#------------------------------------------------------------------------------
#$Date: 2022-05-31 01:58:43 +0300 (Tue, 31 May 2022) $
#$Revision: 275696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710375.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_7710375
loop_
_publ_author_name
'Petrus, Rafał'
'Lis, Tadeusz'
'Kowaliński, Adrian'
_publ_section_title
;
 Use of heterometallic magnesium-alkali metal aryloxides in ring-opening
 polymerization of cyclic esters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00731B
_journal_year                    2022
_chemical_formula_moiety         'C78 H82 Mg4 Na2 O28, 2(C4 H8 O)'
_chemical_formula_sum            'C86 H98 Mg4 Na2 O30'
_chemical_formula_weight         1754.86
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-11-22 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.54(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.285(3)
_cell_length_b                   13.750(3)
_cell_length_c                   18.986(4)
_cell_measurement_reflns_used    12216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.8299
_cell_measurement_theta_min      2.8095
_cell_volume                     4325.7(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2007)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'KUMA KM-4 CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41380
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.815
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         10372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6235
_reflns_number_total             10372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00731b2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710375
_shelx_shelxl_version_number     2014/7
_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   0.954
_shelx_estimated_absorpt_t_max   0.972
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
Mg1 Mg 0.44716(4) 0.43029(5) 0.53521(3) 0.01582(15) Uani 1 1 d . . . . .
Mg2 Mg 0.51945(4) 0.40080(5) 0.70136(3) 0.01764(15) Uani 1 1 d . . . . .
Na1 Na 0.33327(4) 0.37546(6) 0.63109(4) 0.02187(18) Uani 1 1 d . . . . .
O1 O 0.32741(7) 0.42377(10) 0.51162(7) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.27325(11) 0.45570(14) 0.45283(10) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.19046(12) 0.44060(15) 0.44667(11) 0.0245(5) Uani 1 1 d . . . . .
H2 H 0.1760 0.4125 0.4869 0.029 Uiso 1 1 calc R U . . .
C3 C 0.13008(12) 0.46542(17) 0.38409(13) 0.0325(5) Uani 1 1 d . . . . .
H3 H 0.0753 0.4538 0.3820 0.039 Uiso 1 1 calc R U . . .
C4 C 0.14862(13) 0.50723(19) 0.32419(12) 0.0357(6) Uani 1 1 d . . . . .
H4 H 0.1072 0.5227 0.2807 0.043 Uiso 1 1 calc R U . . .
C5 C 0.22837(12) 0.52574(16) 0.32927(11) 0.0273(5) Uani 1 1 d . . . . .
H5 H 0.2412 0.5549 0.2887 0.033 Uiso 1 1 calc R U . . .
C6 C 0.29152(11) 0.50298(14) 0.39251(10) 0.0193(4) Uani 1 1 d . . . . .
C7 C 0.37406(11) 0.53165(13) 0.39157(10) 0.0158(4) Uani 1 1 d . . . . .
O2 O 0.43325(7) 0.52860(9) 0.45165(7) 0.0164(3) Uani 1 1 d . . . . .
O3 O 0.38386(8) 0.56193(10) 0.33233(7) 0.0201(3) Uani 1 1 d . . . . .
O4 O 0.46976(8) 0.31708(9) 0.60862(7) 0.0184(3) Uani 1 1 d . . . . .
C8 C 0.46222(11) 0.22172(14) 0.59865(11) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.47076(12) 0.15933(15) 0.66003(11) 0.0227(4) Uani 1 1 d . . . . .
H9 H 0.4841 0.1864 0.7080 0.027 Uiso 1 1 calc R U . . .
C10 C 0.46004(12) 0.06062(15) 0.65135(12) 0.0268(5) Uani 1 1 d . . . . .
H10 H 0.4657 0.0210 0.6935 0.032 Uiso 1 1 calc R U . . .
C11 C 0.44113(13) 0.01706(16) 0.58221(13) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.4332 -0.0512 0.5769 0.037 Uiso 1 1 calc R U . . .
C12 C 0.43416(12) 0.07524(15) 0.52184(12) 0.0253(5) Uani 1 1 d . . . . .
H12 H 0.4217 0.0463 0.4745 0.030 Uiso 1 1 calc R U . . .
C13 C 0.44498(11) 0.17685(14) 0.52839(11) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.43833(11) 0.23469(14) 0.46196(10) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.44952(8) 0.32235(10) 0.45896(7) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.41760(8) 0.18111(10) 0.39974(7) 0.0251(3) Uani 1 1 d . . . . .
