#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104104.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_4104104
loop_
_publ_author_name
'Yanyan Liu'
'Shaoguang Li'
'Xiao-Juan Yang'
'Peiju Yang'
'Biao Wu'
_publ_section_title
;
 Magnesium-Magnesium Bond Stabilized by a Doubly Reduced α-Diimine:
 Synthesis and Structure of [K(THF)3]2[LMg-MgL] (L =
 [(2,6-iPr2C6H3)NC(Me)]22-)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4210
_journal_page_last               4211
_journal_paper_doi               10.1021/ja900568c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C88 H144 K2 Mg2 N4 O8'
_chemical_formula_weight         1512.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.160(3)
_cell_angle_beta                 100.332(3)
_cell_angle_gamma                115.281(2)
_cell_formula_units_Z            1
_cell_length_a                   13.138(2)
_cell_length_b                   13.301(2)
_cell_length_c                   15.464(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2223.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15644
_diffrn_reflns_theta_full        26.13
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.9660
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0633
_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)+(0.1080P)²+1.0366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                5708
_reflns_number_total             8600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900568c_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2223.4(8)
_cod_database_code               4104104
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg Mg 0.00203(8) 0.48324(7) 0.09034(6) 0.0226(2) Uani 1 1 d .
K K -0.19189(6) 0.50515(7) 0.23245(5) 0.0392(2) Uani 1 1 d .
N1 N -0.0871(2) 0.35102(19) 0.13736(15) 0.0243(5) Uani 1 1 d .
N2 N 0.0743(2) 0.58376(19) 0.23296(15) 0.0244(5) Uani 1 1 d .
O1 O -0.3107(2) 0.5729(2) 0.12248(17) 0.0489(6) Uani 1 1 d .
O2 O -0.3856(2) 0.3607(2) 0.27756(18) 0.0516(6) Uani 1 1 d .
O3 O -0.1825(3) 0.6453(3) 0.40215(19) 0.0676(8) Uani 1 1 d .
O4 O -0.2276(11) -0.0587(9) 0.3448(6) 0.309(7) Uani 1 1 d .
C1 C -0.0457(2) 0.3935(2) 0.23804(19) 0.0240(6) Uani 1 1 d .
C2 C 0.0371(2) 0.5127(2) 0.28681(18) 0.0243(6) Uani 1 1 d .
C3 C -0.1104(3) 0.3109(3) 0.2847(2) 0.0333(7) Uani 1 1 d .
H3A H -0.1652 0.2299 0.2363 0.050 Uiso 1 1 calc R
H3B H -0.1558 0.3412 0.3160 0.050 Uiso 1 1 calc R
H3C H -0.0523 0.3079 0.3319 0.050 Uiso 1 1 calc R
C4 C 0.0740(3) 0.5752(3) 0.3931(2) 0.0341(7) Uani 1 1 d .
H4A H 0.1341 0.6599 0.4126 0.051 Uiso 1 1 calc R
H4B H 0.1077 0.5364 0.4252 0.051 Uiso 1 1 calc R
H4C H 0.0041 0.5698 0.4103 0.051 Uiso 1 1 calc R
C5 C -0.1434(3) 0.2270(2) 0.08516(19) 0.0255(6) Uani 1 1 d .
C6 C -0.2553(3) 0.1690(2) 0.0110(2) 0.0287(6) Uani 1 1 d .
C7 C -0.3112(3) 0.0460(3) -0.0409(2) 0.0406(8) Uani 1 1 d .
H7A H -0.3861 0.0078 -0.0897 0.049 Uiso 1 1 calc R
C8 C -0.2611(3) -0.0216(3) -0.0238(3) 0.0503(9) Uani 1 1 d .
H8A H -0.3020 -0.1058 -0.0591 0.060 Uiso 1 1 calc R
C9 C -0.1515(3) 0.0335(3) 0.0447(2) 0.0420(8) Uani 1 1 d .
H9A H -0.1167 -0.0135 0.0557 0.050 Uiso 1 1 calc R
C10 C -0.0897(3) 0.1564(2) 0.0988(2) 0.0308(6) Uani 1 1 d .
C11 C -0.3171(3) 0.2384(3) -0.0074(2) 0.0318(7) Uani 1 1 d .
H11A H -0.2544 0.3251 0.0175 0.038 Uiso 1 1 calc R
C12 C -0.3803(4) 0.2018(4) -0.1121(3) 0.0568(10) Uani 1 1 d .
H12A H -0.3233 0.2096 -0.1466 0.085 Uiso 1 1 calc R
H12B H -0.4130 0.2541 -0.1194 0.085 Uiso 1 1 calc R
H12C H -0.4453 0.1182 -0.1380 0.085 Uiso 1 1 calc R
C13 C -0.4037(4) 0.2274(4) 0.0474(3) 0.0586(10) Uani 1 1 d .
H13A H -0.4430 0.2729 0.0350 0.088 Uiso 1 1 calc R
H13B H -0.3601 0.2597 0.1156 0.088 Uiso 1 1 calc R
H13C H -0.4641 0.1426 0.0270 0.088 Uiso 1 1 calc R
C14 C 0.0382(3) 0.2156(3) 0.1646(2) 0.0342(7) Uani 1 1 d .
H14A H 0.0535 0.2872 0.2182 0.041 Uiso 1 1 calc R
C15 C 0.1247(3) 0.2596(4) 0.1114(3) 0.0563(10) Uani 1 1 d .
