#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513618.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_1513618
loop_
_publ_author_name
'Martínez-Martínez, A. J.'
'Armstrong, D. R.'
'Conway, B.'
'Fleming, B. J.'
'Klett, J.'
'Kennedy, A. R.'
'Mulvey, R. E.'
'Robertson, S. D.'
'O'Hara, C. T.'
_publ_section_title
;
 Pre-inverse-crowns: synthetic, structural and reactivity studies of
 alkali metal magnesiates primed for inverse crown formation
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              771
_journal_paper_doi               10.1039/c3sc52816b
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C189 H282 K6 Mg6 N12'
_chemical_formula_sum            'C189 H282 K6 Mg6 N12'
_chemical_formula_weight         3102.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   37.8751(15)
_cell_length_b                   37.8751(15)
_cell_length_c                   11.7865(4)
_cell_measurement_reflns_used    5072
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      73.0395
_cell_measurement_theta_min      3.9820
_cell_volume                     14642.8(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20485
_diffrn_reflns_theta_full        69.97
_diffrn_reflns_theta_max         69.97
_diffrn_reflns_theta_min         7.64
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5058
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6129
_refine_ls_number_restraints     252
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1642P)²+18.7822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.2627
_reflns_number_gt                4772
_reflns_number_total             6129
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3sc52816b.txt
_cod_data_source_block           srbf1206
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1513618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
K1 K 0.18678(2) 0.07199(2) 0.49161(7) 0.0655(3) Uani 1 1 d . . .
Mg1 Mg 0.19093(3) 0.16361(3) 0.36959(8) 0.0522(3) Uani 1 1 d . . .
N1 N 0.17546(9) 0.20343(9) 0.3033(2) 0.0596(7) Uani 1 1 d . . .
N2 N 0.23172(8) 0.14545(8) 0.3322(2) 0.0555(6) Uani 1 1 d . . .
C10 C 0.14585(12) 0.19268(13) 0.2100(3) 0.0695(9) Uani 1 1 d . . .
C11 C 0.12761(14) 0.22109(15) 0.2088(4) 0.0828(12) Uani 1 1 d . . .
H11A H 0.1102 0.2151 0.1409 0.099 Uiso 1 1 calc R . .
H11B H 0.1102 0.2155 0.2766 0.099 Uiso 1 1 calc R . .
C12 C 0.16020(16) 0.26589(16) 0.2079(4) 0.0931(14) Uani 1 1 d . . .
H12A H 0.1759 0.2725 0.1363 0.112 Uiso 1 1 calc R . .
H12B H 0.1473 0.2830 0.2127 0.112 Uiso 1 1 calc R . .
C13 C 0.18852(13) 0.27460(12) 0.3083(4) 0.0773(11) Uani 1 1 d . . .
H13A H 0.1731 0.2712 0.3792 0.093 Uiso 1 1 calc R . .
H13B H 0.2108 0.3034 0.3045 0.093 Uiso 1 1 calc R . .
C14 C 0.20720(11) 0.24695(11) 0.3128(3) 0.0673(9) Uani 1 1 d . . .
C15 C 0.16327(15) 0.19351(17) 0.0896(3) 0.0865(13) Uani 1 1 d . . .
H15A H 0.1826 0.2218 0.0683 0.130 Uiso 1 1 calc R . .
H15B H 0.1409 0.1817 0.0345 0.130 Uiso 1 1 calc R . .
H15C H 0.1772 0.1776 0.0902 0.130 Uiso 1 1 calc R . .
C16 C 0.11102(12) 0.14921(13) 0.2299(3) 0.0735(10) Uani 1 1 d . . .
H16A H 0.0964 0.1487 0.2992 0.110 Uiso 1 1 d R . .
H16B H 0.1224 0.1311 0.2394 0.110 Uiso 1 1 d R . .
H16C H 0.0921 0.1399 0.1654 0.110 Uiso 1 1 d R . .
C17 C 0.22702(12) 0.25217(11) 0.4278(3) 0.0701(9) Uani 1 1 d . . .
H17A H 0.2060 0.2421 0.4869 0.105 Uiso 1 1 calc R . .
H17B H 0.2465 0.2811 0.4409 0.105 Uiso 1 1 calc R . .
H17C H 0.2414 0.2367 0.4300 0.105 Uiso 1 1 calc R . .
C18 C 0.24211(13) 0.26188(14) 0.2240(4) 0.0809(11) Uani 1 1 d . . .
H18A H 0.2324 0.2657 0.1505 0.121 Uiso 1 1 calc R . .
H18B H 0.2507 0.2415 0.2164 0.121 Uiso 1 1 calc R . .
H18C H 0.2653 0.2878 0.2491 0.121 Uiso 1 1 calc R . .
C20 C 0.27272(10) 0.16432(11) 0.3830(3) 0.0622(8) Uani 1 1 d . . .
C21 C 0.29007(12) 0.13518(13) 0.3824(4) 0.0735(10) Uani 1 1 d . . .
H21A H 0.3189 0.1503 0.4071 0.088 Uiso 1 1 calc R . .
H21B H 0.2748 0.1131 0.4379 0.088 Uiso 1 1 calc R . .
C22 C 0.28769(14) 0.11643(15) 0.2667(4) 0.0834(12) Uani 1 1 d . . .
H22A H 0.3060 0.1379 0.2129 0.100 Uiso 1 1 calc R . .
H22B H 0.2968 0.0961 0.2726 0.100 Uiso 1 1 calc R . .
C23 C 0.24420(13) 0.09599(13) 0.2231(4) 0.0755(10) Uani 1 1 d . . .
H23A H 0.2266 0.0726 0.2726 0.091 Uiso 1 1 calc R . .
H23B H 0.2432 0.0854 0.1457 0.091 Uiso 1 1 calc R . .
C24 C 0.22756(11) 0.12561(11) 0.2202(3) 0.0643(8) Uani 1 1 d . . .
C25 C 0.30435(11) 0.20539(13) 0.3294(4) 0.0773(10) Uani 1 1 d . . .
H25A H 0.2931 0.2237 0.3268 0.116 Uiso 1 1 calc R . .
H25B H 0.3107 0.2007 0.2522 0.116 Uiso 1 1 calc R . .
H25C H 0.3293 0.2178 0.3752 0.116 Uiso 1 1 calc R . .
C26 C 0.26839(12) 0.17364(12) 0.5083(3) 0.0689(9) Uani 1 1 d . . .
H26A H 0.2476 0.1487 0.5454 0.103 Uiso 1 1 calc R . .
H26B H 0.2603 0.1945 0.5116 0.103 Uiso 1 1 calc R . .
H26C H 0.2945 0.1836 0.5472 0.103 Uiso 1 1 calc R . .