C15 C 0.41034(14) 0.23357(17) 0.33195(11) 0.0300(5) Uani 1 1 d . . . . .
H15A H 0.3849 0.1916 0.2900 0.045 Uiso 1 1 calc R U . . .
H15B H 0.4641 0.2529 0.3295 0.045 Uiso 1 1 calc R U . . .
H15C H 0.3771 0.2917 0.3305 0.045 Uiso 1 1 calc R U . . .
O7 O 0.44760(8) 0.50029(9) 0.63376(7) 0.0181(3) Uani 1 1 d . . . . .
C16 C 0.42350(11) 0.58740(14) 0.64755(10) 0.0174(4) Uani 1 1 d . . . . .
C17 C 0.37865(11) 0.64675(14) 0.58885(11) 0.0198(4) Uani 1 1 d . . . . .
H17 H 0.3673 0.6234 0.5399 0.024 Uiso 1 1 calc R U . . .
C18 C 0.35112(12) 0.73743(15) 0.60116(12) 0.0249(5) Uani 1 1 d . . . . .
H18 H 0.3217 0.7756 0.5606 0.030 Uiso 1 1 calc R U . . .
C19 C 0.36589(13) 0.77411(16) 0.67259(12) 0.0279(5) Uani 1 1 d . . . . .
H19 H 0.3466 0.8366 0.6808 0.034 Uiso 1 1 calc R U . . .
C20 C 0.40895(12) 0.71799(15) 0.73088(12) 0.0252(5) Uani 1 1 d . . . . .
H20 H 0.4184 0.7420 0.7795 0.030 Uiso 1 1 calc R U . . .
C21 C 0.43917(11) 0.62616(14) 0.71990(10) 0.0194(4) Uani 1 1 d . . . . .
C22 C 0.49143(12) 0.57351(15) 0.78379(11) 0.0210(4) Uani 1 1 d . . . . .
O8 O 0.53976(8) 0.50949(10) 0.78131(7) 0.0220(3) Uani 1 1 d . . . . .
O9 O 0.48354(9) 0.60466(11) 0.84822(7) 0.0266(3) Uani 1 1 d . . . . .
C23 C 0.53278(14) 0.55365(16) 0.91296(11) 0.0288(5) Uani 1 1 d . . . . .
H23A H 0.5154 0.5721 0.9560 0.043 Uiso 1 1 calc R U . . .
H23B H 0.5896 0.5713 0.9212 0.043 Uiso 1 1 calc R U . . .
H23C H 0.5264 0.4833 0.9052 0.043 Uiso 1 1 calc R U . . .
O10 O 0.42956(8) 0.35613(10) 0.74432(7) 0.0208(3) Uani 1 1 d . . . . .
C24 C 0.43712(11) 0.32643(14) 0.81101(10) 0.0181(4) Uani 1 1 d . . . . .
C25 C 0.36864(12) 0.32621(15) 0.83861(11) 0.0220(4) Uani 1 1 d . . . . .
H25 H 0.3180 0.3466 0.8073 0.026 Uiso 1 1 calc R U . . .
C26 C 0.37339(13) 0.29757(15) 0.90904(11) 0.0249(5) Uani 1 1 d . . . . .
H26 H 0.3264 0.2995 0.9255 0.030 Uiso 1 1 calc R U . . .
C27 C 0.44663(13) 0.26550(15) 0.95702(11) 0.0258(5) Uani 1 1 d . . . . .
H27 H 0.4495 0.2448 1.0055 0.031 Uiso 1 1 calc R U . . .
C28 C 0.51391(12) 0.26470(15) 0.93236(11) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.5637 0.2432 0.9646 0.027 Uiso 1 1 calc R U . . .
C29 C 0.51163(12) 0.29469(14) 0.86079(10) 0.0192(4) Uani 1 1 d . . . . .
C30 C 0.58556(11) 0.29465(14) 0.83876(10) 0.0183(4) Uani 1 1 d . . . . .
O11 O 0.59193(8) 0.31090(10) 0.77678(7) 0.0216(3) Uani 1 1 d . . . . .
O12 O 0.65202(8) 0.27449(11) 0.89317(7) 0.0275(3) Uani 1 1 d . . . . .
C31 C 0.72639(12) 0.26802(19) 0.87270(12) 0.0327(5) Uani 1 1 d . . . . .
H31A H 0.7708 0.2509 0.9160 0.049 Uiso 1 1 calc R U . . .