H15A H 0.1086 0.3123 0.0843 0.084 Uiso 1 1 calc R
H15B H 0.1140 0.1905 0.0602 0.084 Uiso 1 1 calc R
H15C H 0.2068 0.3042 0.1555 0.084 Uiso 1 1 calc R
C16 C 0.0640(4) 0.1341(4) 0.2069(3) 0.0632(12) Uani 1 1 d .
H16A H 0.0089 0.1058 0.2414 0.095 Uiso 1 1 calc R
H16B H 0.1463 0.1790 0.2507 0.095 Uiso 1 1 calc R
H16C H 0.0533 0.0649 0.1557 0.095 Uiso 1 1 calc R
C17 C 0.1762(3) 0.7004(2) 0.27930(18) 0.0265(6) Uani 1 1 d .
C18 C 0.1673(3) 0.8010(2) 0.2750(2) 0.0283(6) Uani 1 1 d .
C19 C 0.2663(3) 0.9150(3) 0.3198(2) 0.0392(8) Uani 1 1 d .
H19A H 0.2588 0.9820 0.3165 0.047 Uiso 1 1 calc R
C20 C 0.3756(3) 0.9342(3) 0.3692(3) 0.0458(9) Uani 1 1 d .
H20A H 0.4422 1.0133 0.4008 0.055 Uiso 1 1 calc R
C21 C 0.3862(3) 0.8359(3) 0.3717(2) 0.0417(8) Uani 1 1 d .
H21A H 0.4613 0.8484 0.4054 0.050 Uiso 1 1 calc R
C22 C 0.2901(3) 0.7193(3) 0.32628(19) 0.0305(6) Uani 1 1 d .
C23 C 0.0499(3) 0.7889(3) 0.2239(2) 0.0333(7) Uani 1 1 d .
H23A H -0.0102 0.7012 0.1932 0.040 Uiso 1 1 calc R
C24 C 0.0588(3) 0.8384(3) 0.1460(3) 0.0495(9) Uani 1 1 d .
H24A H -0.0186 0.8287 0.1151 0.074 Uiso 1 1 calc R
H24B H 0.0814 0.7946 0.0989 0.074 Uiso 1 1 calc R
H24C H 0.1195 0.9239 0.1736 0.074 Uiso 1 1 calc R
C25 C 0.0042(4) 0.8474(4) 0.2935(3) 0.0586(10) Uani 1 1 d .
H25A H -0.0714 0.8381 0.2587 0.088 Uiso 1 1 calc R
H25B H 0.0631 0.9331 0.3272 0.088 Uiso 1 1 calc R
H25C H -0.0085 0.8087 0.3396 0.088 Uiso 1 1 calc R
C26 C 0.3115(3) 0.6147(3) 0.3216(2) 0.0340(7) Uani 1 1 d .
H26A H 0.2328 0.5422 0.3069 0.041 Uiso 1 1 calc R
C27 C 0.3590(4) 0.5887(3) 0.2395(3) 0.0511(9) Uani 1 1 d .
H27A H 0.3037 0.5755 0.1805 0.077 Uiso 1 1 calc R
H27B H 0.3659 0.5167 0.2324 0.077 Uiso 1 1 calc R
H27C H 0.4376 0.6574 0.2533 0.077 Uiso 1 1 calc R
C28 C 0.3957(4) 0.6341(4) 0.4131(3) 0.0600(11) Uani 1 1 d .
H28A H 0.3649 0.6509 0.4651 0.090 Uiso 1 1 calc R
H28B H 0.4748 0.7023 0.4274 0.090 Uiso 1 1 calc R
H28C H 0.4017 0.5616 0.4059 0.090 Uiso 1 1 calc R
C29 C -0.3035(4) 0.5643(4) 0.0294(3) 0.0542(10) Uani 1 1 d .
H29A H -0.3516 0.4796 -0.0160 0.065 Uiso 1 1 calc R
H29B H -0.2197 0.5955 0.0310 0.065 Uiso 1 1 calc R
C30 C -0.3521(4) 0.6392(4) 0.0006(3) 0.0565(10) Uani 1 1 d .
H30A H -0.3121 0.6762 -0.0402 0.068 Uiso 1 1 calc R
H30B H -0.4392 0.5904 -0.0334 0.068 Uiso 1 1 calc R
C31 C -0.3239(4) 0.7314(4) 0.0929(3) 0.0607(11) Uani 1 1 d .
H31A H -0.3784 0.7646 0.0884 0.073 Uiso 1 1 calc R
H31B H -0.2404 0.7980 0.1154 0.073 Uiso 1 1 calc R
C32 C -0.3424(4) 0.6626(3) 0.1577(3) 0.0504(9) Uani 1 1 d .
H32A H -0.2907 0.7166 0.2242 0.060 Uiso 1 1 calc R
H32B H -0.4267 0.6247 0.1553 0.060 Uiso 1 1 calc R
C33 C -0.2059(6) 0.7406(5) 0.4330(4) 0.0953(18) Uani 1 1 d .
H33A H -0.2789 0.7243 0.3864 0.114 Uiso 1 1 calc R
H33B H -0.1384 0.8166 0.4383 0.114 Uiso 1 1 calc R
C34 C -0.2219(7) 0.7515(7) 0.5253(4) 0.112(2) Uani 1 1 d .
