#------------------------------------------------------------------------------
#$Date: 2022-05-31 01:58:43 +0300 (Tue, 31 May 2022) $
#$Revision: 275696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710372.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_7710372
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         'C27 H27 K Mg O9'
_chemical_formula_sum            'C27 H27 K Mg O9'
_chemical_formula_weight         558.89
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 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                97.48(4)
_cell_angle_beta                 90.45(4)
_cell_angle_gamma                97.24(4)
_cell_formula_units_Z            2
_cell_length_a                   6.6103(18)
_cell_length_b                   12.874(4)
_cell_length_c                   16.166(5)
_cell_measurement_reflns_used    6572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.4993
_cell_measurement_theta_min      3.0962
_cell_volume                     1352.7(7)
_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 0.766
_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     0.71073
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.766
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14609
_diffrn_reflns_point_group_measured_fraction_full 0.854
_diffrn_reflns_point_group_measured_fraction_max 0.626
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         36.992
_diffrn_reflns_theta_min         3.107
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         14609
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1074P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.710
_reflns_Friedel_fraction_max     0.487
_reflns_number_gt                9709
_reflns_number_total             14609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00731b2.cif
_cod_data_source_block           5
_cod_database_code               7710372
_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   0.948
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.48855(15) 0.32788(9) 0.22790(8) 0.0233(3) Uani 1 1 d . . . . .
K2 K 1.00943(16) 0.67173(10) 0.76840(8) 0.0242(3) Uani 1 1 d . . . . .
Mg1 Mg 0.0019(2) 0.32351(13) 0.23542(11) 0.0161(3) Uani 1 1 d . . . . .
Mg2 Mg 0.5261(2) 0.67299(13) 0.77106(11) 0.0153(3) Uani 1 1 d . . . . .
O1 O 0.1831(5) 0.3740(3) 0.3353(2) 0.0207(8) Uani 1 1 d . . . . .
C1 C 0.2218(7) 0.4670(4) 0.3766(3) 0.0181(10) Uani 1 1 d . . . . .
C2 C 0.3906(8) 0.4908(5) 0.4350(3) 0.0253(12) Uani 1 1 d . . . . .
H2 H 0.4675 0.4356 0.4443 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4459(10) 0.5879(5) 0.4778(4) 0.0317(13) Uani 1 1 d . . . . .
H3 H 0.5618 0.6001 0.5145 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3320(10) 0.6711(5) 0.4679(4) 0.0350(14) Uani 1 1 d . . . . .
H4 H 0.3711 0.7395 0.4976 0.042 Uiso 1 1 calc R U . . .
C5 C 0.1650(9) 0.6526(5) 0.4153(3) 0.0253(11) Uani 1 1 d . . . . .
H5 H 0.0878 0.7088 0.4094 0.030 Uiso 1 1 calc R U . . .
C6 C 0.1040(8) 0.5525(4) 0.3695(3) 0.0182(10) Uani 1 1 d . . . . .
C7 C -0.0800(7) 0.5349(4) 0.3165(3) 0.0178(10) Uani 1 1 d . . . . .
O2 O -0.1549(5) 0.4503(3) 0.2763(2) 0.0182(7) Uani 1 1 d . . . . .
O3 O -0.1722(6) 0.6212(3) 0.3136(2) 0.0236(8) Uani 1 1 d . . . . .
C8 C -0.3584(9) 0.6075(4) 0.2622(4) 0.0262(12) Uani 1 1 d . . . . .
H8A H -0.4664 0.5607 0.2862 0.031 Uiso 1 1 calc R U . . .
H8B H -0.3325 0.5749 0.2050 0.031 Uiso 1 1 calc R U . . .
C9 C -0.4250(10) 0.7138(5) 0.2598(5) 0.0387(16) Uani 1 1 d . . . . .
H9A H -0.5502 0.7064 0.2255 0.058 Uiso 1 1 calc R U . . .
H9B H -0.4509 0.7453 0.3166 0.058 Uiso 1 1 calc R U . . .
H9C H -0.3176 0.7595 0.2356 0.058 Uiso 1 1 calc R U . . .
O4 O 0.1820(5) 0.4070(3) 0.1621(2) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.1996(7) 0.3882(4) 0.0815(3) 0.0180(10) Uani 1 1 d . . . . .
C11 C 0.3757(8) 0.4380(4) 0.0446(3) 0.0242(11) Uani 1 1 d . . . . .
H11 H 0.4708 0.4866 0.0791 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4118(9) 0.4177(5) -0.0392(4) 0.0303(13) Uani 1 1 d . . . . .
H12 H 0.5297 0.4529 -0.0617 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2765(9) 0.3460(5) -0.0913(4) 0.0331(14) Uani 1 1 d . . . . .
H13 H 0.3054 0.3294 -0.1486 0.040 Uiso 1 1 calc R U . . .
C14 C 0.1024(9) 0.2997(5) -0.0597(3) 0.0247(11) Uani 1 1 d . . . . .
