# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1494095'
_audit_update_record             
;
2016-07-17 deposited with the CCDC.
2017-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[Na(THF)3][Co(OAr)3]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H87 Co Na O6'
_chemical_formula_weight         914.16

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.2547(4)
_cell_length_b                   22.7069(7)
_cell_length_c                   19.3859(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.9270(10)
_cell_angle_gamma                90.00
_cell_volume                     5278.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.56

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1988
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            214022
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         27.56
_reflns_number_total             12155
_reflns_number_gt                10485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0504P)²+3.5911P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12155
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.046481(16) 0.304448(8) 0.690431(10) 0.01890(6) Uani 1 1 d . . .
Na1 Na 0.34141(5) 0.09565(3) 0.66862(4) 0.03191(15) Uani 1 1 d . . .
O1 O -0.10248(9) 0.30670(5) 0.69305(6) 0.0256(2) Uani 1 1 d . . .
O2 O 0.14884(9) 0.36608(4) 0.69449(6) 0.0238(2) Uani 1 1 d . . .
O3 O 0.12642(9) 0.23544(5) 0.67701(6) 0.0252(2) Uani 1 1 d . . .
O4 O 0.49210(11) 0.05822(6) 0.74710(7) 0.0415(3) Uani 1 1 d . . .
O5 O 0.32556(12) 0.00649(7) 0.60825(8) 0.0493(4) Uani 1 1 d . . .
O6 O 0.45290(12) 0.15547(6) 0.61460(9) 0.0507(4) Uani 1 1 d . . .
C1 C -0.20447(12) 0.31676(6) 0.70437(7) 0.0197(3) Uani 1 1 d . . .
C2 C -0.24236(12) 0.28723(7) 0.76026(8) 0.0223(3) Uani 1 1 d . . .
C3 C -0.16521(13) 0.24648(7) 0.81196(8) 0.0257(3) Uani 1 1 d . . .
C4 C -0.07021(14) 0.28351(8) 0.85472(9) 0.0307(3) Uani 1 1 d . . .
H4A H -0.0211 0.2586 0.8872 0.046 Uiso 1 1 calc R . .
H4B H -0.1007 0.3133 0.8804 0.046 Uiso 1 1 calc R . .
H4C H -0.0293 0.3019 0.8233 0.046 Uiso 1 1 calc R . .
C5 C -0.11945(17) 0.19585(7) 0.77353(10) 0.0358(4) Uani 1 1 d . . .
H5A H -0.0800 0.2118 0.7398 0.054 Uiso 1 1 calc R . .
H5B H -0.1802 0.1719 0.7496 0.054 Uiso 1 1 calc R . .
H5C H -0.0696 0.1722 0.8072 0.054 Uiso 1 1 calc R . .
C6 C -0.22453(16) 0.21789(9) 0.86601(10) 0.0392(4) Uani 1 1 d . . .
H6A H -0.1732 0.1928 0.8969 0.059 Uiso 1 1 calc R . .
H6B H -0.2865 0.1949 0.8418 0.059 Uiso 1 1 calc R . .
H6C H -0.2510 0.2480 0.8932 0.059 Uiso 1 1 calc R . .
C7 C -0.35063(14) 0.29777(8) 0.76902(9) 0.0317(4) Uani 1 1 d . . .
H7 H -0.3758 0.2784 0.8050 0.038 Uiso 1 1 calc R . .
C8 C -0.42185(14) 0.33596(9) 0.72606(10) 0.0387(4) Uani 1 1 d . . .
H8 H -0.4936 0.3424 0.7332 0.046 Uiso 1 1 calc R . .
C9 C -0.38475(13) 0.36448(8) 0.67221(9) 0.0314(4) Uani 1 1 d . . .
H9 H -0.4328 0.3902 0.6434 0.038 Uiso 1 1 calc R . .
C10 C -0.27811(12) 0.35610(6) 0.65959(8) 0.0218(3) Uani 1 1 d . . .
C11 C -0.24421(12) 0.38768(7) 0.59722(8) 0.0231(3) Uani 1 1 d . . .
C12 C -0.33538(15) 0.42964(8) 0.55882(9) 0.0354(4) Uani 1 1 d . . .
H12A H -0.4023 0.4077 0.5412 0.053 Uiso 1 1 calc R . .
H12B H -0.3107 0.4481 0.5202 0.053 Uiso 1 1 calc R . .
H12C H -0.3500 0.4592 0.5911 0.053 Uiso 1 1 calc R . .
C13 C -0.13985(13) 0.42581(7) 0.62234(8) 0.0264(3) Uani 1 1 d . . .
H13A H -0.1572 0.4572 0.6514 0.040 Uiso 1 1 calc R . .
H13B H -0.1158 0.4420 0.5822 0.040 Uiso 1 1 calc R . .
H13C H -0.0813 0.4020 0.6491 0.040 Uiso 1 1 calc R . .
C14 C -0.22473(15) 0.34181(8) 0.54279(8) 0.0307(3) Uani 1 1 d . . .
H14A H -0.1676 0.3148 0.5646 0.046 Uiso 1 1 calc R . .
H14B H -0.2018 0.3614 0.5042 0.046 Uiso 1 1 calc R . .
H14C H -0.2926 0.3206 0.5255 0.046 Uiso 1 1 calc R . .
C15 C 0.14599(11) 0.42192(6) 0.67173(8) 0.0212(3) Uani 1 1 d . . .
