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#$Date: 2021-08-30 14:01:08 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564446.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_1564446
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_formula_moiety         'C104 H182 Co2 Cs2 N8 O20 S6'
_chemical_formula_sum            'C104 H182 Co2 Cs2 N8 O20 S6'
_chemical_formula_weight         2440.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.114(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.0996(2)
_cell_length_b                   26.2661(4)
_cell_length_c                   17.0823(3)
_cell_measurement_reflns_used    68226
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      1.538
_cell_volume                     6276.58(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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0403
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         1.538
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6556
_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    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.088
_refine_diff_density_max         1.647
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         14347
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0002P)²+25.0300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1358
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11359
_reflns_number_total             14347
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1564446
_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   0.897
_shelx_estimated_absorpt_t_max   0.917
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cs1 Cs -0.36463(2) -0.59004(2) -0.39417(2) 0.05140(11) Uani 1 1 d . . . . .
Co1 Co -0.61679(4) -0.47993(2) -0.34733(4) 0.03223(14) Uani 1 1 d . . . . .
S1 S -0.71889(8) -0.37683(4) -0.43001(8) 0.0396(3) Uani 1 1 d . . . . .
S2 S -0.65425(7) -0.56308(4) -0.49856(7) 0.0332(2) Uani 1 1 d . . . . .
S3 S -0.42071(7) -0.52085(4) -0.21569(7) 0.0311(2) Uani 1 1 d . . . . .
O1 O -0.7731(2) -0.39469(13) -0.5153(2) 0.0510(9) Uani 1 1 d . . . . .
O2 O -0.6244(2) -0.35744(11) -0.4204(2) 0.0409(8) Uani 1 1 d . . . . .
O3 O -0.6415(2) -0.52102(11) -0.54815(19) 0.0355(7) Uani 1 1 d . . . . .
O4 O -0.5755(2) -0.59918(11) -0.4737(2) 0.0410(8) Uani 1 1 d . . . . .
O5 O -0.4341(2) -0.57458(12) -0.2061(2) 0.0481(9) Uani 1 1 d . . . . .
O6 O -0.3887(2) -0.50936(14) -0.28398(19) 0.0421(8) Uani 1 1 d . . . . .
O7 O -0.5307(2) -0.44766(11) -0.4069(2) 0.0379(7) Uani 1 1 d . . . . .
N1 N -0.7065(2) -0.51040(14) -0.2787(2) 0.0364(9) Uani 1 1 d . . . . .
N2 N -0.7052(2) -0.41830(14) -0.3598(3) 0.0398(9) Uani 1 1 d . . . . .
N3 N -0.6754(2) -0.54138(13) -0.4210(2) 0.0330(8) Uani 1 1 d . . . . .
N4 N -0.5134(2) -0.48849(14) -0.2303(2) 0.0323(8) Uani 1 1 d . . . . .
C1 C -0.7679(3) -0.46770(18) -0.2739(3) 0.0434(12) Uani 1 1 d . . . . .
H1A H -0.733471 -0.446733 -0.223384 0.052 Uiso 1 1 calc R U . . .
H1B H -0.826487 -0.481215 -0.268276 0.052 Uiso 1 1 calc R U . . .
C2 C -0.7950(3) -0.43515(18) -0.3522(3) 0.0454(12) Uani 1 1 d . . . . .
H2A H -0.833928 -0.455055 -0.402689 0.054 Uiso 1 1 calc R U . . .
H2B H -0.832753 -0.405339 -0.347450 0.054 Uiso 1 1 calc R U . . .
C3 C -0.7624(3) -0.55329(17) -0.3301(3) 0.0391(11) Uani 1 1 d . . . . .
H3A H -0.822536 -0.540287 -0.373305 0.047 Uiso 1 1 calc R U . . .
H3B H -0.779147 -0.577529 -0.293488 0.047 Uiso 1 1 calc R U . . .
C4 C -0.7042(3) -0.58027(16) -0.3730(3) 0.0366(10) Uani 1 1 d . . . . .
H4A H -0.647040 -0.596356 -0.330385 0.044 Uiso 1 1 calc R U . . .
H4B H -0.742924 -0.607059 -0.411497 0.044 Uiso 1 1 calc R U . . .
C5 C -0.6409(3) -0.52778(19) -0.1947(3) 0.0396(11) Uani 1 1 d . . . . .
H5A H -0.621491 -0.563437 -0.198247 0.047 Uiso 1 1 calc R U . . .
H5B H -0.673658 -0.526471 -0.154240 0.047 Uiso 1 1 calc R U . . .
C6 C -0.5528(3) -0.49350(19) -0.1639(3) 0.0380(10) Uani 1 1 d . . . . .
H6A H -0.570361 -0.459486 -0.149394 0.046 Uiso 1 1 calc R U . . .
H6B H -0.503831 -0.508270 -0.112460 0.046 Uiso 1 1 calc R U . . .
C7 C -0.7836(3) -0.32387(16) -0.4102(3) 0.0372(10) Uani 1 1 d . . . . .
C8 C -0.8810(3) -0.31474(18) -0.4613(3) 0.0406(11) Uani 1 1 d . . . . .
C9 C -0.9209(4) -0.26871(19) -0.4510(3) 0.0496(13) Uani 1 1 d . . . . .
H9A H -0.985156 -0.261502 -0.486541 0.059 Uiso 1 1 calc R U . . .
C10 C -0.8706(4) -0.23272(19) -0.3907(4) 0.0510(13) Uani 1 1 d . . . . .
C11 C -0.7782(4) -0.24461(18) -0.3379(3) 0.0446(12) Uani 1 1 d . . . . .
H11A H -0.744016 -0.221063 -0.294909 0.054 Uiso 1 1 calc R U . . .