H34A H -0.2976 0.7509 0.5247 0.134 Uiso 1 1 calc R
H34B H -0.1549 0.8269 0.5759 0.134 Uiso 1 1 calc R
C35 C -0.2243(8) 0.6458(6) 0.5405(4) 0.126(3) Uani 1 1 d .
H35A H -0.1758 0.6691 0.6067 0.151 Uiso 1 1 calc R
H35B H -0.3072 0.5842 0.5287 0.151 Uiso 1 1 calc R
C36 C -0.1759(5) 0.5995(5) 0.4754(3) 0.0746(13) Uani 1 1 d .
H36A H -0.0919 0.6252 0.5084 0.089 Uiso 1 1 calc R
H36B H -0.2222 0.5105 0.4480 0.089 Uiso 1 1 calc R
C37 C -0.4756(4) 0.3917(4) 0.2639(3) 0.0612(11) Uani 1 1 d .
H37A H -0.5234 0.3567 0.1957 0.073 Uiso 1 1 calc R
H37B H -0.4401 0.4801 0.2871 0.073 Uiso 1 1 calc R
C38 C -0.5519(4) 0.3413(4) 0.3198(3) 0.0658(12) Uani 1 1 d .
H38A H -0.6341 0.3254 0.2932 0.079 Uiso 1 1 calc R
H38B H -0.5176 0.3964 0.3874 0.079 Uiso 1 1 calc R
C39 C -0.5500(4) 0.2266(4) 0.3087(3) 0.0603(11) Uani 1 1 d .
H39A H -0.6158 0.1590 0.2518 0.072 Uiso 1 1 calc R
H39B H -0.5570 0.2062 0.3654 0.072 Uiso 1 1 calc R
C40 C -0.4299(4) 0.2539(4) 0.2981(3) 0.0582(10) Uani 1 1 d .
H40A H -0.3742 0.2666 0.3575 0.070 Uiso 1 1 calc R
H40B H -0.4384 0.1861 0.2457 0.070 Uiso 1 1 calc R
C41 C -0.1635(13) 0.0229(10) 0.4219(10) 0.298(11) Uani 1 1 d .
H41A H -0.0826 0.0682 0.4191 0.357 Uiso 1 1 calc R
H41B H -0.1570 -0.0120 0.4705 0.357 Uiso 1 1 calc R
C42 C -0.2914(10) -0.0265(8) 0.2969(5) 0.170(4) Uani 1 1 d .
H42A H -0.3733 -0.0951 0.2610 0.204 Uiso 1 1 calc R
H42B H -0.2549 0.0029 0.2514 0.204 Uiso 1 1 calc R
C43 C -0.2940(7) 0.0708(8) 0.3678(9) 0.157(4) Uani 1 1 d .
H43A H -0.2744 0.1418 0.3504 0.188 Uiso 1 1 calc R
H43B H -0.3714 0.0431 0.3793 0.188 Uiso 1 1 calc R
C44 C -0.1998(14) 0.0928(10) 0.4468(6) 0.220(6) Uani 1 1 d .
H44A H -0.1335 0.1766 0.4694 0.264 Uiso 1 1 calc R
H44B H -0.2300 0.0819 0.4998 0.264 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 Mg N1 81.47(9) . .
N2 Mg Mg 139.30(8) . 2_565
N1 Mg Mg 138.61(8) . 2_565
N2 Mg K 59.41(7) . .
N1 Mg K 57.78(7) . .
Mg Mg K 127.90(5) 2_565 .
O1 K O3 96.24(9) . .
O1 K O2 96.48(8) . .
O3 K O2 73.13(9) . .
O1 K C1 144.20(8) . .
O3 K C1 117.74(9) . .
O2 K C1 103.59(8) . .
O1 K C2 141.34(8) . .
O3 K C2 101.14(9) . .
O2 K C2 121.51(8) . .
C1 K C2 27.23(7) . .
O1 K N1 118.03(7) . .
O3 K N1 144.50(8) . .
O2 K N1 109.31(7) . .
C1 K N1 26.85(7) . .
C2 K N1 46.16(7) . .
O1 K N2 115.23(7) . .
O3 K N2 108.71(8) . .
O2 K N2 147.41(7) . .
C1 K N2 45.64(7) . .
C2 K N2 26.19(6) . .
N1 K N2 49.96(6) . .
O1 K C3 155.13(8) . .
O3 K C3 105.04(8) . .
O2 K C3 77.97(7) . .
C1 K C3 26.15(7) . .
C2 K C3 46.52(7) . .
N1 K C3 44.93(6) . .
N2 K C3 70.09(6) . .
O1 K C4 148.57(8) . .
O3 K C4 76.02(9) . .
O2 K C4 109.76(8) . .
C1 K C4 45.73(7) . .
C2 K C4 25.39(7) . .
N1 K C4 69.87(7) . .
N2 K C4 43.88(6) . .
C3 K C4 52.28(7) . .
O1 K C13 78.56(9) . .
O3 K C13 136.71(9) . .
O2 K C13 64.99(8) . .
C1 K C13 83.46(9) . .
C2 K C13 109.47(8) . .
N1 K C13 64.80(8) . .
N2 K C13 112.32(7) . .
C3 K C13 77.15(9) . .
C4 K C13 127.80(8) . .