C16 C 0.14559(12) 0.43494(6) 0.59975(8) 0.0222(3) Uani 1 1 d . . .
C17 C 0.16487(13) 0.38734(7) 0.54697(8) 0.0257(3) Uani 1 1 d . . .
C18 C 0.06253(15) 0.34728(8) 0.52626(9) 0.0321(4) Uani 1 1 d . . .
H18A H 0.0492 0.3273 0.5674 0.048 Uiso 1 1 calc R . .
H18B H 0.0758 0.3188 0.4923 0.048 Uiso 1 1 calc R . .
H18C H -0.0014 0.3706 0.5061 0.048 Uiso 1 1 calc R . .
C19 C 0.18458(17) 0.41457(8) 0.47796(10) 0.0377(4) Uani 1 1 d . . .
H19A H 0.1988 0.3838 0.4470 0.057 Uiso 1 1 calc R . .
H19B H 0.2476 0.4406 0.4881 0.057 Uiso 1 1 calc R . .
H19C H 0.1196 0.4363 0.4557 0.057 Uiso 1 1 calc R . .
C20 C 0.26864(15) 0.35018(8) 0.57762(10) 0.0359(4) Uani 1 1 d . . .
H20A H 0.2564 0.3291 0.6182 0.054 Uiso 1 1 calc R . .
H20B H 0.3321 0.3756 0.5910 0.054 Uiso 1 1 calc R . .
H20C H 0.2822 0.3227 0.5427 0.054 Uiso 1 1 calc R . .
C21 C 0.12733(13) 0.49326(7) 0.57751(9) 0.0277(3) Uani 1 1 d . . .
H21 H 0.1230 0.5022 0.5302 0.033 Uiso 1 1 calc R . .
C22 C 0.11556(14) 0.53803(7) 0.62374(10) 0.0326(4) Uani 1 1 d . . .
H22 H 0.0989 0.5761 0.6071 0.039 Uiso 1 1 calc R . .
C23 C 0.12868(13) 0.52589(7) 0.69463(10) 0.0304(3) Uani 1 1 d . . .
H23 H 0.1251 0.5566 0.7258 0.036 Uiso 1 1 calc R . .
C24 C 0.14723(12) 0.46878(7) 0.72078(8) 0.0236(3) Uani 1 1 d . . .
C25 C 0.16809(14) 0.45739(7) 0.80072(9) 0.0300(3) Uani 1 1 d . . .
C26 C 0.18579(18) 0.51500(9) 0.84325(11) 0.0423(4) Uani 1 1 d . . .
H26A H 0.1190 0.5383 0.8326 0.063 Uiso 1 1 calc R . .
H26B H 0.2464 0.5366 0.8310 0.063 Uiso 1 1 calc R . .
H26C H 0.2030 0.5061 0.8927 0.063 Uiso 1 1 calc R . .
C27 C 0.06810(17) 0.42572(9) 0.82011(10) 0.0408(4) Uani 1 1 d . . .
H27A H 0.0025 0.4495 0.8063 0.061 Uiso 1 1 calc R . .
H27B H 0.0822 0.4192 0.8701 0.061 Uiso 1 1 calc R . .
H27C H 0.0570 0.3885 0.7961 0.061 Uiso 1 1 calc R . .
C28 C 0.27515(17) 0.42091(9) 0.82408(10) 0.0437(5) Uani 1 1 d . . .
H28A H 0.2867 0.4132 0.8738 0.066 Uiso 1 1 calc R . .
H28B H 0.3376 0.4425 0.8142 0.066 Uiso 1 1 calc R . .
H28C H 0.2679 0.3843 0.7988 0.066 Uiso 1 1 calc R . .
C29 C 0.14860(12) 0.18051(6) 0.69797(8) 0.0213(3) Uani 1 1 d . . .
C30 C 0.22171(12) 0.16734(7) 0.76409(8) 0.0233(3) Uani 1 1 d . . .
C31 C 0.28620(13) 0.21579(7) 0.81114(8) 0.0261(3) Uani 1 1 d . . .
C32 C 0.34978(14) 0.25538(8) 0.76861(9) 0.0327(4) Uani 1 1 d . . .
H32A H 0.2979 0.2737 0.7308 0.049 Uiso 1 1 calc R . .
H32B H 0.4018 0.2320 0.7496 0.049 Uiso 1 1 calc R . .
H32C H 0.3894 0.2852 0.7989 0.049 Uiso 1 1 calc R . .
C33 C 0.20605(15) 0.25277(8) 0.84458(9) 0.0342(4) Uani 1 1 d . . .
H33A H 0.1518 0.2712 0.8081 0.051 Uiso 1 1 calc R . .
H33B H 0.2473 0.2825 0.8742 0.051 Uiso 1 1 calc R . .
H33C H 0.1688 0.2278 0.8724 0.051 Uiso 1 1 calc R . .
C34 C 0.37432(15) 0.19033(9) 0.87209(10) 0.0378(4) Uani 1 1 d . . .
H34A H 0.4156 0.2219 0.8982 0.057 Uiso 1 1 calc R . .
H34B H 0.4243 0.1653 0.8534 0.057 Uiso 1 1 calc R . .
H34C H 0.3380 0.1678 0.9027 0.057 Uiso 1 1 calc R . .
C35 C 0.23220(14) 0.10849(7) 0.78614(9) 0.0305(3) Uani 1 1 d . . .
H35 H 0.2742 0.0995 0.8337 0.037 Uiso 1 1 calc R . .
