#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513615.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_1513615
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_sum            'C22 H45 K Mg N2'
_chemical_formula_weight         401.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.997(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   12.8807(5)
_cell_length_b                   26.5173(9)
_cell_length_c                   16.1073(6)
_cell_measurement_reflns_used    7810
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55.6698
_cell_measurement_theta_min      3.3025
_cell_volume                     5288.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0499
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20246
_diffrn_reflns_theta_full        55.74
_diffrn_reflns_theta_max         55.74
_diffrn_reflns_theta_min         6.36
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84562
_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            colourless
_exptl_crystal_density_diffrn    0.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.151(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.805
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11462
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                7019
_reflns_number_total             11462
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3sc52816b.txt
_cod_data_source_block           jkben9
_cod_original_cell_volume        5288.6(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               1513615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg -0.08335(12) 0.49986(6) 0.55379(9) 0.0517(4) Uani 1 1 d .
Mg2 Mg 0.35182(12) 0.60711(6) 0.84969(9) 0.0497(4) Uani 1 1 d .
Mg3 Mg 0.68694(12) 0.40320(6) 0.86026(9) 0.0506(4) Uani 1 1 d .
K1 K 0.13177(8) 0.58841(4) 0.65440(6) 0.0569(3) Uani 1 1 d .
K2 K 0.55752(8) 0.51122(4) 0.92951(6) 0.0581(3) Uani 1 1 d .
K3 K 0.80626(9) 0.41104(4) 0.67934(6) 0.0602(3) Uani 1 1 d .
N11 N -0.0452(3) 0.56233(15) 0.4951(2) 0.0582(11) Uani 1 1 d .
N21 N 0.2567(3) 0.66397(14) 0.7747(2) 0.0503(10) Uani 1 1 d .
N31 N 0.4538(3) 0.60400(15) 0.9719(2) 0.0550(11) Uani 1 1 d .
N41 N 0.6559(3) 0.41179(14) 0.9807(2) 0.0496(10) Uani 1 1 d .
N51 N 0.7252(3) 0.34299(15) 0.7953(3) 0.0621(12) Uani 1 1 d .
N61 N 0.8315(3) 0.43498(15) 0.5067(2) 0.0515(11) Uani 1 1 d .
C1A C -0.0372(4) 0.50284(18) 0.6933(2) 0.0557(13) Uani 1 1 d .
H1AA H -0.0088 0.5373 0.7087 0.067 Uiso 1 1 calc R
H1AB H -0.1055 0.5007 0.7101 0.067 Uiso 1 1 calc R
C1B C 0.0422(4) 0.46715(18) 0.7550(3) 0.0542(14) Uani 1 1 d .
H1BA H 0.0135 0.4324 0.7448 0.065 Uiso 1 1 calc R
H1BB H 0.1117 0.4679 0.7399 0.065 Uiso 1 1 calc R
C1C C 0.0647(4) 0.47872(19) 0.8514(3) 0.0673(16) Uani 1 1 d .
H1CA H 0.0912 0.5138 0.8618 0.081 Uiso 1 1 calc R
H1CB H -0.0040 0.4765 0.8675 0.081 Uiso 1 1 calc R
C1D C 0.1470(4) 0.4436(2) 0.9102(3) 0.0848(19) Uani 1 1 d .
H1DA H 0.1631 0.4557 0.9699 0.127 Uiso 1 1 calc R
H1DB H 0.2134 0.4432 0.8918 0.127 Uiso 1 1 calc R
H1DC H 0.1171 0.4094 0.9066 0.127 Uiso 1 1 calc R
C2A C 0.3273(4) 0.53463(16) 0.7848(3) 0.0534(14) Uani 1 1 d .
H2AA H 0.3646 0.5096 0.8285 0.064 Uiso 1 1 calc R
H2AB H 0.2491 0.5274 0.7725 0.064 Uiso 1 1 calc R
C2B C 0.3581(4) 0.52112(18) 0.7016(3) 0.0579(14) Uani 1 1 d .
H2BA H 0.3191 0.5443 0.6553 0.069 Uiso 1 1 calc R
H2BB H 0.4363 0.5276 0.7117 0.069 Uiso 1 1 calc R
C2C C 0.3352(4) 0.46783(17) 0.6692(3) 0.0655(16) Uani 1 1 d .
H2CA H 0.2565 0.4620 0.6562 0.079 Uiso 1 1 calc R
H2CB H 0.3710 0.4446 0.7165 0.079 Uiso 1 1 calc R
C2D C 0.3706(4) 0.45368(19) 0.5898(3) 0.0754(17) Uani 1 1 d .
H2DA H 0.3533 0.4182 0.5755 0.113 Uiso 1 1 calc R
H2DB H 0.4487 0.4588 0.6016 0.113 Uiso 1 1 calc R
H2DC H 0.3327 0.4749 0.5411 0.113 Uiso 1 1 calc R
C3A C 0.6621(4) 0.47277(16) 0.7862(3) 0.0550(14) Uani 1 1 d .
H3AA H 0.6650 0.4631 0.7276 0.066 Uiso 1 1 calc R
H3AB H 0.5863 0.4826 0.7806 0.066 Uiso 1 1 calc R
C3B C 0.7269(4) 0.52125(17) 0.8071(3) 0.0535(14) Uani 1 1 d .
H3BA H 0.8035 0.5131 0.8123 0.064 Uiso 1 1 calc R
H3BB H 0.7229 0.5331 0.8644 0.064 Uiso 1 1 calc R
C3C C 0.6937(4) 0.56504(19) 0.7432(3) 0.0713(16) Uani 1 1 d .
H3CA H 0.6940 0.5528 0.6851 0.086 Uiso 1 1 calc R
H3CB H 0.6185 0.5746 0.7404 0.086 Uiso 1 1 calc R
C3D C 0.7618(4) 0.6108(2) 0.7628(3) 0.0774(17) Uani 1 1 d .
H3DA H 0.7412 0.6342 0.7140 0.116 Uiso 1 1 calc R
H3DB H 0.8379 0.6014 0.7730 0.116 Uiso 1 1 calc R
H3DC H 0.7516 0.6272 0.8146 0.116 Uiso 1 1 calc R
C12 C -0.1140(4) 0.6086(2) 0.4828(3) 0.0605(14) Uani 1 1 d .
C13 C -0.0489(4) 0.6554(2) 0.4788(3) 0.0613(15) Uani 1 1 d .
H13A H -0.0985 0.6847 0.4656 0.074 Uiso 1 1 calc R
H13B H 0.0022 0.6612 0.5364 0.074 Uiso 1 1 calc R
C14 C 0.0132(4) 0.6530(2) 0.4134(3) 0.0738(17) Uani 1 1 d .
H14A H 0.0569 0.6841 0.4167 0.089 Uiso 1 1 calc R
H14B H -0.0376 0.6511 0.3548 0.089 Uiso 1 1 calc R
C15 C 0.0884(4) 0.6064(2) 0.4290(3) 0.0771(17) Uani 1 1 d .
H15A H 0.1455 0.6103 0.4841 0.093 Uiso 1 1 calc R
H15B H 0.1235 0.6033 0.3817 0.093 Uiso 1 1 calc R
C16 C 0.0203(4) 0.5586(2) 0.4324(3) 0.0611(15) Uani 1 1 d .
C22 C 0.3033(4) 0.69452(19) 0.7183(3) 0.0572(15) Uani 1 1 d .
C23 C 0.2153(4) 0.71725(19) 0.6456(3) 0.0680(16) Uani 1 1 d .
H23A H 0.1837 0.6903 0.6037 0.082 Uiso 1 1 calc R
H23B H 0.2482 0.7425 0.6153 0.082 Uiso 1 1 calc R
C24 C 0.1243(4) 0.7427(2) 0.6745(4) 0.0722(16) Uani 1 1 d .
H24A H 0.1518 0.7739 0.7067 0.087 Uiso 1 1 calc R
H24B H 0.0651 0.7520 0.6232 0.087 Uiso 1 1 calc R
C25 C 0.0824(4) 0.7086(2) 0.7300(3) 0.0709(16) Uani 1 1 d .
H25A H 0.0426 0.6807 0.6941 0.085 Uiso 1 1 calc R
H25B H 0.0305 0.7274 0.7535 0.085 Uiso 1 1 calc R
C26 C 0.1715(4) 0.68581(17) 0.8064(3) 0.0457(13) Uani 1 1 d .
C32 C 0.5509(5) 0.63809(19) 0.9981(3) 0.0625(15) Uani 1 1 d .
C33 C 0.6403(4) 0.61561(19) 1.0698(3) 0.0635(15) Uani 1 1 d .
H33A H 0.6993 0.6405 1.0888 0.076 Uiso 1 1 calc R
H33B H 0.6698 0.5855 1.0478 0.076 Uiso 1 1 calc R
C34 C 0.5987(4) 0.6004(2) 1.1474(3) 0.0754(17) Uani 1 1 d .
H34A H 0.6559 0.5816 1.1899 0.090 Uiso 1 1 calc R
H34B H 0.5816 0.6311 1.1760 0.090 Uiso 1 1 calc R
C35 C 0.4976(4) 0.56741(19) 1.1182(3) 0.0632(15) Uani 1 1 d .
H35A H 0.5189 0.5340 1.1007 0.076 Uiso 1 1 calc R
H35B H 0.4677 0.5621 1.1679 0.076 Uiso 1 1 calc R
C36 C 0.4104(4) 0.58892(19) 1.0445(3) 0.0527(13) Uani 1 1 d .
C42 C 0.5614(4) 0.38447(18) 0.9926(3) 0.0490(13) Uani 1 1 d .
C43 C 0.6006(5) 0.4211(2) 1.1416(3) 0.0808(18) Uani 1 1 d .
H43A H 0.6237 0.3890 1.1725 0.097 Uiso 1 1 calc R
H43B H 0.5687 0.4426 1.1785 0.097 Uiso 1 1 calc R
C44 C 0.5178(4) 0.4108(2) 1.0579(3) 0.0731(16) Uani 1 1 d .
H44A H 0.4596 0.3900 1.0695 0.088 Uiso 1 1 calc R
H44B H 0.4854 0.4432 1.0332 0.088 Uiso 1 1 calc R
C45 C 0.6996(5) 0.4481(2) 1.1249(3) 0.0717(16) Uani 1 1 d .
H45A H 0.6796 0.4833 1.1074 0.086 Uiso 1 1 calc R
H45B H 0.7584 0.4490 1.1795 0.086 Uiso 1 1 calc R
C46 C 0.7411(4) 0.42351(19) 1.0571(3) 0.0632(15) Uani 1 1 d .
C52 C 0.8276(4) 0.3121(2) 0.8337(3) 0.0657(16) Uani 1 1 d .
C53 C 0.8708(4) 0.2880(2) 0.7654(4) 0.0699(16) Uani 1 1 d .
H53A H 0.9322 0.2657 0.7931 0.084 Uiso 1 1 calc R
H53B H 0.8973 0.3144 0.7330 0.084 Uiso 1 1 calc R
C54 C 0.7809(5) 0.2567(2) 0.7021(4) 0.089(2) Uani 1 1 d .
H54A H 0.8081 0.2440 0.6542 0.106 Uiso 1 1 calc R
H54B H 0.7623 0.2272 0.7329 0.106 Uiso 1 1 calc R
C55 C 0.6818(4) 0.28801(19) 0.6661(3) 0.0636(15) Uani 1 1 d .
H55A H 0.6979 0.3138 0.6269 0.076 Uiso 1 1 calc R
H55B H 0.6237 0.2661 0.6315 0.076 Uiso 1 1 calc R
C56 C 0.6424(4) 0.3137(2) 0.7334(3) 0.0616(15) Uani 1 1 d .
C62 C 0.7147(4) 0.44109(19) 0.4603(3) 0.0558(14) Uani 1 1 d .
C63 C 0.6518(4) 0.3921(2) 0.4631(3) 0.0736(17) Uani 1 1 d .
H63A H 0.6460 0.3868 0.5225 0.088 Uiso 1 1 calc R
H63B H 0.5777 0.3955 0.4243 0.088 Uiso 1 1 calc R
C64 C 0.7051(5) 0.3470(2) 0.4362(4) 0.090(2) Uani 1 1 d .
H64A H 0.7014 0.3499 0.3742 0.108 Uiso 1 1 calc R
H64B H 0.6655 0.3161 0.4439 0.108 Uiso 1 1 calc R
C65 C 0.8251(5) 0.3421(2) 0.4896(3) 0.0784(18) Uani 1 1 d .
H65A H 0.8287 0.3344 0.5505 0.094 Uiso 1 1 calc R
H65B H 0.8593 0.3138 0.4667 0.094 Uiso 1 1 calc R
C66 C 0.8868(4) 0.39095(19) 0.4854(3) 0.0578(14) Uani 1 1 d .
C121 C -0.1548(4) 0.6112(2) 0.5631(3) 0.0701(15) Uani 1 1 d .