O1 K Mg 96.52(6) . .
O3 K Mg 141.03(7) . .
O2 K Mg 141.09(6) . .
C1 K Mg 50.11(5) . .
C2 K Mg 49.91(5) . .
N1 K Mg 33.63(4) . .
N2 K Mg 33.44(4) . .
C3 K Mg 74.94(5) . .
C4 K Mg 73.99(6) . .
C13 K Mg 82.00(6) . .
C5 N1 C1 118.6(2) . .
C5 N1 Mg 125.47(17) . .
C1 N1 Mg 111.32(16) . .
C5 N1 K 129.75(17) . .
C1 N1 K 66.92(14) . .
Mg N1 K 88.59(8) . .
C2 N2 C17 118.6(2) . .
C2 N2 Mg 111.95(16) . .
C17 N2 Mg 126.77(17) . .
C2 N2 K 66.30(14) . .
C17 N2 K 127.28(17) . .
Mg N2 K 87.15(8) . .
C32 O1 C29 109.2(3) . .
C32 O1 K 124.5(2) . .
C29 O1 K 121.3(2) . .
C37 O2 C40 108.7(3) . .
C37 O2 K 111.1(2) . .
C40 O2 K 139.5(2) . .
C33 O3 C36 108.2(3) . .
C33 O3 K 136.0(3) . .
C36 O3 K 114.3(2) . .
C41 O4 C42 109.2(8) . .
C2 C1 N1 117.5(2) . .
C2 C1 C3 123.6(2) . .
N1 C1 C3 118.0(2) . .
C2 C1 K 77.83(16) . .
N1 C1 K 86.22(15) . .
C3 C1 K 96.45(17) . .
C1 C2 N2 117.4(2) . .
C1 C2 C4 123.4(2) . .
N2 C2 C4 118.4(2) . .
C1 C2 K 74.93(16) . .
N2 C2 K 87.52(15) . .
C4 C2 K 98.47(18) . .
C1 C3 K 57.39(14) . .
C1 C3 H3A 109.5 . .
K C3 H3A 108.8 . .
C1 C3 H3B 109.5 . .
K C3 H3B 55.4 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
K C3 H3C 141.7 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 K 56.14(15) . .
C2 C4 H4A 109.5 . .
K C4 H4A 110.9 . .
C2 C4 H4B 109.5 . .
K C4 H4B 139.6 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
K C4 H4C 55.8 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N1 C5 C6 119.4(2) . .
N1 C5 C10 122.6(3) . .
C6 C5 C10 117.8(2) . .
C7 C6 C5 119.5(3) . .
C7 C6 C11 119.8(3) . .
C5 C6 C11 120.6(2) . .
C8 C7 C6 121.9(3) . .
C8 C7 H7A 119.0 . .
C6 C7 H7A 119.0 . .
C7 C8 C9 119.3(3) . .
C7 C8 H8A 120.3 . .
C9 C8 H8A 120.3 . .
C8 C9 C10 122.0(3) . .
C8 C9 H9A 119.0 . .
C10 C9 H9A 119.0 . .
C9 C10 C5 119.3(3) . .
C9 C10 C14 119.7(3) . .
C5 C10 C14 120.8(2) . .
C6 C11 C13 110.3(3) . .
C6 C11 C12 113.6(3) . .
C13 C11 C12 110.3(3) . .
C6 C11 H11A 107.4 . .
C13 C11 H11A 107.4 . .
C12 C11 H11A 107.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 K 91.5(2) . .
C11 C13 H13A 109.5 . .
K C13 H13A 82.7 . .
C11 C13 H13B 109.5 . .
K C13 H13B 40.6 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
K C13 H13C 149.3 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C10 C14 C16 113.9(3) . .
C10 C14 C15 109.7(3) . .
C16 C14 C15 109.2(3) . .
C10 C14 H14A 107.9 . .
C16 C14 H14A 107.9 . .
C15 C14 H14A 107.9 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 N2 119.8(3) . .
C18 C17 C22 118.2(3) . .
N2 C17 C22 122.0(2) . .
C19 C18 C17 120.1(3) . .
C19 C18 C23 118.1(3) . .
C17 C18 C23 121.8(2) . .
C20 C19 C18 121.9(3) . .
C20 C19 H19A 119.1 . .
C18 C19 H19A 119.1 . .
C19 C20 C21 118.6(3) . .
C19 C20 H20A 120.7 . .
C21 C20 H20A 120.7 . .
C20 C21 C22 121.8(3) . .
C20 C21 H21A 119.1 . .
C22 C21 H21A 119.1 . .
C21 C22 C17 119.3(3) . .
C21 C22 C26 119.0(3) . .
C17 C22 C26 121.5(2) . .
C24 C23 C18 112.3(3) . .
C24 C23 C25 110.7(3) . .
C18 C23 C25 111.3(3) . .
C24 C23 H23A 107.4 . .
C18 C23 H23A 107.4 . .
C25 C23 H23A 107.4 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C28 C26 C22 114.0(3) . .
C28 C26 C27 110.0(3) . .
C22 C26 C27 109.1(3) . .
C28 C26 H26A 107.8 . .
C22 C26 H26A 107.8 . .
C27 C26 H26A 107.8 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O1 C29 C30 106.1(3) . .
O1 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O1 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C31 C30 C29 102.8(3) . .
C31 C30 H30A 111.2 . .