C36 C 0.17900(15) 0.06303(7) 0.74484(10) 0.0340(4) Uani 1 1 d . . .
H36 H 0.1788 0.0232 0.7643 0.041 Uiso 1 1 calc R . .
C37 C 0.11737(14) 0.07552(7) 0.67776(9) 0.0291(3) Uani 1 1 d . . .
H37 H 0.0760 0.0436 0.6499 0.035 Uiso 1 1 calc R . .
C38 C 0.10314(12) 0.13311(7) 0.65221(8) 0.0230(3) Uani 1 1 d . . .
C39 C 0.04103(13) 0.14450(7) 0.57577(8) 0.0254(3) Uani 1 1 d . . .
C40 C -0.06836(14) 0.17803(8) 0.57430(10) 0.0346(4) Uani 1 1 d . . .
H40A H -0.1157 0.1552 0.5978 0.052 Uiso 1 1 calc R . .
H40B H -0.1055 0.1847 0.5263 0.052 Uiso 1 1 calc R . .
H40C H -0.0522 0.2152 0.5979 0.052 Uiso 1 1 calc R . .
C41 C 0.11785(15) 0.17913(8) 0.53694(9) 0.0330(4) Uani 1 1 d . . .
H41A H 0.1410 0.2150 0.5620 0.050 Uiso 1 1 calc R . .
H41B H 0.0783 0.1883 0.4901 0.050 Uiso 1 1 calc R . .
H41C H 0.1822 0.1557 0.5345 0.050 Uiso 1 1 calc R . .
C42 C 0.01077(16) 0.08725(8) 0.53408(10) 0.0353(4) Uani 1 1 d . . .
H42A H 0.0772 0.0646 0.5349 0.053 Uiso 1 1 calc R . .
H42B H -0.0235 0.0965 0.4862 0.053 Uiso 1 1 calc R . .
H42C H -0.0403 0.0648 0.5551 0.053 Uiso 1 1 calc R . .
C43 C 0.57922(15) 0.09267(8) 0.78914(10) 0.0365(4) Uani 1 1 d . . .
H43A H 0.5583 0.1339 0.7882 0.044 Uiso 1 1 calc R . .
H43B H 0.6477 0.0890 0.7719 0.044 Uiso 1 1 calc R . .
C44 C 0.59399(17) 0.06829(9) 0.86284(10) 0.0425(4) Uani 1 1 d . . .
H44A H 0.5395 0.0845 0.8875 0.051 Uiso 1 1 calc R . .
H44B H 0.6684 0.0757 0.8901 0.051 Uiso 1 1 calc R . .
C45 C 0.57443(16) 0.00285(10) 0.84782(12) 0.0458(5) Uani 1 1 d . . .
H45A H 0.6417 -0.0163 0.8402 0.055 Uiso 1 1 calc R . .
H45B H 0.5493 -0.0167 0.8863 0.055 Uiso 1 1 calc R . .
C46 C 0.48479(17) 0.00251(9) 0.78164(12) 0.0464(5) Uani 1 1 d . . .
H46A H 0.4965 -0.0298 0.7512 0.056 Uiso 1 1 calc R . .
H46B H 0.4119 -0.0020 0.7932 0.056 Uiso 1 1 calc R . .
C47 C 0.2630(2) -0.04587(10) 0.61517(15) 0.0575(6) Uani 1 1 d . . .
H47A H 0.1843 -0.0395 0.5960 0.069 Uiso 1 1 calc R . .
H47B H 0.2722 -0.0568 0.6644 0.069 Uiso 1 1 calc R . .
C48 C 0.3078(2) -0.09338(12) 0.57480(18) 0.0711(7) Uani 1 1 d . . .
H48A H 0.3034 -0.1316 0.5964 0.085 Uiso 1 1 calc R . .
H48B H 0.2670 -0.0948 0.5263 0.085 Uiso 1 1 calc R . .
C49 C 0.4207(3) -0.07662(17) 0.5784(3) 0.1230(18) Uani 1 1 d . . .
H49A H 0.4481 -0.0922 0.5386 0.148 Uiso 1 1 calc R . .
H49B H 0.4681 -0.0907 0.6217 0.148 Uiso 1 1 calc R . .
C50 C 0.4178(3) -0.00965(14) 0.57650(19) 0.0827(10) Uani 1 1 d . . .
H50A H 0.4870 0.0066 0.6030 0.099 Uiso 1 1 calc R . .
H50B H 0.4061 0.0046 0.5283 0.099 Uiso 1 1 calc R . .
C51 C 0.4213(2) 0.21093(12) 0.5816(2) 0.0800(10) Uani 1 1 d . . .
H51A H 0.4042 0.2387 0.6159 0.096 Uiso 1 1 calc R . .
H51B H 0.3555 0.2063 0.5444 0.096 Uiso 1 1 calc R . .
C52 C 0.5125(2) 0.23220(15) 0.5529(2) 0.0946(12) Uani 1 1 d . . .
H52A H 0.5254 0.2736 0.5643 0.114 Uiso 1 1 calc R . .
H52B H 0.4954 0.2281 0.5019 0.114 Uiso 1 1 calc R . .
C53 C 0.6109(2) 0.19839(11) 0.58244(16) 0.0586(6) Uani 1 1 d . . .
H53A H 0.6644 0.2223 0.6143 0.070 Uiso 1 1 calc R . .
H53B H 0.6459 0.1833 0.5455 0.070 Uiso 1 1 calc R . .