H31B H 0.7377 0.3309 0.8534 0.049 Uiso 1 1 calc R U . . .
H31C H 0.7210 0.2179 0.8349 0.049 Uiso 1 1 calc R U . . .
O13 O 0.27297(9) 0.22305(11) 0.63195(8) 0.0305(4) Uani 1 1 d . . . . .
C32 C 0.27606(13) 0.15849(15) 0.69275(11) 0.0277(5) Uani 1 1 d . . . . .
H32A H 0.2464 0.1869 0.7254 0.033 Uiso 1 1 calc R U . . .
H32B H 0.3327 0.1470 0.7218 0.033 Uiso 1 1 calc R U . . .
C33 C 0.23682(16) 0.06393(18) 0.65927(14) 0.0426(6) Uani 1 1 d . . . . .
H33A H 0.2780 0.0147 0.6573 0.051 Uiso 1 1 calc R U . . .
H33B H 0.2016 0.0372 0.6876 0.051 Uiso 1 1 calc R U . . .
C34 C 0.18781(16) 0.0940(2) 0.58259(14) 0.0482(7) Uani 1 1 d . . . . .
H34A H 0.1801 0.0388 0.5477 0.058 Uiso 1 1 calc R U . . .
H34B H 0.1344 0.1201 0.5826 0.058 Uiso 1 1 calc R U . . .
C35 C 0.23972(14) 0.17115(19) 0.56437(12) 0.0380(6) Uani 1 1 d . . . . .
H35A H 0.2832 0.1419 0.5467 0.046 Uiso 1 1 calc R U . . .
H35B H 0.2073 0.2151 0.5259 0.046 Uiso 1 1 calc R U . . .
O14 O 0.21903(9) 0.45259(12) 0.64383(9) 0.0365(4) Uani 1 1 d . . . . .
C36 C 0.18610(14) 0.54613(16) 0.61904(14) 0.0332(5) Uani 1 1 d . . . . .
H36A H 0.1866 0.5577 0.5677 0.040 Uiso 1 1 calc R U . A 1
H36B H 0.2174 0.5982 0.6506 0.040 Uiso 1 1 calc R U . A 1
C37A C 0.0977(5) 0.5432(6) 0.6246(4) 0.0385(19) Uani 0.5 1 d . . P B 1
H37A H 0.0858 0.6020 0.6498 0.046 Uiso 0.5 1 calc R U P B 1
H37B H 0.0586 0.5396 0.5751 0.046 Uiso 0.5 1 calc R U P B 1
C38A C 0.0932(3) 0.4542(3) 0.6679(3) 0.0286(10) Uani 0.5 1 d . . P B 1
H38A H 0.0375 0.4282 0.6546 0.034 Uiso 0.5 1 calc R U P B 1
H38B H 0.1109 0.4681 0.7212 0.034 Uiso 0.5 1 calc R U P B 1
C39A C 0.1513(6) 0.3817(6) 0.6465(6) 0.0336(19) Uani 0.5 1 d . . P B 1
H39A H 0.1703 0.3306 0.6842 0.040 Uiso 0.5 1 calc R U P B 1
H39B H 0.1264 0.3511 0.5981 0.040 Uiso 0.5 1 calc R U P B 1
C37B C 0.0958(6) 0.5274(7) 0.5893(5) 0.053(2) Uani 0.5 1 d . . P B 2
H37C H 0.0647 0.5754 0.6091 0.064 Uiso 0.5 1 calc R U P B 2
H37D H 0.0783 0.5310 0.5349 0.064 Uiso 0.5 1 calc R U P B 2
C38B C 0.0846(3) 0.4267(4) 0.6150(4) 0.0509(15) Uani 0.5 1 d . . P B 2
H38C H 0.0384 0.4235 0.6361 0.061 Uiso 0.5 1 calc R U P B 2
H38D H 0.0766 0.3786 0.5748 0.061 Uiso 0.5 1 calc R U P B 2
C39B C 0.1614(7) 0.4117(7) 0.6712(6) 0.045(2) Uani 0.5 1 d . . P B 2
H39C H 0.1608 0.4436 0.7178 0.053 Uiso 0.5 1 calc R U P B 2
H39D H 0.1720 0.3414 0.6806 0.053 Uiso 0.5 1 calc R U P B 2
O15 O 0.72431(11) 0.64719(14) 0.93953(10) 0.0478(5) Uani 1 1 d . . . . .
C40 C 0.75533(17) 0.5674(2) 0.90695(18) 0.0546(8) Uani 1 1 d . . . . .