C12 C -0.7333(3) -0.28963(17) -0.3450(3) 0.0374(10) Uani 1 1 d . . . . .
C13 C -0.9469(3) -0.3522(2) -0.5254(3) 0.0494(13) Uani 1 1 d . . . . .
H13A H -0.915009 -0.386251 -0.514281 0.059 Uiso 1 1 calc R U . . .
C14 C -1.0432(4) -0.3577(3) -0.5155(5) 0.077(2) Uani 1 1 d . . . . .
H14A H -1.079624 -0.385524 -0.551427 0.116 Uiso 1 1 calc R U . . .
H14B H -1.079334 -0.325849 -0.532429 0.116 Uiso 1 1 calc R U . . .
H14C H -1.032236 -0.365106 -0.456379 0.116 Uiso 1 1 calc R U . . .
C15 C -0.9609(5) -0.3369(3) -0.6152(4) 0.077(2) Uani 1 1 d . . . . .
H15A H -1.002796 -0.361587 -0.655001 0.115 Uiso 1 1 calc R U . . .
H15B H -0.898832 -0.336165 -0.621109 0.115 Uiso 1 1 calc R U . . .
H15C H -0.990127 -0.302996 -0.627280 0.115 Uiso 1 1 calc R U . . .
C16 C -0.9170(5) -0.1829(2) -0.3795(5) 0.0684(18) Uani 1 1 d . . . . .
H16A H -0.861570 -0.165046 -0.336290 0.082 Uiso 0.555(12) 1 calc R U P A 1
H168 H -0.883984 -0.168787 -0.321339 0.082 Uiso 0.445(12) 1 calc R U P A 2
C17 C -0.9418(10) -0.1488(5) -0.4461(9) 0.057(2) Uani 0.555(12) 1 d . U P A 1
H17A H -0.892144 -0.148708 -0.470079 0.085 Uiso 0.555(12) 1 calc R U P A 1
H17B H -1.002899 -0.159059 -0.489694 0.085 Uiso 0.555(12) 1 calc R U P A 1
H17C H -0.947874 -0.114626 -0.425794 0.085 Uiso 0.555(12) 1 calc R U P A 1
C18 C -0.9804(12) -0.1897(6) -0.3336(11) 0.096(4) Uani 0.555(12) 1 d . U P A 1
H18A H -0.952844 -0.214880 -0.288673 0.144 Uiso 0.555(12) 1 calc R U P A 1
H18B H -0.987935 -0.157146 -0.308725 0.144 Uiso 0.555(12) 1 calc R U P A 1
H18C H -1.042960 -0.201578 -0.372626 0.144 Uiso 0.555(12) 1 calc R U P A 1
C17A C -0.9089(12) -0.1433(7) -0.4516(11) 0.057(2) Uani 0.445(12) 1 d . U P A 2
H17D H -0.937841 -0.110614 -0.447079 0.085 Uiso 0.445(12) 1 calc R U P A 2
H17E H -0.841513 -0.138194 -0.442513 0.085 Uiso 0.445(12) 1 calc R U P A 2
H17F H -0.942688 -0.157736 -0.507947 0.085 Uiso 0.445(12) 1 calc R U P A 2
C18A C -1.0262(14) -0.1906(7) -0.4000(14) 0.096(4) Uani 0.445(12) 1 d . U P A 2
H18D H -1.054515 -0.158312 -0.392438 0.144 Uiso 0.445(12) 1 calc R U P A 2
H18E H -1.057664 -0.202138 -0.458516 0.144 Uiso 0.445(12) 1 calc R U P A 2
H18F H -1.034778 -0.216232 -0.361706 0.144 Uiso 0.445(12) 1 calc R U P A 2
C19 C -0.6321(3) -0.29827(17) -0.2786(3) 0.0381(10) Uani 1 1 d . . . . .
H19A H -0.611308 -0.333320 -0.286976 0.046 Uiso 1 1 calc R U . . .
C20 C -0.6318(4) -0.2952(2) -0.1890(3) 0.0528(14) Uani 1 1 d . . . . .
H20A H -0.676632 -0.320316 -0.182635 0.079 Uiso 1 1 calc R U . . .
H20B H -0.651303 -0.260985 -0.179074 0.079 Uiso 1 1 calc R U . . .
H20C H -0.567353 -0.302323 -0.147946 0.079 Uiso 1 1 calc R U . . .
C21 C -0.5616(4) -0.26018(19) -0.2914(4) 0.0499(13) Uani 1 1 d . . . . .
H21A H -0.498505 -0.264603 -0.246485 0.075 Uiso 1 1 calc R U . . .
H21B H -0.584308 -0.225412 -0.289465 0.075 Uiso 1 1 calc R U . . .
H21C H -0.557153 -0.266182 -0.346400 0.075 Uiso 1 1 calc R U . . .
C22 C -0.7590(3) -0.59777(16) -0.5658(3) 0.0377(11) Uani 1 1 d . . . . .
C23 C -0.7608(3) -0.65133(17) -0.5722(3) 0.0418(12) Uani 1 1 d . . . . .
C24 C -0.8372(3) -0.67370(18) -0.6379(3) 0.0478(13) Uani 1 1 d . . . . .
H24A H -0.837520 -0.709630 -0.644352 0.057 Uiso 1 1 calc R U . . .
C25 C -0.9122(3) -0.64591(19) -0.6940(3) 0.0476(13) Uani 1 1 d . . . . .
C26 C -0.9125(3) -0.59389(18) -0.6806(3) 0.0452(12) Uani 1 1 d . . . . .
H26A H -0.965379 -0.574501 -0.716325 0.054 Uiso 1 1 calc R U . . .