C54 C 0.5705(2) 0.15016(15) 0.6203(2) 0.0862(11) Uani 1 1 d . . .
H54A H 0.5873 0.1128 0.6007 0.103 Uiso 1 1 calc R . .
H54B H 0.6078 0.1512 0.6696 0.103 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.8374(11) . ?
Co1 O2 1.8701(10) . ?
Co1 O3 1.8943(11) . ?
Na1 O4 2.2990(14) . ?
Na1 O6 2.3239(15) . ?
Na1 O5 2.3264(16) . ?
Na1 C36 2.8121(19) . ?
Na1 C37 2.8248(18) . ?
Na1 C35 2.8856(18) . ?
Na1 C38 2.9945(16) . ?
Na1 C30 3.0575(16) . ?
O1 C1 1.3326(18) . ?
O2 C15 1.3406(17) . ?
O3 C29 1.3225(18) . ?
O4 C43 1.434(2) . ?
O4 C46 1.443(2) . ?
O5 C47 1.436(3) . ?
O5 C50 1.441(3) . ?
O6 C54 1.427(3) . ?
O6 C51 1.429(3) . ?
C1 C10 1.429(2) . ?
C1 C2 1.431(2) . ?
C2 C7 1.393(2) . ?
C2 C3 1.537(2) . ?
C3 C4 1.533(2) . ?
C3 C6 1.537(2) . ?
C3 C5 1.537(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.381(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.535(2) . ?
C11 C14 1.536(2) . ?
C11 C13 1.538(2) . ?
C11 C12 1.538(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C24 1.425(2) . ?
C15 C16 1.426(2) . ?
C16 C21 1.396(2) . ?
C16 C17 1.540(2) . ?
C17 C18 1.534(2) . ?
C17 C19 1.537(2) . ?
C17 C20 1.539(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.382(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.540(2) . ?
C25 C27 1.533(2) . ?
C25 C26 1.538(2) . ?
C25 C28 1.539(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C38 1.432(2) . ?
C29 C30 1.436(2) . ?
C30 C35 1.401(2) . ?
C30 C31 1.539(2) . ?
C31 C33 1.534(2) . ?
C31 C32 1.536(2) . ?
C31 C34 1.539(2) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.384(3) . ?
C35 H35 0.9800 . ?
C36 C37 1.391(2) . ?
C36 H36 0.9800 . ?
C37 C38 1.396(2) . ?
C37 H37 0.9800 . ?
C38 C39 1.541(2) . ?
C39 C42 1.535(2) . ?
C39 C40 1.537(2) . ?
C39 C41 1.538(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.508(3) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.524(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.507(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.502(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.423(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.521(5) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.432(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.444(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.461(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 129.76(5) . . ?
O1 Co1 O3 124.87(5) . . ?
O2 Co1 O3 105.27(5) . . ?
O4 Na1 O6 92.73(5) . . ?
O4 Na1 O5 89.05(6) . . ?
O6 Na1 O5 106.12(6) . . ?
O4 Na1 C36 96.54(6) . . ?
O6 Na1 C36 159.49(6) . . ?
O5 Na1 C36 92.33(6) . . ?
O4 Na1 C37 123.84(5) . . ?
O6 Na1 C37 142.41(6) . . ?
O5 Na1 C37 84.81(5) . . ?
C36 Na1 C37 28.58(5) . . ?
O4 Na1 C35 87.43(5) . . ?
O6 Na1 C35 135.12(6) . . ?
O5 Na1 C35 118.75(6) . . ?
C36 Na1 C35 28.08(5) . . ?
C37 Na1 C35 49.57(5) . . ?
O4 Na1 C38 143.86(5) . . ?
O6 Na1 C38 115.93(5) . . ?
O5 Na1 C38 102.45(5) . . ?
C36 Na1 C38 49.47(5) . . ?
C37 Na1 C38 27.57(4) . . ?
C35 Na1 C38 56.91(5) . . ?
O4 Na1 C30 102.50(5) . . ?
O6 Na1 C30 111.22(6) . . ?
O5 Na1 C30 140.10(5) . . ?
C36 Na1 C30 48.85(5) . . ?
C37 Na1 C30 56.91(5) . . ?
C35 Na1 C30 27.07(4) . . ?
C38 Na1 C30 48.23(4) . . ?
C1 O1 Co1 168.61(11) . . ?
C15 O2 Co1 136.25(9) . . ?
C29 O3 Co1 144.81(10) . . ?
C43 O4 C46 108.96(14) . . ?
C43 O4 Na1 125.19(11) . . ?
C46 O4 Na1 120.85(11) . . ?
C47 O5 C50 108.06(18) . . ?
C47 O5 Na1 131.63(13) . . ?
C50 O5 Na1 116.41(14) . . ?
C54 O6 C51 106.55(17) . . ?
C54 O6 Na1 126.43(13) . . ?
C51 O6 Na1 125.93(13) . . ?
O1 C1 C10 120.22(13) . . ?
O1 C1 C2 120.43(13) . . ?
C10 C1 C2 119.34(13) . . ?
C7 C2 C1 118.57(14) . . ?
C7 C2 C3 119.80(13) . . ?
C1 C2 C3 121.58(13) . . ?
C4 C3 C6 106.04(14) . . ?
C4 C3 C2 108.56(13) . . ?
C6 C3 C2 112.64(13) . . ?
C4 C3 C5 111.09(14) . . ?
C6 C3 C5 106.61(14) . . ?