H12A H -0.0938 0.6170 0.6141 0.105 Uiso 1 1 calc R
H12B H -0.1903 0.5794 0.5698 0.105 Uiso 1 1 calc R
H12C H -0.2065 0.6390 0.5570 0.105 Uiso 1 1 calc R
C122 C -0.2107(4) 0.6063(2) 0.4049(3) 0.0681(15) Uani 1 1 d .
H12D H -0.1891 0.6159 0.3533 0.102 Uiso 1 1 calc R
H12E H -0.2662 0.6297 0.4128 0.102 Uiso 1 1 calc R
H12F H -0.2397 0.5720 0.3980 0.102 Uiso 1 1 calc R
C161 C 0.1067(4) 0.5152(2) 0.4680(3) 0.0783(17) Uani 1 1 d .
H16A H 0.1520 0.5246 0.5255 0.117 Uiso 1 1 calc R
H16B H 0.1520 0.5109 0.4287 0.117 Uiso 1 1 calc R
H16C H 0.0690 0.4836 0.4719 0.117 Uiso 1 1 calc R
C162 C -0.0448(4) 0.5414(2) 0.3389(3) 0.0870(19) Uani 1 1 d .
H16D H 0.0053 0.5278 0.3085 0.130 Uiso 1 1 calc R
H16E H -0.0834 0.5703 0.3069 0.130 Uiso 1 1 calc R
H16F H -0.0969 0.5152 0.3431 0.130 Uiso 1 1 calc R
C221 C 0.3789(4) 0.74002(17) 0.7662(3) 0.0682(15) Uani 1 1 d .
H22A H 0.4297 0.7492 0.7333 0.102 Uiso 1 1 calc R
H22B H 0.4192 0.7293 0.8244 0.102 Uiso 1 1 calc R
H22C H 0.3339 0.7692 0.7702 0.102 Uiso 1 1 calc R
C222 C 0.3761(4) 0.66248(19) 0.6817(3) 0.0600(14) Uani 1 1 d .
H22D H 0.3908 0.6798 0.6324 0.090 Uiso 1 1 calc R
H22E H 0.3409 0.6301 0.6626 0.090 Uiso 1 1 calc R
H22F H 0.4442 0.6566 0.7261 0.090 Uiso 1 1 calc R
C261 C 0.2068(4) 0.72720(19) 0.8770(3) 0.0742(16) Uani 1 1 d .
H26A H 0.2761 0.7177 0.9173 0.111 Uiso 1 1 calc R
H26B H 0.1520 0.7305 0.9085 0.111 Uiso 1 1 calc R
H26C H 0.2147 0.7595 0.8496 0.111 Uiso 1 1 calc R
C262 C 0.1212(4) 0.64415(18) 0.8465(3) 0.0578(14) Uani 1 1 d .
H26D H 0.1752 0.6305 0.8969 0.087 Uiso 1 1 calc R
H26E H 0.0958 0.6172 0.8041 0.087 Uiso 1 1 calc R
H26F H 0.0601 0.6577 0.8647 0.087 Uiso 1 1 calc R
C321 C 0.5973(4) 0.64059(19) 0.9170(3) 0.0699(16) Uani 1 1 d .
H32A H 0.6133 0.6064 0.9010 0.105 Uiso 1 1 calc R
H32B H 0.6637 0.6607 0.9312 0.105 Uiso 1 1 calc R
H32C H 0.5438 0.6562 0.8685 0.105 Uiso 1 1 calc R
C322 C 0.5317(4) 0.69292(19) 1.0214(4) 0.0829(18) Uani 1 1 d .
H32D H 0.5178 0.6938 1.0782 0.124 Uiso 1 1 calc R
H32E H 0.4692 0.7067 0.9779 0.124 Uiso 1 1 calc R
H32F H 0.5958 0.7132 1.0229 0.124 Uiso 1 1 calc R
C361 C 0.3280(4) 0.54626(18) 1.0097(3) 0.0597(14) Uani 1 1 d .
H36A H 0.3635 0.5188 0.9873 0.090 Uiso 1 1 calc R
H36B H 0.2681 0.5595 0.9631 0.090 Uiso 1 1 calc R
H36C H 0.3000 0.5335 1.0564 0.090 Uiso 1 1 calc R
C362 C 0.3530(4) 0.6307(2) 1.0806(3) 0.0748(17) Uani 1 1 d .
H36D H 0.3093 0.6510 1.0328 0.112 Uiso 1 1 calc R
H36E H 0.4069 0.6522 1.1195 0.112 Uiso 1 1 calc R
H36F H 0.3062 0.6155 1.1125 0.112 Uiso 1 1 calc R
C421 C 0.4722(4) 0.38677(18) 0.9066(3) 0.0619(14) Uani 1 1 d .
H42A H 0.4926 0.3656 0.8637 0.093 Uiso 1 1 calc R
H42B H 0.4630 0.4217 0.8860 0.093 Uiso 1 1 calc R
H42C H 0.4043 0.3744 0.9153 0.093 Uiso 1 1 calc R
C422 C 0.5786(5) 0.32872(18) 1.0168(3) 0.0793(18) Uani 1 1 d .
H42D H 0.6308 0.3142 0.9893 0.119 Uiso 1 1 calc R
H42E H 0.5097 0.3107 0.9969 0.119 Uiso 1 1 calc R
H42F H 0.6062 0.3255 1.0796 0.119 Uiso 1 1 calc R
C461 C 0.8198(4) 0.4590(2) 1.0317(3) 0.0720(17) Uani 1 1 d .
H46A H 0.7796 0.4863 0.9957 0.108 Uiso 1 1 calc R
H46B H 0.8612 0.4403 0.9990 0.108 Uiso 1 1 calc R
H46C H 0.8693 0.4733 1.0838 0.108 Uiso 1 1 calc R
C462 C 0.8128(4) 0.37671(18) 1.1018(3) 0.0753(17) Uani 1 1 d .
H46D H 0.7736 0.3574 1.1355 0.113 Uiso 1 1 calc R
H46E H 0.8810 0.3890 1.1402 0.113 Uiso 1 1 calc R
H46F H 0.8278 0.3550 1.0573 0.113 Uiso 1 1 calc R
C521 C 0.8169(4) 0.2745(2) 0.9065(3) 0.0783(17) Uani 1 1 d .
H52A H 0.8889 0.2663 0.9437 0.117 Uiso 1 1 calc R
H52B H 0.7811 0.2435 0.8801 0.117 Uiso 1 1 calc R
H52C H 0.7740 0.2903 0.9411 0.117 Uiso 1 1 calc R
C522 C 0.9131(4) 0.35301(19) 0.8823(3) 0.0679(16) Uani 1 1 d .
H52D H 0.9842 0.3371 0.9038 0.102 Uiso 1 1 calc R
H52E H 0.8906 0.3669 0.9310 0.102 Uiso 1 1 calc R
H52F H 0.9173 0.3802 0.8422 0.102 Uiso 1 1 calc R
C561 C 0.5825(4) 0.27383(19) 0.7740(3) 0.0655(15) Uani 1 1 d .
H56A H 0.5617 0.2890 0.8226 0.098 Uiso 1 1 calc R
H56B H 0.6304 0.2451 0.7947 0.098 Uiso 1 1 calc R
H56C H 0.5177 0.2623 0.7304 0.098 Uiso 1 1 calc R
C562 C 0.5560(4) 0.35244(19) 0.6877(3) 0.0658(15) Uani 1 1 d .
H56D H 0.5876 0.3762 0.6548 0.099 Uiso 1 1 calc R
H56E H 0.5304 0.3709 0.7309 0.099 Uiso 1 1 calc R
H56F H 0.4953 0.3348 0.6483 0.099 Uiso 1 1 calc R
C621 C 0.6662(4) 0.48196(19) 0.5045(3) 0.0673(16) Uani 1 1 d .
H62A H 0.6735 0.4723 0.5645 0.101 Uiso 1 1 calc R
H62B H 0.5895 0.4861 0.4740 0.101 Uiso 1 1 calc R
H62C H 0.7042 0.5139 0.5032 0.101 Uiso 1 1 calc R
C622 C 0.6944(4) 0.4570(2) 0.3645(3) 0.0792(18) Uani 1 1 d .
H62G H 0.7144 0.4292 0.3318 0.119 Uiso 1 1 calc R
H62H H 0.7383 0.4867 0.3611 0.119 Uiso 1 1 calc R
H62I H 0.6178 0.4651 0.3401 0.119 Uiso 1 1 calc R
C661 C 0.9940(4) 0.38744(19) 0.5529(3) 0.0732(16) Uani 1 1 d .
H62D H 0.9827 0.3896 0.6105 0.110 Uiso 1 1 calc R
H62E H 1.0406 0.4152 0.5451 0.110 Uiso 1 1 calc R
H62F H 1.0285 0.3552 0.5469 0.110 Uiso 1 1 calc R
C662 C 0.9082(4) 0.3929(2) 0.3952(3) 0.0719(16) Uani 1 1 d .
H66A H 0.9387 0.4259 0.3872 0.108 Uiso 1 1 calc R
H66B H 0.8402 0.3879 0.3502 0.108 Uiso 1 1 calc R
H66C H 0.9594 0.3663 0.3912 0.108 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
N11 Mg1 N61 132.76(16) . 1_455
N11 Mg1 C1A 114.90(18) . .
N61 Mg1 C1A 112.17(17) 1_455 .
N11 Mg1 K3 165.24(13) . 1_455
N61 Mg1 K3 54.29(10) 1_455 1_455
C1A Mg1 K3 58.91(13) . 1_455
N11 Mg1 K1 55.36(11) . .
N61 Mg1 K1 163.33(13) 1_455 .
C1A Mg1 K1 63.75(13) . .
K3 Mg1 K1 122.30(4) 1_455 .
N31 Mg2 N21 134.44(17) . .
N31 Mg2 C2A 113.45(18) . .
N21 Mg2 C2A 111.97(17) . .
N31 Mg2 K1 165.14(13) . .
N21 Mg2 K1 53.80(10) . .
C2A Mg2 K1 59.18(13) . .
N31 Mg2 K2 54.57(11) . .
N21 Mg2 K2 162.94(13) . .
C2A Mg2 K2 63.03(13) . .
K1 Mg2 K2 121.82(5) . .
N51 Mg3 N41 133.88(17) . .
N51 Mg3 C3A 113.74(17) . .
N41 Mg3 C3A 112.23(17) . .
N51 Mg3 K2 165.37(13) . .
N41 Mg3 K2 53.94(11) . .
C3A Mg3 K2 59.27(13) . .
N51 Mg3 K3 54.70(12) . .
N41 Mg3 K3 163.69(12) . .
C3A Mg3 K3 62.94(14) . .
K2 Mg3 K3 121.88(5) . .
N21 K1 N11 150.25(11) . .
N21 K1 C2A 71.13(11) . .
N11 K1 C2A 138.22(12) . .
N21 K1 C1A 127.55(11) . .
N11 K1 C1A 67.75(10) . .
C2A K1 C1A 90.58(11) . .
N21 K1 C2B 85.92(11) . .
N11 K1 C2B 118.88(12) . .
C2A K1 C2B 27.38(10) . .
C1A K1 C2B 99.74(12) . .
N21 K1 C26 24.13(10) . .
N11 K1 C26 134.23(11) . .
C2A K1 C26 86.09(11) . .
C1A K1 C26 110.46(12) . .
C2B K1 C26 106.65(11) . .
N21 K1 C25 43.55(11) . .
N11 K1 C25 109.62(11) . .
C2A K1 C25 111.50(11) . .
C1A K1 C25 111.23(13) . .
C2B K1 C25 129.47(12) . .
C26 K1 C25 25.55(10) . .
N21 K1 Mg2 35.25(7) . .
N11 K1 Mg2 174.50(9) . .
C2A K1 Mg2 36.36(8) . .
C1A K1 Mg2 108.95(7) . .
C2B K1 Mg2 56.66(8) . .
C26 K1 Mg2 50.66(8) . .
C25 K1 Mg2 75.55(9) . .
N21 K1 Mg1 160.24(9) . .
N11 K1 Mg1 33.82(8) . .
C2A K1 Mg1 112.03(9) . .
C1A K1 Mg1 35.71(7) . .
C2B K1 Mg1 105.47(9) . .
C26 K1 Mg1 137.04(9) . .
C25 K1 Mg1 123.13(9) . .
Mg2 K1 Mg1 141.76(4) . .
N41 K2 N31 149.85(10) . .
N41 K2 C3A 71.13(10) . .
N31 K2 C3A 138.46(11) . .
N41 K2 C2A 127.06(11) . .
N31 K2 C2A 68.36(10) . .
C3A K2 C2A 91.47(12) . .
N41 K2 C3B 86.30(11) . .
N31 K2 C3B 118.69(12) . .
C3A K2 C3B 26.94(10) . .
C2A K2 C3B 100.08(11) . .
N41 K2 C44 43.42(11) . .
N31 K2 C44 110.30(12) . .
C3A K2 C44 110.45(11) . .