C27 C -0.8389(3) -0.56871(17) -0.6172(3) 0.0378(11) Uani 1 1 d . . . . .
C28 C -0.6864(3) -0.68794(17) -0.5131(3) 0.0493(14) Uani 1 1 d . . . . .
H28A H -0.645558 -0.668135 -0.462317 0.059 Uiso 1 1 calc R U . . .
C29 C -0.7335(4) -0.7314(2) -0.4824(5) 0.080(2) Uani 1 1 d . . . . .
H29A H -0.776222 -0.717101 -0.456826 0.120 Uiso 1 1 calc R U . . .
H29B H -0.683987 -0.751922 -0.440441 0.120 Uiso 1 1 calc R U . . .
H29C H -0.770474 -0.752945 -0.530522 0.120 Uiso 1 1 calc R U . . .
C30 C -0.6213(5) -0.7087(3) -0.5563(4) 0.080(2) Uani 1 1 d . . . . .
H30A H -0.573535 -0.731555 -0.517540 0.120 Uiso 1 1 calc R U . . .
H30B H -0.588842 -0.680272 -0.571639 0.120 Uiso 1 1 calc R U . . .
H30C H -0.659817 -0.727395 -0.607434 0.120 Uiso 1 1 calc R U . . .
C31 C -0.9918(4) -0.6719(2) -0.7672(4) 0.0551(15) Uani 1 1 d . . . . .
H31A H -0.977272 -0.709162 -0.764326 0.066 Uiso 1 1 calc R U . . .
C32 C -0.9960(4) -0.6523(3) -0.8532(4) 0.077(2) Uani 1 1 d . . . . .
H32A H -0.933934 -0.657636 -0.857842 0.115 Uiso 1 1 calc R U . . .
H32B H -1.011100 -0.615828 -0.858006 0.115 Uiso 1 1 calc R U . . .
H32C H -1.045563 -0.670768 -0.898522 0.115 Uiso 1 1 calc R U . . .
C33 C -1.0879(4) -0.6654(2) -0.7595(3) 0.0569(15) Uani 1 1 d . . . . .
H33A H -1.136691 -0.684269 -0.804979 0.085 Uiso 1 1 calc R U . . .
H33B H -1.104791 -0.629229 -0.763836 0.085 Uiso 1 1 calc R U . . .
H33C H -1.084318 -0.678588 -0.704721 0.085 Uiso 1 1 calc R U . . .
C34 C -0.8523(3) -0.51168(17) -0.6085(3) 0.0442(13) Uani 1 1 d . . . . .
H34A H -0.795761 -0.498877 -0.559779 0.053 Uiso 1 1 calc R U . . .
C35 C -0.9414(3) -0.5016(2) -0.5893(4) 0.0580(16) Uani 1 1 d . . . . .
H35A H -0.936752 -0.520155 -0.538099 0.087 Uiso 1 1 calc R U . . .
H35B H -0.998062 -0.513089 -0.636845 0.087 Uiso 1 1 calc R U . . .
H35C H -0.946692 -0.465023 -0.580448 0.087 Uiso 1 1 calc R U . . .
C36 C -0.8561(4) -0.48307(19) -0.6880(3) 0.0555(15) Uani 1 1 d . . . . .
H36A H -0.799190 -0.491331 -0.699978 0.083 Uiso 1 1 calc R U . . .
H36B H -0.858029 -0.446338 -0.678708 0.083 Uiso 1 1 calc R U . . .
H36C H -0.913505 -0.493270 -0.735965 0.083 Uiso 1 1 calc R U . . .
C37 C -0.3290(3) -0.49748(16) -0.1201(3) 0.0324(9) Uani 1 1 d . . . . .
C38 C -0.3027(3) -0.44601(18) -0.1207(3) 0.0405(11) Uani 1 1 d . . . . .
C39 C -0.2283(4) -0.4271(2) -0.0498(4) 0.0573(15) Uani 1 1 d . . . . .
H39A H -0.210222 -0.392469 -0.049523 0.069 Uiso 1 1 calc R U . . .
C40 C -0.1800(4) -0.4569(3) 0.0201(4) 0.0619(17) Uani 1 1 d . . . . .
C41 C -0.2084(3) -0.5065(2) 0.0198(3) 0.0499(13) Uani 1 1 d . . . . .
H41A H -0.176471 -0.526915 0.068063 0.060 Uiso 1 1 calc R U . . .
C42 C -0.2822(3) -0.52817(19) -0.0483(3) 0.0373(10) Uani 1 1 d . . . . .
C43 C -0.3496(4) -0.40868(19) -0.1932(4) 0.0509(14) Uani 1 1 d . . . . .
H43A H -0.399111 -0.427934 -0.239845 0.061 Uiso 1 1 calc R U . . .
C44 C -0.4006(5) -0.3664(2) -0.1661(5) 0.082(2) Uani 1 1 d . . . . .
H44A H -0.431107 -0.343304 -0.213687 0.123 Uiso 1 1 calc R U . . .
H44B H -0.354123 -0.347453 -0.119067 0.123 Uiso 1 1 calc R U . . .
H44C H -0.449293 -0.381214 -0.147926 0.123 Uiso 1 1 calc R U . . .
C45 C -0.2774(5) -0.3876(2) -0.2282(4) 0.0726(19) Uani 1 1 d . . . . .
H45A H -0.247144 -0.415872 -0.246272 0.109 Uiso 1 1 calc R U . . .
H45B H -0.228343 -0.367988 -0.184170 0.109 Uiso 1 1 calc R U . . .
H45C H -0.310370 -0.365460 -0.276653 0.109 Uiso 1 1 calc R U . . .