C2 C3 C5 111.78(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C2 122.25(15) . . ?
C8 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C7 C8 C9 118.94(15) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 122.42(15) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 H9 118.8 . . ?
C9 C10 C1 118.48(13) . . ?
C9 C10 C11 119.45(13) . . ?
C1 C10 C11 122.05(13) . . ?
C10 C11 C14 109.28(13) . . ?
C10 C11 C13 110.88(12) . . ?
C14 C11 C13 111.24(13) . . ?
C10 C11 C12 112.50(13) . . ?
C14 C11 C12 106.73(13) . . ?
C13 C11 C12 106.12(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C24 119.39(13) . . ?
O2 C15 C16 120.86(13) . . ?
C24 C15 C16 119.72(13) . . ?
C21 C16 C15 117.83(14) . . ?
C21 C16 C17 119.82(14) . . ?
C15 C16 C17 122.34(13) . . ?
C18 C17 C19 106.13(14) . . ?
C18 C17 C20 109.97(14) . . ?
C19 C17 C20 106.89(14) . . ?
C18 C17 C16 111.14(13) . . ?
C19 C17 C16 111.67(13) . . ?
C20 C17 C16 110.86(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 121.92(15) . . ?
C22 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C23 C22 C21 119.55(15) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.69(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C15 118.28(15) . . ?
C23 C24 C25 120.20(14) . . ?
C15 C24 C25 121.53(13) . . ?
C27 C25 C26 107.39(15) . . ?
C27 C25 C28 110.57(16) . . ?
C26 C25 C28 106.44(15) . . ?
C27 C25 C24 110.53(14) . . ?
C26 C25 C24 111.88(14) . . ?
C28 C25 C24 109.92(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 C29 C38 119.31(13) . . ?
O3 C29 C30 121.43(14) . . ?
C38 C29 C30 119.19(13) . . ?
C35 C30 C29 118.18(14) . . ?
C35 C30 C31 119.84(14) . . ?
C29 C30 C31 121.97(13) . . ?
C35 C30 Na1 69.61(9) . . ?
C29 C30 Na1 81.92(9) . . ?
C31 C30 Na1 119.17(9) . . ?
C33 C31 C32 110.26(14) . . ?
C33 C31 C30 110.27(13) . . ?
C32 C31 C30 110.83(13) . . ?
C33 C31 C34 106.86(14) . . ?
C32 C31 C34 106.18(13) . . ?
C30 C31 C34 112.29(14) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C30 122.16(15) . . ?
C36 C35 Na1 73.01(10) . . ?
C30 C35 Na1 83.32(9) . . ?
C36 C35 H35 118.8 . . ?
C30 C35 H35 118.8 . . ?
Na1 C35 H35 118.8 . . ?
C35 C36 C37 119.24(15) . . ?
C35 C36 Na1 78.91(10) . . ?
C37 C36 Na1 76.21(10) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
Na1 C36 H36 120.2 . . ?
C36 C37 C38 121.75(15) . . ?
C36 C37 Na1 75.21(10) . . ?
C38 C37 Na1 82.99(9) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
Na1 C37 H37 118.9 . . ?
C37 C38 C29 118.68(14) . . ?
C37 C38 C39 119.91(14) . . ?
C29 C38 C39 121.40(13) . . ?
C37 C38 Na1 69.44(9) . . ?
C29 C38 Na1 84.36(8) . . ?
C39 C38 Na1 115.26(9) . . ?
C42 C39 C40 107.15(13) . . ?
C42 C39 C41 106.32(14) . . ?
C40 C39 C41 110.94(14) . . ?
C42 C39 C38 112.44(13) . . ?
C40 C39 C38 110.89(13) . . ?
C41 C39 C38 109.01(13) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4 C43 C44 105.53(15) . . ?
O4 C43 H43A 110.6 . . ?
C44 C43 H43A 110.6 . . ?
O4 C43 H43B 110.6 . . ?
C44 C43 H43B 110.6 . . ?
H43A C43 H43B 108.8 . . ?
C43 C44 C45 101.17(16) . . ?
C43 C44 H44A 111.5 . . ?
C45 C44 H44A 111.5 . . ?
C43 C44 H44B 111.5 . . ?
C45 C44 H44B 111.5 . . ?
H44A C44 H44B 109.4 . . ?
C46 C45 C44 103.06(16) . . ?
C46 C45 H45A 111.2 . . ?
C44 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
C44 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
O4 C46 C45 106.64(16) . . ?
O4 C46 H46A 110.4 . . ?
C45 C46 H46A 110.4 . . ?
O4 C46 H46B 110.4 . . ?
C45 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O5 C47 C48 106.7(2) . . ?
O5 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O5 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C49 C48 C47 103.8(2) . . ?
C49 C48 H48A 111.0 . . ?
C47 C48 H48A 111.0 . . ?
C49 C48 H48B 111.0 . . ?
C47 C48 H48B 111.0 . . ?
H48A C48 H48B 109.0 . . ?
C48 C49 C50 104.4(3) . . ?
C48 C49 H49A 110.9 . . ?
C50 C49 H49A 110.9 . . ?
C48 C49 H49B 110.9 . . ?
C50 C49 H49B 110.9 . . ?
H49A C49 H49B 108.9 . . ?
O5 C50 C49 105.1(2) . . ?
O5 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
O5 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
O6 C51 C52 108.1(2) . . ?
O6 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O6 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C51 C52 C53 108.7(2) . . ?