H40A H 0.7111 0.5347 0.8696 0.065 Uiso 1 1 calc R U . . .
H40B H 0.7817 0.5192 0.9449 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8161(2) 0.6104(2) 0.8715(2) 0.0671(9) Uani 1 1 d . . . . .
H41A H 0.8022 0.5930 0.8188 0.081 Uiso 0.5 1 calc R U P C 1
H41B H 0.8712 0.5865 0.8962 0.081 Uiso 0.5 1 calc R U P C 1
H41C H 0.8716 0.6068 0.9050 0.081 Uiso 0.5 1 calc R U P D 2
H41D H 0.8144 0.5764 0.8251 0.081 Uiso 0.5 1 calc R U P D 2
C42A C 0.811(2) 0.721(3) 0.8812(18) 0.080(5) Uani 0.5 1 d . . P E 1
H42A H 0.8122 0.7567 0.8362 0.096 Uiso 0.5 1 calc R U P E 1
H42B H 0.8547 0.7452 0.9233 0.096 Uiso 0.5 1 calc R U P E 1
C42B C 0.790(2) 0.710(3) 0.8578(17) 0.080(5) Uani 0.5 1 d . . P E 2
H42C H 0.7671 0.7214 0.8044 0.096 Uiso 0.5 1 calc R U P E 2
H42D H 0.8360 0.7549 0.8765 0.096 Uiso 0.5 1 calc R U P E 2
C43 C 0.72704(19) 0.7302(2) 0.89585(17) 0.0548(8) Uani 1 1 d . . . . .
H43A H 0.7233 0.7910 0.9226 0.066 Uiso 1 1 calc R U . E 1
H43B H 0.6828 0.7289 0.8493 0.066 Uiso 1 1 calc R U . E 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Mg Mg 0.0486 0.0363 '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
_geom_angle_publ_flag
O1 Mg1 O2 88.29(6) . . ?
O1 Mg1 O4 95.93(6) . . ?
O2 Mg1 O4 170.38(6) . . ?
O1 Mg1 O5 92.08(6) . . ?
O2 Mg1 O5 87.31(6) . . ?
O4 Mg1 O5 83.91(6) . . ?
O1 Mg1 O2 165.75(6) . 3_666 ?
O2 Mg1 O2 78.91(6) . 3_666 ?
O4 Mg1 O2 97.68(6) . 3_666 ?
O5 Mg1 O2 93.51(6) . 3_666 ?
O1 Mg1 O7 87.76(6) . . ?
O2 Mg1 O7 110.95(6) . . ?
O4 Mg1 O7 77.94(6) . . ?
O5 Mg1 O7 161.73(6) . . ?
O2 Mg1 O7 90.98(6) 3_666 . ?
O3 Mg2 O11 88.72(6) 3_666 . ?
O3 Mg2 O7 92.35(6) 3_666 . ?
O11 Mg2 O7 174.47(6) . . ?
O3 Mg2 O10 174.17(6) 3_666 . ?
O11 Mg2 O10 85.54(6) . . ?
O7 Mg2 O10 93.26(6) . . ?
O3 Mg2 O4 92.98(6) 3_666 . ?
O11 Mg2 O4 106.49(6) . . ?
O7 Mg2 O4 78.88(6) . . ?
O10 Mg2 O4 89.65(6) . . ?
O3 Mg2 O8 93.76(6) 3_666 . ?
O11 Mg2 O8 88.90(6) . . ?
O7 Mg2 O8 85.61(6) . . ?
O10 Mg2 O8 85.10(6) . . ?
O4 Mg2 O8 163.32(6) . . ?
O14 Na1 O10 111.26(6) . . ?
O14 Na1 O1 99.71(6) . . ?
O10 Na1 O1 138.60(6) . . ?
O14 Na1 O13 90.84(6) . . ?
O10 Na1 O13 95.38(6) . . ?
O1 Na1 O13 111.38(6) . . ?
O14 Na1 O7 111.16(6) . . ?
O10 Na1 O7 73.66(5) . . ?
O1 Na1 O7 69.82(5) . . ?
O13 Na1 O7 157.68(6) . . ?
O14 Na1 O4 170.07(6) . . ?
O10 Na1 O4 71.20(5) . . ?
O1 Na1 O4 73.94(5) . . ?
O13 Na1 O4 98.57(6) . . ?
O7 Na1 O4 59.73(4) . . ?
C1 O1 Mg1 128.37(13) . . ?
C1 O1 Na1 138.08(12) . . ?
