 1.521(9) .
C12A H12A 1.0000 .
C13A H13A 0.9800 .
C13A H13B 0.9800 .
C13A H13C 0.9800 .
C14A H14A 0.9800 .
C14A H14B 0.9800 .
C14A H14C 0.9800 .
C15A C17C 1.40(2) .
C15A C16A 1.510(12) .
C15A C17A 1.588(12) .
C15A C16C 1.63(2) .
C15A H15A 1.0000 .
C15A H15B 1.0000 .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
C17A H17A 0.9800 .
C17A H17B 0.9800 .
C17A H17C 0.9800 .
C16C H16D 0.9800 .
C16C H16E 0.9800 .
C16C H16F 0.9800 .
C17C H17D 0.9800 .
C17C H17E 0.9800 .
C17C H17F 0.9800 .
C18A C19A 1.523(7) .
C18A H18A 0.9900 .
C18A H18B 0.9900 .
C19A H19A 0.9900 .
C19A H19B 0.9900 .
C20A C25A 1.413(7) .
C20A C21A 1.429(7) .
C21A C22A 1.405(8) .
C21A C26A 1.515(8) .
C22A C23A 1.382(8) .
C22A H22A 0.9500 .
C23A C24A 1.387(8) .
C23A C29A 1.533(8) .
C24A C25A 1.397(8) .
C24A H24A 0.9500 .
C25A C32A 1.523(8) .
C26A C28A 1.523(8) .
C26A C27A 1.544(8) .
C26A H26A 1.0000 .
C27A H27A 0.9800 .
C27A H27B 0.9800 .
C27A H27C 0.9800 .
C28A H28A 0.9800 .
C28A H28B 0.9800 .
C28A H28C 0.9800 .
C29A C30A 1.520(10) .
C29A C31A 1.526(8) .
C29A H29A 1.0000 .
C30A H30A 0.9800 .
C30A H30B 0.9800 .
C30A H30C 0.9800 .
C31A H31A 0.9800 .
C31A H31B 0.9800 .
C31A H31C 0.9800 .
C32A C34A 1.532(7) .
C32A C33A 1.546(7) .
C32A H32A 1.0000 .
C33A H33A 0.9800 .
C33A H33B 0.9800 .
C33A H33C 0.9800 .
C34A H34A 0.9800 .
C34A H34B 0.9800 .
C34A H34C 0.9800 .
C35A C36A 1.514(8) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A H36A 0.9900 .
C36A H36B 0.9900 .
C37A C42A 1.410(7) .
C37A C38A 1.421(7) .
C38A C39A 1.384(7) .
C38A C43A 1.525(8) .
C39A C40A 1.379(7) .
C39A H39A 0.9500 .
C40A C41A 1.397(8) .
C40A C46A 1.516(7) .
C41A C42A 1.397(7) .
C41A H41A 0.9500 .
C42A C49A 1.526(7) .
C43A C45A 1.384(17) .
C43A C44C 1.468(15) .
C43A C45C 1.698(18) .
C43A C44A 1.661(17) .
C43A H43A 1.0000 .
C43A H43B 1.0000 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C44C H44D 0.9800 .
C44C H44E 0.9800 .
C44C H44F 0.9800 .
C45C H45D 0.9800 .
C45C H45E 0.9800 .
C45C H45F 0.9800 .
C46A C48A 1.508(8) .
C46A C47A 1.536(9) .
C46A H46A 1.0000 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C49A C51A 1.531(7) .
C49A C50A 1.535(8) .
C49A H49A 1.0000 .
C50A H50A 0.9800 .
C50A H50B 0.9800 .
C50A H50C 0.9800 .
C51A H51A 0.9800 .
C51A H51B 0.9800 .
C51A H51C 0.9800 .
Co1B N2B 2.010(4) .
Co1B N3B 2.011(4) .
Co1B N4B 2.046(4) .
Co1B O7B 2.112(3) .
Co1B N1B 2.239(4) .
Na1B O2M 2.313(4) .
Na1B O4B 2.421(4) .
Na1B O2B 2.600(4) .
Na1B H1OA 2.6207 .
S1B O2B 1.450(4) .
S1B O1B 1.457(4) .
S1B N2B 1.577(4) .
S1B C3B 1.808(5) .
S2B O4B 1.455(3) .
S2B O3B 1.455(4) .
S2B N3B 1.579(4) .
S2B C20B 1.815(5) .
S3B O6B 1.450(4) .
S3B O5B 1.471(4) .
S3B N4B 1.574(4) .
S3B C37B 1.813(5) .
O7B H1OB 0.9214 .
O7B H2OB 0.9149 .
N1B C35B 1.470(7) .
N1B C18B 1.487(6) .
N1B C1B 1.488(7) .
N2B C2B 1.476(6) .
N3B C19B 1.488(6) .
N4B C36B 1.479(6) .
C1B C2B 1.518(7) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B C8B 1.401(7) .
C3B C4B 1.415(7) .
C4B C5B 1.393(7) .
C4B C9B 1.533(7) .
C5B C6B 1.390(8) .
C5B H5BA 0.9500 .
C6B C7B 1.381(8) .
C6B C12B 1.518(7) .
C7B C8B 1.411(8) .