C27 C 0.24672(14) 0.15517(14) 0.1198(3) 0.0782(11) Uani 1 1 d . . .
H27A H 0.2765 0.1690 0.1257 0.117 Uiso 1 1 calc R . .
H27B H 0.2378 0.1754 0.1214 0.117 Uiso 1 1 calc R . .
H27C H 0.2380 0.1399 0.0485 0.117 Uiso 1 1 calc R . .
C28 C 0.18144(12) 0.10088(12) 0.1959(3) 0.0722(10) Uani 1 1 d . . .
H28A H 0.1677 0.0815 0.2577 0.108 Uiso 1 1 calc R . .
H28B H 0.1768 0.0860 0.1243 0.108 Uiso 1 1 calc R . .
H28C H 0.1705 0.1194 0.1902 0.108 Uiso 1 1 calc R . .
C30 C 0.14876(9) 0.12842(10) 0.5130(2) 0.0530(11) Uani 0.665(6) 1 d PGU . 1
C31 C 0.16042(8) 0.14029(10) 0.6247(3) 0.0595(12) Uani 0.665(6) 1 d PGU . 1
H31 H 0.1874 0.1613 0.6413 0.071 Uiso 0.665(6) 1 calc PR . 1
C32 C 0.13258(11) 0.12143(12) 0.71219(19) 0.0697(12) Uani 0.665(6) 1 d PGDU . 1
C33 C 0.09309(10) 0.09072(11) 0.6880(3) 0.0677(12) Uani 0.665(6) 1 d PGDU . 1
C34 C 0.08143(8) 0.07885(10) 0.5763(3) 0.0731(13) Uani 0.665(6) 1 d PGU . 1
H34 H 0.0544 0.0579 0.5597 0.088 Uiso 0.665(6) 1 calc PR . 1
C35 C 0.10927(10) 0.09770(10) 0.4888(2) 0.0633(12) Uani 0.665(6) 1 d PGU . 1
H35 H 0.1013 0.0896 0.4124 0.076 Uiso 0.665(6) 1 calc PR . 1
C36 C 0.1419(2) 0.1289(2) 0.8283(4) 0.0868(15) Uani 0.665(6) 1 d PDU . 1
H36 H 0.1688 0.1488 0.8498 0.104 Uiso 0.665(6) 1 calc PR . 1
C37 C 0.1131(3) 0.1081(2) 0.9134(6) 0.0925(17) Uani 0.665(6) 1 d PDU . 1
H37 H 0.1210 0.1152 0.9903 0.111 Uiso 0.665(6) 1 calc PR . 1
C38 C 0.0741(3) 0.0780(4) 0.8907(7) 0.103(2) Uani 0.665(6) 1 d PDU . 1
H38 H 0.0553 0.0628 0.9492 0.124 Uiso 0.665(6) 1 calc PR . 1
C39 C 0.0638(2) 0.0710(3) 0.7774(6) 0.0979(18) Uani 0.665(6) 1 d PDU . 1
H39 H 0.0363 0.0524 0.7576 0.118 Uiso 0.665(6) 1 calc PR . 1
C93 C 0.07090(19) 0.4092(2) 0.7779(5) 0.0566(14) Uani 0.50 1 d PU A 1
H93A H 0.0818 0.4246 0.7106 0.068 Uiso 0.50 1 calc PR A 1
C94 C 0.0709(2) 0.3743(2) 0.7926(6) 0.0627(15) Uani 0.50 1 d PU A 1
H94A H 0.0836 0.3664 0.7363 0.075 Uiso 0.50 1 calc PR A 1
C95 C 0.0535(2) 0.34877(19) 0.8848(7) 0.0611(15) Uani 0.50 1 d PU A 1
H95A H 0.0523 0.3231 0.8890 0.073 Uiso 0.50 1 calc PR A 1
C96 C 0.03793(17) 0.36182(18) 0.9704(6) 0.0528(13) Uani 0.50 1 d PU A 1
H96A H 0.0266 0.3456 1.0363 0.063 Uiso 0.50 1 calc PR A 1
C97 C 0.03899(16) 0.39910(16) 0.9596(4) 0.0406(10) Uani 0.50 1 d PU A 1
H97A H 0.0288 0.4082 1.0196 0.049 Uiso 0.50 1 calc PR A 1
C98 C 0.05447(15) 0.42295(16) 0.8640(5) 0.0430(11) Uani 0.50 1 d PU A 1
C99 C 0.0535(2) 0.46110(19) 0.8482(6) 0.0575(14) Uani 0.50 1 d PU A 1
H99A H 0.0787 0.4840 0.8781 0.086 Uiso 0.50 1 calc PR A 1
H99B H 0.0301 0.4593 0.8888 0.086 Uiso 0.50 1 calc PR A 1
H99C H 0.0512 0.4653 0.7671 0.086 Uiso 0.50 1 calc PR A 1
C40 C 0.1603(2) 0.1398(2) 0.5408(4) 0.0530(11) Uani 0.34 1 d PGU . 2
C41 C 0.18041(17) 0.1604(2) 0.6389(5) 0.0595(12) Uani 0.34 1 d PGU . 2
H41 H 0.2074 0.1830 0.6345 0.071 Uiso 0.335(6) 1 calc PR . 2
C42 C 0.1610(2) 0.1481(2) 0.7434(4) 0.0697(12) Uani 0.34 1 d PGU . 2
H42 H 0.1747 0.1623 0.8104 0.084 Uiso 0.335(6) 1 calc PR . 2
C43 C 0.1215(2) 0.1152(2) 0.7498(5) 0.0677(12) Uani 0.34 1 d PGDU . 2
C44 C 0.10147(17) 0.0945(2) 0.6517(7) 0.0731(13) Uani 0.34 1 d PGDU . 2
C45 C 0.1209(2) 0.1068(2) 0.5472(5) 0.0633(12) Uani 0.34 1 d PGU . 2
H45 H 0.1072 0.0927 0.4801 0.076 Uiso 0.335(6) 1 calc PR . 2
C48 C 0.0443(4) 0.0552(5) 0.7782(11) 0.103(2) Uani 0.34 1 d PDU . 2
H48 H 0.0172 0.0332 0.7863 0.124 Uiso 0.335(6) 1 calc PR . 2
C47 C 0.0645(4) 0.0766(6) 0.8733(10) 0.0925(17) Uani 0.34 1 d PDU . 2
H47 H 0.0512 0.0714 0.9449 0.111 Uiso 0.335(6) 1 calc PR . 2
C49 C 0.0614(3) 0.0638(4) 0.6715(10) 0.0979(18) Uani 0.34 1 d PDU . 2
H49 H 0.0453 0.0483 0.6090 0.118 Uiso 0.335(6) 1 calc PR . 2
C46 C 0.1048(4) 0.1060(4) 0.8602(9) 0.0868(15) Uani 0.34 1 d PDU . 2
H46 H 0.1210 0.1200 0.9243 0.104 Uiso 0.335(6) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
C40 K1 C30 10.19(13) 11_556 11_556
C40 K1 N2 134.66(11) 11_556 .