Mg1 O1 Na1 92.26(6) . . ?
O1 C1 C2 118.72(18) . . ?
O1 C1 C6 124.58(17) . . ?
C2 C1 C6 116.68(17) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.8(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.55(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.34(18) . . ?
C5 C6 C7 116.40(18) . . ?
C1 C6 C7 124.26(16) . . ?
O3 C7 O2 121.63(17) . . ?
O3 C7 C6 118.29(16) . . ?
O2 C7 C6 120.03(17) . . ?
C7 O2 Mg1 126.30(12) . . ?
C7 O2 Mg1 127.01(12) . 3_666 ?
Mg1 O2 Mg1 101.09(6) . 3_666 ?
C7 O3 Mg2 134.70(12) . 3_666 ?
C8 O4 Mg1 131.41(12) . . ?
C8 O4 Mg2 132.08(12) . . ?
Mg1 O4 Mg2 96.22(6) . . ?
C8 O4 Na1 105.53(11) . . ?
Mg1 O4 Na1 82.70(5) . . ?
Mg2 O4 Na1 82.37(5) . . ?
O4 C8 C9 119.81(17) . . ?
O4 C8 C13 123.28(17) . . ?
C9 C8 C13 116.91(18) . . ?
C10 C9 C8 121.30(19) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.7(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 121.7(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 119.97(18) . . ?
C12 C13 C14 119.01(18) . . ?
C8 C13 C14 121.02(17) . . ?
O5 C14 O6 120.14(18) . . ?
O5 C14 C13 126.76(17) . . ?
O6 C14 C13 113.10(17) . . ?
C14 O5 Mg1 129.40(13) . . ?
C14 O6 C15 116.06(16) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 O7 Mg2 130.91(12) . . ?
C16 O7 Mg1 132.18(12) . . ?
Mg2 O7 Mg1 95.76(6) . . ?
C16 O7 Na1 108.74(11) . . ?
Mg2 O7 Na1 83.85(5) . . ?
Mg1 O7 Na1 82.57(5) . . ?
O7 C16 C17 119.92(17) . . ?
O7 C16 C21 123.15(17) . . ?
C17 C16 C21 116.92(18) . . ?
C18 C17 C16 121.64(19) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.89(19) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.9(2) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 121.47(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C16 120.16(18) . . ?
C20 C21 C22 118.97(18) . . ?
C16 C21 C22 120.76(18) . . ?
O8 C22 O9 120.90(18) . . ?
O8 C22 C21 125.78(18) . . ?
O9 C22 C21 113.29(17) . . ?
C22 O8 Mg2 124.60(12) . . ?
C22 O9 C23 115.39(16) . . ?
O9 C23 H23A 109.5 . . ?
O9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O10 Mg2 127.26(12) . . ?
C24 O10 Na1 141.39(12) . . ?
Mg2 O10 Na1 91.26(6) . . ?
O10 C24 C25 119.67(17) . . ?
O10 C24 C29 124.08(17) . . ?
C25 C24 C29 116.24(17) . . ?
C26 C25 C24 122.21(18) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 120.97(19) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28 C27 C26 118.46(19) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 C29 122.20(19) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C24 119.90(18) . . ?
C28 C29 C30 119.46(17) . . ?
C24 C29 C30 120.64(17) . . ?
O11 C30 O12 118.98(17) . . ?
O11 C30 C29 126.82(17) . . ?
O12 C30 C29 114.21(16) . . ?
C30 O11 Mg2 125.33(13) . . ?
C30 O12 C31 116.01(15) . . ?
O12 C31 H31A 109.5 . . ?
O12 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O12 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C35 O13 C32 108.81(17) . . ?
C35 O13 Na1 120.23(13) . . ?
C32 O13 Na1 129.78(12) . . ?
O13 C32 C33 106.32(17) . . ?
O13 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
O13 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C34 C33 C32 103.2(2) . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33B 111.1 . . ?
C32 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
C35 C34 C33 101.99(19) . . ?
C35 C34 H34A 111.4 . . ?
C33 C34 H34A 111.4 . . ?
C35 C34 H34B 111.4 . . ?
C33 C34 H34B 111.4 . . ?
H34A C34 H34B 109.2 . . ?
O13 C35 C34 105.07(19) . . ?
O13 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
O13 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C39B O14 C36 103.3(5) . . ?
C36 O14 C39A 110.2(4) . . ?
C39B O14 Na1 125.9(4) . . ?
C36 O14 Na1 130.47(13) . . ?
C39A O14 Na1 113.2(3) . . ?