C2A K2 C44 108.26(12) . .
C3B K2 C44 129.64(12) . .
N41 K2 C42 24.47(10) . .
N31 K2 C42 134.35(12) . .
C3A K2 C42 85.82(11) . .
C2A K2 C42 108.94(11) . .
C3B K2 C42 106.78(11) . .
C44 K2 C42 24.66(10) . .
N41 K2 Mg3 35.19(7) . .
N31 K2 Mg3 174.88(9) . .
C3A K2 Mg3 36.42(8) . .
C2A K2 Mg3 109.33(8) . .
C3B K2 Mg3 56.73(8) . .
C44 K2 Mg3 74.69(9) . .
C42 K2 Mg3 50.48(8) . .
N41 K2 Mg2 160.01(9) . .
N31 K2 Mg2 34.15(7) . .
C3A K2 Mg2 112.60(9) . .
C2A K2 Mg2 36.03(8) . .
C3B K2 Mg2 105.47(8) . .
C44 K2 Mg2 122.01(10) . .
C42 K2 Mg2 136.24(9) . .
Mg3 K2 Mg2 142.30(4) . .
N61 K3 N51 150.05(11) . .
N61 K3 C1A 70.41(10) . 1_655
N51 K3 C1A 139.03(11) . 1_655
N61 K3 C3A 127.50(11) . .
N51 K3 C3A 68.20(10) . .
C1A K3 C3A 91.20(12) 1_655 .
N61 K3 C1B 85.52(11) . 1_655
N51 K3 C1B 119.13(11) . 1_655
C1A K3 C1B 27.54(11) 1_655 1_655
C3A K3 C1B 100.21(12) . 1_655
N61 K3 C62 25.07(10) . .
N51 K3 C62 133.74(12) . .
C1A K3 C62 85.79(11) 1_655 .
C3A K3 C62 109.43(12) . .
C1B K3 C62 106.90(11) 1_655 .
N61 K3 C63 44.15(11) . .
N51 K3 C63 109.34(12) . .
C1A K3 C63 110.95(12) 1_655 .
C3A K3 C63 109.87(13) . .
C1B K3 C63 129.67(12) 1_655 .
C62 K3 C63 25.28(10) . .
N61 K3 Mg1 34.63(8) . 1_655
N51 K3 Mg1 175.27(9) . 1_655
C1A K3 Mg1 36.26(7) 1_655 1_655
C3A K3 Mg1 109.37(8) . 1_655
C1B K3 Mg1 56.80(8) 1_655 1_655
C62 K3 Mg1 50.61(8) . 1_655
C63 K3 Mg1 75.22(10) . 1_655
N61 K3 Mg3 160.28(9) . .
N51 K3 Mg3 33.95(8) . .
C1A K3 Mg3 113.02(8) 1_655 .
C3A K3 Mg3 35.94(7) . .
C1B K3 Mg3 106.13(8) 1_655 .
C62 K3 Mg3 136.02(10) . .
C63 K3 Mg3 122.04(10) . .
Mg1 K3 Mg3 142.58(5) 1_655 .
C16 N11 C12 113.0(4) . .
C16 N11 Mg1 121.1(3) . .
C12 N11 Mg1 121.3(3) . .
C16 N11 K1 99.0(3) . .
C12 N11 K1 101.9(3) . .
Mg1 N11 K1 90.82(13) . .
C26 N21 C22 118.4(4) . .
C26 N21 Mg2 117.5(3) . .
C22 N21 Mg2 118.6(3) . .
C26 N21 K1 100.0(2) . .
C22 N21 K1 102.3(3) . .
Mg2 N21 K1 90.94(13) . .
C36 N31 C32 113.9(4) . .
C36 N31 Mg2 119.3(3) . .
C32 N31 Mg2 120.6(3) . .
C36 N31 K2 104.4(3) . .
C32 N31 K2 99.8(3) . .
Mg2 N31 K2 91.29(14) . .
C46 N41 C42 117.2(4) . .
C46 N41 Mg3 121.3(3) . .
C42 N41 Mg3 116.2(3) . .
C46 N41 K2 102.4(3) . .
C42 N41 K2 99.7(2) . .
Mg3 N41 K2 90.88(12) . .
C56 N51 C52 112.0(4) . .
C56 N51 Mg3 122.0(3) . .
C52 N51 Mg3 120.9(3) . .
C56 N51 K3 102.1(3) . .
C52 N51 K3 99.5(3) . .
Mg3 N51 K3 91.35(14) . .
C66 N61 C62 117.3(4) . .
C66 N61 Mg1 120.6(3) . 1_655
C62 N61 Mg1 116.9(3) . 1_655
C66 N61 K3 103.7(3) . .
C62 N61 K3 97.9(3) . .
Mg1 N61 K3 91.07(12) 1_655 .
C1B C1A Mg1 126.3(3) . .
C1B C1A K3 82.4(3) . 1_455
Mg1 C1A K3 84.83(14) . 1_455
C1B C1A K1 100.9(3) . .
Mg1 C1A K1 80.54(14) . .
K3 C1A K1 163.90(14) 1_455 .
C1B C1A H1AA 105.7 . .
Mg1 C1A H1AA 105.7 . .
K3 C1A H1AA 157.3 1_455 .
K1 C1A H1AA 36.9 . .
C1B C1A H1AB 105.7 . .
Mg1 C1A H1AB 105.7 . .
K3 C1A H1AB 51.2 1_455 .
K1 C1A H1AB 140.1 . .
H1AA C1A H1AB 106.2 . .
C1C C1B C1A 116.0(4) . .
C1C C1B K3 111.3(3) . 1_455
C1A C1B K3 70.0(2) . 1_455
C1C C1B H1BA 108.3 . .
C1A C1B H1BA 108.3 . .
K3 C1B H1BA 41.9 1_455 .
C1C C1B H1BB 108.3 . .
C1A C1B H1BB 108.3 . .
K3 C1B H1BB 136.1 1_455 .
H1BA C1B H1BB 107.4 . .
C1D C1C C1B 114.3(4) . .
C1D C1C H1CA 108.7 . .
C1B C1C H1CA 108.7 . .
C1D C1C H1CB 108.7 . .
C1B C1C H1CB 108.7 . .
H1CA C1C H1CB 107.6 . .
C1C C1D H1DA 109.5 . .
C1C C1D H1DB 109.5 . .
H1DA C1D H1DB 109.5 . .
C1C C1D H1DC 109.5 . .
H1DA C1D H1DC 109.5 . .
H1DB C1D H1DC 109.5 . .
C2B C2A Mg2 126.0(3) . .
C2B C2A K1 82.9(3) . .
Mg2 C2A K1 84.45(14) . .
C2B C2A K2 100.1(3) . .
Mg2 C2A K2 80.93(14) . .
K1 C2A K2 163.77(15) . .
C2B C2A H2AA 105.8 . .
Mg2 C2A H2AA 105.8 . .
K1 C2A H2AA 157.2 . .
K2 C2A H2AA 37.2 . .
C2B C2A H2AB 105.8 . .
Mg2 C2A H2AB 105.8 . .
K1 C2A H2AB 51.0 . .
K2 C2A H2AB 140.7 . .
H2AA C2A H2AB 106.2 . .
C2C C2B C2A 116.6(4) . .
C2C C2B K1 110.4(3) . .
C2A C2B K1 69.8(2) . .
C2C C2B H2BA 108.2 . .
C2A C2B H2BA 108.2 . .
K1 C2B H2BA 42.5 . .
C2C C2B H2BB 108.2 . .
C2A C2B H2BB 108.2 . .
K1 C2B H2BB 137.2 . .
H2BA C2B H2BB 107.3 . .
C2B C2C C2D 116.6(4) . .
C2B C2C H2CA 108.1 . .
C2D C2C H2CA 108.1 . .
C2B C2C H2CB 108.1 . .
C2D C2C H2CB 108.1 . .
H2CA C2C H2CB 107.3 . .
C2C C2D H2DA 109.5 . .
C2C C2D H2DB 109.5 . .
H2DA C2D H2DB 109.5 . .
C2C C2D H2DC 109.5 . .
H2DA C2D H2DC 109.5 . .
H2DB C2D H2DC 109.5 . .
C3B C3A Mg3 127.5(3) . .
C3B C3A K2 83.3(3) . .
Mg3 C3A K2 84.31(14) . .
C3B C3A K3 100.4(3) . .
Mg3 C3A K3 81.12(15) . .
K2 C3A K3 164.05(15) . .
C3B C3A H3AA 105.4 . .
Mg3 C3A H3AA 105.4 . .
K2 C3A H3AA 157.1 . .
K3 C3A H3AA 36.6 . .
C3B C3A H3AB 105.4 . .
Mg3 C3A H3AB 105.4 . .
K2 C3A H3AB 51.1 . .
K3 C3A H3AB 140.0 . .
H3AA C3A H3AB 106.0 . .
C3A C3B C3C 117.2(4) . .
C3A C3B K2 69.7(3) . .
C3C C3B K2 110.6(3) . .
C3A C3B H3BA 108.0 . .
C3C C3B H3BA 108.0 . .
K2 C3B H3BA 137.1 . .
C3A C3B H3BB 108.0 . .
C3C C3B H3BB 108.0 . .
K2 C3B H3BB 42.5 . .
H3BA C3B H3BB 107.2 . .
C3D C3C C3B 116.0(4) . .
C3D C3C H3CA 108.3 . .
C3B C3C H3CA 108.3 . .
C3D C3C H3CB 108.3 . .
C3B C3C H3CB 108.3 . .
H3CA C3C H3CB 107.4 . .
C3C C3D H3DA 109.5 . .
C3C C3D H3DB 109.5 . .
H3DA C3D H3DB 109.5 . .
C3C C3D H3DC 109.5 . .
H3DA C3D H3DC 109.5 . .
H3DB C3D H3DC 109.5 . .
N11 C12 C122 113.7(4) . .
N11 C12 C13 111.4(4) . .
C122 C12 C13 109.7(4) . .
N11 C12 C121 104.8(4) . .
C122 C12 C121 108.0(4) . .
C13 C12 C121 108.8(4) . .
C14 C13 C12 114.1(5) . .
C14 C13 H13A 108.7 . .
C12 C13 H13A 108.7 . .
C14 C13 H13B 108.7 . .
C12 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
C13 C14 C15 110.7(4) . .
C13 C14 H14A 109.5 . .
C15 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C15 C14 H14B 109.5 . .
H14A C14 H14B 108.1 . .
C14 C15 C16 108.9(4) . .
C14 C15 H15A 109.9 . .
C16 C15 H15A 109.9 . .
C14 C15 H15B 109.9 . .
C16 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
N11 C16 C15 113.7(4) . .
N11 C16 C162 114.6(4) . .
C15 C16 C162 111.1(4) . .
N11 C16 C161 105.9(4) . .
C15 C16 C161 104.9(4) . .
C162 C16 C161 105.7(4) . .
N21 C22 C222 109.8(4) . .
N21 C22 C23 110.7(4) . .
C222 C22 C23 109.7(4) . .
N21 C22 C221 114.6(4) . .
C222 C22 C221 104.6(4) . .
C23 C22 C221 107.3(4) . .
C22 C23 C24 114.4(4) . .
C22 C23 H23A 108.7 . .
C24 C23 H23A 108.7 . .
C22 C23 H23B 108.7 . .
C24 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C25 C24 C23 110.7(4) . .
C25 C24 H24A 109.5 . .
C23 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 108.1 . .
C24 C25 C26 113.9(4) . .
C24 C25 K1 102.4(3) . .
C26 C25 K1 76.0(3) . .
C24 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
K1 C25 H25A 40.4 . .
C24 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
K1 C25 H25B 142.3 . .
H25A C25 H25B 107.7 . .
N21 C26 C262 108.2(4) . .
N21 C26 C25 109.9(4) . .
C262 C26 C25 108.3(4) . .
N21 C26 C261 116.2(4) . .
C262 C26 C261 106.0(4) . .
C25 C26 C261 107.9(4) . .
N21 C26 K1 55.8(2) . .
C262 C26 K1 76.3(2) . .
C25 C26 K1 78.4(3) . .
C261 C26 K1 171.7(3) . .
N31 C32 C33 112.1(4) . .
N31 C32 C322 117.3(5) . .
C33 C32 C322 109.0(4) . .
N31 C32 C321 105.6(4) . .
C33 C32 C321 105.5(4) . .
C322 C32 C321 106.6(4) . .
C32 C33 C34 111.2(4) . .
C32 C33 H33A 109.4 . .
C34 C33 H33A 109.4 . .
C32 C33 H33B 109.4 . .
C34 C33 H33B 109.4 . .
H33A C33 H33B 108.0 . .
C35 C34 C33 110.8(4) . .
C35 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C36 C35 C34 114.4(4) . .
C36 C35 H35A 108.7 . .
C34 C35 H35A 108.7 . .
C36 C35 H35B 108.7 . .
C34 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N31 C36 C35 111.3(4) . .