H14 H 0.0081 0.2530 -0.0960 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0590(8) 0.3198(4) 0.0266(3) 0.0199(10) Uani 1 1 d . . . . .
C16 C -0.1359(8) 0.2724(4) 0.0562(3) 0.0171(9) Uani 1 1 d . . . . .
O5 O -0.1941(5) 0.2854(3) 0.1293(2) 0.0192(8) Uani 1 1 d . . . . .
O6 O -0.2543(6) 0.2122(3) -0.0025(3) 0.0274(9) Uani 1 1 d . . . . .
C17 C -0.4518(8) 0.1618(5) 0.0214(4) 0.0286(13) Uani 1 1 d . . . . .
H17A H -0.5448 0.2154 0.0367 0.034 Uiso 1 1 calc R U . . .
H17B H -0.4350 0.1236 0.0698 0.034 Uiso 1 1 calc R U . . .
C18 C -0.5365(11) 0.0861(6) -0.0529(5) 0.0431(17) Uani 1 1 d . . . . .
H18A H -0.6697 0.0503 -0.0395 0.065 Uiso 1 1 calc R U . . .
H18B H -0.5522 0.1249 -0.1003 0.065 Uiso 1 1 calc R U . . .
H18C H -0.4430 0.0336 -0.0673 0.065 Uiso 1 1 calc R U . . .
O7 O 0.1363(5) 0.1929(3) 0.2116(2) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.1037(8) 0.1027(4) 0.2397(3) 0.0198(10) Uani 1 1 d . . . . .
C20 C 0.2419(9) 0.0272(4) 0.2189(3) 0.0248(12) Uani 1 1 d . . . . .
H20 H 0.3552 0.0444 0.1852 0.030 Uiso 1 1 calc R U . . .
C21 C 0.2141(11) -0.0701(5) 0.2467(4) 0.0371(16) Uani 1 1 d . . . . .
H21 H 0.3073 -0.1192 0.2309 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0528(12) -0.0984(5) 0.2974(4) 0.0422(17) Uani 1 1 d . . . . .
H22 H 0.0368 -0.1656 0.3165 0.051 Uiso 1 1 calc R U . . .
C23 C -0.0810(10) -0.0287(5) 0.3191(4) 0.0319(14) Uani 1 1 d . . . . .
H23 H -0.1924 -0.0480 0.3531 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0585(8) 0.0726(4) 0.2921(3) 0.0211(11) Uani 1 1 d . . . . .
C25 C -0.2091(8) 0.1443(4) 0.3177(3) 0.0185(10) Uani 1 1 d . . . . .
O8 O -0.2189(5) 0.2305(3) 0.2940(2) 0.0206(8) Uani 1 1 d . . . . .
O9 O -0.3452(6) 0.1089(3) 0.3718(2) 0.0247(8) Uani 1 1 d . . . . .
C26 C -0.4996(8) 0.1771(5) 0.3990(4) 0.0275(12) Uani 1 1 d . . . . .
H26A H -0.5828 0.1882 0.3504 0.033 Uiso 1 1 calc R U . . .
H26B H -0.4332 0.2468 0.4256 0.033 Uiso 1 1 calc R U . . .
C27 C -0.6328(11) 0.1239(6) 0.4604(4) 0.0449(18) Uani 1 1 d . . . . .
H27A H -0.7377 0.1683 0.4796 0.067 Uiso 1 1 calc R U . . .
H27B H -0.6982 0.0552 0.4334 0.067 Uiso 1 1 calc R U . . .
H27C H -0.5491 0.1137 0.5083 0.067 Uiso 1 1 calc R U . . .
O10 O 0.6944(5) 0.6998(3) 0.6719(2) 0.0209(8) Uani 1 1 d . . . . .
C28 C 0.7186(8) 0.7820(4) 0.6320(3) 0.0191(10) Uani 1 1 d . . . . .
C29 C 0.8857(10) 0.7914(5) 0.5763(4) 0.0298(13) Uani 1 1 d . . . . .
H29 H 0.9740 0.7383 0.5699 0.036 Uiso 1 1 calc R U . . .
C30 C 0.9208(12) 0.8764(5) 0.5317(4) 0.0441(18) Uani 1 1 d . . . . .
H30 H 1.0335 0.8812 0.4957 0.053 Uiso 1 1 calc R U . . .
C31 C 0.7927(13) 0.9553(5) 0.5389(4) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.8164 1.0129 0.5076 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6323(12) 0.9482(5) 0.5920(4) 0.0378(15) Uani 1 1 d . . . . .
H32 H 0.5441 1.0014 0.5964 0.045 Uiso 1 1 calc R U . . .
C33 C 0.5944(8) 0.8645(4) 0.6400(3) 0.0224(11) Uani 1 1 d . . . . .
C34 C 0.4201(8) 0.8602(4) 0.6950(3) 0.0213(11) Uani 1 1 d . . . . .