C46 C -0.0971(5) -0.4357(3) 0.0961(5) 0.093(3) Uani 1 1 d . . . . .
H46A H -0.077930 -0.463450 0.139300 0.112 Uiso 0.64(2) 1 calc R U P B 1
H46B H -0.101788 -0.401542 0.068877 0.112 Uiso 0.36(2) 1 calc R U P B 2
C47 C -0.1296(8) -0.3904(5) 0.1372(7) 0.067(3) Uani 0.64(2) 1 d . U P B 1
H47A H -0.186307 -0.400259 0.148433 0.101 Uiso 0.64(2) 1 calc R U P B 1
H47B H -0.077948 -0.381115 0.190488 0.101 Uiso 0.64(2) 1 calc R U P B 1
H47C H -0.145065 -0.361124 0.098793 0.101 Uiso 0.64(2) 1 calc R U P B 1
C48 C -0.0150(8) -0.4247(5) 0.0776(7) 0.063(3) Uani 0.64(2) 1 d . U P B 1
H48A H 0.035721 -0.411304 0.128293 0.095 Uiso 0.64(2) 1 calc R U P B 1
H48B H 0.007308 -0.455920 0.059434 0.095 Uiso 0.64(2) 1 calc R U P B 1
H48C H -0.031233 -0.399312 0.032322 0.095 Uiso 0.64(2) 1 calc R U P B 1
C47A C -0.1040(12) -0.4177(8) 0.1573(12) 0.055(5) Uani 0.36(2) 1 d . U P B 2
H47D H -0.040720 -0.406989 0.196719 0.082 Uiso 0.36(2) 1 calc R U P B 2
H47E H -0.146684 -0.388179 0.141204 0.082 Uiso 0.36(2) 1 calc R U P B 2
H47F H -0.130170 -0.443187 0.184640 0.082 Uiso 0.36(2) 1 calc R U P B 2
C48A C 0.0022(12) -0.4487(8) 0.0844(11) 0.050(5) Uani 0.36(2) 1 d . U P B 2
H48D H -0.011952 -0.463217 0.028096 0.075 Uiso 0.36(2) 1 calc R U P B 2
H48E H 0.039660 -0.417484 0.090497 0.075 Uiso 0.36(2) 1 calc R U P B 2
H48F H 0.038786 -0.473381 0.127478 0.075 Uiso 0.36(2) 1 calc R U P B 2
C49 C -0.3026(4) -0.5842(2) -0.0395(3) 0.0464(12) Uani 1 1 d . . . . .
H49 H -0.364(3) -0.5906(18) -0.077(3) 0.040(13) Uiso 1 1 d . . . . .
C50 C -0.2909(17) -0.6047(11) 0.0452(13) 0.053(5) Uani 0.62(9) 1 d . . P C 1
H50A H -0.331525 -0.585514 0.067883 0.079 Uiso 0.62(9) 1 calc R U P C 1
H50B H -0.309463 -0.640703 0.039884 0.079 Uiso 0.62(9) 1 calc R U P C 1
H50C H -0.223894 -0.601497 0.083599 0.079 Uiso 0.62(9) 1 calc R U P C 1
C50A C -0.309(3) -0.588(3) 0.054(3) 0.093(12) Uani 0.38(9) 1 d . . P C 2
H50D H -0.355931 -0.563347 0.058010 0.140 Uiso 0.38(9) 1 calc R U P C 2
H50E H -0.327997 -0.622368 0.063124 0.140 Uiso 0.38(9) 1 calc R U P C 2
H50F H -0.246030 -0.580137 0.097783 0.140 Uiso 0.38(9) 1 calc R U P C 2
C51 C -0.2368(5) -0.6167(2) -0.0674(5) 0.081(2) Uani 1 1 d . . . . .
H51A H -0.240443 -0.605488 -0.123258 0.121 Uiso 1 1 calc R U . . .
H51B H -0.170964 -0.613238 -0.026671 0.121 Uiso 1 1 calc R U . . .
H51C H -0.256532 -0.652443 -0.070386 0.121 Uiso 1 1 calc R U . . .