N31 C36 C362 115.5(4) . .
C35 C36 C362 108.0(4) . .
N31 C36 C361 106.3(4) . .
C35 C36 C361 107.3(4) . .
C362 C36 C361 108.1(4) . .
N41 C42 C44 110.2(4) . .
N41 C42 C422 116.2(4) . .
C44 C42 C422 109.2(4) . .
N41 C42 C421 107.6(4) . .
C44 C42 C421 106.5(4) . .
C422 C42 C421 106.7(4) . .
N41 C42 K2 55.8(2) . .
C44 C42 K2 77.2(3) . .
C422 C42 K2 171.7(4) . .
C421 C42 K2 75.7(2) . .
C44 C43 C45 110.1(4) . .
C44 C43 H43A 109.6 . .
C45 C43 H43A 109.6 . .
C44 C43 H43B 109.6 . .
C45 C43 H43B 109.6 . .
H43A C43 H43B 108.2 . .
C42 C44 C43 114.1(4) . .
C42 C44 K2 78.2(3) . .
C43 C44 K2 102.1(3) . .
C42 C44 H44A 108.7 . .
C43 C44 H44A 108.7 . .
K2 C44 H44A 141.2 . .
C42 C44 H44B 108.7 . .
C43 C44 H44B 108.7 . .
K2 C44 H44B 38.3 . .
H44A C44 H44B 107.6 . .
C46 C45 C43 113.9(4) . .
C46 C45 H45A 108.8 . .
C43 C45 H45A 108.8 . .
C46 C45 H45B 108.8 . .
C43 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
N41 C46 C45 112.2(4) . .
N41 C46 C461 108.2(4) . .
C45 C46 C461 109.1(4) . .
N41 C46 C462 115.4(4) . .
C45 C46 C462 106.7(4) . .
C461 C46 C462 104.9(4) . .
C53 C52 N51 112.5(4) . .
C53 C52 C521 113.7(5) . .
N51 C52 C521 113.4(4) . .
C53 C52 C522 107.7(4) . .
N51 C52 C522 103.7(4) . .
C521 C52 C522 104.8(4) . .
C52 C53 C54 110.3(4) . .
C52 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
C52 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.1 . .
C55 C54 C53 111.0(5) . .
C55 C54 H54A 109.4 . .
C53 C54 H54A 109.4 . .
C55 C54 H54B 109.4 . .
C53 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C56 C55 C54 113.5(4) . .
C56 C55 H55A 108.9 . .
C54 C55 H55A 108.9 . .
C56 C55 H55B 108.9 . .
C54 C55 H55B 108.9 . .
H55A C55 H55B 107.7 . .
N51 C56 C55 114.1(4) . .
N51 C56 C562 105.4(4) . .
C55 C56 C562 107.7(4) . .
N51 C56 C561 115.2(4) . .
C55 C56 C561 107.7(4) . .
C562 C56 C561 106.1(4) . .
N61 C62 C621 109.3(4) . .
N61 C62 C63 111.1(4) . .
C621 C62 C63 107.5(4) . .
N61 C62 C622 113.4(4) . .
C621 C62 C622 107.0(4) . .
C63 C62 C622 108.3(4) . .
N61 C62 K3 57.0(2) . .
C621 C62 K3 76.0(2) . .
C63 C62 K3 79.1(3) . .
C622 C62 K3 170.1(3) . .
C64 C63 C62 112.2(5) . .
C64 C63 K3 102.7(3) . .
C62 C63 K3 75.6(3) . .
C64 C63 H63A 109.2 . .
C62 C63 H63A 109.2 . .
K3 C63 H63A 40.6 . .
C64 C63 H63B 109.2 . .
C62 C63 H63B 109.2 . .
K3 C63 H63B 142.3 . .
H63A C63 H63B 107.9 . .
C63 C64 C65 111.8(4) . .
C63 C64 H64A 109.3 . .
C65 C64 H64A 109.3 . .
C63 C64 H64B 109.3 . .
C65 C64 H64B 109.3 . .
H64A C64 H64B 107.9 . .
C66 C65 C64 110.7(5) . .
C66 C65 H65A 109.5 . .
C64 C65 H65A 109.5 . .
C66 C65 H65B 109.5 . .
C64 C65 H65B 109.5 . .
H65A C65 H65B 108.1 . .
N61 C66 C661 106.9(4) . .
N61 C66 C65 112.0(4) . .
C661 C66 C65 107.4(4) . .
N61 C66 C662 114.7(4) . .
C661 C66 C662 108.2(4) . .
C65 C66 C662 107.3(4) . .
C12 C121 H12A 109.5 . .
C12 C121 H12B 109.5 . .
H12A C121 H12B 109.5 . .
C12 C121 H12C 109.5 . .
H12A C121 H12C 109.5 . .
H12B C121 H12C 109.5 . .
C12 C122 H12D 109.5 . .
C12 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C12 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C16 C161 H16A 109.5 . .
C16 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
C16 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
C16 C162 H16D 109.5 . .
C16 C162 H16E 109.5 . .
H16D C162 H16E 109.5 . .
C16 C162 H16F 109.5 . .
H16D C162 H16F 109.5 . .
H16E C162 H16F 109.5 . .
C22 C221 H22A 109.5 . .
C22 C221 H22B 109.5 . .
H22A C221 H22B 109.5 . .
C22 C221 H22C 109.5 . .
H22A C221 H22C 109.5 . .
H22B C221 H22C 109.5 . .
C22 C222 H22D 109.5 . .
C22 C222 H22E 109.5 . .
H22D C222 H22E 109.5 . .
C22 C222 H22F 109.5 . .
H22D C222 H22F 109.5 . .
H22E C222 H22F 109.5 . .
C26 C261 H26A 109.5 . .
C26 C261 H26B 109.5 . .
H26A C261 H26B 109.5 . .
C26 C261 H26C 109.5 . .
H26A C261 H26C 109.5 . .
H26B C261 H26C 109.5 . .
C26 C262 H26D 109.5 . .
C26 C262 H26E 109.5 . .
H26D C262 H26E 109.5 . .
C26 C262 H26F 109.5 . .
H26D C262 H26F 109.5 . .
H26E C262 H26F 109.5 . .
C32 C321 H32A 109.5 . .
C32 C321 H32B 109.5 . .
H32A C321 H32B 109.5 . .
C32 C321 H32C 109.5 . .
H32A C321 H32C 109.5 . .
H32B C321 H32C 109.5 . .
C32 C322 H32D 109.5 . .
C32 C322 H32E 109.5 . .
H32D C322 H32E 109.5 . .
C32 C322 H32F 109.5 . .
H32D C322 H32F 109.5 . .
H32E C322 H32F 109.5 . .
C36 C361 H36A 109.5 . .
C36 C361 H36B 109.5 . .
H36A C361 H36B 109.5 . .
C36 C361 H36C 109.5 . .
H36A C361 H36C 109.5 . .
H36B C361 H36C 109.5 . .
C36 C362 H36D 109.5 . .
C36 C362 H36E 109.5 . .
H36D C362 H36E 109.5 . .
C36 C362 H36F 109.5 . .
H36D C362 H36F 109.5 . .
H36E C362 H36F 109.5 . .
C42 C421 H42A 109.5 . .
C42 C421 H42B 109.5 . .
H42A C421 H42B 109.5 . .
C42 C421 H42C 109.5 . .
H42A C421 H42C 109.5 . .
H42B C421 H42C 109.5 . .
C42 C422 H42D 109.5 . .
C42 C422 H42E 109.5 . .
H42D C422 H42E 109.5 . .
C42 C422 H42F 109.5 . .
H42D C422 H42F 109.5 . .
H42E C422 H42F 109.5 . .
C46 C461 H46A 109.5 . .
C46 C461 H46B 109.5 . .
H46A C461 H46B 109.5 . .
C46 C461 H46C 109.5 . .
H46A C461 H46C 109.5 . .
H46B C461 H46C 109.5 . .
C46 C462 H46D 109.5 . .
C46 C462 H46E 109.5 . .
H46D C462 H46E 109.5 . .
C46 C462 H46F 109.5 . .
H46D C462 H46F 109.5 . .
H46E C462 H46F 109.5 . .
C52 C521 H52A 109.5 . .
C52 C521 H52B 109.5 . .
H52A C521 H52B 109.5 . .
C52 C521 H52C 109.5 . .
H52A C521 H52C 109.5 . .
H52B C521 H52C 109.5 . .
C52 C522 H52D 109.5 . .
C52 C522 H52E 109.5 . .
H52D C522 H52E 109.5 . .
C52 C522 H52F 109.5 . .
H52D C522 H52F 109.5 . .
H52E C522 H52F 109.5 . .
C56 C561 H56A 109.5 . .
C56 C561 H56B 109.5 . .
H56A C561 H56B 109.5 . .
C56 C561 H56C 109.5 . .
H56A C561 H56C 109.5 . .
H56B C561 H56C 109.5 . .
C56 C562 H56D 109.5 . .
C56 C562 H56E 109.5 . .
H56D C562 H56E 109.5 . .
C56 C562 H56F 109.5 . .
H56D C562 H56F 109.5 . .
H56E C562 H56F 109.5 . .
C62 C621 H62A 109.5 . .
C62 C621 H62B 109.5 . .
H62A C621 H62B 109.5 . .
C62 C621 H62C 109.5 . .
H62A C621 H62C 109.5 . .
H62B C621 H62C 109.5 . .
C62 C622 H62G 109.5 . .
C62 C622 H62H 109.5 . .
H62G C622 H62H 109.5 . .
C62 C622 H62I 109.5 . .
H62G C622 H62I 109.5 . .
H62H C622 H62I 109.5 . .
C66 C661 H62D 109.5 . .
C66 C661 H62E 109.5 . .
H62D C661 H62E 109.5 . .
C66 C661 H62F 109.5 . .
H62D C661 H62F 109.5 . .
H62E C661 H62F 109.5 . .
C66 C662 H66A 109.5 . .
C66 C662 H66B 109.5 . .
H66A C662 H66B 109.5 . .
C66 C662 H66C 109.5 . .
H66A C662 H66C 109.5 . .
H66B C662 H66C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N11 2.033(4) .
Mg1 N61 2.069(4) 1_455
Mg1 C1A 2.161(4) .
Mg1 K3 3.6392(18) 1_455
Mg1 K1 3.6527(18) .
Mg2 N31 2.045(4) .
Mg2 N21 2.102(4) .
Mg2 C2A 2.169(5) .
Mg2 K1 3.6414(16) .
Mg2 K2 3.6416(19) .
Mg3 N51 2.043(4) .
Mg3 N41 2.098(4) .
Mg3 C3A 2.172(4) .
Mg3 K2 3.6404(18) .
Mg3 K3 3.6560(18) .
K1 N21 2.939(4) .
K1 N11 3.006(4) .
K1 C2A 3.142(5) .
K1 C1A 3.321(5) .
K1 C2B 3.323(5) .
K1 C26 3.498(5) .
K1 C25 3.531(6) .
K2 N41 2.943(4) .
K2 N31 2.968(4) .
K2 C3A 3.145(5) .
K2 C2A 3.287(5) .
K2 C3B 3.330(5) .
K2 C44 3.494(6) .
K2 C42 3.507(5) .
K3 N61 2.956(4) .
K3 N51 2.985(4) .
K3 C1A 3.129(5) 1_655
K3 C3A 3.295(5) .
K3 C1B 3.301(5) 1_655
K3 C62 3.490(5) .
K3 C63 3.539(5) .
K3 Mg1 3.6392(18) 1_655
N11 C16 1.488(6) .
N11 C12 1.493(6) .
N21 C26 1.452(5) .
N21 C22 1.464(6) .
N31 C36 1.483(6) .
N31 C32 1.507(6) .
N41 C46 1.439(5) .
N41 C42 1.474(5) .
N51 C56 1.466(6) .
N51 C52 1.531(6) .
N61 C66 1.457(6) .
N61 C62 1.493(6) .
N61 Mg1 2.069(4) 1_655
C1A C1B 1.539(6) .
C1A K3 3.129(5) 1_455
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1B C1C 1.530(6) .
C1B K3 3.301(5) 1_455
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C1C C1D 1.527(6) .
C1C H1CA 0.9900 .
C1C H1CB 0.9900 .
C1D H1DA 0.9800 .
C1D H1DB 0.9800 .
C1D H1DC 0.9800 .
C2A C2B 1.540(6) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C2B C2C 1.507(6) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C2C C2D 1.518(6) .
C2C H2CA 0.9900 .
C2C H2CB 0.9900 .
C2D H2DA 0.9800 .
C2D H2DB 0.9800 .
C2D H2DC 0.9800 .
C3A C3B 1.519(6) .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3B C3C 1.533(6) .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C3C C3D 1.481(7) .
C3C H3CA 0.9900 .
C3C H3CB 0.9900 .
C3D H3DA 0.9800 .
C3D H3DB 0.9800 .
C3D H3DC 0.9800 .
C12 C122 1.506(6) .