O14 C36 C37B 103.9(4) . . ?
O14 C36 C37A 105.1(4) . . ?
O14 C36 H36A 110.7 . . ?
C37A C36 H36A 110.7 . . ?
O14 C36 H36B 110.7 . . ?
C37A C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
C38A C37A C36 105.3(6) . . ?
C38A C37A H37A 110.7 . . ?
C36 C37A H37A 110.7 . . ?
C38A C37A H37B 110.7 . . ?
C36 C37A H37B 110.7 . . ?
H37A C37A H37B 108.8 . . ?
C37A C38A C39A 104.2(6) . . ?
C37A C38A H38A 110.9 . . ?
C39A C38A H38A 110.9 . . ?
C37A C38A H38B 110.9 . . ?
C39A C38A H38B 110.9 . . ?
H38A C38A H38B 108.9 . . ?
O14 C39A C38A 99.1(5) . . ?
O14 C39A H39A 112.0 . . ?
C38A C39A H39A 112.0 . . ?
O14 C39A H39B 112.0 . . ?
C38A C39A H39B 112.0 . . ?
H39A C39A H39B 109.6 . . ?
C38B C37B C36 104.4(6) . . ?
C38B C37B H37C 110.9 . . ?
C36 C37B H37C 110.9 . . ?
C38B C37B H37D 110.9 . . ?
C36 C37B H37D 110.9 . . ?
H37C C37B H37D 108.9 . . ?
C39B C38B C37B 101.1(6) . . ?
C39B C38B H38C 111.5 . . ?
C37B C38B H38C 111.5 . . ?
C39B C38B H38D 111.5 . . ?
C37B C38B H38D 111.5 . . ?
H38C C38B H38D 109.4 . . ?
O14 C39B C38B 105.8(8) . . ?
O14 C39B H39C 110.6 . . ?
C38B C39B H39C 110.6 . . ?
O14 C39B H39D 110.6 . . ?
C38B C39B H39D 110.6 . . ?
H39C C39B H39D 108.7 . . ?
C43 O15 C40 106.5(2) . . ?
O15 C40 C41 106.5(2) . . ?
O15 C40 H40A 110.4 . . ?
C41 C40 H40A 110.4 . . ?
O15 C40 H40B 110.4 . . ?
C41 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
C42B C41 C40 103.0(17) . . ?
C40 C41 C42A 105.0(16) . . ?
C40 C41 H41A 110.7 . . ?
C42A C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C42A C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C42B C41 H41C 111.2 . . ?
C40 C41 H41C 111.2 . . ?
C42B C41 H41D 111.1 . . ?
C40 C41 H41D 111.2 . . ?
H41C C41 H41D 109.1 . . ?
C41 C42A C43 101(2) . . ?
C41 C42A H42A 111.6 . . ?
C43 C42A H42A 111.6 . . ?
C41 C42A H42B 111.6 . . ?
C43 C42A H42B 111.6 . . ?
H42A C42A H42B 109.4 . . ?
C41 C42B C43 109(3) . . ?
C41 C42B H42C 109.9 . . ?
C43 C42B H42C 109.9 . . ?
C41 C42B H42D 109.9 . . ?
C43 C42B H42D 109.9 . . ?
H42C C42B H42D 108.3 . . ?
O15 C43 C42B 106.6(16) . . ?
O15 C43 C42A 103.2(15) . . ?
O15 C43 H43A 111.1 . . ?
C42A C43 H43A 111.1 . . ?
O15 C43 H43B 111.1 . . ?
C42A C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
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
Mg1 O1 1.9913(14) . ?
Mg1 O2 2.0457(14) . ?
Mg1 O4 2.0515(14) . ?
Mg1 O5 2.0818(15) . ?
Mg1 O2 2.0883(14) 3_666 ?
Mg1 O7 2.1021(14) . ?
Mg2 O3 2.0184(15) 3_666 ?
Mg2 O11 2.0312(15) . ?
Mg2 O7 2.0382(14) . ?
Mg2 O10 2.0440(15) . ?
Mg2 O4 2.0742(14) . ?
Mg2 O8 2.0874(15) . ?
Mg2 Na1 3.1327(12) . ?
Na1 O14 2.3139(17) . ?
Na1 O10 2.3293(16) . ?
Na1 O1 2.3379(16) . ?
Na1 O13 2.3427(17) . ?
Na1 O7 2.6071(15) . ?
Na1 O4 2.6393(16) . ?
O1 C1 1.311(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.428(3) . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.485(3) . ?