C30 K1 N2 141.24(7) 11_556 .
C40 K1 C30 126.16(13) 11_556 .
C30 K1 C30 117.75(11) 11_556 .
N2 K1 C30 70.50(7) . .
C40 K1 N1 69.37(10) 11_556 11_556
C30 K1 N1 68.49(7) 11_556 11_556
N2 K1 N1 140.92(8) . 11_556
C30 K1 N1 125.30(7) . 11_556
C40 K1 C45 25.6(4) 11_556 11_556
C30 K1 C45 19.1(4) 11_556 11_556
N2 K1 C45 130.7(4) . 11_556
C30 K1 C45 100.6(4) . 11_556
N1 K1 C45 84.8(4) 11_556 11_556
C40 K1 C40 134.2(2) 11_556 .
C30 K1 C40 125.11(13) 11_556 .
N2 K1 C40 69.05(10) . .
C30 K1 C40 9.59(13) . .
N1 K1 C40 120.09(11) 11_556 .
C45 K1 C40 108.9(5) 11_556 .
C40 K1 C35 34.5(2) 11_556 11_556
C30 K1 C35 25.00(17) 11_556 11_556
N2 K1 C35 138.89(18) . 11_556
C30 K1 C35 92.9(2) . 11_556
N1 K1 C35 79.53(18) 11_556 11_556
C45 K1 C35 14.0(5) 11_556 11_556
C40 K1 C35 100.1(2) . 11_556
C40 K1 C31 17.24(19) 11_556 11_556
C30 K1 C31 24.75(14) 11_556 11_556
N2 K1 C31 117.52(17) . 11_556
C30 K1 C31 124.6(2) . 11_556
N1 K1 C31 84.4(2) 11_556 11_556
C45 K1 C31 29.7(5) 11_556 11_556
C40 K1 C31 134.0(3) . 11_556
C35 K1 C31 42.78(8) 11_556 11_556
C40 K1 C45 110.3(2) 11_556 .
C30 K1 C45 101.22(12) 11_556 .
N2 K1 C45 87.04(13) . .
C30 K1 C45 17.57(12) . .
N1 K1 C45 115.59(13) 11_556 .
C45 K1 C45 85.3(5) 11_556 .
C40 K1 C45 23.90(6) . .
C35 K1 C45 76.2(2) 11_556 .
C31 K1 C45 112.3(2) 11_556 .
C40 K1 C41 23.5(2) 11_556 11_556
C30 K1 C41 33.3(2) 11_556 11_556
N2 K1 C41 112.9(3) . 11_556
C30 K1 C41 136.3(5) . 11_556
N1 K1 C41 81.0(5) 11_556 11_556
C45 K1 C41 42.2(3) 11_556 11_556
C40 K1 C41 145.9(5) . 11_556
C35 K1 C41 54.7(4) 11_556 11_556
C31 K1 C41 12.9(5) 11_556 11_556
C45 K1 C41 125.0(5) . 11_556
C40 K1 C35 103.15(13) 11_556 .
C30 K1 C35 95.17(10) 11_556 .
N2 K1 C35 84.54(7) . .
C30 K1 C35 23.1 . .
N1 K1 C35 124.33(7) 11_556 .
C45 K1 C35 77.5(5) 11_556 .
C40 K1 C35 32.10(12) . .
C35 K1 C35 70.77(19) 11_556 .
C31 K1 C35 102.1(2) 11_556 .
C45 K1 C35 13.06(10) . .
C41 K1 C35 114.3(5) 11_556 .
N1 Mg1 N2 136.08(12) . .
N1 Mg1 C30 110.30(14) . .
N2 Mg1 C30 113.46(14) . .
N1 Mg1 C40 111.0(2) . .
N2 Mg1 C40 112.4(2) . .
C30 Mg1 C40 13.79(17) . .
N1 Mg1 K1 163.39(9) . .
N2 Mg1 K1 56.44(8) . .
C30 Mg1 K1 57.68(11) . .
C40 Mg1 K1 60.5(2) . .
N1 Mg1 K1 57.09(8) . 12_556
N2 Mg1 K1 166.22(9) . 12_556
C30 Mg1 K1 54.13(11) . 12_556
C40 Mg1 K1 54.0(2) . 12_556
K1 Mg1 K1 111.79(3) . 12_556
C10 N1 C14 116.5(3) . .
C10 N1 Mg1 123.0(2) . .
C14 N1 Mg1 115.0(2) . .
C10 N1 K1 97.9(2) . 12_556
C14 N1 K1 105.5(2) . 12_556
Mg1 N1 K1 90.48(10) . 12_556
C20 N2 C24 115.2(3) . .
C20 N2 Mg1 122.9(2) . .
C24 N2 Mg1 117.3(2) . .
C20 N2 K1 99.37(19) . .
C24 N2 K1 102.37(19) . .
Mg1 N2 K1 90.17(9) . .
N1 C10 C16 108.1(3) . .
N1 C10 C11 111.0(3) . .
C16 C10 C11 107.9(3) . .
N1 C10 C15 114.7(3) . .
C16 C10 C15 106.9(4) . .
C11 C10 C15 108.1(3) . .
C12 C11 C10 112.5(4) . .
C12 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C13 C12 C11 109.2(3) . .
C13 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
C13 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
C12 C13 C14 113.3(4) . .
C12 C13 H13A 108.9 . .
C14 C13 H13A 108.9 . .
C12 C13 H13B 108.9 . .
C14 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
N1 C14 C17 106.6(3) . .
N1 C14 C13 111.3(3) . .
C17 C14 C13 108.1(3) . .
N1 C14 C18 115.1(3) . .
C17 C14 C18 106.2(3) . .
C13 C14 C18 109.2(3) . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 108.8 . .
C10 C16 H16B 109.1 . .
H16A C16 H16B 109.4 . .
C10 C16 H16C 110.4 . .
H16A C16 H16C 109.6 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C14 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C20 C21 112.0(3) . .
N2 C20 C26 107.0(3) . .
C21 C20 C26 107.4(3) . .
N2 C20 C25 114.8(3) . .
C21 C20 C25 109.0(3) . .
C26 C20 C25 106.1(3) . .
C22 C21 C20 113.1(3) . .
C22 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
C22 C21 H21B 109.0 . .
C20 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C23 C22 C21 109.8(3) . .
C23 C22 H22A 109.7 . .
C21 C22 H22A 109.7 . .
C23 C22 H22B 109.7 . .
C21 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C22 C23 C24 111.8(3) . .
C22 C23 H23A 109.3 . .