C12 C13 1.511(7) .
C12 C121 1.526(6) .
C13 C14 1.489(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.547(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.551(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C162 1.576(6) .
C16 C161 1.593(7) .
C22 C222 1.502(6) .
C22 C23 1.513(6) .
C22 C221 1.608(6) .
C23 C24 1.532(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.473(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.555(6) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C262 1.513(6) .
C26 C261 1.555(6) .
C32 C33 1.510(6) .
C32 C322 1.539(6) .
C32 C321 1.580(7) .
C33 C34 1.543(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.531(6) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.503(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C362 1.532(6) .
C36 C361 1.548(6) .
C42 C44 1.495(6) .
C42 C422 1.529(6) .
C42 C421 1.538(6) .
C43 C44 1.495(6) .
C43 C45 1.549(7) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.492(6) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C461 1.519(7) .
C46 C462 1.595(6) .
C52 C53 1.505(7) .
C52 C521 1.574(6) .
C52 C522 1.591(7) .
C53 C54 1.555(7) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 C55 1.500(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.482(6) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C562 1.544(7) .
C56 C561 1.555(6) .
C62 C621 1.522(6) .
C62 C63 1.538(6) .
C62 C622 1.551(6) .
C63 C64 1.503(7) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 C65 1.553(7) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C65 C66 1.532(6) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C66 C661 1.507(6) .
C66 C662 1.554(6) .
C121 H12A 0.9800 .
C121 H12B 0.9800 .
C121 H12C 0.9800 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C161 H16A 0.9800 .
C161 H16B 0.9800 .
C161 H16C 0.9800 .
C162 H16D 0.9800 .
C162 H16E 0.9800 .
C162 H16F 0.9800 .
C221 H22A 0.9800 .
C221 H22B 0.9800 .
C221 H22C 0.9800 .
C222 H22D 0.9800 .
C222 H22E 0.9800 .
C222 H22F 0.9800 .
C261 H26A 0.9800 .
C261 H26B 0.9800 .
C261 H26C 0.9800 .
C262 H26D 0.9800 .
C262 H26E 0.9800 .
C262 H26F 0.9800 .
C321 H32A 0.9800 .
C321 H32B 0.9800 .
C321 H32C 0.9800 .
C322 H32D 0.9800 .
C322 H32E 0.9800 .
C322 H32F 0.9800 .
C361 H36A 0.9800 .
C361 H36B 0.9800 .
C361 H36C 0.9800 .
C362 H36D 0.9800 .
C362 H36E 0.9800 .
C362 H36F 0.9800 .
C421 H42A 0.9800 .
C421 H42B 0.9800 .
C421 H42C 0.9800 .
C422 H42D 0.9800 .
C422 H42E 0.9800 .
C422 H42F 0.9800 .
C461 H46A 0.9800 .
C461 H46B 0.9800 .
C461 H46C 0.9800 .
C462 H46D 0.9800 .
C462 H46E 0.9800 .
C462 H46F 0.9800 .
C521 H52A 0.9800 .
C521 H52B 0.9800 .
C521 H52C 0.9800 .
C522 H52D 0.9800 .
C522 H52E 0.9800 .
C522 H52F 0.9800 .
C561 H56A 0.9800 .
C561 H56B 0.9800 .
C561 H56C 0.9800 .
C562 H56D 0.9800 .
C562 H56E 0.9800 .
C562 H56F 0.9800 .
C621 H62A 0.9800 .
C621 H62B 0.9800 .
C621 H62C 0.9800 .
C622 H62G 0.9800 .
C622 H62H 0.9800 .
C622 H62I 0.9800 .
C661 H62D 0.9800 .
C661 H62E 0.9800 .
C661 H62F 0.9800 .
C662 H66A 0.9800 .
C662 H66B 0.9800 .
C662 H66C 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_4
N31 Mg2 K1 N21 128.7(5) . .
C2A Mg2 K1 N21 -167.5(2) . .
K2 Mg2 K1 N21 -160.07(16) . .
N31 Mg2 K1 N11 -52.7(11) . .
N21 Mg2 K1 N11 178.6(9) . .
C2A Mg2 K1 N11 11.0(9) . .
K2 Mg2 K1 N11 18.5(9) . .
N31 Mg2 K1 C2A -63.8(5) . .
N21 Mg2 K1 C2A 167.5(2) . .
K2 Mg2 K1 C2A 7.44(14) . .
N31 Mg2 K1 C1A -0.4(5) . .
N21 Mg2 K1 C1A -129.11(17) . .
C2A Mg2 K1 C1A 63.38(17) . .
K2 Mg2 K1 C1A 70.82(10) . .
N31 Mg2 K1 C2B -89.7(5) . .
N21 Mg2 K1 C2B 141.56(18) . .
C2A Mg2 K1 C2B -25.95(16) . .
K2 Mg2 K1 C2B -18.51(10) . .
N31 Mg2 K1 C26 100.9(5) . .
N21 Mg2 K1 C26 -27.78(16) . .
C2A Mg2 K1 C26 164.71(19) . .
K2 Mg2 K1 C26 172.15(13) . .
N31 Mg2 K1 C25 107.5(5) . .
N21 Mg2 K1 C25 -21.23(17) . .
C2A Mg2 K1 C25 171.26(18) . .
K2 Mg2 K1 C25 178.70(11) . .
N31 Mg2 K1 Mg1 -18.3(5) . .
N21 Mg2 K1 Mg1 -147.03(15) . .
C2A Mg2 K1 Mg1 45.46(16) . .
K2 Mg2 K1 Mg1 52.90(9) . .
N11 Mg1 K1 N21 117.3(3) . .
N61 Mg1 K1 N21 -118.0(5) 1_455 .
C1A Mg1 K1 N21 -38.4(3) . .
K3 Mg1 K1 N21 -45.2(3) 1_455 .
N61 Mg1 K1 N11 124.7(4) 1_455 .
C1A Mg1 K1 N11 -155.7(2) . .
K3 Mg1 K1 N11 -162.51(16) 1_455 .
N11 Mg1 K1 C2A -147.29(17) . .
N61 Mg1 K1 C2A -22.6(4) 1_455 .
C1A Mg1 K1 C2A 57.03(17) . .
K3 Mg1 K1 C2A 50.20(11) 1_455 .
N11 Mg1 K1 C1A 155.7(2) . .
N61 Mg1 K1 C1A -79.6(4) 1_455 .
K3 Mg1 K1 C1A -6.83(14) 1_455 .
N11 Mg1 K1 C2B -119.17(17) . .
N61 Mg1 K1 C2B 5.6(4) 1_455 .
C1A Mg1 K1 C2B 85.16(17) . .
K3 Mg1 K1 C2B 78.33(10) 1_455 .
N11 Mg1 K1 C26 103.65(18) . .
N61 Mg1 K1 C26 -131.6(4) 1_455 .
C1A Mg1 K1 C26 -52.03(19) . .
K3 Mg1 K1 C26 -58.86(13) 1_455 .
N11 Mg1 K1 C25 75.29(18) . .
N61 Mg1 K1 C25 -160.0(4) 1_455 .
C1A Mg1 K1 C25 -80.39(19) . .
K3 Mg1 K1 C25 -87.22(12) 1_455 .
N11 Mg1 K1 Mg2 -174.41(16) . .
N61 Mg1 K1 Mg2 -49.7(4) 1_455 .
C1A Mg1 K1 Mg2 29.92(17) . .
K3 Mg1 K1 Mg2 23.08(10) 1_455 .
N51 Mg3 K2 N41 127.2(6) . .
C3A Mg3 K2 N41 -167.8(2) . .
K3 Mg3 K2 N41 -160.96(15) . .
N51 Mg3 K2 N31 -62.7(11) . .
N41 Mg3 K2 N31 170.0(9) . .
C3A Mg3 K2 N31 2.2(9) . .
K3 Mg3 K2 N31 9.1(9) . .
N51 Mg3 K2 C3A -65.0(5) . .
N41 Mg3 K2 C3A 167.8(2) . .
K3 Mg3 K2 C3A 6.83(16) . .
N51 Mg3 K2 C2A -0.4(5) . .
N41 Mg3 K2 C2A -127.65(16) . .
C3A Mg3 K2 C2A 64.56(18) . .
K3 Mg3 K2 C2A 71.39(10) . .
N51 Mg3 K2 C3B -90.0(5) . .
N41 Mg3 K2 C3B 142.83(17) . .
C3A Mg3 K2 C3B -24.96(17) . .
K3 Mg3 K2 C3B -18.13(10) . .
N51 Mg3 K2 C44 103.9(5) . .
N41 Mg3 K2 C44 -23.28(15) . .
C3A Mg3 K2 C44 168.93(18) . .
K3 Mg3 K2 C44 175.76(10) . .
N51 Mg3 K2 C42 98.6(5) . .
N41 Mg3 K2 C42 -28.65(15) . .
C3A Mg3 K2 C42 163.56(19) . .
K3 Mg3 K2 C42 170.39(12) . .
N51 Mg3 K2 Mg2 -19.1(5) . .
N41 Mg3 K2 Mg2 -146.27(15) . .
C3A Mg3 K2 Mg2 45.94(17) . .
K3 Mg3 K2 Mg2 52.77(9) . .
N31 Mg2 K2 N41 117.0(3) . .
N21 Mg2 K2 N41 -115.4(4) . .
C2A Mg2 K2 N41 -38.5(3) . .
K1 Mg2 K2 N41 -45.7(2) . .
N21 Mg2 K2 N31 127.6(4) . .
C2A Mg2 K2 N31 -155.5(2) . .
K1 Mg2 K2 N31 -162.66(16) . .
N31 Mg2 K2 C3A -146.17(17) . .
N21 Mg2 K2 C3A -18.5(4) . .
C2A Mg2 K2 C3A 58.34(17) . .
K1 Mg2 K2 C3A 51.17(11) . .
N31 Mg2 K2 C2A 155.5(2) . .
N21 Mg2 K2 C2A -76.9(4) . .
K1 Mg2 K2 C2A -7.17(14) . .
N31 Mg2 K2 C3B -118.63(17) . .
N21 Mg2 K2 C3B 9.0(4) . .
C2A Mg2 K2 C3B 85.88(17) . .
K1 Mg2 K2 C3B 78.71(10) . .
N31 Mg2 K2 C44 78.87(18) . .
N21 Mg2 K2 C44 -153.5(4) . .
C2A Mg2 K2 C44 -76.62(17) . .
K1 Mg2 K2 C44 -83.79(11) . .
N31 Mg2 K2 C42 105.13(18) . .
N21 Mg2 K2 C42 -127.2(4) . .
C2A Mg2 K2 C42 -50.36(18) . .
K1 Mg2 K2 C42 -57.53(13) . .
N31 Mg2 K2 Mg3 -173.69(16) . .
N21 Mg2 K2 Mg3 -46.1(4) . .
C2A Mg2 K2 Mg3 30.82(16) . .
K1 Mg2 K2 Mg3 23.65(10) . .
N51 Mg3 K3 N61 117.0(3) . .
N41 Mg3 K3 N61 -115.8(5) . .
C3A Mg3 K3 N61 -39.3(3) . .
K2 Mg3 K3 N61 -45.9(3) . .
N41 Mg3 K3 N51 127.2(5) . .
C3A Mg3 K3 N51 -156.3(2) . .
K2 Mg3 K3 N51 -162.90(16) . .
N51 Mg3 K3 C1A -146.90(17) . 1_655
N41 Mg3 K3 C1A -19.7(4) . 1_655
C3A Mg3 K3 C1A 56.80(18) . 1_655
K2 Mg3 K3 C1A 50.20(11) . 1_655
N51 Mg3 K3 C3A 156.3(2) . .
N41 Mg3 K3 C3A -76.5(4) . .
K2 Mg3 K3 C3A -6.59(15) . .
N51 Mg3 K3 C1B -118.54(17) . 1_655
N41 Mg3 K3 C1B 8.6(4) . 1_655
C3A Mg3 K3 C1B 85.15(17) . 1_655
K2 Mg3 K3 C1B 78.56(10) . 1_655
N51 Mg3 K3 C62 104.11(19) . .
N41 Mg3 K3 C62 -128.7(4) . .
C3A Mg3 K3 C62 -52.19(19) . .
K2 Mg3 K3 C62 -58.78(14) . .
N51 Mg3 K3 C63 76.69(18) . .
N41 Mg3 K3 C63 -156.1(4) . .
C3A Mg3 K3 C63 -79.61(19) . .
K2 Mg3 K3 C63 -86.21(12) . .
N51 Mg3 K3 Mg1 -174.49(15) . 1_655
N41 Mg3 K3 Mg1 -47.3(4) . 1_655
C3A Mg3 K3 Mg1 29.21(17) . 1_655
K2 Mg3 K3 Mg1 22.61(10) . 1_655
N61 Mg1 N11 C16 -60.2(4) 1_455 .
C1A Mg1 N11 C16 125.1(3) . .