O11 O 0.3610(5) 0.7898(3) 0.7361(2) 0.0219(8) Uani 1 1 d . . . . .
O12 O 0.3214(6) 0.9462(3) 0.6984(3) 0.0292(9) Uani 1 1 d . . . . .
C35 C 0.1523(9) 0.9506(5) 0.7555(4) 0.0335(14) Uani 1 1 d . . . . .
H35A H 0.1994 0.9440 0.8127 0.040 Uiso 1 1 calc R U . . .
H35B H 0.0430 0.8917 0.7378 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0726(12) 1.0541(6) 0.7545(5) 0.0466(18) Uani 1 1 d . . . . .
H36A H -0.0415 1.0585 0.7926 0.070 Uiso 1 1 calc R U . . .
H36B H 0.1814 1.1118 0.7724 0.070 Uiso 1 1 calc R U . . .
H36C H 0.0256 1.0597 0.6978 0.070 Uiso 1 1 calc R U . . .
O13 O 0.7230(5) 0.7723(3) 0.8473(2) 0.0218(8) Uani 1 1 d . . . . .
C37 C 0.7123(8) 0.8147(4) 0.9240(3) 0.0210(10) Uani 1 1 d . . . . .
C38 C 0.8777(9) 0.8890(5) 0.9607(4) 0.0325(14) Uani 1 1 d . . . . .
H38 H 0.9935 0.9049 0.9279 0.039 Uiso 1 1 calc R U . . .
C39 C 0.8766(11) 0.9387(5) 1.0414(4) 0.0372(15) Uani 1 1 d . . . . .
H39 H 0.9887 0.9889 1.0627 0.045 Uiso 1 1 calc R U . . .
C40 C 0.7117(11) 0.9157(6) 1.0917(4) 0.0419(17) Uani 1 1 d . . . . .
H40 H 0.7112 0.9486 1.1478 0.050 Uiso 1 1 calc R U . . .
C41 C 0.5520(10) 0.8454(5) 1.0594(4) 0.0328(14) Uani 1 1 d . . . . .
H41 H 0.4393 0.8305 1.0939 0.039 Uiso 1 1 calc R U . . .
C42 C 0.5447(8) 0.7930(4) 0.9767(3) 0.0199(10) Uani 1 1 d . . . . .
C43 C 0.3691(8) 0.7182(4) 0.9466(3) 0.0196(10) Uani 1 1 d . . . . .
O14 O 0.3330(5) 0.6742(3) 0.8748(2) 0.0210(8) Uani 1 1 d . . . . .
O15 O 0.2349(6) 0.6981(3) 1.0065(2) 0.0271(9) Uani 1 1 d . . . . .
C44 C 0.0516(8) 0.6245(5) 0.9827(4) 0.0291(13) Uani 1 1 d . . . . .
H44A H 0.0876 0.5549 0.9581 0.035 Uiso 1 1 calc R U . . .
H44B H -0.0319 0.6519 0.9413 0.035 Uiso 1 1 calc R U . . .
C45 C -0.0647(10) 0.6150(6) 1.0632(4) 0.0400(16) Uani 1 1 d . . . . .
H45A H -0.1906 0.5662 1.0512 0.060 Uiso 1 1 calc R U . . .
H45B H 0.0204 0.5882 1.1035 0.060 Uiso 1 1 calc R U . . .
H45C H -0.0984 0.6847 1.0867 0.060 Uiso 1 1 calc R U . . .
O16 O 0.6633(5) 0.5493(3) 0.7903(2) 0.0216(8) Uani 1 1 d . . . . .
C46 C 0.6304(8) 0.4501(4) 0.7594(3) 0.0226(11) Uani 1 1 d . . . . .
C47 C 0.7709(10) 0.3835(5) 0.7823(4) 0.0332(14) Uani 1 1 d . . . . .
H47 H 0.8846 0.4123 0.8180 0.040 Uiso 1 1 calc R U . . .
C48 C 0.7424(15) 0.2763(6) 0.7529(5) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.8393 0.2331 0.7679 0.074 Uiso 1 1 calc R U . . .
C49 C 0.5750(15) 0.2305(6) 0.7017(5) 0.060(2) Uani 1 1 d . . . . .
H49 H 0.5540 0.1565 0.6845 0.072 Uiso 1 1 calc R U . . .
C50 C 0.4421(12) 0.2939(5) 0.6769(4) 0.0434(17) Uani 1 1 d . . . . .
H50 H 0.3308 0.2636 0.6404 0.052 Uiso 1 1 calc R U . . .
C51 C 0.4665(9) 0.4038(4) 0.7042(3) 0.0246(11) Uani 1 1 d . . . . .
C52 C 0.3139(8) 0.4659(4) 0.6794(3) 0.0220(10) Uani 1 1 d . . . . .
O17 O 0.3040(5) 0.5604(3) 0.7050(2) 0.0197(8) Uani 1 1 d . . . . .