C24 C23 H23A 109.3 . .
C22 C23 H23B 109.3 . .
C24 C23 H23B 109.3 . .
H23A C23 H23B 107.9 . .
N2 C24 C23 111.8(3) . .
N2 C24 C27 115.0(3) . .
C23 C24 C27 109.3(3) . .
N2 C24 C28 105.9(3) . .
C23 C24 C28 108.3(3) . .
C27 C24 C28 106.1(3) . .
C20 C25 H25A 109.5 . .
C20 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C20 C26 H26A 109.5 . .
C20 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C20 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C31 C30 C35 120.0 . .
C31 C30 Mg1 120.26(16) . .
C35 C30 Mg1 119.33(16) . .
C31 C30 K1 87.91(14) . 12_556
C35 C30 K1 86.32(14) . 12_556
Mg1 C30 K1 89.38(12) . 12_556
C31 C30 K1 96.72(16) . .
C35 C30 K1 94.70(15) . .
Mg1 C30 K1 84.91(10) . .
K1 C30 K1 173.94(9) 12_556 .
C30 C31 C32 120.0 . .
C30 C31 K1 67.34(13) . 12_556
C32 C31 K1 96.69(14) . 12_556
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
K1 C31 H31 105.6 12_556 .
C31 C32 C33 120.0 . .
C31 C32 C36 124.7(4) . .
C33 C32 C36 115.2(4) . .
C32 C33 C34 120.0 . .
C32 C33 C39 120.7(4) . .
C34 C33 C39 119.3(4) . .
C35 C34 C33 120.0 . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120.0 . .
C34 C35 K1 96.77(14) . 12_556
C30 C35 K1 68.68(13) . 12_556
C34 C35 K1 111.94(14) . .
C30 C35 K1 62.16(13) . .
K1 C35 K1 130.50(9) 12_556 .
C34 C35 H35 120.0 . .
C30 C35 H35 120.0 . .
K1 C35 H35 104.2 12_556 .
K1 C35 H35 95.4 . .
C37 C36 C32 122.5(7) . .
C37 C36 H36 118.7 . .
C32 C36 H36 118.7 . .
C38 C37 C36 122.9(8) . .
C38 C37 H37 118.6 . .
C36 C37 H37 118.6 . .
C37 C38 C39 115.6(8) . .
C37 C38 H38 122.2 . .
C39 C38 H38 122.2 . .
C38 C39 C33 122.7(7) . .
C38 C39 H39 118.7 . .
C33 C39 H39 118.7 . .
C94 C93 C98 119.3(6) . .
C94 C93 H93A 120.4 . .
C98 C93 H93A 120.4 . .
C93 C94 C95 123.9(6) . .
C93 C94 H94A 118.0 . .
C95 C94 H94A 118.0 . .
C96 C95 C94 117.7(6) . .
C96 C95 H95A 121.1 . .
C94 C95 H95A 121.1 . .
C95 C96 C97 119.6(6) . .
C95 C96 H96A 120.2 . .
C97 C96 H96A 120.2 . .
C98 C97 C96 121.6(5) . .
C98 C97 H97A 119.2 . .
C96 C97 H97A 119.2 . .
C97 C98 C93 117.7(5) . .
C97 C98 C99 122.3(5) . .
C93 C98 C99 120.0(6) . .
C41 C40 C45 120.0 . .
C41 C40 Mg1 119.2(3) . .
C45 C40 Mg1 120.6(3) . .
C41 C40 K1 94.9(3) . 12_556
C45 C40 K1 82.1(3) . 12_556
Mg1 C40 K1 89.0(3) . 12_556
C41 C40 K1 107.2(3) . .
C45 C40 K1 85.3(3) . .
Mg1 C40 K1 81.8(2) . .
K1 C40 K1 157.8(2) 12_556 .
C42 C41 C40 120.0 . .
C42 C41 K1 98.9(3) . 12_556
C40 C41 K1 61.6(3) . 12_556
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
K1 C41 H41 108.8 12_556 .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 C46 114.8(7) . .
C44 C43 C46 125.2(7) . .
C45 C44 C43 120.0 . .
C45 C44 C49 126.9(7) . .
C43 C44 C49 113.0(7) . .
C44 C45 C40 120.0 . .
C44 C45 K1 99.7(3) . 12_556
C40 C45 K1 72.2(3) . 12_556
C44 C45 K1 114.0(3) . .
C40 C45 K1 70.8(3) . .
K1 C45 K1 138.9(2) 12_556 .
C44 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
K1 C45 H45 97.9 12_556 .
K1 C45 H45 85.6 . .
C47 C48 C49 123.3(9) . .
C47 C48 H48 118.3 . .
C49 C48 H48 118.3 . .
C48 C47 C46 116.8(9) . .
C48 C47 H47 121.6 . .
C46 C47 H47 121.6 . .
C48 C49 C44 122.5(8) . .
C48 C49 H49 118.7 . .
C44 C49 H49 118.7 . .
C47 C46 C43 118.8(10) . .
C47 C46 H46 120.6 . .
C43 C46 H46 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 C40 3.060(9) 11_556
K1 C30 3.064(4) 11_556
K1 N2 3.072(3) .
K1 C30 3.128(4) .
K1 N1 3.174(3) 11_556
K1 C45 3.183(16) 11_556
K1 C40 3.240(9) .
K1 C31 3.318(12) 11_556
K1 C45 3.420(9) .
K1 C41 3.47(3) 11_556
Mg1 N1 2.028(3) .
Mg1 N2 2.029(3) .
Mg1 C30 2.248(2) .
Mg1 C40 2.276(5) .
N1 C10 1.475(4) .
N1 C14 1.481(5) .
N1 K1 3.174(3) 12_556
N2 C20 1.474(4) .
N2 C24 1.487(4) .
C10 C16 1.528(6) .
C10 C11 1.542(6) .
C10 C15 1.559(5) .
C11 C12 1.519(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.518(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.530(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C17 1.514(5) .
C14 C18 1.554(5) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9809 .
C16 H16B 0.9798 .
C16 H16C 0.9807 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C20 C21 1.542(5) .
C20 C26 1.546(5) .
C20 C25 1.546(5) .
C21 C22 1.520(6) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.517(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.538(6) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C27 1.539(5) .
C24 C28 1.541(5) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C30 C31 1.3900 .
C30 C35 1.3900 .
C30 K1 3.064(4) 12_556
C31 C32 1.3900 .
C31 K1 3.318(4) 12_556
C31 H31 0.9500 .
C32 C33 1.3900 .
C32 C36 1.407(6) .
C33 C34 1.3900 .
C33 C39 1.438(6) .
C34 C35 1.3900 .
C34 H34 0.9500 .
C35 K1 3.282(4) 12_556
C35 H35 0.9500 .