K3 Mg1 N11 C16 -173.2(4) 1_455 .
K1 Mg1 N11 C16 101.0(4) . .
N61 Mg1 N11 C12 94.2(4) 1_455 .
C1A Mg1 N11 C12 -80.5(4) . .
K3 Mg1 N11 C12 -18.7(7) 1_455 .
K1 Mg1 N11 C12 -104.5(3) . .
N61 Mg1 N11 K1 -161.26(19) 1_455 .
C1A Mg1 N11 K1 24.0(2) . .
K3 Mg1 N11 K1 85.8(5) 1_455 .
N21 K1 N11 C16 95.6(3) . .
C2A K1 N11 C16 -72.9(3) . .
C1A K1 N11 C16 -136.7(3) . .
C2B K1 N11 C16 -47.7(3) . .
C26 K1 N11 C16 125.9(3) . .
C25 K1 N11 C16 117.6(3) . .
Mg2 K1 N11 C16 -82.7(9) . .
Mg1 K1 N11 C16 -121.7(3) . .
N21 K1 N11 C12 -20.4(4) . .
C2A K1 N11 C12 171.1(3) . .
C1A K1 N11 C12 107.3(3) . .
C2B K1 N11 C12 -163.7(3) . .
C26 K1 N11 C12 9.9(3) . .
C25 K1 N11 C12 1.6(3) . .
Mg2 K1 N11 C12 161.3(8) . .
Mg1 K1 N11 C12 122.3(3) . .
N21 K1 N11 Mg1 -142.7(2) . .
C2A K1 N11 Mg1 48.8(2) . .
C1A K1 N11 Mg1 -15.06(13) . .
C2B K1 N11 Mg1 73.97(17) . .
C26 K1 N11 Mg1 -112.46(18) . .
C25 K1 N11 Mg1 -120.70(15) . .
Mg2 K1 N11 Mg1 38.9(10) . .
N31 Mg2 N21 C26 -61.9(4) . .
C2A Mg2 N21 C26 113.4(3) . .
K1 Mg2 N21 C26 101.8(3) . .
K2 Mg2 N21 C26 -177.2(3) . .
N31 Mg2 N21 C22 91.8(4) . .
C2A Mg2 N21 C22 -93.0(3) . .
K1 Mg2 N21 C22 -104.5(3) . .
K2 Mg2 N21 C22 -23.6(6) . .
N31 Mg2 N21 K1 -163.72(19) . .
C2A Mg2 N21 K1 11.55(19) . .
K2 Mg2 N21 K1 80.9(4) . .
N11 K1 N21 C26 62.1(4) . .
C2A K1 N21 C26 -125.9(3) . .
C1A K1 N21 C26 -50.4(3) . .
C2B K1 N21 C26 -149.5(3) . .
C25 K1 N21 C26 31.3(2) . .
Mg2 K1 N21 C26 -118.1(3) . .
Mg1 K1 N21 C26 -23.2(4) . .
N11 K1 N21 C22 -60.1(4) . .
C2A K1 N21 C22 111.8(3) . .
C1A K1 N21 C22 -172.6(3) . .
C2B K1 N21 C22 88.2(3) . .
C26 K1 N21 C22 -122.2(4) . .
C25 K1 N21 C22 -91.0(3) . .
Mg2 K1 N21 C22 119.6(3) . .
Mg1 K1 N21 C22 -145.4(3) . .
N11 K1 N21 Mg2 -179.72(17) . .
C2A K1 N21 Mg2 -7.79(13) . .
C1A K1 N21 Mg2 67.78(19) . .
C2B K1 N21 Mg2 -31.38(14) . .
C26 K1 N21 Mg2 118.1(3) . .
C25 K1 N21 Mg2 149.4(2) . .
Mg1 K1 N21 Mg2 95.0(3) . .
N21 Mg2 N31 C36 91.6(4) . .
C2A Mg2 N31 C36 -83.6(4) . .
K1 Mg2 N31 C36 -26.5(7) . .
K2 Mg2 N31 C36 -107.3(4) . .
N21 Mg2 N31 C32 -58.9(4) . .
C2A Mg2 N31 C32 125.9(3) . .
K1 Mg2 N31 C32 -177.0(4) . .
K2 Mg2 N31 C32 102.1(3) . .
N21 Mg2 N31 K2 -161.01(19) . .
C2A Mg2 N31 K2 23.8(2) . .
K1 Mg2 N31 K2 80.9(5) . .
N41 K2 N31 C36 -21.9(4) . .
C3A K2 N31 C36 171.5(3) . .
C2A K2 N31 C36 105.5(3) . .
C3B K2 N31 C36 -164.7(2) . .
C44 K2 N31 C36 3.2(3) . .
C42 K2 N31 C36 9.7(3) . .
Mg3 K2 N31 C36 169.5(8) . .
Mg2 K2 N31 C36 120.7(3) . .
N41 K2 N31 C32 96.0(3) . .
C3A K2 N31 C32 -70.5(3) . .
C2A K2 N31 C32 -136.6(3) . .
C3B K2 N31 C32 -46.7(3) . .
C44 K2 N31 C32 121.2(3) . .
C42 K2 N31 C32 127.7(3) . .
Mg3 K2 N31 C32 -72.5(10) . .
Mg2 K2 N31 C32 -121.3(3) . .
N41 K2 N31 Mg2 -142.64(19) . .
C3A K2 N31 Mg2 50.8(2) . .
C2A K2 N31 Mg2 -15.22(13) . .
C3B K2 N31 Mg2 74.64(16) . .
C44 K2 N31 Mg2 -117.49(14) . .
C42 K2 N31 Mg2 -110.98(17) . .
Mg3 K2 N31 Mg2 48.8(10) . .
N51 Mg3 N41 C46 91.1(4) . .
C3A Mg3 N41 C46 -93.7(4) . .
K2 Mg3 N41 C46 -105.1(4) . .
K3 Mg3 N41 C46 -24.4(7) . .
N51 Mg3 N41 C42 -62.5(4) . .
C3A Mg3 N41 C42 112.6(3) . .
K2 Mg3 N41 C42 101.3(3) . .
K3 Mg3 N41 C42 -178.1(3) . .
N51 Mg3 N41 K2 -163.79(19) . .
C3A Mg3 N41 K2 11.3(2) . .
K3 Mg3 N41 K2 80.6(4) . .
N31 K2 N41 C46 -55.9(4) . .
C3A K2 N41 C46 114.7(3) . .
C2A K2 N41 C46 -168.2(3) . .
C3B K2 N41 C46 91.9(3) . .
C44 K2 N41 C46 -91.3(3) . .
C42 K2 N41 C46 -120.9(4) . .
Mg3 K2 N41 C46 122.4(3) . .
Mg2 K2 N41 C46 -140.9(3) . .
N31 K2 N41 C42 65.0(3) . .
C3A K2 N41 C42 -124.4(3) . .
C2A K2 N41 C42 -47.3(3) . .
C3B K2 N41 C42 -147.2(2) . .
C44 K2 N41 C42 29.5(2) . .
Mg3 K2 N41 C42 -116.8(3) . .
Mg2 K2 N41 C42 -20.0(4) . .
N31 K2 N41 Mg3 -178.24(17) . .
C3A K2 N41 Mg3 -7.62(13) . .
C2A K2 N41 Mg3 69.43(18) . .
C3B K2 N41 Mg3 -30.41(14) . .
C44 K2 N41 Mg3 146.3(2) . .
C42 K2 N41 Mg3 116.8(3) . .
Mg2 K2 N41 Mg3 96.8(2) . .
N41 Mg3 N51 C56 92.9(4) . .
C3A Mg3 N51 C56 -82.2(4) . .
K2 Mg3 N51 C56 -23.8(8) . .
K3 Mg3 N51 C56 -105.2(4) . .
N41 Mg3 N51 C52 -60.0(4) . .
C3A Mg3 N51 C52 125.0(4) . .
K2 Mg3 N51 C52 -176.7(4) . .
K3 Mg3 N51 C52 101.9(4) . .
N41 Mg3 N51 K3 -161.92(17) . .
C3A Mg3 N51 K3 23.0(2) . .
K2 Mg3 N51 K3 81.3(5) . .
N61 K3 N51 C56 -19.8(4) . .
C1A K3 N51 C56 173.2(3) 1_655 .
C3A K3 N51 C56 108.5(3) . .
C1B K3 N51 C56 -161.8(3) 1_655 .
C62 K3 N51 C56 12.0(4) . .
C63 K3 N51 C56 4.1(3) . .
Mg1 K3 N51 C56 168.3(10) 1_655 .
Mg3 K3 N51 C56 123.2(3) . .
N61 K3 N51 C52 95.3(3) . .
C1A K3 N51 C52 -71.6(3) 1_655 .
C3A K3 N51 C52 -136.4(3) . .
C1B K3 N51 C52 -46.7(3) 1_655 .
C62 K3 N51 C52 127.1(3) . .
C63 K3 N51 C52 119.3(3) . .
Mg1 K3 N51 C52 -76.6(11) 1_655 .
Mg3 K3 N51 C52 -121.7(3) . .
N61 K3 N51 Mg3 -142.97(19) . .
C1A K3 N51 Mg3 50.0(2) 1_655 .
C3A K3 N51 Mg3 -14.72(13) . .
C1B K3 N51 Mg3 75.03(17) 1_655 .
C62 K3 N51 Mg3 -111.21(18) . .
C63 K3 N51 Mg3 -119.05(15) . .
Mg1 K3 N51 Mg3 45.1(11) 1_655 .
N51 K3 N61 C66 -57.0(4) . .
C1A K3 N61 C66 114.0(3) 1_655 .
C3A K3 N61 C66 -170.2(3) . .
C1B K3 N61 C66 90.4(3) 1_655 .
C62 K3 N61 C66 -120.8(4) . .
C63 K3 N61 C66 -90.3(3) . .
Mg1 K3 N61 C66 121.9(3) 1_655 .
Mg3 K3 N61 C66 -142.2(3) . .
N51 K3 N61 C62 63.8(4) . .
C1A K3 N61 C62 -125.2(3) 1_655 .
C3A K3 N61 C62 -49.4(3) . .
C1B K3 N61 C62 -148.8(3) 1_655 .
C63 K3 N61 C62 30.5(2) . .
Mg1 K3 N61 C62 -117.4(3) 1_655 .
Mg3 K3 N61 C62 -21.5(4) . .
N51 K3 N61 Mg1 -178.83(17) . 1_655
C1A K3 N61 Mg1 -7.85(13) 1_655 1_655
C3A K3 N61 Mg1 67.95(19) . 1_655
C1B K3 N61 Mg1 -31.48(14) 1_655 1_655
C62 K3 N61 Mg1 117.4(3) . 1_655
C63 K3 N61 Mg1 147.8(2) . 1_655
Mg3 K3 N61 Mg1 95.9(2) . 1_655
N11 Mg1 C1A C1B -118.5(4) . .
N61 Mg1 C1A C1B 65.7(4) 1_455 .
K3 Mg1 C1A C1B 76.7(4) 1_455 .
K1 Mg1 C1A C1B -96.6(4) . .
N11 Mg1 C1A K3 164.80(15) . 1_455
N61 Mg1 C1A K3 -11.00(19) 1_455 1_455
K1 Mg1 C1A K3 -173.26(14) . 1_455
N11 Mg1 C1A K1 -21.94(19) . .
N61 Mg1 C1A K1 162.26(14) 1_455 .
K3 Mg1 C1A K1 173.26(14) 1_455 .
N21 K1 C1A C1B -69.9(3) . .
N11 K1 C1A C1B 139.8(3) . .
C2A K1 C1A C1B -3.5(3) . .
C2B K1 C1A C1B 22.4(3) . .
C26 K1 C1A C1B -89.6(3) . .
C25 K1 C1A C1B -116.9(3) . .
Mg2 K1 C1A C1B -35.5(3) . .
Mg1 K1 C1A C1B 125.4(3) . .
N21 K1 C1A Mg1 164.65(12) . .
N11 K1 C1A Mg1 14.34(13) . .
C2A K1 C1A Mg1 -128.94(15) . .
C2B K1 C1A Mg1 -103.00(15) . .
C26 K1 C1A Mg1 145.02(13) . .
C25 K1 C1A Mg1 117.65(14) . .
Mg2 K1 C1A Mg1 -160.95(11) . .
N21 K1 C1A K3 -170.4(5) . 1_455
N11 K1 C1A K3 39.3(6) . 1_455
C2A K1 C1A K3 -104.0(6) . 1_455
C2B K1 C1A K3 -78.1(6) . 1_455
C26 K1 C1A K3 170.0(6) . 1_455
C25 K1 C1A K3 142.6(6) . 1_455
Mg2 K1 C1A K3 -136.0(6) . 1_455
Mg1 K1 C1A K3 24.9(5) . 1_455
Mg1 C1A C1B C1C 177.5(3) . .
K3 C1A C1B C1C -104.6(4) 1_455 .
K1 C1A C1B C1C 91.4(4) . .