C29 C30 H30A 111.2 . .
C31 C30 H30B 111.2 . .
C29 C30 H30B 111.2 . .
H30A C30 H30B 109.1 . .
C30 C31 C32 103.1(3) . .
C30 C31 H31A 111.1 . .
C32 C31 H31A 111.1 . .
C30 C31 H31B 111.1 . .
C32 C31 H31B 111.1 . .
H31A C31 H31B 109.1 . .
O1 C32 C31 105.2(3) . .
O1 C32 H32A 110.7 . .
C31 C32 H32A 110.7 . .
O1 C32 H32B 110.7 . .
C31 C32 H32B 110.7 . .
H32A C32 H32B 108.8 . .
O3 C33 C34 108.9(4) . .
O3 C33 H33A 109.9 . .
C34 C33 H33A 109.9 . .
O3 C33 H33B 109.9 . .
C34 C33 H33B 109.9 . .
H33A C33 H33B 108.3 . .
C33 C34 C35 104.7(5) . .
C33 C34 H34A 110.8 . .
C35 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
C35 C34 H34B 110.8 . .
H34A C34 H34B 108.9 . .
C36 C35 C34 107.1(4) . .
C36 C35 H35A 110.3 . .
C34 C35 H35A 110.3 . .
C36 C35 H35B 110.3 . .
C34 C35 H35B 110.3 . .
H35A C35 H35B 108.6 . .
O3 C36 C35 107.6(5) . .
O3 C36 H36A 110.2 . .
C35 C36 H36A 110.2 . .
O3 C36 H36B 110.2 . .
C35 C36 H36B 110.2 . .
H36A C36 H36B 108.5 . .
O2 C37 C38 106.0(3) . .
O2 C37 H37A 110.5 . .
C38 C37 H37A 110.5 . .
O2 C37 H37B 110.5 . .
C38 C37 H37B 110.5 . .
H37A C37 H37B 108.7 . .
C37 C38 C39 102.4(4) . .
C37 C38 H38A 111.3 . .
C39 C38 H38A 111.3 . .
C37 C38 H38B 111.3 . .
C39 C38 H38B 111.3 . .
H38A C38 H38B 109.2 . .
C38 C39 C40 103.7(3) . .
C38 C39 H39A 111.0 . .
C40 C39 H39A 111.0 . .
C38 C39 H39B 111.0 . .
C40 C39 H39B 111.0 . .
H39A C39 H39B 109.0 . .
O2 C40 C39 107.1(3) . .
O2 C40 H40A 110.3 . .
C39 C40 H40A 110.3 . .
O2 C40 H40B 110.3 . .
C39 C40 H40B 110.3 . .
H40A C40 H40B 108.5 . .
O4 C41 C44 113.6(10) . .
O4 C41 H41A 108.8 . .
C44 C41 H41A 108.8 . .
O4 C41 H41B 108.8 . .
C44 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
O4 C42 C43 106.0(7) . .
O4 C42 H42A 110.5 . .
C43 C42 H42A 110.5 . .
O4 C42 H42B 110.5 . .
C43 C42 H42B 110.5 . .
H42A C42 H42B 108.7 . .
C44 C43 C42 97.1(6) . .
C44 C43 H43A 112.3 . .
C42 C43 H43A 112.3 . .
C44 C43 H43B 112.3 . .
C42 C43 H43B 112.3 . .
H43A C43 H43B 109.9 . .
C41 C44 C43 109.5(8) . .
C41 C44 H44A 109.8 . .
C43 C44 H44A 109.8 . .
C41 C44 H44B 109.8 . .
C43 C44 H44B 109.8 . .
H44A C44 H44B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg N2 2.043(2) .
Mg N1 2.051(2) .
Mg Mg 2.9370(18) 2_565
Mg K 3.7031(12) .
K O1 2.681(2) .
K O3 2.740(3) .
K O2 2.795(2) .
K C1 2.889(3) .
K C2 2.925(3) .
K N1 3.134(2) .
K N2 3.192(2) .
K C3 3.408(3) .
K C4 3.484(3) .
K C13 3.523(5) .
N1 C5 1.403(3) .
N1 C1 1.419(3) .
N2 C2 1.410(3) .
N2 C17 1.419(3) .
O1 C32 1.436(4) .
O1 C29 1.437(4) .
O2 C37 1.409(5) .
O2 C40 1.434(4) .
O3 C33 1.414(6) .
O3 C36 1.425(5) .
O4 C41 1.221(10) .
O4 C42 1.299(10) .
C1 C2 1.369(4) .
C1 C3 1.512(4) .
C2 C4 1.510(4) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C6 1.427(4) .
C5 C10 1.427(4) .
C6 C7 1.391(4) .
C6 C11 1.511(4) .
C7 C8 1.370(5) .
C7 H7A 0.9500 .
C8 C9 1.371(5) .
C8 H8A 0.9500 .
C9 C10 1.392(4) .
C9 H9A 0.9500 .
C10 C14 1.522(4) .
C11 C13 1.518(5) .
C11 C12 1.520(4) .
C11 H11A 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C16 1.524(4) .
C14 C15 1.526(5) .
C14 H14A 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.409(4) .
C17 C22 1.423(4) .
C18 C19 1.384(4) .
C18 C23 1.520(4) .
C19 C20 1.379(5) .
C19 H19A 0.9500 .