C7B H7BA 0.9500 .
C8B C15B 1.533(7) .
C9B C10B 1.527(8) .
C9B C11B 1.538(7) .
C9B H9BA 1.0000 .
C10B H10D 0.9800 .
C10B H10E 0.9800 .
C10B H10F 0.9800 .
C11B H11D 0.9800 .
C11B H11E 0.9800 .
C11B H11F 0.9800 .
C12B C13B 1.537(8) .
C12B C14B 1.540(7) .
C12B H12B 1.0000 .
C13B H13D 0.9800 .
C13B H13E 0.9800 .
C13B H13F 0.9800 .
C14B H14D 0.9800 .
C14B H14E 0.9800 .
C14B H14F 0.9800 .
C15B C17B 1.537(8) .
C15B C16B 1.539(8) .
C15B H15C 1.0000 .
C16B H16G 0.9800 .
C16B H16H 0.9800 .
C16B H16I 0.9800 .
C17B H17G 0.9800 .
C17B H17H 0.9800 .
C17B H17I 0.9800 .
C18B C19B 1.524(7) .
C18B H18C 0.9900 .
C18B H18D 0.9900 .
C19B H19C 0.9900 .
C19B H19D 0.9900 .
C20B C25B 1.415(8) .
C20B C21B 1.423(8) .
C21B C22B 1.388(8) .
C21B C26B 1.532(9) .
C22B C23B 1.355(10) .
C22B H22B 0.9500 .
C23B C24B 1.398(10) .
C23B C29B 1.543(9) .
C24B C25B 1.400(8) .
C24B H24B 0.9500 .
C25B C32B 1.526(8) .
C26B C27B 1.527(8) .
C26B C28B 1.537(8) .
C26B H26B 1.0000 .
C27B H27D 0.9800 .
C27B H27E 0.9800 .
C27B H27F 0.9800 .
C28B H28D 0.9800 .
C28B H28E 0.9800 .
C28B H28F 0.9800 .
C29B C31D 1.18(4) .
C29B C30D 1.28(3) .
C29B C31B 1.452(15) .
C29B C30B 1.578(13) .
C29B H29C 1.0000 .
C29B H29D 1.0000 .
C30B H30D 0.9800 .
C30B H30E 0.9800 .
C30B H30F 0.9800 .
C31B H31D 0.9800 .
C31B H31E 0.9800 .
C31B H31F 0.9800 .
C30D H30G 0.9800 .
C30D H30H 0.9800 .
C30D H30I 0.9800 .
C31D H31G 0.9800 .
C31D H31H 0.9800 .
C31D H31I 0.9800 .
C32B C33B 1.516(8) .
C32B C34B 1.539(9) .
C32B H32B 1.0000 .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34B H34D 0.9800 .
C34B H34E 0.9800 .
C34B H34F 0.9800 .
C35B C36B 1.527(7) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36B H36C 0.9900 .
C36B H36D 0.9900 .
C37B C38B 1.400(8) .
C37B C42B 1.415(7) .
C38B C39B 1.404(8) .
C38B C43B 1.538(8) .
C39B C40B 1.375(8) .
C39B H39B 0.9500 .
C40B C41B 1.393(9) .
C40B C46B 1.534(8) .
C41B C42B 1.399(8) .
C41B H41B 0.9500 .
C42B C49B 1.534(8) .
C43B C45B 1.531(8) .
C43B C44B 1.531(9) .
C43B H43C 1.0000 .
C44B H44G 0.9800 .
C44B H44H 0.9800 .
C44B H44I 0.9800 .
C45B H45G 0.9800 .
C45B H45H 0.9800 .
C45B H45I 0.9800 .
C46B C48B 1.407(12) .
C46B C47B 1.42(3) .
C46B C48D 1.466(18) .
C46B C47D 1.60(7) .
C46B H46C 1.0000 .
C46B H46D 1.0000 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
C47D H47G 0.9800 .
C47D H47H 0.9800 .
C47D H47I 0.9800 .
C48D H48G 0.9800 .
C48D H48H 0.9800 .
C48D H48I 0.9800 .
C49B C50B 1.520(8) .
C49B C51B 1.531(8) .
C49B H49B 1.0000 .
C50B H50D 0.9800 .
C50B H50E 0.9800 .
C50B H50F 0.9800 .
C51B H51D 0.9800 .
C51B H51E 0.9800 .
C51B H51F 0.9800 .
O2M C2M 1.421(7) .
O2M H2MD 0.9500 .
C2M H2MA 0.9800 .
C2M H2MB 0.9800 .
C2M H2MC 0.9800 .
O1M C1M 1.396(8) .
O1M H1MD 0.9500 .
C1M H1MA 0.9800 .
C1M H1MB 0.9800 .
C1M H1MC 0.9800 .
O1MA C1MA 1.412(8) .
O1MA H1M1 0.8400 .
C1MA H1M2 0.9800 .
C1MA H1M3 0.9800 .
C1MA H1M4 0.9800 .
O1MB C1MB 1.48(2) .
O1MB H1M5 0.8400 .
C1MB H1M6 0.9800 .
C1MB H1M7 0.9800 .
C1MB H1M8 0.9800 .