O1M O -0.3709(7) -0.7262(4) -0.4682(6) 0.086(3) Uani 0.615(7) 1 d . U P D 1
H1M H -0.435110 -0.737293 -0.495857 0.104 Uiso 0.615(7) 1 d R U P D 1
C1M C -0.3042(8) -0.7625(4) -0.4577(7) 0.070(3) Uani 0.615(7) 1 d . U P D 1
H1M1 H -0.246320 -0.748766 -0.462988 0.105 Uiso 0.615(7) 1 d R U P D 1
H1M2 H -0.336214 -0.785620 -0.504995 0.105 Uiso 0.615(7) 1 d R U P D 1
H1M3 H -0.286810 -0.781126 -0.404340 0.105 Uiso 0.615(7) 1 d R U P D 1
O2M O -0.2033(9) -0.6544(5) -0.2560(8) 0.084(4) Uani 0.385(7) 1 d . U P D 2
H2M H -0.212288 -0.639724 -0.208735 0.101 Uiso 0.385(7) 1 d R U P D 2
C2M C -0.1354(10) -0.6804(5) -0.2133(9) 0.049(3) Uani 0.385(7) 1 d . U P D 2
H2M1 H -0.158300 -0.715636 -0.221539 0.073 Uiso 0.385(7) 1 d R U P D 2
H2M2 H -0.113010 -0.671718 -0.153169 0.073 Uiso 0.385(7) 1 d R U P D 2
H2M3 H -0.082560 -0.676701 -0.233015 0.073 Uiso 0.385(7) 1 d R U P D 2
O1W O -0.4673(10) -0.6876(5) -0.3199(9) 0.088(3) Uani 0.35 1 d . . P D 3
H1W1 H -0.417879 -0.705256 -0.273275 0.131 Uiso 0.35 1 d R U P D 3
H1W2 H -0.497922 -0.711634 -0.366121 0.131 Uiso 0.35 1 d R U P D 3
O1WA O -0.3830(10) -0.6684(6) -0.2490(9) 0.088(3) Uani 0.35 1 d . . P D 4
H1W4 H -0.358431 -0.651074 -0.194128 0.131 Uiso 0.35 1 d R U P D 4
H1W5 H -0.345202 -0.699126 -0.246295 0.131 Uiso 0.35 1 d R U P D 4
O1WB O -0.3411(15) -0.7165(8) -0.4389(13) 0.088(3) Uani 0.3 1 d . . P D 5
H1W7 H -0.343119 -0.737258 -0.391866 0.131 Uiso 0.3 1 d R U P D 5
H1W8 H -0.279475 -0.721314 -0.444575 0.131 Uiso 0.3 1 d R U P D 5
O2W O -0.3652(17) -0.7104(8) -0.3053(17) 0.148(6) Uani 0.35 1 d . . P D 6
H2W1 H -0.313762 -0.710579 -0.249205 0.222 Uiso 0.35 1 d R U P D 6
H2W2 H -0.351707 -0.735793 -0.341253 0.222 Uiso 0.35 1 d R U P D 6
O2WA O -0.211(2) -0.7108(8) -0.2646(19) 0.148(6) Uani 0.3 1 d . . P E 7
H2W4 H -0.173323 -0.702059 -0.205537 0.222 Uiso 0.3 1 d R U P E 7
H2W5 H -0.168392 -0.724445 -0.290935 0.222 Uiso 0.3 1 d R U P E 7
O2WB O -0.3024(16) -0.7019(7) -0.3205(15) 0.148(6) Uani 0.35 1 d . . P D 8
H2W7 H -0.294751 -0.706263 -0.261272 0.222 Uiso 0.35 1 d R U P D 8
H2W8 H -0.241860 -0.709580 -0.326586 0.222 Uiso 0.35 1 d R U P D 8
H1O7 H -0.472505 -0.456004 -0.382912 0.07(2) Uiso 1 1 d R . . . .
H2O7 H -0.509705 -0.412604 -0.401112 0.12(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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O6 Cs1 O4 88.94(9) . .
O6 Cs1 O1 133.66(9) . 3_444
O4 Cs1 O1 125.23(9) . 3_444
O6 Cs1 O3 63.30(9) . 3_444
O4 Cs1 O3 94.95(8) . 3_444
O1 Cs1 O3 81.63(9) 3_444 3_444
O6 Cs1 O2M 98.8(3) . .
O4 Cs1 O2M 133.7(2) . .
O1 Cs1 O2M 80.1(3) 3_444 .
O3 Cs1 O2M 129.4(2) 3_444 .
O6 Cs1 O2WB 119.9(4) . .
O4 Cs1 O2WB 102.2(4) . .
O1 Cs1 O2WB 85.6(4) 3_444 .
O3 Cs1 O2WB 162.5(4) 3_444 .
O6 Cs1 O7 108.32(8) . 3_444
O4 Cs1 O7 62.54(9) . 3_444
O1 Cs1 O7 70.86(8) 3_444 3_444
O3 Cs1 O7 56.71(7) 3_444 3_444
O6 Cs1 O1WA 84.4(3) . .
O4 Cs1 O1WA 85.1(3) . .
O1 Cs1 O1WA 124.3(3) 3_444 .
O3 Cs1 O1WA 147.7(3) 3_444 .
O7 Cs1 O1WA 144.2(2) 3_444 .
O6 Cs1 O2 155.80(8) . 3_444
O4 Cs1 O2 82.70(8) . 3_444
O1 Cs1 O2 43.75(8) 3_444 3_444
O3 Cs1 O2 94.74(8) 3_444 3_444
O7 Cs1 O2 47.85(7) 3_444 3_444
O6 Cs1 O1WB 151.6(4) . .
O4 Cs1 O1WB 90.2(3) . .
O1 Cs1 O1WB 67.4(4) 3_444 .
O3 Cs1 O1WB 144.9(4) 3_444 .
O7 Cs1 O1WB 96.3(3) 3_444 .
O2 Cs1 O1WB 51.5(3) 3_444 .
O6 Cs1 O1W 96.8(3) . .
O4 Cs1 O1W 63.7(3) . .
O1 Cs1 O1W 124.9(3) 3_444 .
O3 Cs1 O1W 152.1(3) 3_444 .
O7 Cs1 O1W 119.3(2) 3_444 .
O2 Cs1 O1W 99.7(3) 3_444 .
O6 Cs1 O2W 110.5(4) . .
O4 Cs1 O2W 87.0(4) . .
O1 Cs1 O2W 102.4(4) 3_444 .
O3 Cs1 O2W 173.4(4) 3_444 .
O7 Cs1 O2W 129.4(5) 3_444 .
O2 Cs1 O2W 91.8(4) 3_444 .
O6 Cs1 H2M 83.3 . .
O4 Cs1 H2M 129.0 . .
O1 Cs1 H2M 94.1 3_444 .
O3 Cs1 H2M 124.7 3_444 .
O2M Cs1 H2M 16.2 . .
O7 Cs1 H2M 164.8 3_444 .
O2 Cs1 H2M 119.4 3_444 .
N4 Co1 N3 120.99(14) . .
N4 Co1 N2 114.62(15) . .
N3 Co1 N2 116.51(14) . .
N4 Co1 O7 97.75(14) . .
N3 Co1 O7 102.96(14) . .
N2 Co1 O7 97.33(15) . .