C51 C52 H52A 110.0 . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
C53 C52 H52B 110.0 . . ?
H52A C52 H52B 108.3 . . ?
C52 C53 C54 104.9(2) . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.8 . . ?
O6 C54 C53 109.8(2) . . ?
O6 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
O6 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C1 -38.6(5) . . . . ?
O3 Co1 O1 C1 145.4(5) . . . . ?
O1 Co1 O2 C15 -34.58(16) . . . . ?
O3 Co1 O2 C15 142.04(14) . . . . ?
O1 Co1 O3 C29 -49.46(19) . . . . ?
O2 Co1 O3 C29 133.71(17) . . . . ?
O6 Na1 O4 C43 49.69(15) . . . . ?
O5 Na1 O4 C43 155.78(14) . . . . ?
C36 Na1 O4 C43 -111.99(14) . . . . ?
C37 Na1 O4 C43 -121.12(14) . . . . ?
C35 Na1 O4 C43 -85.39(14) . . . . ?
C38 Na1 O4 C43 -94.18(15) . . . . ?
C30 Na1 O4 C43 -62.75(14) . . . . ?
O6 Na1 O4 C46 -158.16(15) . . . . ?
O5 Na1 O4 C46 -52.07(15) . . . . ?
C36 Na1 O4 C46 40.17(16) . . . . ?
C37 Na1 O4 C46 31.04(17) . . . . ?
C35 Na1 O4 C46 66.77(15) . . . . ?
C38 Na1 O4 C46 57.98(18) . . . . ?
C30 Na1 O4 C46 89.40(15) . . . . ?
O4 Na1 O5 C47 91.1(2) . . . . ?
O6 Na1 O5 C47 -176.34(19) . . . . ?
C36 Na1 O5 C47 -5.4(2) . . . . ?
C37 Na1 O5 C47 -33.01(19) . . . . ?
C35 Na1 O5 C47 4.6(2) . . . . ?
C38 Na1 O5 C47 -54.3(2) . . . . ?
C30 Na1 O5 C47 -17.4(2) . . . . ?
O4 Na1 O5 C50 -63.7(2) . . . . ?
O6 Na1 O5 C50 28.9(2) . . . . ?
C36 Na1 O5 C50 -160.2(2) . . . . ?
C37 Na1 O5 C50 172.2(2) . . . . ?
C35 Na1 O5 C50 -150.2(2) . . . . ?
C38 Na1 O5 C50 150.9(2) . . . . ?
C30 Na1 O5 C50 -172.17(19) . . . . ?
O4 Na1 O6 C54 16.4(3) . . . . ?
O5 Na1 O6 C54 -73.4(3) . . . . ?
C36 Na1 O6 C54 133.4(3) . . . . ?
C37 Na1 O6 C54 -176.1(2) . . . . ?
C35 Na1 O6 C54 105.5(3) . . . . ?
C38 Na1 O6 C54 173.7(2) . . . . ?
C30 Na1 O6 C54 121.0(2) . . . . ?
O4 Na1 O6 C51 -150.0(2) . . . . ?
O5 Na1 O6 C51 120.2(2) . . . . ?
C36 Na1 O6 C51 -33.0(3) . . . . ?
C37 Na1 O6 C51 17.5(3) . . . . ?
C35 Na1 O6 C51 -60.9(3) . . . . ?
C38 Na1 O6 C51 7.3(3) . . . . ?
C30 Na1 O6 C51 -45.4(2) . . . . ?
Co1 O1 C1 C10 94.6(5) . . . . ?
Co1 O1 C1 C2 -87.0(5) . . . . ?
O1 C1 C2 C7 -178.22(14) . . . . ?
C10 C1 C2 C7 0.2(2) . . . . ?
O1 C1 C2 C3 4.2(2) . . . . ?
C10 C1 C2 C3 -177.38(13) . . . . ?
C7 C2 C3 C4 -112.71(16) . . . . ?
C1 C2 C3 C4 64.84(18) . . . . ?
C7 C2 C3 C6 4.4(2) . . . . ?
C1 C2 C3 C6 -178.05(15) . . . . ?
C7 C2 C3 C5 124.41(16) . . . . ?
C1 C2 C3 C5 -58.05(19) . . . . ?
C1 C2 C7 C8 -0.5(3) . . . . ?
C3 C2 C7 C8 177.11(17) . . . . ?
C2 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C1 -0.4(3) . . . . ?
C8 C9 C10 C11 177.91(17) . . . . ?
O1 C1 C10 C9 178.64(14) . . . . ?
C2 C1 C10 C9 0.2(2) . . . . ?
O1 C1 C10 C11 0.4(2) . . . . ?
C2 C1 C10 C11 -177.99(13) . . . . ?
C9 C10 C11 C14 -114.14(16) . . . . ?
C1 C10 C11 C14 64.06(18) . . . . ?
C9 C10 C11 C13 122.90(16) . . . . ?
C1 C10 C11 C13 -58.90(18) . . . . ?
C9 C10 C11 C12 4.2(2) . . . . ?
C1 C10 C11 C12 -177.57(14) . . . . ?
Co1 O2 C15 C24 104.12(16) . . . . ?
Co1 O2 C15 C16 -78.04(18) . . . . ?
O2 C15 C16 C21 171.47(13) . . . . ?
C24 C15 C16 C21 -10.7(2) . . . . ?
O2 C15 C16 C17 -8.8(2) . . . . ?
C24 C15 C16 C17 169.06(13) . . . . ?