O18 O 0.1760(6) 0.4119(3) 0.6244(3) 0.0290(9) Uani 1 1 d . . . . .
C53 C 0.0176(9) 0.4679(5) 0.5934(4) 0.0320(14) Uani 1 1 d . . . . .
H53A H 0.0792 0.5267 0.5642 0.038 Uiso 1 1 calc R U . . .
H53B H -0.0637 0.4969 0.6400 0.038 Uiso 1 1 calc R U . . .
C54 C -0.1145(11) 0.3869(6) 0.5338(5) 0.0485(19) Uani 1 1 d . . . . .
H54A H -0.2242 0.4200 0.5109 0.073 Uiso 1 1 calc R U . . .
H54B H -0.0315 0.3588 0.4883 0.073 Uiso 1 1 calc R U . . .
H54C H -0.1737 0.3291 0.5637 0.073 Uiso 1 1 calc R U . . .
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O4 K1 O5 118.15(12) . 1_655 ?
O4 K1 O7 66.64(11) . . ?
O5 K1 O7 119.46(12) 1_655 . ?
O4 K1 O2 121.45(12) . 1_655 ?
O5 K1 O2 66.13(11) 1_655 1_655 ?
O7 K1 O2 168.04(12) . 1_655 ?
O4 K1 O8 174.98(12) . 1_655 ?
O5 K1 O8 63.17(11) 1_655 1_655 ?
O7 K1 O8 108.39(12) . 1_655 ?
O2 K1 O8 63.57(11) 1_655 1_655 ?
O4 K1 O1 64.60(11) . . ?
O5 K1 O1 176.69(12) 1_655 . ?
O7 K1 O1 62.97(11) . . ?
O2 K1 O1 111.04(12) 1_655 . ?
O8 K1 O1 114.26(12) 1_655 . ?
O16 K2 O13 65.29(12) . . ?
O16 K2 O10 65.41(11) . . ?
O13 K2 O10 64.76(12) . . ?
O16 K2 O17 112.58(12) . 1_655 ?
O13 K2 O17 173.43(13) . 1_655 ?
O10 K2 O17 120.61(12) . 1_655 ?
O16 K2 O11 176.37(13) . 1_655 ?
O13 K2 O11 117.30(12) . 1_655 ?
O10 K2 O11 112.97(12) . 1_655 ?
O17 K2 O11 65.14(11) 1_655 1_655 ?
O16 K2 O14 119.00(13) . 1_655 ?
O13 K2 O14 109.66(12) . 1_655 ?
O10 K2 O14 171.54(12) . 1_655 ?
O17 K2 O14 65.46(11) 1_655 1_655 ?
O11 K2 O14 63.07(12) 1_655 1_655 ?
O1 Mg1 O7 91.32(17) . . ?
O1 Mg1 O4 92.56(17) . . ?
O7 Mg1 O4 95.10(16) . . ?
O1 Mg1 O2 85.37(16) . . ?
O7 Mg1 O2 171.30(18) . . ?
O4 Mg1 O2 93.08(16) . . ?
O1 Mg1 O8 97.15(17) . . ?
O7 Mg1 O8 85.66(16) . . ?
O4 Mg1 O8 170.25(18) . . ?
O2 Mg1 O8 86.77(16) . . ?
O1 Mg1 O5 174.46(18) . . ?
O7 Mg1 O5 93.77(17) . . ?
O4 Mg1 O5 84.83(16) . . ?
O2 Mg1 O5 89.89(16) . . ?
O8 Mg1 O5 85.42(16) . . ?
O16 Mg2 O13 92.40(17) . . ?
O16 Mg2 O10 92.81(16) . . ?
O13 Mg2 O10 91.49(17) . . ?
O16 Mg2 O11 171.90(19) . . ?
O13 Mg2 O11 95.41(17) . . ?
O10 Mg2 O11 84.84(16) . . ?
O16 Mg2 O17 85.01(16) . . ?
O13 Mg2 O17 172.46(18) . . ?
O10 Mg2 O17 95.71(17) . . ?
O11 Mg2 O17 87.50(16) . . ?
O16 Mg2 O14 97.94(17) . . ?
O13 Mg2 O14 85.38(16) . . ?
O10 Mg2 O14 168.91(18) . . ?
O11 Mg2 O14 84.87(16) . . ?
O17 Mg2 O14 87.96(16) . . ?
C1 O1 Mg1 129.9(3) . . ?
C1 O1 K1 112.0(3) . . ?
Mg1 O1 K1 83.85(13) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 124.5(5) . . ?
C2 C1 C6 115.5(5) . . ?
C3 C2 C1 123.3(5) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C7 120.1(5) . . ?
C1 C6 C7 120.1(5) . . ?
O2 C7 O3 119.2(5) . . ?
O2 C7 C6 126.6(4) . . ?
O3 C7 C6 114.2(4) . . ?
C7 O2 Mg1 125.8(3) . . ?