C20 C21 1.383(5) .
C20 H20A 0.9500 .
C21 C22 1.390(4) .
C21 H21A 0.9500 .
C22 C26 1.520(4) .
C23 C24 1.516(4) .
C23 C25 1.523(5) .
C23 H23A 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C28 1.515(5) .
C26 C27 1.535(4) .
C26 H26A 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.506(5) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.478(6) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.510(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.458(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.474(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.427(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.498(6) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.503(6) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.511(6) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C44 1.223(14) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.479(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.439(13) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
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
N2 Mg K O1 127.26(9) .
N1 Mg K O1 -133.02(10) .
Mg Mg K O1 -3.74(8) 2_565
N2 Mg K O3 18.89(13) .
N1 Mg K O3 118.61(13) .
Mg Mg K O3 -112.10(11) 2_565
N2 Mg K O2 -123.94(12) .
N1 Mg K O2 -24.22(12) .
Mg Mg K O2 105.06(10) 2_565
N2 Mg K C1 -67.17(10) .
N1 Mg K C1 32.55(10) .
Mg Mg K C1 161.84(9) 2_565
N2 Mg K C2 -31.38(10) .
N1 Mg K C2 68.34(10) .
Mg Mg K C2 -162.37(9) 2_565
N2 Mg K N1 -99.72(11) .
Mg Mg K N1 129.28(10) 2_565
N1 Mg K N2 99.72(11) .
Mg Mg K N2 -130.99(10) 2_565
N2 Mg K C3 -76.55(9) .
N1 Mg K C3 23.17(9) .
Mg Mg K C3 152.46(8) 2_565
N2 Mg K C4 -22.14(9) .
N1 Mg K C4 77.59(9) .
Mg Mg K C4 -153.13(8) 2_565
N2 Mg K C13 -155.32(10) .
N1 Mg K C13 -55.60(10) .
Mg Mg K C13 73.69(8) 2_565
N2 Mg N1 C5 -160.8(2) .
Mg Mg N1 C5 27.6(3) 2_565
K Mg N1 C5 140.2(2) .
N2 Mg N1 C1 -5.41(18) .
Mg Mg N1 C1 -177.03(15) 2_565
K Mg N1 C1 -64.50(16) .
N2 Mg N1 K 59.09(8) .
Mg Mg N1 K -112.53(11) 2_565
O1 K N1 C5 -81.9(2) .
O3 K N1 C5 114.7(2) .
O2 K N1 C5 26.9(2) .
C1 K N1 C5 108.8(3) .
C2 K N1 C5 142.4(2) .
N2 K N1 C5 177.5(2) .
C3 K N1 C5 75.3(2) .
C4 K N1 C5 131.6(2) .
C13 K N1 C5 -21.8(2) .
Mg K N1 C5 -137.3(2) .
O1 K N1 C1 169.32(15) .
O3 K N1 C1 5.9(2) .
O2 K N1 C1 -81.90(15) .
C2 K N1 C1 33.65(14) .
N2 K N1 C1 68.75(15) .
C3 K N1 C1 -33.51(15) .
C4 K N1 C1 22.76(14) .
C13 K N1 C1 -130.61(16) .
Mg K N1 C1 113.94(17) .
O1 K N1 Mg 55.38(10) .
O3 K N1 Mg -108.03(14) .
O2 K N1 Mg 164.15(8) .
C1 K N1 Mg -113.94(17) .
C2 K N1 Mg -80.29(10) .
N2 K N1 Mg -45.19(7) .
C3 K N1 Mg -147.45(12) .
C4 K N1 Mg -91.18(9) .
C13 K N1 Mg 115.45(10) .
N1 Mg N2 C2 5.51(18) .
Mg Mg N2 C2 177.01(15) 2_565
K Mg N2 C2 63.00(17) .
N1 Mg N2 C17 166.5(2) .
Mg Mg N2 C17 -22.0(3) 2_565
K Mg N2 C17 -136.0(2) .
N1 Mg N2 K -57.48(8) .
Mg Mg N2 K 114.02(11) 2_565
O1 K N2 C2 -176.45(15) .
O3 K N2 C2 76.91(16) .
O2 K N2 C2 -10.9(2) .
C1 K N2 C2 -33.96(15) .
N1 K N2 C2 -70.04(15) .
C3 K N2 C2 -22.81(14) .
C4 K N2 C2 32.99(14) .
C13 K N2 C2 -88.95(16) .
Mg K N2 C2 -115.51(17) .
O1 K N2 C17 74.7(2) .
O3 K N2 C17 -31.9(2) .
O2 K N2 C17 -119.7(2) .
C1 K N2 C17 -142.8(2) .
C2 K N2 C17 -108.8(3) .
N1 K N2 C17 -178.9(2) .
C3 K N2 C17 -131.6(2) .
C4 K N2 C17 -75.8(2) .
C13 K N2 C17 162.2(2) .
Mg K N2 C17 135.7(2) .
O1 K N2 Mg -60.94(10) .
O3 K N2 Mg -167.59(8) .
O2 K N2 Mg 104.65(14) .
C1 K N2 Mg 81.55(10) .
C2 K N2 Mg 115.51(17) .
N1 K N2 Mg 45.47(7) .
C3 K N2 Mg 92.70(9) .
C4 K N2 Mg 148.49(12) .
C13 K N2 Mg 26.55(10) .