C36 C37 1.398(7) .
C36 H36 0.9500 .
C37 C38 1.367(8) .
C37 H37 0.9500 .
C38 C39 1.379(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C93 C94 1.333(10) .
C93 C98 1.419(8) .
C93 H93A 0.9500 .
C94 C95 1.382(11) .
C94 H94A 0.9500 .
C95 C96 1.378(10) .
C95 H95A 0.9500 .
C96 C97 1.398(8) .
C96 H96A 0.9500 .
C97 C98 1.378(8) .
C97 H97A 0.9500 .
C98 C99 1.475(8) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C40 K1 3.060(9) 12_556
C41 C42 1.3900 .
C41 K1 3.467(8) 12_556
C41 H41 0.9500 .
C42 C43 1.3900 .
C42 H42 0.9500 .
C43 C44 1.3900 .
C43 C46 1.413(8) .
C44 C45 1.3900 .
C44 C49 1.395(9) .
C45 K1 3.183(9) 12_556
C45 H45 0.9500 .
C48 C47 1.371(9) .
C48 C49 1.377(8) .
C48 H48 0.9500 .
C47 C46 1.376(9) .
C47 H47 0.9500 .
C49 H49 0.9500 .
C46 H46 0.9500 .
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_4
C40 K1 Mg1 N1 41.7(4) 11_556 .
C30 K1 Mg1 N1 26.6(3) 11_556 .
N2 K1 Mg1 N1 143.1(3) . .
C30 K1 Mg1 N1 -46.8(3) . .
N1 K1 Mg1 N1 -115.7(3) 11_556 .
C45 K1 Mg1 N1 21.6(5) 11_556 .
C40 K1 Mg1 N1 -62.6(4) . .
C35 K1 Mg1 N1 5.6(4) 11_556 .
C31 K1 Mg1 N1 55.8(4) 11_556 .
C45 K1 Mg1 N1 -37.3(3) . .
C41 K1 Mg1 N1 71.5(6) 11_556 .
C35 K1 Mg1 N1 -21.0(3) . .
C40 K1 Mg1 N2 -101.4(2) 11_556 .
C30 K1 Mg1 N2 -116.50(13) 11_556 .
C30 K1 Mg1 N2 170.10(14) . .
N1 K1 Mg1 N2 101.21(15) 11_556 .
C45 K1 Mg1 N2 -121.5(4) 11_556 .
C40 K1 Mg1 N2 154.3(2) . .
C35 K1 Mg1 N2 -137.5(2) 11_556 .
C31 K1 Mg1 N2 -87.3(2) 11_556 .
C45 K1 Mg1 N2 179.62(15) . .
C41 K1 Mg1 N2 -71.6(5) 11_556 .
C35 K1 Mg1 N2 -164.10(11) . .
C40 K1 Mg1 C30 88.5(2) 11_556 .
C30 K1 Mg1 C30 73.40(18) 11_556 .
N2 K1 Mg1 C30 -170.10(14) . .
N1 K1 Mg1 C30 -68.88(15) 11_556 .
C45 K1 Mg1 C30 68.4(4) 11_556 .
C40 K1 Mg1 C30 -15.8(2) . .
C35 K1 Mg1 C30 52.4(2) 11_556 .
C31 K1 Mg1 C30 102.6(3) 11_556 .
C45 K1 Mg1 C30 9.52(13) . .
C41 K1 Mg1 C30 118.3(5) 11_556 .
C35 K1 Mg1 C30 25.80(7) . .
C40 K1 Mg1 C40 104.2(4) 11_556 .
C30 K1 Mg1 C40 89.2(2) 11_556 .
N2 K1 Mg1 C40 -154.3(2) . .
C30 K1 Mg1 C40 15.8(2) . .
N1 K1 Mg1 C40 -53.1(2) 11_556 .
C45 K1 Mg1 C40 84.2(5) 11_556 .
C35 K1 Mg1 C40 68.2(3) 11_556 .
C31 K1 Mg1 C40 118.4(3) 11_556 .
C45 K1 Mg1 C40 25.28(15) . .
C41 K1 Mg1 C40 134.0(6) 11_556 .
C35 K1 Mg1 C40 41.6(2) . .
C40 K1 Mg1 K1 86.68(19) 11_556 12_556
C30 K1 Mg1 K1 71.62(9) 11_556 12_556
N2 K1 Mg1 K1 -171.88(10) . 12_556
C30 K1 Mg1 K1 -1.78(10) . 12_556
N1 K1 Mg1 K1 -70.66(13) 11_556 12_556
C45 K1 Mg1 K1 66.6(4) 11_556 12_556
C40 K1 Mg1 K1 -17.5(2) . 12_556
C35 K1 Mg1 K1 50.6(2) 11_556 12_556
C31 K1 Mg1 K1 100.9(2) 11_556 12_556
C45 K1 Mg1 K1 7.74(12) . 12_556
C41 K1 Mg1 K1 116.5(5) 11_556 12_556
C35 K1 Mg1 K1 24.02(5) . 12_556
N2 Mg1 N1 C10 85.6(3) . .
C30 Mg1 N1 C10 -89.3(3) . .
C40 Mg1 N1 C10 -104.1(3) . .
K1 Mg1 N1 C10 -48.3(5) . .
K1 Mg1 N1 C10 -99.8(3) 12_556 .
N2 Mg1 N1 C14 -67.2(3) . .
C30 Mg1 N1 C14 117.8(2) . .
C40 Mg1 N1 C14 103.1(3) . .
K1 Mg1 N1 C14 158.9(3) . .
K1 Mg1 N1 C14 107.4(2) 12_556 .
N2 Mg1 N1 K1 -174.67(13) . 12_556
C30 Mg1 N1 K1 10.42(12) . 12_556
C40 Mg1 N1 K1 -4.3(2) . 12_556
K1 Mg1 N1 K1 51.5(3) . 12_556
N1 Mg1 N2 C20 93.0(3) . .
C30 Mg1 N2 C20 -92.2(3) . .
C40 Mg1 N2 C20 -77.2(3) . .
K1 Mg1 N2 C20 -101.3(3) . .
K1 Mg1 N2 C20 -67.9(5) 12_556 .
N1 Mg1 N2 C24 -61.6(3) . .
C30 Mg1 N2 C24 113.2(2) . .
C40 Mg1 N2 C24 128.1(3) . .
K1 Mg1 N2 C24 104.0(2) . .
K1 Mg1 N2 C24 137.5(3) 12_556 .
N1 Mg1 N2 K1 -165.68(14) . .
C30 Mg1 N2 K1 9.12(13) . .
C40 Mg1 N2 K1 24.1(2) . .
K1 Mg1 N2 K1 33.4(4) 12_556 .
C40 K1 N2 C20 -120.9(2) 11_556 .