C7 O2 K1 143.9(3) . 1_455 ?
Mg1 O2 K1 89.37(14) . 1_455 ?
C7 O3 C8 116.3(4) . . ?
O3 C8 C9 108.1(5) . . ?
O3 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
O3 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 O4 Mg1 127.9(3) . . ?
C10 O4 K1 105.9(3) . . ?
Mg1 O4 K1 86.12(14) . . ?
O4 C10 C15 125.0(5) . . ?
O4 C10 C11 118.4(5) . . ?
C15 C10 C11 116.5(5) . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C10 C15 C14 119.8(5) . . ?
C10 C15 C16 121.1(5) . . ?
C14 C15 C16 119.0(5) . . ?
O5 C16 O6 120.1(5) . . ?
O5 C16 C15 125.4(5) . . ?
O6 C16 C15 114.5(4) . . ?
C16 O5 Mg1 124.6(3) . . ?
C16 O5 K1 144.9(3) . 1_455 ?
Mg1 O5 K1 88.86(13) . 1_455 ?
C16 O6 C17 118.3(4) . . ?
O6 C17 C18 106.8(5) . . ?
O6 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O6 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
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 . . ?
C19 O7 Mg1 131.4(3) . . ?
C19 O7 K1 126.4(3) . . ?
Mg1 O7 K1 84.63(14) . . ?
O7 C19 C24 125.0(4) . . ?
O7 C19 C20 118.8(5) . . ?
C24 C19 C20 116.2(5) . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.4(6) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 C25 120.8(5) . . ?
C23 C24 C25 118.7(5) . . ?
O8 C25 O9 119.6(4) . . ?
O8 C25 C24 126.0(5) . . ?
O9 C25 C24 114.4(4) . . ?
C25 O8 Mg1 128.8(3) . . ?
C25 O8 K1 136.4(3) . 1_455 ?
Mg1 O8 K1 89.26(14) . 1_455 ?
C25 O9 C26 116.6(4) . . ?
O9 C26 C27 107.9(5) . . ?
O9 C26 H26A 110.1 . . ?
C27 C26 H26A 110.1 . . ?
O9 C26 H26B 110.1 . . ?
C27 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O10 Mg2 130.1(3) . . ?
C28 O10 K2 116.6(3) . . ?
Mg2 O10 K2 84.84(14) . . ?
O10 C28 C33 125.2(5) . . ?
O10 C28 C29 118.0(5) . . ?
C33 C28 C29 116.8(5) . . ?
C33 C28 K2 135.1(3) . . ?
C29 C28 K2 90.8(3) . . ?
C30 C29 C28 121.2(6) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.9(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.0(6) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 121.9(6) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 120.1(5) . . ?
C32 C33 C34 119.7(5) . . ?
C28 C33 C34 120.0(5) . . ?
O11 C34 O12 119.8(5) . . ?
O11 C34 C33 127.1(5) . . ?
O12 C34 C33 113.1(5) . . ?
C34 O11 Mg2 127.5(3) . . ?
C34 O11 K2 139.2(3) . 1_455 ?
Mg2 O11 K2 89.69(14) . 1_455 ?
C34 O12 C35 116.5(5) . . ?
O12 C35 C36 108.3(6) . . ?
O12 C35 H35A 110.0 . . ?
C36 C35 H35A 110.0 . . ?
O12 C35 H35B 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 O13 Mg2 132.6(3) . . ?
C37 O13 K2 131.4(3) . . ?
Mg2 O13 K2 85.26(13) . . ?
O13 C37 C42 124.8(5) . . ?
O13 C37 C38 119.3(5) . . ?
C42 C37 C38 115.9(5) . . ?
C39 C38 C37 122.9(6) . . ?
C39 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
C38 C39 C40 120.2(6) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 118.8(6) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.6 . . ?
C40 C41 C42 123.3(6) . . ?
C40 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C41 C42 C37 119.0(5) . . ?
C41 C42 C43 120.1(5) . . ?
C37 C42 C43 120.9(5) . . ?
O14 C43 O15 119.3(5) . . ?
O14 C43 C42 127.4(5) . . ?
O15 C43 C42 113.3(5) . . ?
C43 O14 Mg2 128.6(3) . . ?
C43 O14 K2 131.3(3) . 1_455 ?
Mg2 O14 K2 88.68(14) . 1_455 ?
C43 O15 C44 117.8(4) . . ?
O15 C44 C45 105.6(5) . . ?
O15 C44 H44A 110.6 . . ?
C45 C44 H44A 110.6 . . ?
O15 C44 H44B 110.6 . . ?
C45 C44 H44B 110.6 . . ?
H44A C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 Mg2 132.2(3) . . ?
C46 O16 K2 122.7(3) . . ?
Mg2 O16 K2 85.57(14) . . ?
O16 C46 C51 125.1(5) . . ?
O16 C46 C47 117.2(5) . . ?
C51 C46 C47 117.7(5) . . ?