N4 Co1 N1 80.67(14) . .
N3 Co1 N1 80.37(14) . .
N2 Co1 N1 80.74(15) . .
O7 Co1 N1 176.66(13) . .
O1 S1 O2 112.5(2) . .
O1 S1 N2 113.8(2) . .
O2 S1 N2 108.14(19) . .
O1 S1 C7 107.3(2) . .
O2 S1 C7 106.5(2) . .
N2 S1 C7 108.4(2) . .
O1 S1 Cs1 50.10(16) . 3_444
O2 S1 Cs1 64.28(14) . 3_444
N2 S1 Cs1 117.36(15) . 3_444
C7 S1 Cs1 134.00(17) . 3_444
O3 S2 O4 113.2(2) . .
O3 S2 N3 109.18(19) . .
O4 S2 N3 113.0(2) . .
O3 S2 C22 106.8(2) . .
O4 S2 C22 106.26(19) . .
N3 S2 C22 108.0(2) . .
O3 S2 Cs1 91.79(12) . .
O4 S2 Cs1 30.92(12) . .
N3 S2 Cs1 102.48(13) . .
C22 S2 Cs1 136.03(14) . .
O5 S3 O6 113.4(2) . .
O5 S3 N4 113.0(2) . .
O6 S3 N4 107.8(2) . .
O5 S3 C37 108.8(2) . .
O6 S3 C37 106.4(2) . .
N4 S3 C37 107.06(19) . .
O5 S3 Cs1 73.43(16) . .
O6 S3 Cs1 40.04(14) . .
N4 S3 Cs1 124.61(14) . .
C37 S3 Cs1 123.13(15) . .
S1 O1 Cs1 108.45(18) . 3_444
S1 O2 Cs1 92.89(14) . 3_444
S2 O3 Cs1 158.84(18) . 3_444
S2 O4 Cs1 134.48(17) . .
S3 O5 Cs1 84.97(17) . .
S3 O6 Cs1 121.47(19) . .
Co1 O7 Cs1 118.24(12) . 3_444
Co1 O7 H1O7 112.2 . .
Cs1 O7 H1O7 125.5 3_444 .
Co1 O7 H2O7 124.9 . .
Cs1 O7 H2O7 80.4 3_444 .
H1O7 O7 H2O7 87.5 . .
C5 N1 C1 112.8(4) . .
C5 N1 C3 111.4(4) . .
C1 N1 C3 112.4(3) . .
C5 N1 Co1 107.6(3) . .
C1 N1 Co1 105.9(3) . .
C3 N1 Co1 106.4(3) . .
C2 N2 S1 114.3(3) . .
C2 N2 Co1 109.7(3) . .
S1 N2 Co1 121.1(2) . .
C4 N3 S2 114.3(3) . .
C4 N3 Co1 110.9(3) . .
S2 N3 Co1 128.8(2) . .
C6 N4 S3 115.0(3) . .
C6 N4 Co1 112.6(2) . .
S3 N4 Co1 121.6(2) . .
N1 C1 C2 110.3(4) . .
N1 C1 H1A 109.6 . .
C2 C1 H1A 109.6 . .
N1 C1 H1B 109.6 . .
C2 C1 H1B 109.6 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 107.2(4) . .
N2 C2 H2A 110.3 . .
C1 C2 H2A 110.3 . .
N2 C2 H2B 110.3 . .
C1 C2 H2B 110.3 . .
H2A C2 H2B 108.5 . .
N1 C3 C4 109.7(4) . .
N1 C3 H3A 109.7 . .
C4 C3 H3A 109.7 . .
N1 C3 H3B 109.7 . .
C4 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
N3 C4 C3 106.9(4) . .
N3 C4 H4A 110.3 . .
C3 C4 H4A 110.3 . .
N3 C4 H4B 110.3 . .
C3 C4 H4B 110.3 . .
H4A C4 H4B 108.6 . .
N1 C5 C6 109.3(4) . .
N1 C5 H5A 109.8 . .
C6 C5 H5A 109.8 . .
N1 C5 H5B 109.8 . .
C6 C5 H5B 109.8 . .
H5A C5 H5B 108.3 . .
N4 C6 C5 109.9(4) . .
N4 C6 H6A 109.7 . .
C5 C6 H6A 109.7 . .
N4 C6 H6B 109.7 . .
C5 C6 H6B 109.7 . .
H6A C6 H6B 108.2 . .
C12 C7 C8 120.2(4) . .
C12 C7 S1 118.1(3) . .
C8 C7 S1 121.6(3) . .
C9 C8 C7 117.8(4) . .
C9 C8 C13 117.0(4) . .
C7 C8 C13 125.2(4) . .
C8 C9 C10 122.8(4) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 117.7(4) . .
C11 C10 C16 120.6(5) . .
C9 C10 C16 121.7(5) . .
C10 C11 C12 122.7(5) . .
C10 C11 H11A 118.6 . .
C12 C11 H11A 118.6 . .
C11 C12 C7 118.4(4) . .
C11 C12 C19 116.3(4) . .
C7 C12 C19 125.3(4) . .
C15 C13 C8 111.0(5) . .
C15 C13 C14 111.0(5) . .
C8 C13 C14 111.7(5) . .
C15 C13 H13A 107.6 . .
C8 C13 H13A 107.6 . .
C14 C13 H13A 107.6 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 119.5(9) . .
C17 C16 C10 116.4(8) . .
C18 C16 C10 112.7(8) . .
C10 C16 C18A 110.7(8) . .
C10 C16 C17A 106.2(8) . .
C18A C16 C17A 106.4(10) . .
C17 C16 H16A 101.4 . .
C18 C16 H16A 101.4 . .
C10 C16 H16A 101.4 . .