C7 O3 1.255(2) . ?
C7 O2 1.298(2) . ?
O2 Mg1 2.0883(14) 3_666 ?
O3 Mg2 2.0185(15) 3_666 ?
O4 C8 1.326(2) . ?
C8 C9 1.420(3) . ?
C8 C13 1.422(3) . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.468(3) . ?
C14 O5 1.225(2) . ?
C14 O6 1.351(2) . ?
O6 C15 1.449(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O7 C16 1.319(2) . ?
C16 C17 1.420(3) . ?
C16 C21 1.426(3) . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.404(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.479(3) . ?
C22 O8 1.224(2) . ?
C22 O9 1.339(2) . ?
O9 C23 1.460(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O10 C24 1.301(2) . ?
C24 C25 1.424(3) . ?
C24 C29 1.432(3) . ?
C25 C26 1.374(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.453(3) . ?
C30 O11 1.233(2) . ?
C30 O12 1.337(2) . ?
O12 C31 1.448(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O13 C35 1.437(3) . ?
O13 C32 1.445(2) . ?
C32 C33 1.520(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.492(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O14 C39B 1.369(11) . ?
O14 C36 1.431(3) . ?
O14 C39A 1.536(9) . ?
C36 C37B 1.522(10) . ?
C36 C37A 1.562(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37A C38A 1.489(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.549(9) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C37B C38B 1.500(11) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.462(12) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
O15 C43 1.420(3) . ?
O15 C40 1.436(3) . ?
C40 C41 1.520(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42B 1.45(4) . ?
C41 C42A 1.54(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42A C43 1.56(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42B C43 1.49(5) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C35 H35B O12 0.99 2.43 3.258(3) 140.7 4_565
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
Mg1 O1 C1 C2 178.19(14) . . . . ?
Na1 O1 C1 C2 -18.6(3) . . . . ?
Mg1 O1 C1 C6 0.0(3) . . . . ?
Na1 O1 C1 C6 163.20(14) . . . . ?
O1 C1 C2 C3 -175.0(2) . . . . ?
C6 C1 C2 C3 3.3(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 C7 -177.0(2) . . . . ?
O1 C1 C6 C5 173.96(19) . . . . ?
C2 C1 C6 C5 -4.2(3) . . . . ?
O1 C1 C6 C7 -6.7(3) . . . . ?
C2 C1 C6 C7 175.10(18) . . . . ?
C5 C6 C7 O3 -9.2(3) . . . . ?
C1 C6 C7 O3 171.47(18) . . . . ?
C5 C6 C7 O2 168.21(18) . . . . ?
C1 C6 C7 O2 -11.2(3) . . . . ?
O3 C7 O2 Mg1 -148.90(14) . . . . ?
C6 C7 O2 Mg1 33.8(2) . . . . ?
O3 C7 O2 Mg1 -0.4(3) . . . 3_666 ?
C6 C7 O2 Mg1 -177.68(12) . . . 3_666 ?
O2 C7 O3 Mg2 8.4(3) . . . 3_666 ?
C6 C7 O3 Mg2 -174.27(13) . . . 3_666 ?
Mg1 O4 C8 C9 -170.62(13) . . . . ?
Mg2 O4 C8 C9 17.1(3) . . . . ?
Na1 O4 C8 C9 -76.65(18) . . . . ?
Mg1 O4 C8 C13 8.8(3) . . . . ?
Mg2 O4 C8 C13 -163.47(14) . . . . ?
Na1 O4 C8 C13 102.80(18) . . . . ?
O4 C8 C9 C10 177.30(18) . . . . ?
C13 C8 C9 C10 -2.2(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C11 C12 C13 C14 178.78(19) . . . . ?
O4 C8 C13 C12 -177.07(17) . . . . ?
C9 C8 C13 C12 2.4(3) . . . . ?
O4 C8 C13 C14 3.0(3) . . . . ?
C9 C8 C13 C14 -177.49(17) . . . . ?
C12 C13 C14 O5 -176.58(19) . . . . ?
C8 C13 C14 O5 3.3(3) . . . . ?
C12 C13 C14 O6 3.4(3) . . . . ?
C8 C13 C14 O6 -176.75(17) . . . . ?
O6 C14 O5 Mg1 159.32(13) . . . . ?
C13 C14 O5 Mg1 -20.7(3) . . . . ?
O5 C14 O6 C15 0.3(3) . . . . ?
C13 C14 O6 C15 -179.69(16) . . . . ?