O3 K O1 C32 3.7(3) .
O2 K O1 C32 77.4(3) .
C1 K O1 C32 -158.4(2) .
C2 K O1 C32 -112.9(3) .
N1 K O1 C32 -166.7(2) .
N2 K O1 C32 -110.3(3) .
C3 K O1 C32 152.7(2) .
C4 K O1 C32 -69.6(3) .
C13 K O1 C32 140.2(3) .
Mg K O1 C32 -139.3(3) .
O3 K O1 C29 156.0(3) .
O2 K O1 C29 -130.3(3) .
C1 K O1 C29 -6.1(3) .
C2 K O1 C29 39.4(3) .
N1 K O1 C29 -14.4(3) .
N2 K O1 C29 42.0(3) .
C3 K O1 C29 -55.0(3) .
C4 K O1 C29 82.7(3) .
C13 K O1 C29 -67.5(3) .
Mg K O1 C29 12.9(3) .
O1 K O2 C37 -20.9(3) .
O3 K O2 C37 73.7(3) .
C1 K O2 C37 -171.0(3) .
C2 K O2 C37 166.6(2) .
N1 K O2 C37 -143.6(2) .
N2 K O2 C37 172.2(2) .
C3 K O2 C37 -176.3(3) .
C4 K O2 C37 141.5(2) .
C13 K O2 C37 -95.0(3) .
Mg K O2 C37 -129.7(2) .
O1 K O2 C40 147.9(4) .
O3 K O2 C40 -117.6(4) .
C1 K O2 C40 -2.3(4) .
C2 K O2 C40 -24.6(4) .
N1 K O2 C40 25.1(4) .
N2 K O2 C40 -19.0(4) .
C3 K O2 C40 -7.6(3) .
C4 K O2 C40 -49.7(4) .
C13 K O2 C40 73.7(4) .
Mg K O2 C40 39.0(4) .
O1 K O3 C33 -11.8(5) .
O2 K O3 C33 -106.7(5) .
C1 K O3 C33 156.5(5) .
C2 K O3 C33 133.5(5) .
N1 K O3 C33 153.5(5) .
N2 K O3 C33 107.5(5) .
C3 K O3 C33 -178.8(5) .
C4 K O3 C33 137.2(5) .
C13 K O3 C33 -91.7(5) .
Mg K O3 C33 96.7(5) .
O1 K O3 C36 152.6(3) .
O2 K O3 C36 57.7(3) .
C1 K O3 C36 -39.1(3) .
C2 K O3 C36 -62.1(3) .
N1 K O3 C36 -42.1(4) .
N2 K O3 C36 -88.1(3) .
C3 K O3 C36 -14.5(3) .
C4 K O3 C36 -58.4(3) .
C13 K O3 C36 72.6(3) .
Mg K O3 C36 -99.0(3) .
C5 N1 C1 C2 161.8(2) .
Mg N1 C1 C2 4.6(3) .
K N1 C1 C2 -74.2(2) .
C5 N1 C1 C3 -28.7(4) .
Mg N1 C1 C3 174.1(2) .
K N1 C1 C3 95.3(2) .
C5 N1 C1 K -124.0(2) .
Mg N1 C1 K 78.75(13) .
O1 K C1 C2 102.90(19) .
O3 K C1 C2 -56.98(18) .
O2 K C1 C2 -134.85(15) .
N1 K C1 C2 119.1(2) .
N2 K C1 C2 32.59(14) .
C3 K C1 C2 -123.0(2) .
C4 K C1 C2 -30.36(14) .
C13 K C1 C2 162.89(16) .
Mg K C1 C2 77.87(15) .
O1 K C1 N1 -16.2(2) .
O3 K C1 N1 -176.13(14) .
O2 K C1 N1 106.00(14) .
C2 K C1 N1 -119.1(2) .
N2 K C1 N1 -86.55(15) .
C3 K C1 N1 117.8(2) .
C4 K C1 N1 -149.51(18) .
C13 K C1 N1 43.74(14) .
Mg K C1 N1 -41.28(12) .
O1 K C1 C3 -134.05(18) .
O3 K C1 C3 66.07(19) .
O2 K C1 C3 -11.80(18) .
C2 K C1 C3 123.0(2) .
N1 K C1 C3 -117.8(2) .
N2 K C1 C3 155.6(2) .
C4 K C1 C3 92.69(19) .
C13 K C1 C3 -74.06(17) .
Mg K C1 C3 -159.08(19) .
N1 C1 C2 N2 0.1(4) .
C3 C1 C2 N2 -168.7(2) .
K C1 C2 N2 -79.0(2) .
N1 C1 C2 C4 169.5(3) .
C3 C1 C2 C4 0.6(4) .
K C1 C2 C4 90.3(3) .
N1 C1 C2 K 79.2(2) .
C3 C1 C2 K -89.7(3) .
C17 N2 C2 C1 -167.5(2) .
Mg N2 C2 C1 -4.8(3) .
K N2 C2 C1 71.6(2) .
C17 N2 C2 C4 22.6(4) .
Mg N2 C2 C4 -174.7(2) .
K N2 C2 C4 -98.3(2) .
C17 N2 C2 K 120.9(2) .
Mg N2 C2 K -76.38(13) .
O1 K C2 C1 -114.10(17) .
O3 K C2 C1 130.85(16) .