C21 C16 C17 C18 -106.66(16) . . . . ?
C15 C16 C17 C18 73.59(18) . . . . ?
C21 C16 C17 C19 11.6(2) . . . . ?
C15 C16 C17 C19 -168.11(14) . . . . ?
C21 C16 C17 C20 130.71(15) . . . . ?
C15 C16 C17 C20 -49.04(19) . . . . ?
C15 C16 C21 C22 3.3(2) . . . . ?
C17 C16 C21 C22 -176.48(15) . . . . ?
C16 C21 C22 C23 4.0(2) . . . . ?
C21 C22 C23 C24 -3.8(3) . . . . ?
C22 C23 C24 C15 -3.6(2) . . . . ?
C22 C23 C24 C25 176.54(15) . . . . ?
O2 C15 C24 C23 -171.24(13) . . . . ?
C16 C15 C24 C23 10.9(2) . . . . ?
O2 C15 C24 C25 8.6(2) . . . . ?
C16 C15 C24 C25 -169.27(13) . . . . ?
C23 C24 C25 C27 109.54(17) . . . . ?
C15 C24 C25 C27 -70.31(19) . . . . ?
C23 C24 C25 C26 -10.1(2) . . . . ?
C15 C24 C25 C26 170.07(14) . . . . ?
C23 C24 C25 C28 -128.13(16) . . . . ?
C15 C24 C25 C28 52.03(19) . . . . ?
Co1 O3 C29 C38 108.64(18) . . . . ?
Co1 O3 C29 C30 -74.5(2) . . . . ?
O3 C29 C30 C35 173.48(14) . . . . ?
C38 C29 C30 C35 -9.7(2) . . . . ?
O3 C29 C30 C31 -5.4(2) . . . . ?
C38 C29 C30 C31 171.42(13) . . . . ?
O3 C29 C30 Na1 -124.89(13) . . . . ?
C38 C29 C30 Na1 51.97(12) . . . . ?
O4 Na1 C30 C35 -57.65(10) . . . . ?
O6 Na1 C30 C35 -155.61(10) . . . . ?
O5 Na1 C30 C35 46.16(13) . . . . ?
C36 Na1 C30 C35 30.12(10) . . . . ?
C37 Na1 C30 C35 64.78(10) . . . . ?
C38 Na1 C30 C35 98.00(11) . . . . ?
O4 Na1 C30 C29 178.18(9) . . . . ?
O6 Na1 C30 C29 80.22(10) . . . . ?
O5 Na1 C30 C29 -78.01(12) . . . . ?
C36 Na1 C30 C29 -94.04(10) . . . . ?
C37 Na1 C30 C29 -59.38(9) . . . . ?
C35 Na1 C30 C29 -124.17(14) . . . . ?
C38 Na1 C30 C29 -26.17(8) . . . . ?
O4 Na1 C30 C31 55.95(11) . . . . ?
O6 Na1 C30 C31 -42.00(12) . . . . ?
O5 Na1 C30 C31 159.76(11) . . . . ?
C36 Na1 C30 C31 143.73(13) . . . . ?
C37 Na1 C30 C31 178.39(12) . . . . ?
C35 Na1 C30 C31 113.61(15) . . . . ?
C38 Na1 C30 C31 -148.39(13) . . . . ?
C35 C30 C31 C33 -107.68(17) . . . . ?
C29 C30 C31 C33 71.22(18) . . . . ?
Na1 C30 C31 C33 170.35(10) . . . . ?
C35 C30 C31 C32 129.94(15) . . . . ?
C29 C30 C31 C32 -51.16(19) . . . . ?
Na1 C30 C31 C32 47.97(15) . . . . ?
C35 C30 C31 C34 11.4(2) . . . . ?
C29 C30 C31 C34 -169.73(14) . . . . ?
Na1 C30 C31 C34 -70.60(15) . . . . ?
C29 C30 C35 C36 3.2(2) . . . . ?
C31 C30 C35 C36 -177.81(15) . . . . ?
Na1 C30 C35 C36 -65.09(15) . . . . ?
C29 C30 C35 Na1 68.33(13) . . . . ?
C31 C30 C35 Na1 -112.73(13) . . . . ?
O4 Na1 C35 C36 -109.05(10) . . . . ?
O6 Na1 C35 C36 159.66(10) . . . . ?
O5 Na1 C35 C36 -21.56(12) . . . . ?
C37 Na1 C35 C36 31.36(9) . . . . ?
C38 Na1 C35 C36 64.77(10) . . . . ?
C30 Na1 C35 C36 126.60(15) . . . . ?
O4 Na1 C35 C30 124.35(10) . . . . ?
O6 Na1 C35 C30 33.06(13) . . . . ?
O5 Na1 C35 C30 -148.15(10) . . . . ?
C36 Na1 C35 C30 -126.60(15) . . . . ?
C37 Na1 C35 C30 -95.24(11) . . . . ?
C38 Na1 C35 C30 -61.83(9) . . . . ?
C30 C35 C36 C37 3.2(3) . . . . ?
Na1 C35 C36 C37 -67.17(15) . . . . ?
C30 C35 C36 Na1 70.38(15) . . . . ?
O4 Na1 C36 C35 71.89(10) . . . . ?
O6 Na1 C36 C35 -44.4(2) . . . . ?
O5 Na1 C36 C35 161.19(10) . . . . ?
C37 Na1 C36 C35 -124.10(15) . . . . ?
C38 Na1 C36 C35 -94.38(11) . . . . ?