C10 C16 H168 111.1 . .
C18A C16 H168 111.1 . .
C17A C16 H168 111.1 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C17A H17D 109.5 . .
C16 C17A H17E 109.5 . .
H17D C17A H17E 109.5 . .
C16 C17A H17F 109.5 . .
H17D C17A H17F 109.5 . .
H17E C17A H17F 109.5 . .
C16 C18A H18D 109.5 . .
C16 C18A H18E 109.5 . .
H18D C18A H18E 109.5 . .
C16 C18A H18F 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C20 C19 C21 111.5(4) . .
C20 C19 C12 110.9(4) . .
C21 C19 C12 110.4(4) . .
C20 C19 H19A 108.0 . .
C21 C19 H19A 108.0 . .
C12 C19 H19A 108.0 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 120.2(4) . .
C23 C22 S2 122.5(3) . .
C27 C22 S2 117.2(3) . .
C24 C23 C22 117.8(4) . .
C24 C23 C28 116.3(4) . .
C22 C23 C28 125.9(4) . .
C25 C24 C23 123.1(4) . .
C25 C24 H24A 118.4 . .
C23 C24 H24A 118.5 . .
C24 C25 C26 117.3(4) . .
C24 C25 C31 121.1(4) . .
C26 C25 C31 121.6(4) . .
C25 C26 C27 123.0(4) . .
C25 C26 H26A 118.5 . .
C27 C26 H26A 118.5 . .
C26 C27 C22 118.0(4) . .
C26 C27 C34 116.4(4) . .
C22 C27 C34 125.6(4) . .
C23 C28 C30 110.4(5) . .
C23 C28 C29 111.8(4) . .
C30 C28 C29 111.3(5) . .
C23 C28 H28A 107.7 . .
C30 C28 H28A 107.7 . .
C29 C28 H28A 107.7 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33 C31 C25 111.2(5) . .
C33 C31 C32 110.5(5) . .
C25 C31 C32 111.6(5) . .
C33 C31 H31A 107.8 . .
C25 C31 H31A 107.8 . .
C32 C31 H31A 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C27 110.6(4) . .
C35 C34 C36 111.3(4) . .
C27 C34 C36 110.9(4) . .
C35 C34 H34A 107.9 . .
C27 C34 H34A 107.9 . .
C36 C34 H34A 107.9 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 120.1(4) . .
C38 C37 S3 116.2(3) . .
C42 C37 S3 123.6(3) . .
C39 C38 C37 118.1(5) . .
C39 C38 C43 116.8(4) . .
C37 C38 C43 125.1(4) . .
C40 C39 C38 122.6(5) . .
C40 C39 H39A 118.7 . .
C38 C39 H39A 118.7 . .
C41 C40 C39 118.1(5) . .
C41 C40 C46 120.3(6) . .
C39 C40 C46 121.6(6) . .
C40 C41 C42 122.9(5) . .
C40 C41 H41A 118.6 . .
C42 C41 H41A 118.6 . .
C41 C42 C37 118.2(5) . .
C41 C42 C49 116.2(4) . .
C37 C42 C49 125.6(4) . .
C44 C43 C38 110.7(5) . .
C44 C43 C45 111.8(5) . .
C38 C43 C45 111.6(4) . .
C44 C43 H43A 107.5 . .
C38 C43 H43A 107.5 . .
C45 C43 H43A 107.5 . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C47A C46 C40 125.3(11) . .
C48 C46 C40 112.9(8) . .
C48 C46 C47 113.4(9) . .
C40 C46 C47 111.5(7) . .
C47A C46 C48A 125.7(11) . .
C40 C46 C48A 108.5(8) . .
C48 C46 H46A 106.1 . .
C40 C46 H46A 106.1 . .
C47 C46 H46A 106.1 . .
C47A C46 H46B 92.3 . .
C40 C46 H46B 92.3 . .
C48A C46 H46B 92.3 . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C46 C47A H47D 109.5 . .
C46 C47A H47E 109.5 . .
H47D C47A H47E 109.5 . .
C46 C47A H47F 109.5 . .
H47D C47A H47F 109.5 . .
H47E C47A H47F 109.5 . .
C46 C48A H48D 109.5 . .
C46 C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
C46 C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
C50 C49 C51 104.4(15) . .
C50 C49 C42 119.4(11) . .
C51 C49 C42 109.4(5) . .
C51 C49 C50A 124(3) . .
C42 C49 C50A 104(3) . .
C50 C49 H49 109(3) . .
C51 C49 H49 106(3) . .
C42 C49 H49 107(3) . .
C50A C49 H49 105(3) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C50A H50D 109.5 . .
C49 C50A H50E 109.5 . .
H50D C50A H50E 109.5 . .
C49 C50A H50F 109.5 . .
H50D C50A H50F 109.5 . .
H50E C50A H50F 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C1M O1M Cs1 134.4(7) . .
C1M O1M H1M 114.8 . .
Cs1 O1M H1M 110.4 . .
O1M C1M H1M1 112.0 . .
O1M C1M H1M2 102.5 . .
H1M1 C1M H1M2 109.5 . .
O1M C1M H1M3 113.7 . .
H1M1 C1M H1M3 109.5 . .
H1M2 C1M H1M3 109.5 . .
C2M O2M Cs1 169.2(11) . .
C2M O2M H2M 94.4 . .
Cs1 O2M H2M 95.7 . .
O2M C2M H2M1 105.7 . .
O2M C2M H2M2 112.2 . .
H2M1 C2M H2M2 109.5 . .
O2M C2M H2M3 110.4 . .
H2M1 C2M H2M3 109.5 . .
H2M2 C2M H2M3 109.5 . .