Mg1 C1A C1B K3 -77.8(3) . 1_455
K1 C1A C1B K3 -164.03(16) . 1_455
C1A C1B C1C C1D -177.9(4) . .
K3 C1B C1C C1D 104.7(4) 1_455 .
N31 Mg2 C2A C2B -117.5(4) . .
N21 Mg2 C2A C2B 66.2(4) . .
K1 Mg2 C2A C2B 77.0(4) . .
K2 Mg2 C2A C2B -95.9(4) . .
N31 Mg2 C2A K1 165.48(14) . .
N21 Mg2 C2A K1 -10.85(18) . .
K2 Mg2 C2A K1 -172.91(14) . .
N31 Mg2 C2A K2 -21.62(18) . .
N21 Mg2 C2A K2 162.06(14) . .
K1 Mg2 C2A K2 172.91(14) . .
N21 K1 C2A C2B -119.8(3) . .
N11 K1 C2A C2B 54.2(3) . .
C1A K1 C2A C2B 110.4(2) . .
C26 K1 C2A C2B -139.2(3) . .
C25 K1 C2A C2B -136.5(2) . .
Mg2 K1 C2A C2B -127.4(3) . .
Mg1 K1 C2A C2B 81.1(2) . .
N21 K1 C2A Mg2 7.58(13) . .
N11 K1 C2A Mg2 -178.42(13) . .
C1A K1 C2A Mg2 -122.26(14) . .
C2B K1 C2A Mg2 127.4(3) . .
C26 K1 C2A Mg2 -11.80(15) . .
C25 K1 C2A Mg2 -9.10(18) . .
Mg1 K1 C2A Mg2 -151.59(10) . .
N21 K1 C2A K2 -18.3(5) . .
N11 K1 C2A K2 155.7(5) . .
C1A K1 C2A K2 -148.1(6) . .
C2B K1 C2A K2 101.5(7) . .
C26 K1 C2A K2 -37.7(6) . .
C25 K1 C2A K2 -35.0(6) . .
Mg2 K1 C2A K2 -25.9(5) . .
Mg1 K1 C2A K2 -177.4(5) . .
N41 K2 C2A C2B -70.3(3) . .
N31 K2 C2A C2B 139.7(3) . .
C3A K2 C2A C2B -3.0(3) . .
C3B K2 C2A C2B 22.7(3) . .
C44 K2 C2A C2B -115.2(3) . .
C42 K2 C2A C2B -89.1(3) . .
Mg3 K2 C2A C2B -35.5(3) . .
Mg2 K2 C2A C2B 125.1(3) . .
N41 K2 C2A Mg2 164.52(12) . .
N31 K2 C2A Mg2 14.51(13) . .
C3A K2 C2A Mg2 -128.18(14) . .
C3B K2 C2A Mg2 -102.49(14) . .
C44 K2 C2A Mg2 119.70(14) . .
C42 K2 C2A Mg2 145.73(13) . .
Mg3 K2 C2A Mg2 -160.61(10) . .
N41 K2 C2A K1 -169.4(5) . .
N31 K2 C2A K1 40.6(6) . .
C3A K2 C2A K1 -102.1(6) . .
C3B K2 C2A K1 -76.4(6) . .
C44 K2 C2A K1 145.8(6) . .
C42 K2 C2A K1 171.8(5) . .
Mg3 K2 C2A K1 -134.5(5) . .
Mg2 K2 C2A K1 26.1(5) . .
Mg2 C2A C2B C2C 178.8(3) . .
K1 C2A C2B C2C -103.4(4) . .
K2 C2A C2B C2C 92.8(4) . .
Mg2 C2A C2B K1 -77.8(3) . .
K2 C2A C2B K1 -163.85(17) . .
N21 K1 C2B C2C 167.2(3) . .
N11 K1 C2B C2C -30.1(3) . .
C2A K1 C2B C2C 111.8(4) . .
C1A K1 C2B C2C 39.8(3) . .
C26 K1 C2B C2C 154.7(3) . .
C25 K1 C2B C2C 167.9(3) . .
Mg2 K1 C2B C2C 146.1(3) . .
Mg1 K1 C2B C2C 3.6(3) . .
N21 K1 C2B C2A 55.4(2) . .
N11 K1 C2B C2A -141.9(2) . .
C1A K1 C2B C2A -72.0(3) . .
C26 K1 C2B C2A 42.9(3) . .
C25 K1 C2B C2A 56.1(3) . .
Mg2 K1 C2B C2A 34.3(2) . .
Mg1 K1 C2B C2A -108.2(2) . .
C2A C2B C2C C2D -177.0(4) . .
K1 C2B C2C C2D 106.1(4) . .
N51 Mg3 C3A C3B -117.4(4) . .
N41 Mg3 C3A C3B 66.4(5) . .
K2 Mg3 C3A C3B 77.1(4) . .
K3 Mg3 C3A C3B -96.4(4) . .
N51 Mg3 C3A K2 165.52(14) . .
N41 Mg3 C3A K2 -10.64(18) . .
K3 Mg3 C3A K2 -173.49(14) . .
N51 Mg3 C3A K3 -21.00(19) . .
N41 Mg3 C3A K3 162.85(13) . .
K2 Mg3 C3A K3 173.49(15) . .
N41 K2 C3A C3B -121.5(3) . .
N31 K2 C3A C3B 51.4(3) . .
C2A K2 C3A C3B 109.6(2) . .
C44 K2 C3A C3B -140.3(2) . .
C42 K2 C3A C3B -141.5(3) . .
Mg3 K2 C3A C3B -128.9(3) . .
Mg2 K2 C3A C3B 79.6(2) . .
N41 K2 C3A Mg3 7.40(13) . .
N31 K2 C3A Mg3 -179.70(12) . .
C2A K2 C3A Mg3 -121.53(15) . .
C3B K2 C3A Mg3 128.9(3) . .
C44 K2 C3A Mg3 -11.40(18) . .
C42 K2 C3A Mg3 -12.64(15) . .
Mg2 K2 C3A Mg3 -151.58(11) . .
N41 K2 C3A K3 -16.7(6) . .
N31 K2 C3A K3 156.2(5) . .
C2A K2 C3A K3 -145.6(6) . .
C3B K2 C3A K3 104.8(7) . .
C44 K2 C3A K3 -35.5(6) . .
C42 K2 C3A K3 -36.7(6) . .
Mg3 K2 C3A K3 -24.1(5) . .
Mg2 K2 C3A K3 -175.6(6) . .
N61 K3 C3A C3B -68.9(3) . .
N51 K3 C3A C3B 140.7(3) . .
C1A K3 C3A C3B -2.9(3) 1_655 .
C1B K3 C3A C3B 23.2(3) 1_655 .
C62 K3 C3A C3B -88.9(3) . .
C63 K3 C3A C3B -115.8(3) . .
Mg1 K3 C3A C3B -35.0(3) 1_655 .
Mg3 K3 C3A C3B 126.7(3) . .
N61 K3 C3A Mg3 164.38(12) . .
N51 K3 C3A Mg3 13.99(13) . .
C1A K3 C3A Mg3 -129.62(15) 1_655 .
C1B K3 C3A Mg3 -103.44(14) 1_655 .
C62 K3 C3A Mg3 144.42(13) . .
C63 K3 C3A Mg3 117.56(15) . .
Mg1 K3 C3A Mg3 -161.68(10) 1_655 .
N61 K3 C3A K2 -171.4(5) . .
N51 K3 C3A K2 38.2(6) . .
C1A K3 C3A K2 -105.4(6) 1_655 .
C1B K3 C3A K2 -79.2(6) 1_655 .
C62 K3 C3A K2 168.7(6) . .
C63 K3 C3A K2 141.8(6) . .
Mg1 K3 C3A K2 -137.4(6) 1_655 .
Mg3 K3 C3A K2 24.3(5) . .
Mg3 C3A C3B C3C 179.1(3) . .
K2 C3A C3B C3C -103.3(4) . .
K3 C3A C3B C3C 92.3(4) . .
Mg3 C3A C3B K2 -77.6(3) . .
K3 C3A C3B K2 -164.33(17) . .
N41 K2 C3B C3A 54.0(2) . .
N31 K2 C3B C3A -143.8(2) . .
C2A K2 C3B C3A -73.0(2) . .
C44 K2 C3B C3A 51.1(3) . .
C42 K2 C3B C3A 40.4(3) . .
Mg3 K2 C3B C3A 33.6(2) . .
Mg2 K2 C3B C3A -109.6(2) . .
N41 K2 C3B C3C 166.5(3) . .
N31 K2 C3B C3C -31.3(3) . .
C3A K2 C3B C3C 112.5(4) . .
C2A K2 C3B C3C 39.5(3) . .
C44 K2 C3B C3C 163.6(3) . .
C42 K2 C3B C3C 152.9(3) . .
Mg3 K2 C3B C3C 146.1(3) . .
Mg2 K2 C3B C3C 2.9(3) . .
C3A C3B C3C C3D -176.9(4) . .
K2 C3B C3C C3D 106.0(4) . .
C16 N11 C12 C122 74.0(5) . .
Mg1 N11 C12 C122 -82.3(4) . .
K1 N11 C12 C122 179.3(3) . .
C16 N11 C12 C13 -50.7(5) . .
Mg1 N11 C12 C13 153.0(3) . .
K1 N11 C12 C13 54.6(4) . .
C16 N11 C12 C121 -168.3(4) . .
Mg1 N11 C12 C121 35.4(5) . .
K1 N11 C12 C121 -63.0(4) . .
N11 C12 C13 C14 53.6(5) . .
C122 C12 C13 C14 -73.3(6) . .
C121 C12 C13 C14 168.7(4) . .
C12 C13 C14 C15 -56.0(6) . .
C13 C14 C15 C16 53.8(6) . .
C12 N11 C16 C15 52.6(5) . .
Mg1 N11 C16 C15 -151.1(3) . .
K1 N11 C16 C15 -54.6(4) . .
C12 N11 C16 C162 -76.8(5) . .
Mg1 N11 C16 C162 79.6(5) . .
K1 N11 C16 C162 176.1(4) . .
C12 N11 C16 C161 167.2(4) . .
Mg1 N11 C16 C161 -36.4(5) . .
K1 N11 C16 C161 60.0(4) . .
C14 C15 C16 N11 -53.2(5) . .
C14 C15 C16 C162 77.9(5) . .
C14 C15 C16 C161 -168.4(4) . .
C26 N21 C22 C222 -170.9(4) . .
Mg2 N21 C22 C222 35.7(5) . .
K1 N21 C22 C222 -62.2(4) . .
C26 N21 C22 C23 -49.7(5) . .
Mg2 N21 C22 C23 156.9(3) . .
K1 N21 C22 C23 59.0(4) . .
C26 N21 C22 C221 71.8(5) . .
Mg2 N21 C22 C221 -81.6(5) . .
K1 N21 C22 C221 -179.5(3) . .
N21 C22 C23 C24 48.0(6) . .
C222 C22 C23 C24 169.3(4) . .
C221 C22 C23 C24 -77.6(5) . .
C22 C23 C24 C25 -50.8(6) . .
C23 C24 C25 C26 51.5(6) . .
C23 C24 C25 K1 -28.5(4) . .
N21 K1 C25 C24 82.4(3) . .
N11 K1 C25 C24 -81.9(3) . .
C2A K1 C25 C24 105.6(3) . .
C1A K1 C25 C24 -154.9(3) . .
C2B K1 C25 C24 81.4(3) . .
C26 K1 C25 C24 111.9(5) . .
Mg2 K1 C25 C24 100.1(3) . .
Mg1 K1 C25 C24 -116.7(3) . .
N21 K1 C25 C26 -29.5(2) . .
N11 K1 C25 C26 166.2(3) . .
C2A K1 C25 C26 -6.2(3) . .
C1A K1 C25 C26 93.2(3) . .
C2B K1 C25 C26 -30.5(3) . .
Mg2 K1 C25 C26 -11.8(3) . .
Mg1 K1 C25 C26 131.4(3) . .
C22 N21 C26 C262 168.2(4) . .
Mg2 N21 C26 C262 -38.1(4) . .
K1 N21 C26 C262 58.3(3) . .
C22 N21 C26 C25 50.2(5) . .
Mg2 N21 C26 C25 -156.1(3) . .
K1 N21 C26 C25 -59.7(4) . .
C22 N21 C26 C261 -72.7(5) . .
Mg2 N21 C26 C261 81.0(4) . .
K1 N21 C26 C261 177.4(3) . .
C22 N21 C26 K1 109.9(4) . .
Mg2 N21 C26 K1 -96.4(2) . .
C24 C25 C26 N21 -50.7(6) . .
K1 C25 C26 N21 46.8(3) . .
C24 C25 C26 C262 -168.7(4) . .
K1 C25 C26 C262 -71.2(3) . .
C24 C25 C26 C261 76.9(5) . .
K1 C25 C26 C261 174.4(4) . .
C24 C25 C26 K1 -97.5(4) . .