C30 K1 N2 C20 -132.55(19) 11_556 .
C30 K1 N2 C20 117.1(2) . .
N1 K1 N2 C20 -5.3(2) 11_556 .
C45 K1 N2 C20 -155.6(6) 11_556 .
C40 K1 N2 C20 107.0(2) . .
C35 K1 N2 C20 -171.8(3) 11_556 .
C31 K1 N2 C20 -123.2(3) 11_556 .
C45 K1 N2 C20 123.2(2) . .
C41 K1 N2 C20 -109.8(6) 11_556 .
C35 K1 N2 C20 136.00(19) . .
C40 K1 N2 C24 -2.3(3) 11_556 .
C30 K1 N2 C24 -14.0(3) 11_556 .
C30 K1 N2 C24 -124.4(2) . .
N1 K1 N2 C24 113.2(2) 11_556 .
C45 K1 N2 C24 -37.1(6) 11_556 .
C40 K1 N2 C24 -134.5(2) . .
C35 K1 N2 C24 -53.2(4) 11_556 .
C31 K1 N2 C24 -4.7(3) 11_556 .
C45 K1 N2 C24 -118.3(2) . .
C41 K1 N2 C24 8.7(6) 11_556 .
C35 K1 N2 C24 -105.5(2) . .
C40 K1 N2 Mg1 115.65(18) 11_556 .
C30 K1 N2 Mg1 103.99(13) 11_556 .
C30 K1 N2 Mg1 -6.36(9) . .
N1 K1 N2 Mg1 -128.81(11) 11_556 .
C45 K1 N2 Mg1 80.9(6) 11_556 .
C40 K1 N2 Mg1 -16.46(15) . .
C35 K1 N2 Mg1 64.8(3) 11_556 .
C31 K1 N2 Mg1 113.3(3) 11_556 .
C45 K1 N2 Mg1 -0.31(12) . .
C41 K1 N2 Mg1 126.7(6) 11_556 .
C35 K1 N2 Mg1 12.54(9) . .
C14 N1 C10 C16 -168.0(3) . .
Mg1 N1 C10 C16 39.5(4) . .
K1 N1 C10 C16 -56.2(3) 12_556 .
C14 N1 C10 C11 -49.9(4) . .
Mg1 N1 C10 C11 157.6(3) . .
K1 N1 C10 C11 61.9(3) 12_556 .
C14 N1 C10 C15 72.9(4) . .
Mg1 N1 C10 C15 -79.6(4) . .
K1 N1 C10 C15 -175.3(3) 12_556 .
N1 C10 C11 C12 52.9(5) . .
C16 C10 C11 C12 171.1(4) . .
C15 C10 C11 C12 -73.7(5) . .
C10 C11 C12 C13 -55.5(5) . .
C11 C12 C13 C14 54.9(5) . .
C10 N1 C14 C17 166.7(3) . .
Mg1 N1 C14 C17 -38.6(4) . .
K1 N1 C14 C17 59.4(3) 12_556 .
C10 N1 C14 C13 49.0(4) . .
Mg1 N1 C14 C13 -156.3(3) . .
K1 N1 C14 C13 -58.3(3) 12_556 .
C10 N1 C14 C18 -75.8(4) . .
Mg1 N1 C14 C18 78.8(4) . .
K1 N1 C14 C18 176.8(3) 12_556 .
C12 C13 C14 N1 -51.1(4) . .
C12 C13 C14 C17 -167.9(3) . .
C12 C13 C14 C18 77.0(4) . .
C24 N2 C20 C21 -49.1(4) . .
Mg1 N2 C20 C21 155.8(3) . .
K1 N2 C20 C21 59.4(3) . .
C24 N2 C20 C26 -166.6(3) . .
Mg1 N2 C20 C26 38.3(4) . .
K1 N2 C20 C26 -58.0(3) . .
C24 N2 C20 C25 75.9(4) . .
Mg1 N2 C20 C25 -79.2(4) . .
K1 N2 C20 C25 -175.6(3) . .
N2 C20 C21 C22 50.7(4) . .
C26 C20 C21 C22 168.0(3) . .
C25 C20 C21 C22 -77.4(4) . .
C20 C21 C22 C23 -54.1(5) . .
C21 C22 C23 C24 55.3(5) . .
C20 N2 C24 C23 50.9(4) . .
Mg1 N2 C24 C23 -152.5(3) . .
K1 N2 C24 C23 -55.8(3) . .
C20 N2 C24 C27 -74.5(4) . .
Mg1 N2 C24 C27 82.1(4) . .
K1 N2 C24 C27 178.8(3) . .
C20 N2 C24 C28 168.7(3) . .
Mg1 N2 C24 C28 -34.7(4) . .
K1 N2 C24 C28 62.0(3) . .
C22 C23 C24 N2 -53.7(4) . .
C22 C23 C24 C27 74.7(4) . .
C22 C23 C24 C28 -170.0(3) . .
N1 Mg1 C30 C31 -98.0(2) . .
N2 Mg1 C30 C31 85.8(2) . .
C40 Mg1 C30 C31 -2.7(12) . .
K1 Mg1 C30 C31 94.8(2) . .
K1 Mg1 C30 C31 -87.2(2) 12_556 .
N1 Mg1 C30 C35 74.6(2) . .
N2 Mg1 C30 C35 -101.5(2) . .
C40 Mg1 C30 C35 169.9(13) . .
K1 Mg1 C30 C35 -92.53(19) . .
K1 Mg1 C30 C35 85.43(19) 12_556 .
N1 Mg1 C30 K1 -10.80(13) . 12_556
N2 Mg1 C30 K1 173.05(10) . 12_556
C40 Mg1 C30 K1 84.5(12) . 12_556
K1 Mg1 C30 K1 -177.96(11) . 12_556
N1 Mg1 C30 K1 167.16(10) . .
N2 Mg1 C30 K1 -8.99(12) . .
C40 Mg1 C30 K1 -97.5(13) . .
K1 Mg1 C30 K1 177.96(11) 12_556 .
C40 K1 C30 C31 114.16(17) 11_556 .
C30 K1 C30 C31 107.38(10) 11_556 .
N2 K1 C30 C31 -114.16(13) . .
N1 K1 C30 C31 25.15(14) 11_556 .
C45 K1 C30 C31 116.2(4) 11_556 .
C40 K1 C30 C31 -34.6(6) . .
C35 K1 C30 C31 104.4(2) 11_556 .
C31 K1 C30 C31 135.3(2) 11_556 .
C45 K1 C30 C31 86.3(3) . .
C41 K1 C30 C31 142.7(4) 11_556 .
C35 K1 C30 C31 121.0 . .
C40 K1 C30 C35 -6.82(17) 11_556 .
C30 K1 C30 C35 -13.61(10) 11_556 .