C30 Na1 C36 C35 -29.02(9) . . . . ?
O4 Na1 C36 C37 -164.01(10) . . . . ?
O6 Na1 C36 C37 79.7(2) . . . . ?
O5 Na1 C36 C37 -74.71(11) . . . . ?
C35 Na1 C36 C37 124.10(15) . . . . ?
C38 Na1 C36 C37 29.72(9) . . . . ?
C30 Na1 C36 C37 95.08(11) . . . . ?
C35 C36 C37 C38 -3.2(3) . . . . ?
Na1 C36 C37 C38 -71.83(15) . . . . ?
C35 C36 C37 Na1 68.64(16) . . . . ?
O4 Na1 C37 C36 19.24(12) . . . . ?
O6 Na1 C37 C36 -145.59(12) . . . . ?
O5 Na1 C37 C36 104.59(11) . . . . ?
C35 Na1 C37 C36 -30.80(10) . . . . ?
C38 Na1 C37 C36 -125.51(15) . . . . ?
C30 Na1 C37 C36 -63.54(10) . . . . ?
O4 Na1 C37 C38 144.74(10) . . . . ?
O6 Na1 C37 C38 -20.09(16) . . . . ?
O5 Na1 C37 C38 -129.91(10) . . . . ?
C36 Na1 C37 C38 125.51(15) . . . . ?
C35 Na1 C37 C38 94.70(11) . . . . ?
C30 Na1 C37 C38 61.97(9) . . . . ?
C36 C37 C38 C29 -3.3(2) . . . . ?
Na1 C37 C38 C29 -71.04(13) . . . . ?
C36 C37 C38 C39 175.81(15) . . . . ?
Na1 C37 C38 C39 108.06(13) . . . . ?
C36 C37 C38 Na1 67.75(15) . . . . ?
O3 C29 C38 C37 -173.36(13) . . . . ?
C30 C29 C38 C37 9.7(2) . . . . ?
O3 C29 C38 C39 7.5(2) . . . . ?
C30 C29 C38 C39 -169.38(13) . . . . ?
O3 C29 C38 Na1 123.79(12) . . . . ?
C30 C29 C38 Na1 -53.14(12) . . . . ?
O4 Na1 C38 C37 -54.39(14) . . . . ?
O6 Na1 C38 C37 166.53(11) . . . . ?
O5 Na1 C38 C37 51.48(11) . . . . ?
C36 Na1 C38 C37 -30.82(10) . . . . ?
C35 Na1 C38 C37 -64.89(10) . . . . ?
C30 Na1 C38 C37 -97.43(11) . . . . ?
O4 Na1 C38 C29 69.12(12) . . . . ?
O6 Na1 C38 C29 -69.96(10) . . . . ?
O5 Na1 C38 C29 174.99(9) . . . . ?
C36 Na1 C38 C29 92.69(10) . . . . ?
C37 Na1 C38 C29 123.51(14) . . . . ?
C35 Na1 C38 C29 58.62(9) . . . . ?
C30 Na1 C38 C29 26.09(8) . . . . ?
O4 Na1 C38 C39 -168.71(10) . . . . ?
O6 Na1 C38 C39 52.21(12) . . . . ?
O5 Na1 C38 C39 -62.84(11) . . . . ?
C36 Na1 C38 C39 -145.14(13) . . . . ?
C37 Na1 C38 C39 -114.32(15) . . . . ?
C35 Na1 C38 C39 -179.21(12) . . . . ?
C30 Na1 C38 C39 148.25(12) . . . . ?
C37 C38 C39 C42 -5.3(2) . . . . ?
C29 C38 C39 C42 173.75(14) . . . . ?
Na1 C38 C39 C42 74.50(14) . . . . ?
C37 C38 C39 C40 114.61(16) . . . . ?
C29 C38 C39 C40 -66.31(18) . . . . ?
Na1 C38 C39 C40 -165.56(11) . . . . ?
C37 C38 C39 C41 -122.97(16) . . . . ?
C29 C38 C39 C41 56.12(18) . . . . ?
Na1 C38 C39 C41 -43.14(15) . . . . ?
C46 O4 C43 C44 -22.5(2) . . . . ?
Na1 O4 C43 C44 132.42(13) . . . . ?
O4 C43 C44 C45 36.31(19) . . . . ?
C43 C44 C45 C46 -36.1(2) . . . . ?
C43 O4 C46 C45 -1.2(2) . . . . ?
Na1 O4 C46 C45 -157.37(13) . . . . ?
C44 C45 C46 O4 23.9(2) . . . . ?
C50 O5 C47 C48 -9.9(3) . . . . ?
Na1 O5 C47 C48 -166.21(17) . . . . ?
O5 C47 C48 C49 28.5(4) . . . . ?
C47 C48 C49 C50 -34.6(4) . . . . ?
C47 O5 C50 C49 -11.2(4) . . . . ?
Na1 O5 C50 C49 149.2(2) . . . . ?
C48 C49 C50 O5 29.2(4) . . . . ?
C54 O6 C51 C52 13.4(4) . . . . ?
Na1 O6 C51 C52 -178.0(2) . . . . ?
O6 C51 C52 C53 -14.3(4) . . . . ?
C51 C52 C53 C54 9.3(4) . . . . ?
C51 O6 C54 C53 -7.7(4) . . . . ?
Na1 O6 C54 C53 -176.20(19) . . . . ?
C52 C53 C54 O6 -0.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.057