N11 K1 C26 N21 -142.2(2) . .
C2A K1 C26 N21 50.2(3) . .
C1A K1 C26 N21 139.3(2) . .
C2B K1 C26 N21 31.9(3) . .
C25 K1 C26 N21 -124.0(4) . .
Mg2 K1 C26 N21 41.2(2) . .
Mg1 K1 C26 N21 168.7(2) . .
N21 K1 C26 C262 -123.7(4) . .
N11 K1 C26 C262 94.1(3) . .
C2A K1 C26 C262 -73.5(3) . .
C1A K1 C26 C262 15.6(3) . .
C2B K1 C26 C262 -91.8(3) . .
C25 K1 C26 C262 112.3(4) . .
Mg2 K1 C26 C262 -82.5(2) . .
Mg1 K1 C26 C262 45.0(3) . .
N21 K1 C26 C25 124.0(4) . .
N11 K1 C26 C25 -18.2(4) . .
C2A K1 C26 C25 174.2(3) . .
C1A K1 C26 C25 -96.7(3) . .
C2B K1 C26 C25 155.9(3) . .
Mg2 K1 C26 C25 165.2(3) . .
Mg1 K1 C26 C25 -67.2(3) . .
N21 K1 C26 C261 -16(2) . .
N11 K1 C26 C261 -159(2) . .
C2A K1 C26 C261 34(2) . .
C1A K1 C26 C261 123(2) . .
C2B K1 C26 C261 15(2) . .
C25 K1 C26 C261 -140(2) . .
Mg2 K1 C26 C261 25(2) . .
Mg1 K1 C26 C261 152(2) . .
C36 N31 C32 C33 54.7(5) . .
Mg2 N31 C32 C33 -153.3(3) . .
K2 N31 C32 C33 -55.9(4) . .
C36 N31 C32 C322 -72.5(5) . .
Mg2 N31 C32 C322 79.5(5) . .
K2 N31 C32 C322 176.8(4) . .
C36 N31 C32 C321 169.0(4) . .
Mg2 N31 C32 C321 -39.0(5) . .
K2 N31 C32 C321 58.4(4) . .
N31 C32 C33 C34 -53.6(6) . .
C322 C32 C33 C34 78.0(5) . .
C321 C32 C33 C34 -167.9(4) . .
C32 C33 C34 C35 51.5(6) . .
C33 C34 C35 C36 -51.0(6) . .
C32 N31 C36 C35 -52.2(5) . .
Mg2 N31 C36 C35 155.5(3) . .
K2 N31 C36 C35 55.6(4) . .
C32 N31 C36 C362 71.4(5) . .
Mg2 N31 C36 C362 -81.0(5) . .
K2 N31 C36 C362 179.2(3) . .
C32 N31 C36 C361 -168.7(4) . .
Mg2 N31 C36 C361 38.9(5) . .
K2 N31 C36 C361 -60.9(4) . .
C34 C35 C36 N31 51.0(6) . .
C34 C35 C36 C362 -76.7(5) . .
C34 C35 C36 C361 166.9(4) . .
C46 N41 C42 C44 51.9(5) . .
Mg3 N41 C42 C44 -153.4(3) . .
K2 N41 C42 C44 -57.6(4) . .
C46 N41 C42 C422 -73.0(5) . .
Mg3 N41 C42 C422 81.8(4) . .
K2 N41 C42 C422 177.6(3) . .
C46 N41 C42 C421 167.6(4) . .
Mg3 N41 C42 C421 -37.7(4) . .
K2 N41 C42 C421 58.1(3) . .
C46 N41 C42 K2 109.4(4) . .
Mg3 N41 C42 K2 -95.8(2) . .
N31 K2 C42 N41 -140.5(2) . .
C3A K2 C42 N41 51.5(2) . .
C2A K2 C42 N41 141.6(2) . .
C3B K2 C42 N41 34.4(2) . .
C44 K2 C42 N41 -125.7(4) . .
Mg3 K2 C42 N41 41.8(2) . .
Mg2 K2 C42 N41 170.26(19) . .
N41 K2 C42 C44 125.7(4) . .
N31 K2 C42 C44 -14.8(3) . .
C3A K2 C42 C44 177.2(3) . .
C2A K2 C42 C44 -92.7(3) . .
C3B K2 C42 C44 160.1(3) . .
Mg3 K2 C42 C44 167.5(3) . .
Mg2 K2 C42 C44 -64.1(3) . .
N41 K2 C42 C422 -15(2) . .
N31 K2 C42 C422 -156(2) . .
C3A K2 C42 C422 36(2) . .
C2A K2 C42 C422 126(2) . .
C3B K2 C42 C422 19(2) . .
C44 K2 C42 C422 -141(2) . .
Mg3 K2 C42 C422 27(2) . .
Mg2 K2 C42 C422 155(2) . .
N41 K2 C42 C421 -123.3(4) . .
N31 K2 C42 C421 96.2(3) . .
C3A K2 C42 C421 -71.8(3) . .
C2A K2 C42 C421 18.3(3) . .
C3B K2 C42 C421 -89.0(3) . .
C44 K2 C42 C421 111.0(4) . .
Mg3 K2 C42 C421 -81.5(2) . .
Mg2 K2 C42 C421 46.9(3) . .
N41 C42 C44 C43 -52.4(6) . .
C422 C42 C44 C43 76.3(6) . .
C421 C42 C44 C43 -168.8(4) . .
K2 C42 C44 C43 -98.2(4) . .
N41 C42 C44 K2 45.7(3) . .
C422 C42 C44 K2 174.5(4) . .
C421 C42 C44 K2 -70.7(3) . .
C45 C43 C44 C42 51.5(6) . .
C45 C43 C44 K2 -30.8(4) . .
N41 K2 C44 C42 -29.3(2) . .
N31 K2 C44 C42 168.8(3) . .
C3A K2 C44 C42 -3.0(3) . .
C2A K2 C44 C42 95.8(3) . .
C3B K2 C44 C42 -25.1(3) . .
Mg3 K2 C44 C42 -10.0(2) . .
Mg2 K2 C44 C42 132.8(2) . .
N41 K2 C44 C43 83.1(3) . .
N31 K2 C44 C43 -78.8(3) . .
C3A K2 C44 C43 109.4(3) . .
C2A K2 C44 C43 -151.8(3) . .
C3B K2 C44 C43 87.3(3) . .
C42 K2 C44 C43 112.4(5) . .
Mg3 K2 C44 C43 102.4(3) . .
Mg2 K2 C44 C43 -114.8(3) . .
C44 C43 C45 C46 -48.5(6) . .
C42 N41 C46 C45 -50.0(5) . .
Mg3 N41 C46 C45 156.7(3) . .
K2 N41 C46 C45 57.9(4) . .
C42 N41 C46 C461 -170.4(4) . .
Mg3 N41 C46 C461 36.3(5) . .
K2 N41 C46 C461 -62.5(4) . .
C42 N41 C46 C462 72.5(6) . .
Mg3 N41 C46 C462 -80.8(5) . .
K2 N41 C46 C462 -179.6(4) . .
C43 C45 C46 N41 47.3(6) . .
C43 C45 C46 C461 167.1(4) . .
C43 C45 C46 C462 -80.0(5) . .
C56 N51 C52 C53 52.6(6) . .
Mg3 N51 C52 C53 -152.0(3) . .
K3 N51 C52 C53 -54.6(4) . .
C56 N51 C52 C521 -78.2(5) . .
Mg3 N51 C52 C521 77.2(5) . .
K3 N51 C52 C521 174.5(4) . .
C56 N51 C52 C522 168.8(4) . .
Mg3 N51 C52 C522 -35.9(5) . .
K3 N51 C52 C522 61.5(4) . .
N51 C52 C53 C54 -53.5(6) . .
C521 C52 C53 C54 77.2(6) . .
C522 C52 C53 C54 -167.2(4) . .
C52 C53 C54 C55 53.2(6) . .
C53 C54 C55 C56 -52.2(6) . .
C52 N51 C56 C55 -50.8(6) . .
Mg3 N51 C56 C55 154.1(4) . .
K3 N51 C56 C55 54.8(4) . .
C52 N51 C56 C562 -168.8(4) . .
Mg3 N51 C56 C562 36.2(5) . .
K3 N51 C56 C562 -63.1(4) . .
C52 N51 C56 C561 74.7(5) . .
Mg3 N51 C56 C561 -80.4(5) . .
K3 N51 C56 C561 -179.7(3) . .
C54 C55 C56 N51 52.1(6) . .
C54 C55 C56 C562 168.7(4) . .
C54 C55 C56 C561 -77.3(5) . .
C66 N61 C62 C621 167.8(4) . .
Mg1 N61 C62 C621 -37.4(4) 1_655 .
K3 N61 C62 C621 57.8(4) . .
C66 N61 C62 C63 49.4(5) . .
Mg1 N61 C62 C63 -155.8(3) 1_655 .
K3 N61 C62 C63 -60.6(4) . .
C66 N61 C62 C622 -72.9(5) . .
Mg1 N61 C62 C622 81.9(4) 1_655 .
K3 N61 C62 C622 177.2(3) . .
C66 N61 C62 K3 110.0(4) . .
Mg1 N61 C62 K3 -95.3(2) 1_655 .
N51 K3 C62 N61 -141.7(2) . .
C1A K3 C62 N61 50.5(3) 1_655 .
C3A K3 C62 N61 140.3(3) . .
C1B K3 C62 N61 32.6(3) 1_655 .
C63 K3 C62 N61 -124.2(4) . .
Mg1 K3 C62 N61 40.8(2) 1_655 .
Mg3 K3 C62 N61 169.7(2) . .
N61 K3 C62 C621 -124.6(4) . .
N51 K3 C62 C621 93.7(3) . .
C1A K3 C62 C621 -74.1(3) 1_655 .
C3A K3 C62 C621 15.7(3) . .
C1B K3 C62 C621 -91.9(3) 1_655 .
C63 K3 C62 C621 111.3(4) . .
Mg1 K3 C62 C621 -83.8(3) 1_655 .
Mg3 K3 C62 C621 45.2(3) . .
N61 K3 C62 C63 124.2(4) . .
N51 K3 C62 C63 -17.5(4) . .
C1A K3 C62 C63 174.7(3) 1_655 .
C3A K3 C62 C63 -95.6(3) . .
C1B K3 C62 C63 156.8(3) 1_655 .
Mg1 K3 C62 C63 164.9(3) 1_655 .
Mg3 K3 C62 C63 -66.1(3) . .
N61 K3 C62 C622 -15.3(19) . .
N51 K3 C62 C622 -157(2) . .
C1A K3 C62 C622 35(2) 1_655 .
C3A K3 C62 C622 125(2) . .
C1B K3 C62 C622 17(2) 1_655 .
C63 K3 C62 C622 -139(2) . .
Mg1 K3 C62 C622 25(2) 1_655 .
Mg3 K3 C62 C622 154(2) . .
N61 C62 C63 C64 -50.0(6) . .
C621 C62 C63 C64 -169.5(4) . .
C622 C62 C63 C64 75.2(6) . .
K3 C62 C63 C64 -98.0(4) . .
N61 C62 C63 K3 48.1(3) . .
C621 C62 C63 K3 -71.4(3) . .
C622 C62 C63 K3 173.3(4) . .
N61 K3 C63 C64 79.8(3) . .
N51 K3 C63 C64 -83.3(3) . .
C1A K3 C63 C64 104.3(3) 1_655 .
C3A K3 C63 C64 -156.4(3) . .
C1B K3 C63 C64 80.6(4) 1_655 .
C62 K3 C63 C64 110.0(5) . .
Mg1 K3 C63 C64 98.0(3) 1_655 .
Mg3 K3 C63 C64 -118.5(3) . .
N61 K3 C63 C62 -30.2(3) . .
N51 K3 C63 C62 166.7(3) . .
C1A K3 C63 C62 -5.7(3) 1_655 .
C3A K3 C63 C62 93.6(3) . .
C1B K3 C63 C62 -29.4(4) 1_655 .
Mg1 K3 C63 C62 -12.0(3) 1_655 .
Mg3 K3 C63 C62 131.5(3) . .
C62 C63 C64 C65 54.0(6) . .
K3 C63 C64 C65 -25.4(5) . .
C63 C64 C65 C66 -54.2(6) . .
C62 N61 C66 C661 -168.1(4) . .
Mg1 N61 C66 C661 38.1(5) 1_655 .
K3 N61 C66 C661 -61.5(4) . .
C62 N61 C66 C65 -50.7(5) . .
Mg1 N61 C66 C65 155.5(3) 1_655 .
K3 N61 C66 C65 55.9(4) . .
C62 N61 C66 C662 72.0(5) . .
Mg1 N61 C66 C662 -81.8(5) 1_655 .
K3 N61 C66 C662 178.6(3) . .
C64 C65 C66 N61 51.1(5) . .
C64 C65 C66 C661 168.1(4) . .
C64 C65 C66 C662 -75.7(5) . .