N2 K1 C30 C35 124.85(13) . .
N1 K1 C30 C35 -95.84(14) 11_556 .
C45 K1 C30 C35 -4.8(4) 11_556 .
C40 K1 C30 C35 -155.6(6) . .
C35 K1 C30 C35 -16.6(2) 11_556 .
C31 K1 C30 C35 14.3(2) 11_556 .
C45 K1 C30 C35 -34.7(3) . .
C41 K1 C30 C35 21.7(4) 11_556 .
C40 K1 C30 Mg1 -125.91(14) 11_556 .
C30 K1 C30 Mg1 -132.70(10) 11_556 .
N2 K1 C30 Mg1 5.76(8) . .
N1 K1 C30 Mg1 145.08(9) 11_556 .
C45 K1 C30 Mg1 -123.9(4) 11_556 .
C40 K1 C30 Mg1 85.3(6) . .
C35 K1 C30 Mg1 -135.70(19) 11_556 .
C31 K1 C30 Mg1 -104.8(2) 11_556 .
C45 K1 C30 Mg1 -153.8(4) . .
C41 K1 C30 Mg1 -97.4(4) 11_556 .
C35 K1 C30 Mg1 -119.09(16) . .
C35 C30 C31 C32 0.0 . .
Mg1 C30 C31 C32 172.6(3) . .
K1 C30 C31 C32 84.54(14) 12_556 .
K1 C30 C31 C32 -99.39(15) . .
C35 C30 C31 K1 -84.54(14) . 12_556
Mg1 C30 C31 K1 88.06(18) . 12_556
K1 C30 C31 K1 176.07(10) . 12_556
C30 C31 C32 C33 0.0 . .
K1 C31 C32 C33 67.66(13) 12_556 .
C30 C31 C32 C36 175.1(5) . .
K1 C31 C32 C36 -117.3(4) 12_556 .
C31 C32 C33 C34 0.0 . .
C36 C32 C33 C34 -175.5(4) . .
C31 C32 C33 C39 -179.7(5) . .
C36 C32 C33 C39 4.8(6) . .
C32 C33 C34 C35 0.0 . .
C39 C33 C34 C35 179.7(5) . .
C33 C34 C35 C30 0.0 . .
C33 C34 C35 K1 -69.25(13) . 12_556
C33 C34 C35 K1 69.59(14) . .
C31 C30 C35 C34 0.0 . .
Mg1 C30 C35 C34 -172.7(3) . .
K1 C30 C35 C34 -85.45(14) 12_556 .
K1 C30 C35 C34 100.54(16) . .
C31 C30 C35 K1 85.45(14) . 12_556
Mg1 C30 C35 K1 -87.22(17) . 12_556
K1 C30 C35 K1 -174.01(9) . 12_556
C31 C30 C35 K1 -100.54(16) . .
Mg1 C30 C35 K1 86.79(16) . .
K1 C30 C35 K1 174.01(9) 12_556 .
C40 K1 C35 C34 60.97(15) 11_556 .
C30 K1 C35 C34 54.55(10) 11_556 .
N2 K1 C35 C34 -164.38(13) . .
C30 K1 C35 C34 -113.38(8) . .
N1 K1 C35 C34 -12.86(15) 11_556 .
C45 K1 C35 C34 61.8(4) 11_556 .
C40 K1 C35 C34 -105.94(18) . .
C35 K1 C35 C34 49.0(3) 11_556 .
C31 K1 C35 C34 78.6(2) 11_556 .
C45 K1 C35 C34 -63.8(6) . .
C41 K1 C35 C34 82.9(3) 11_556 .
C40 K1 C35 C30 174.35(14) 11_556 .
C30 K1 C35 C30 167.93(8) 11_556 .
N2 K1 C35 C30 -51.00(11) . .
N1 K1 C35 C30 100.52(14) 11_556 .
C45 K1 C35 C30 175.2(4) 11_556 .
C40 K1 C35 C30 7.4(2) . .
C35 K1 C35 C30 162.4(2) 11_556 .
C31 K1 C35 C30 -168.01(19) 11_556 .
C45 K1 C35 C30 49.6(6) . .
C41 K1 C35 C30 -163.7(3) 11_556 .
C40 K1 C35 K1 -178.30(14) 11_556 12_556
C30 K1 C35 K1 175.28(13) 11_556 12_556
N2 K1 C35 K1 -43.65(10) . 12_556
C30 K1 C35 K1 7.35(12) . 12_556
N1 K1 C35 K1 107.87(12) 11_556 12_556
C45 K1 C35 K1 -177.5(4) 11_556 12_556
C40 K1 C35 K1 14.80(17) . 12_556
C35 K1 C35 K1 169.7(3) 11_556 12_556
C31 K1 C35 K1 -160.7(2) 11_556 12_556
C45 K1 C35 K1 56.9(6) . 12_556
C41 K1 C35 K1 -156.4(3) 11_556 12_556
C31 C32 C36 C37 -177.7(5) . .
C33 C32 C36 C37 -2.5(7) . .
C32 C36 C37 C38 2.3(11) . .
C36 C37 C38 C39 -4.2(14) . .
C37 C38 C39 C33 6.6(15) . .
C32 C33 C39 C38 -7.3(11) . .
C34 C33 C39 C38 173.0(8) . .
C98 C93 C94 C95 4.0(10) . .
C93 C94 C95 C96 -5.0(10) . .
C94 C95 C96 C97 2.1(9) . .
C95 C96 C97 C98 1.4(8) . .
C96 C97 C98 C93 -2.4(8) . .
C96 C97 C98 C99 176.2(6) . .
C94 C93 C98 C97 -0.2(9) . .
C94 C93 C98 C99 -178.8(6) . .
N1 Mg1 C40 C41 -90.5(4) . .
N2 Mg1 C40 C41 82.2(4) . .
K1 Mg1 C40 C41 105.2(4) . .
K1 Mg1 C40 C41 -95.0(4) 12_556 .
N1 Mg1 C40 C45 84.7(4) . .
N2 Mg1 C40 C45 -102.5(4) . .
C30 Mg1 C40 C45 -5.2(10) . .
K1 Mg1 C40 C45 -79.6(4) . .
K1 Mg1 C40 C45 80.2(4) 12_556 .
N1 Mg1 C40 K1 4.5(2) . 12_556
N2 Mg1 C40 K1 177.25(11) . 12_556
C30 Mg1 C40 K1 -85.4(12) . 12_556
K1 Mg1 C40 K1 -159.8(2) . 12_556
N1 Mg1 C40 K1 164.24(11) . .
N2 Mg1 C40 K1 -22.97(19) . .
C30 Mg1 C40 K1 74.3(12) . .
K1 Mg1 C40 K1 159.8(2) 12_556 .
C40 K1 C40 C41 124.0(2) 11_556 .