C51 C46 K2 136.0(4) . . ?
C47 C46 K2 93.0(4) . . ?
C48 C47 C46 120.2(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 121.7(7) . . ?
C47 C48 H48 119.2 . . ?
C49 C48 H48 119.2 . . ?
C50 C49 C48 118.8(7) . . ?
C50 C49 H49 120.6 . . ?
C48 C49 H49 120.6 . . ?
C49 C50 C51 121.5(7) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C46 120.0(6) . . ?
C50 C51 C52 118.8(6) . . ?
C46 C51 C52 121.1(5) . . ?
O17 C52 O18 120.4(5) . . ?
O17 C52 C51 126.0(5) . . ?
O18 C52 C51 113.6(5) . . ?
C52 O17 Mg2 128.9(4) . . ?
C52 O17 K2 135.1(3) . 1_455 ?
Mg2 O17 K2 89.86(13) . 1_455 ?
C52 O18 C53 118.1(4) . . ?
O18 C53 C54 105.7(5) . . ?
O18 C53 H53A 110.6 . . ?
C54 C53 H53A 110.6 . . ?
O18 C53 H53B 110.6 . . ?
C54 C53 H53B 110.6 . . ?
H53A C53 H53B 108.7 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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
K1 O4 2.654(4) . ?
K1 O5 2.712(4) 1_655 ?
K1 O7 2.714(4) . ?
K1 O2 2.714(4) 1_655 ?
K1 O8 2.717(4) 1_655 ?
K1 O1 2.745(4) . ?
K1 C1 3.440(5) . ?
K2 O16 2.664(4) . ?
K2 O13 2.667(4) . ?
K2 O10 2.681(4) . ?
K2 O17 2.692(4) 1_655 ?
K2 O11 2.705(4) 1_655 ?
K2 O14 2.728(4) 1_655 ?
Mg1 O1 1.992(4) . ?
Mg1 O7 1.995(4) . ?
Mg1 O4 2.002(4) . ?
Mg1 O2 2.082(4) . ?
Mg1 O8 2.083(4) . ?
Mg1 O5 2.109(4) . ?
Mg2 O16 1.986(4) . ?
Mg2 O13 1.998(4) . ?
Mg2 O10 2.001(4) . ?
Mg2 O11 2.097(4) . ?
Mg2 O17 2.105(4) . ?
Mg2 O14 2.115(4) . ?
O1 C1 1.287(6) . ?
C1 C2 1.433(7) . ?
C1 C6 1.441(7) . ?
C2 C3 1.353(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.459(7) . ?
C7 O2 1.236(6) . ?
C7 O3 1.339(6) . ?
O2 K1 2.714(4) 1_455 ?
O3 C8 1.459(7) . ?
C8 C9 1.495(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
O4 C10 1.304(6) . ?
C10 C15 1.416(7) . ?
C10 C11 1.429(7) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.423(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.466(7) . ?
C16 O5 1.242(6) . ?
C16 O6 1.326(6) . ?
O5 K1 2.712(4) 1_455 ?
O6 C17 1.461(7) . ?
C17 C18 1.500(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O7 C19 1.294(6) . ?
C19 C24 1.419(7) . ?
C19 C20 1.427(7) . ?
C20 C21 1.377(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.354(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.468(7) . ?
C25 O8 1.228(6) . ?
C25 O9 1.340(6) . ?
O8 K1 2.717(4) 1_455 ?
O9 C26 1.463(6) . ?
C26 C27 1.507(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O10 C28 1.303(6) . ?
C28 C33 1.416(7) . ?
C28 C29 1.433(7) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.407(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.462(8) . ?
C34 O11 1.220(7) . ?
C34 O12 1.349(6) . ?
O11 K2 2.705(4) 1_455 ?
O12 C35 1.457(7) . ?
C35 C36 1.495(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O13 C37 1.295(6) . ?
C37 C42 1.424(7) . ?
C37 C38 1.428(8) . ?
C38 C39 1.377(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.414(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.448(8) . ?
C43 O14 1.231(7) . ?
C43 O15 1.347(6) . ?
O14 K2 2.728(4) 1_455 ?
O15 C44 1.457(7) . ?
C44 C45 1.528(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.300(6) . ?
C46 C51 1.417(8) . ?
C46 C47 1.418(8) . ?
C47 C48 1.388(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.363(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.415(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.448(8) . ?
C52 O17 1.243(6) . ?
C52 O18 1.332(7) . ?
O17 K2 2.692(4) 1_455 ?
O18 C53 1.464(7) . ?
C53 C54 1.508(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C1 C2 -166.2(4) . . . . ?
K1 O1 C1 C2 -65.4(5) . . . . ?
Mg1 O1 C1 C6 14.6(7) . . . . ?
K1 O1 C1 C6 115.4(4) . . . . ?
Mg1 O1 C1 K1 -100.8(4) . . . . ?
O1 C1 C2 C3 176.9(5) . . . . ?