Mg2 O7 C16 C17 174.39(13) . . . . ?
Mg1 O7 C16 C17 9.8(3) . . . . ?
Na1 O7 C16 C17 -87.30(18) . . . . ?
Mg2 O7 C16 C21 -6.6(3) . . . . ?
Mg1 O7 C16 C21 -171.18(14) . . . . ?
Na1 O7 C16 C21 91.75(18) . . . . ?
O7 C16 C17 C18 178.78(18) . . . . ?
C21 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C17 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C19 C20 C21 C16 -2.0(3) . . . . ?
C19 C20 C21 C22 174.2(2) . . . . ?
O7 C16 C21 C20 -177.46(18) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
O7 C16 C21 C22 6.4(3) . . . . ?
C17 C16 C21 C22 -174.55(17) . . . . ?
C20 C21 C22 O8 -157.6(2) . . . . ?
C16 C21 C22 O8 18.6(3) . . . . ?
C20 C21 C22 O9 20.3(3) . . . . ?
C16 C21 C22 O9 -163.46(18) . . . . ?
O9 C22 O8 Mg2 142.69(15) . . . . ?
C21 C22 O8 Mg2 -39.5(3) . . . . ?
O8 C22 O9 C23 -3.1(3) . . . . ?
C21 C22 O9 C23 178.87(16) . . . . ?
Mg2 O10 C24 C25 160.89(14) . . . . ?
Na1 O10 C24 C25 -23.5(3) . . . . ?
Mg2 O10 C24 C29 -17.9(3) . . . . ?
Na1 O10 C24 C29 157.78(15) . . . . ?
O10 C24 C25 C26 -178.63(19) . . . . ?
C29 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C24 -0.6(3) . . . . ?
C27 C28 C29 C30 178.28(19) . . . . ?
O10 C24 C29 C28 179.36(18) . . . . ?
C25 C24 C29 C28 0.6(3) . . . . ?
O10 C24 C29 C30 0.5(3) . . . . ?
C25 C24 C29 C30 -178.32(18) . . . . ?
C28 C29 C30 O11 173.46(19) . . . . ?
C24 C29 C30 O11 -7.6(3) . . . . ?
C28 C29 C30 O12 -6.5(3) . . . . ?
C24 C29 C30 O12 172.39(17) . . . . ?
O12 C30 O11 Mg2 -149.09(14) . . . . ?
C29 C30 O11 Mg2 30.9(3) . . . . ?
O11 C30 O12 C31 -3.5(3) . . . . ?
C29 C30 O12 C31 176.48(18) . . . . ?
C35 O13 C32 C33 -4.0(2) . . . . ?
Na1 O13 C32 C33 -171.38(15) . . . . ?
O13 C32 C33 C34 -19.4(3) . . . . ?
C32 C33 C34 C35 34.5(3) . . . . ?
C32 O13 C35 C34 26.5(3) . . . . ?
Na1 O13 C35 C34 -164.70(16) . . . . ?
C33 C34 C35 O13 -37.7(3) . . . . ?
C39B O14 C36 C37B -36.1(5) . . . . ?
Na1 O14 C36 C37B 137.3(4) . . . . ?
C39A O14 C36 C37A 14.2(5) . . . . ?
Na1 O14 C36 C37A 164.2(3) . . . . ?
O14 C36 C37A C38A 12.0(5) . . . . ?
C36 C37A C38A C39A -32.8(6) . . . . ?
C36 O14 C39A C38A -33.4(6) . . . . ?
Na1 O14 C39A C38A 171.0(4) . . . . ?
C37A C38A C39A O14 39.5(7) . . . . ?
O14 C36 C37B C38B 11.7(6) . . . . ?
C36 C37B C38B C39B 15.2(8) . . . . ?
C36 O14 C39B C38B 48.3(6) . . . . ?
Na1 O14 C39B C38B -125.5(5) . . . . ?
C37B C38B C39B O14 -39.2(8) . . . . ?
C43 O15 C40 C41 30.2(3) . . . . ?
O15 C40 C41 C42B -24.6(11) . . . . ?
O15 C40 C41 C42A -4.8(10) . . . . ?
C40 C41 C42A C43 -19.4(16) . . . . ?
C40 C41 C42B C43 10.2(16) . . . . ?
C40 O15 C43 C42B -23.5(11) . . . . ?
C40 O15 C43 C42A -42.9(12) . . . . ?
C41 C42B C43 O15 7.6(17) . . . . ?
C41 C42A C43 O15 37.7(15) . . . . ?