Cs1 O1W H1W1 109.8 . .
Cs1 O1W H1W2 108.8 . .
H1W1 O1W H1W2 109.5 . .
Cs1 O1WA H1W4 108.6 . .
Cs1 O1WA H1W5 109.6 . .
H1W4 O1WA H1W5 109.5 . .
Cs1 O1WB H1W7 108.4 . .
Cs1 O1WB H1W8 109.0 . .
H1W7 O1WB H1W8 109.5 . .
Cs1 O2W H2W1 107.3 . .
Cs1 O2W H2W2 107.9 . .
H2W1 O2W H2W2 109.5 . .
Cs1 O2WA H2W4 111.7 . .
Cs1 O2WA H2W5 112.0 . .
H2W4 O2WA H2W5 109.5 . .
Cs1 O2WB H2W7 114.7 . .
Cs1 O2WB H2W8 107.2 . .
H2W7 O2WB H2W8 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O6 2.946(3) .
Cs1 O4 2.964(3) .
Cs1 O1 3.050(4) 3_444
Cs1 O3 3.092(3) 3_444
Cs1 O2M 3.168(13) .
Cs1 O2WB 3.195(19) .
Cs1 O7 3.313(3) 3_444
Cs1 O1WA 3.314(13) .
Cs1 O2 3.402(3) 3_444
Cs1 O1WB 3.46(2) .
Cs1 O1W 3.472(13) .
Cs1 O2W 3.51(2) .
Cs1 H2M 3.3974 .
Co1 N4 2.033(3) .
Co1 N3 2.033(3) .
Co1 N2 2.057(4) .
Co1 O7 2.107(3) .
Co1 N1 2.247(4) .
S1 O1 1.454(3) .
S1 O2 1.465(3) .
S1 N2 1.576(4) .
S1 C7 1.804(5) .
S2 O3 1.448(3) .
S2 O4 1.454(3) .
S2 N3 1.582(4) .
S2 C22 1.812(4) .
S3 O5 1.444(3) .
S3 O6 1.452(3) .
S3 N4 1.575(4) .
S3 C37 1.805(4) .
O7 H1O7 0.8475 .
O7 H2O7 0.9668 .
N1 C5 1.476(5) .
N1 C1 1.477(6) .
N1 C3 1.482(5) .
N2 C2 1.477(6) .
N3 C4 1.473(6) .
N4 C6 1.471(6) .
C1 C2 1.510(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.516(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.527(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C12 1.411(6) .
C7 C8 1.420(6) .
C8 C9 1.392(6) .
C8 C13 1.528(6) .
C9 C10 1.394(7) .
C9 H9A 0.9500 .
C10 C11 1.382(7) .
C10 C16 1.531(7) .
C11 C12 1.391(6) .
C11 H11A 0.9500 .
C12 C19 1.538(6) .
C13 C15 1.521(8) .
C13 C14 1.533(8) .
C13 H13A 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.383(14) .
C16 C18 1.458(16) .
C16 C18A 1.564(19) .
C16 C17A 1.649(18) .
C16 H16A 1.0000 .
C16 H168 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17A H17D 0.9800 .
C17A H17E 0.9800 .
C17A H17F 0.9800 .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C19 C20 1.531(7) .
C19 C21 1.535(7) .
C19 H19A 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.410(6) .
C22 C27 1.418(6) .
C23 C24 1.401(6) .
C23 C28 1.533(6) .
C24 C25 1.384(7) .
C24 H24A 0.9500 .
C25 C26 1.386(7) .
C25 C31 1.531(6) .
C26 C27 1.393(6) .
C26 H26A 0.9500 .
C27 C34 1.526(6) .
C28 C30 1.535(8) .
C28 C29 1.538(8) .
C28 H28A 1.0000 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.515(8) .
C31 C32 1.535(9) .
C31 H31A 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.524(7) .
C34 C36 1.533(8) .
C34 H34A 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.410(6) .
C37 C42 1.415(6) .
C38 C39 1.397(6) .
C38 C43 1.529(7) .
C39 C40 1.382(8) .
C39 H39A 0.9500 .
C40 C41 1.371(8) .
C40 C46 1.529(7) .
C41 C42 1.394(6) .
C41 H41A 0.9500 .
C42 C49 1.522(7) .
C43 C44 1.519(8) .
C43 C45 1.532(8) .
C43 H43A 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 C47A 1.187(17) .
C46 C48 1.420(13) .
C46 C47 1.553(15) .
C46 C48A 1.62(2) .
C46 H46A 1.0000 .
C46 H46B 1.0000 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C47A H47D 0.9800 .
C47A H47E 0.9800 .
C47A H47F 0.9800 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C49 C50 1.49(2) .
C49 C51 1.517(8) .
C49 C50A 1.64(5) .
C49 H49 0.92(5) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C50A H50D 0.9800 .
C50A H50E 0.9800 .
C50A H50F 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
O1M C1M 1.350(14) .
O1M H1M 0.9500 .
C1M H1M1 0.9800 .
C1M H1M2 0.9800 .
C1M H1M3 0.9800 .
O2M C2M 1.218(17) .
O2M H2M 0.9500 .
C2M H2M1 0.9800 .
C2M H2M2 0.9800 .
C2M H2M3 0.9800 .
O1W H1W1 0.9800 .
O1W H1W2 0.9800 .
O1WA H1W4 0.9800 .
O1WA H1W5 0.9800 .
O1WB H1W7 0.9800 .
O1WB H1W8 0.9800 .
O2W H2W1 0.9800 .
O2W H2W2 0.9800 .
O2WA H2W4 0.9800 .
O2WA H2W5 0.9800 .
O2WB H2W7 0.9800 .
O2WB H2W8 0.9800 .