C6 C1 C2 C3 -3.8(8) . . . . ?
K1 C1 C2 C3 134.5(5) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C2 C3 C4 C5 0.4(10) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C4 C5 C6 C7 177.5(5) . . . . ?
O1 C1 C6 C5 -177.5(5) . . . . ?
C2 C1 C6 C5 3.3(7) . . . . ?
K1 C1 C6 C5 -116.8(5) . . . . ?
O1 C1 C6 C7 3.9(7) . . . . ?
C2 C1 C6 C7 -175.4(5) . . . . ?
K1 C1 C6 C7 64.6(6) . . . . ?
C5 C6 C7 O2 -176.6(5) . . . . ?
C1 C6 C7 O2 2.1(8) . . . . ?
C5 C6 C7 O3 3.1(7) . . . . ?
C1 C6 C7 O3 -178.2(4) . . . . ?
O3 C7 O2 Mg1 156.3(3) . . . . ?
C6 C7 O2 Mg1 -24.1(7) . . . . ?
O3 C7 O2 K1 -38.6(8) . . . 1_455 ?
C6 C7 O2 K1 141.1(4) . . . 1_455 ?
O2 C7 O3 C8 0.4(7) . . . . ?
C6 C7 O3 C8 -179.3(4) . . . . ?
C7 O3 C8 C9 -174.1(5) . . . . ?
Mg1 O4 C10 C15 16.5(7) . . . . ?
K1 O4 C10 C15 114.1(5) . . . . ?
Mg1 O4 C10 C11 -162.0(4) . . . . ?
K1 O4 C10 C11 -64.4(5) . . . . ?
Mg1 O4 C10 K1 -97.6(3) . . . . ?
O4 C10 C11 C12 176.2(5) . . . . ?
C15 C10 C11 C12 -2.5(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 C12 C13 C14 3.3(9) . . . . ?
C12 C13 C14 C15 -2.5(9) . . . . ?
O4 C10 C15 C14 -175.4(5) . . . . ?
C11 C10 C15 C14 3.2(7) . . . . ?
O4 C10 C15 C16 7.2(8) . . . . ?
C11 C10 C15 C16 -174.2(4) . . . . ?
C13 C14 C15 C10 -0.8(8) . . . . ?
C13 C14 C15 C16 176.6(5) . . . . ?
C10 C15 C16 O5 -1.1(8) . . . . ?
C14 C15 C16 O5 -178.5(5) . . . . ?
C10 C15 C16 O6 178.4(4) . . . . ?
C14 C15 C16 O6 1.0(7) . . . . ?
O6 C16 O5 Mg1 154.5(4) . . . . ?
C15 C16 O5 Mg1 -26.1(7) . . . . ?
O6 C16 O5 K1 -45.5(8) . . . 1_455 ?
C15 C16 O5 K1 133.9(5) . . . 1_455 ?
O5 C16 O6 C17 -0.4(7) . . . . ?
C15 C16 O6 C17 -179.9(4) . . . . ?
C16 O6 C17 C18 -171.1(5) . . . . ?
Mg1 O7 C19 C24 6.0(8) . . . . ?
K1 O7 C19 C24 125.7(5) . . . . ?
Mg1 O7 C19 C20 -172.4(4) . . . . ?
K1 O7 C19 C20 -52.8(6) . . . . ?
O7 C19 C20 C21 -179.7(6) . . . . ?
C24 C19 C20 C21 1.7(8) . . . . ?
C19 C20 C21 C22 -1.2(10) . . . . ?
C20 C21 C22 C23 0.7(11) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
O7 C19 C24 C23 179.7(5) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
O7 C19 C24 C25 1.3(8) . . . . ?
C20 C19 C24 C25 179.8(5) . . . . ?
C22 C23 C24 C19 1.5(9) . . . . ?
C22 C23 C24 C25 179.9(6) . . . . ?
C19 C24 C25 O8 4.6(8) . . . . ?
C23 C24 C25 O8 -173.8(5) . . . . ?
C19 C24 C25 O9 -175.6(5) . . . . ?
C23 C24 C25 O9 6.0(7) . . . . ?
O9 C25 O8 Mg1 163.6(4) . . . . ?
C24 C25 O8 Mg1 -16.6(8) . . . . ?
O9 C25 O8 K1 -51.4(7) . . . 1_455 ?
C24 C25 O8 K1 128.5(5) . . . 1_455 ?
O8 C25 O9 C26 0.2(7) . . . . ?
C24 C25 O9 C26 -179.7(4) . . . . ?
C25 O9 C26 C27 -178.8(5) . . . . ?
Mg2 O10 C28 C33 -14.2(8) . . . . ?
K2 O10 C28 C33 -121.0(5) . . . . ?
Mg2 O10 C28 C29 164.8(4) . . . . ?
K2 O10 C28 C29 57.9(6) . . . . ?
Mg2 O10 C28 K2 106.9(5) . . . . ?