C30 K1 C40 C41 117.9(3) 11_556 .
N2 K1 C40 C41 -103.3(3) . .
C30 K1 C40 C41 159.7(7) . .
N1 K1 C40 C41 34.3(3) 11_556 .
C45 K1 C40 C41 129.3(6) 11_556 .
C35 K1 C40 C41 118.0(3) 11_556 .
C31 K1 C40 C41 148.1(3) 11_556 .
C45 K1 C40 C41 119.98(9) . .
C41 K1 C40 C41 156.4(5) 11_556 .
C35 K1 C40 C41 141.9(3) . .
C40 K1 C40 C45 4.0(2) 11_556 .
C30 K1 C40 C45 -2.0(3) 11_556 .
N2 K1 C40 C45 136.7(2) . .
C30 K1 C40 C45 39.8(6) . .
N1 K1 C40 C45 -85.7(3) 11_556 .
C45 K1 C40 C45 9.3(5) 11_556 .
C35 K1 C40 C45 -2.0(3) 11_556 .
C31 K1 C40 C45 28.1(3) 11_556 .
C41 K1 C40 C45 36.4(5) 11_556 .
C35 K1 C40 C45 22.0(3) . .
C40 K1 C40 Mg1 -117.86(17) 11_556 .
C30 K1 C40 Mg1 -123.94(14) 11_556 .
N2 K1 C40 Mg1 14.79(13) . .
C30 K1 C40 Mg1 -82.1(6) . .
N1 K1 C40 Mg1 152.42(12) 11_556 .
C45 K1 C40 Mg1 -112.6(4) 11_556 .
C35 K1 C40 Mg1 -123.9(2) 11_556 .
C31 K1 C40 Mg1 -93.8(3) 11_556 .
C45 K1 C40 Mg1 -121.9(3) . .
C41 K1 C40 Mg1 -85.5(5) 11_556 .
C35 K1 C40 Mg1 -99.9(3) . .
C40 K1 C40 K1 -51.4(4) 11_556 12_556
C30 K1 C40 K1 -57.5(5) 11_556 12_556
N2 K1 C40 K1 81.2(5) . 12_556
C30 K1 C40 K1 -15.7(3) . 12_556
N1 K1 C40 K1 -141.2(4) 11_556 12_556
C45 K1 C40 K1 -46.2(5) 11_556 12_556
C35 K1 C40 K1 -57.5(5) 11_556 12_556
C31 K1 C40 K1 -27.3(6) 11_556 12_556
C45 K1 C40 K1 -55.5(6) . 12_556
C41 K1 C40 K1 -19.1(6) 11_556 12_556
C35 K1 C40 K1 -33.5(4) . 12_556
C45 C40 C41 C42 0.0 . .
Mg1 C40 C41 C42 175.3(6) . .
K1 C40 C41 C42 83.7(3) 12_556 .
K1 C40 C41 C42 -94.6(3) . .
C45 C40 C41 K1 -83.7(3) . 12_556
Mg1 C40 C41 K1 91.5(4) . 12_556
K1 C40 C41 K1 -178.3(2) . 12_556
C40 C41 C42 C43 0.0 . .
K1 C41 C42 C43 62.2(3) 12_556 .
C41 C42 C43 C44 0.0 . .
C41 C42 C43 C46 -178.9(9) . .
C42 C43 C44 C45 0.0 . .
C46 C43 C44 C45 178.8(11) . .
C42 C43 C44 C49 -176.5(10) . .
C46 C43 C44 C49 2.2(12) . .
C43 C44 C45 C40 0.0 . .
C49 C44 C45 C40 176.0(12) . .
C43 C44 C45 K1 -75.0(3) . 12_556
C49 C44 C45 K1 101.0(10) . 12_556
C43 C44 C45 K1 80.9(3) . .
C49 C44 C45 K1 -103.1(10) . .
C41 C40 C45 C44 0.0 . .
Mg1 C40 C45 C44 -175.2(6) . .
K1 C40 C45 C44 -91.1(3) 12_556 .
K1 C40 C45 C44 107.2(3) . .
C41 C40 C45 K1 91.1(3) . 12_556
Mg1 C40 C45 K1 -84.1(4) . 12_556
K1 C40 C45 K1 -161.72(19) . 12_556
C41 C40 C45 K1 -107.2(3) . .
Mg1 C40 C45 K1 77.6(4) . .
K1 C40 C45 K1 161.72(19) 12_556 .
C40 K1 C45 C44 68.0(2) 11_556 .
C30 K1 C45 C44 63.2(2) 11_556 .
N2 K1 C45 C44 -155.0(2) . .
C30 K1 C45 C44 -135.8(4) . .
N1 K1 C45 C44 -8.2(3) 11_556 .
C45 K1 C45 C44 73.7(6) 11_556 .
C40 K1 C45 C44 -115.13(14) . .
C35 K1 C45 C44 62.8(3) 11_556 .
C31 K1 C45 C44 86.4(3) 11_556 .
C41 K1 C45 C44 88.9(5) 11_556 .
C35 K1 C45 C44 126.5(7) . .
C40 K1 C45 C40 -176.91(19) 11_556 .
C30 K1 C45 C40 178.3(2) 11_556 .
N2 K1 C45 C40 -39.9(2) . .
C30 K1 C45 C40 -20.7(4) . .
N1 K1 C45 C40 106.9(2) 11_556 .
C45 K1 C45 C40 -171.2(5) 11_556 .
C35 K1 C45 C40 178.0(3) 11_556 .
C31 K1 C45 C40 -158.5(3) 11_556 .
C41 K1 C45 C40 -156.0(4) 11_556 .
C35 K1 C45 C40 -118.4(7) . .
C40 K1 C45 K1 -149.9(3) 11_556 12_556
C30 K1 C45 K1 -154.7(3) 11_556 12_556
N2 K1 C45 K1 -12.9(3) . 12_556
C30 K1 C45 K1 6.38(19) . 12_556
N1 K1 C45 K1 134.0(3) 11_556 12_556
C45 K1 C45 K1 -144.1(6) 11_556 12_556
C40 K1 C45 K1 27.0(3) . 12_556
C35 K1 C45 K1 -155.0(3) 11_556 12_556
C31 K1 C45 K1 -131.5(3) 11_556 12_556
C41 K1 C45 K1 -129.0(5) 11_556 12_556
C35 K1 C45 K1 -91.4(7) . 12_556
C49 C48 C47 C46 -5(3) . .
C47 C48 C49 C44 2(3) . .
C45 C44 C49 C48 -176.9(13) . .
C43 C44 C49 C48 -0.6(19) . .
C48 C47 C46 C43 6(3) . .
C42 C43 C46 C47 173.5(13) . .
C44 C43 C46 C47 -5.3(19) . .