O10 C28 C29 C30 179.9(6) . . . . ?
C33 C28 C29 C30 -1.0(9) . . . . ?
C28 C29 C30 C31 -0.7(11) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C30 C31 C32 C33 0.7(12) . . . . ?
C31 C32 C33 C28 -2.6(10) . . . . ?
C31 C32 C33 C34 -179.4(7) . . . . ?
O10 C28 C33 C32 -178.4(6) . . . . ?
C29 C28 C33 C32 2.6(8) . . . . ?
O10 C28 C33 C34 -1.5(8) . . . . ?
C29 C28 C33 C34 179.5(5) . . . . ?
C32 C33 C34 O11 175.1(6) . . . . ?
C28 C33 C34 O11 -1.8(9) . . . . ?
C32 C33 C34 O12 -5.5(8) . . . . ?
C28 C33 C34 O12 177.7(5) . . . . ?
O12 C34 O11 Mg2 -160.3(4) . . . . ?
C33 C34 O11 Mg2 19.2(8) . . . . ?
O12 C34 O11 K2 48.3(8) . . . 1_455 ?
C33 C34 O11 K2 -132.2(5) . . . 1_455 ?
O11 C34 O12 C35 2.7(8) . . . . ?
C33 C34 O12 C35 -176.8(5) . . . . ?
C34 O12 C35 C36 176.3(5) . . . . ?
Mg2 O13 C37 C42 3.6(8) . . . . ?
K2 O13 C37 C42 -127.6(5) . . . . ?
Mg2 O13 C37 C38 -176.3(4) . . . . ?
K2 O13 C37 C38 52.4(7) . . . . ?
O13 C37 C38 C39 179.0(6) . . . . ?
C42 C37 C38 C39 -1.0(9) . . . . ?
C37 C38 C39 C40 1.5(11) . . . . ?
C38 C39 C40 C41 -1.3(12) . . . . ?
C39 C40 C41 C42 0.6(11) . . . . ?
C40 C41 C42 C37 -0.2(9) . . . . ?
C40 C41 C42 C43 179.5(6) . . . . ?
O13 C37 C42 C41 -179.6(5) . . . . ?
C38 C37 C42 C41 0.3(8) . . . . ?
O13 C37 C42 C43 0.7(8) . . . . ?
C38 C37 C42 C43 -179.4(5) . . . . ?
C41 C42 C43 O14 172.9(5) . . . . ?
C37 C42 C43 O14 -7.4(8) . . . . ?
C41 C42 C43 O15 -6.6(7) . . . . ?
C37 C42 C43 O15 173.1(4) . . . . ?
O15 C43 O14 Mg2 -171.4(3) . . . . ?
C42 C43 O14 Mg2 9.2(8) . . . . ?
O15 C43 O14 K2 57.2(6) . . . 1_455 ?
C42 C43 O14 K2 -122.3(5) . . . 1_455 ?
O14 C43 O15 C44 -0.1(7) . . . . ?
C42 C43 O15 C44 179.4(4) . . . . ?
C43 O15 C44 C45 178.0(5) . . . . ?
Mg2 O16 C46 C51 -4.7(8) . . . . ?
K2 O16 C46 C51 -122.0(5) . . . . ?
Mg2 O16 C46 C47 174.9(4) . . . . ?
K2 O16 C46 C47 57.6(6) . . . . ?
Mg2 O16 C46 K2 117.3(5) . . . . ?
O16 C46 C47 C48 178.7(7) . . . . ?
C51 C46 C47 C48 -1.7(9) . . . . ?
K2 C46 C47 C48 -148.9(7) . . . . ?
C46 C47 C48 C49 -1.3(13) . . . . ?
C47 C48 C49 C50 3.3(15) . . . . ?
C48 C49 C50 C51 -2.3(13) . . . . ?
C49 C50 C51 C46 -0.7(11) . . . . ?
C49 C50 C51 C52 -176.6(7) . . . . ?
O16 C46 C51 C50 -177.8(6) . . . . ?
C47 C46 C51 C50 2.7(8) . . . . ?
O16 C46 C51 C52 -1.9(8) . . . . ?
C47 C46 C51 C52 178.5(5) . . . . ?
C50 C51 C52 O17 172.5(6) . . . . ?
C46 C51 C52 O17 -3.3(9) . . . . ?
C50 C51 C52 O18 -7.2(8) . . . . ?
C46 C51 C52 O18 176.9(5) . . . . ?
O18 C52 O17 Mg2 -166.2(3) . . . . ?
C51 C52 O17 Mg2 14.0(8) . . . . ?
O18 C52 O17 K2 50.0(7) . . . 1_455 ?
C51 C52 O17 K2 -129.8(5) . . . 1_455 ?
O17 C52 O18 C53 1.8(7) . . . . ?
C51 C52 O18 C53 -178.4(5) . . . . ?
C52 O18 C53 C54 -179.4(5) . . . . ?