O2 K C2 C1 53.93(18) .
N1 K C2 C1 -33.16(14) .
N2 K C2 C1 -119.2(2) .
C3 K C2 C1 30.61(14) .
C4 K C2 C1 122.4(2) .
C13 K C2 C1 -18.06(17) .
Mg K C2 C1 -78.68(15) .
O1 K C2 N2 5.1(2) .
O3 K C2 N2 -109.91(15) .
O2 K C2 N2 173.16(13) .
C1 K C2 N2 119.2(2) .
N1 K C2 N2 86.08(15) .
C3 K C2 N2 149.85(18) .
C4 K C2 N2 -118.3(2) .
C13 K C2 N2 101.18(15) .
Mg K C2 N2 40.56(12) .
O1 K C2 C4 123.49(17) .
O3 K C2 C4 8.44(18) .
O2 K C2 C4 -68.49(18) .
C1 K C2 C4 -122.4(2) .
N1 K C2 C4 -155.6(2) .
N2 K C2 C4 118.3(2) .
C3 K C2 C4 -91.81(18) .
C13 K C2 C4 -140.48(16) .
Mg K C2 C4 158.90(19) .
C2 C1 C3 K 79.7(3) .
N1 C1 C3 K -89.1(2) .
O1 K C3 C1 89.0(2) .
O3 K C3 C1 -123.10(17) .
O2 K C3 C1 168.27(18) .
C2 K C3 C1 -31.91(16) .
N1 K C3 C1 34.45(15) .
N2 K C3 C1 -18.28(16) .
C4 K C3 C1 -64.72(17) .
C13 K C3 C1 101.52(18) .
Mg K C3 C1 16.48(15) .
C1 C2 C4 K -77.5(3) .
N2 C2 C4 K 91.8(2) .
O1 K C4 C2 -92.6(2) .
O3 K C4 C2 -171.47(18) .
O2 K C4 C2 122.56(17) .
C1 K C4 C2 32.65(15) .
N1 K C4 C2 18.52(15) .
N2 K C4 C2 -34.08(15) .
C3 K C4 C2 66.47(17) .
C13 K C4 C2 49.4(2) .
Mg K C4 C2 -16.65(15) .
C1 N1 C5 C6 130.5(3) .
Mg N1 C5 C6 -75.8(3) .
K N1 C5 C6 47.8(3) .
C1 N1 C5 C10 -53.7(4) .
Mg N1 C5 C10 100.0(3) .
K N1 C5 C10 -136.4(2) .
N1 C5 C6 C7 179.9(3) .
C10 C5 C6 C7 3.9(4) .
N1 C5 C6 C11 -3.9(4) .
C10 C5 C6 C11 -179.9(2) .
C5 C6 C7 C8 -0.8(5) .
C11 C6 C7 C8 -177.0(3) .
C6 C7 C8 C9 -1.7(6) .
C7 C8 C9 C10 0.9(6) .
C8 C9 C10 C5 2.3(5) .
C8 C9 C10 C14 -172.0(3) .
N1 C5 C10 C9 179.5(3) .
C6 C5 C10 C9 -4.6(4) .
N1 C5 C10 C14 -6.2(4) .
C6 C5 C10 C14 169.6(3) .
C7 C6 C11 C13 83.4(4) .
C5 C6 C11 C13 -92.7(3) .
C7 C6 C11 C12 -41.1(4) .
C5 C6 C11 C12 142.8(3) .
C6 C11 C13 K 97.1(2) .
C12 C11 C13 K -136.5(2) .
O1 K C13 C11 92.8(2) .
O3 K C13 C11 179.73(17) .
O2 K C13 C11 -164.4(2) .
C1 K C13 C11 -56.10(19) .
C2 K C13 C11 -47.9(2) .
N1 K C13 C11 -35.91(18) .
N2 K C13 C11 -20.0(2) .
C3 K C13 C11 -81.9(2) .
C4 K C13 C11 -68.1(2) .
Mg K C13 C11 -5.58(18) .
C9 C10 C14 C16 -32.2(4) .
C5 C10 C14 C16 153.5(3) .
C9 C10 C14 C15 90.5(4) .
C5 C10 C14 C15 -83.8(3) .
C2 N2 C17 C18 -124.3(3) .
Mg N2 C17 C18 75.8(3) .
K N2 C17 C18 -43.6(3) .
C2 N2 C17 C22 59.2(3) .
Mg N2 C17 C22 -100.7(3) .
K N2 C17 C22 139.9(2) .
N2 C17 C18 C19 -179.8(3) .
C22 C17 C18 C19 -3.2(4) .
N2 C17 C18 C23 1.7(4) .
C22 C17 C18 C23 178.3(3) .
C17 C18 C19 C20 0.3(5) .
C23 C18 C19 C20 178.8(3) .
C18 C19 C20 C21 1.5(5) .
C19 C20 C21 C22 -0.2(5) .
C20 C21 C22 C17 -2.8(5) .
C20 C21 C22 C26 172.5(3) .
C18 C17 C22 C21 4.4(4) .
N2 C17 C22 C21 -179.0(3) .
C18 C17 C22 C26 -170.8(3) .
N2 C17 C22 C26 5.8(4) .
C19 C18 C23 C24 59.3(4) .
C17 C18 C23 C24 -122.2(3) .
C19 C18 C23 C25 -65.5(4) .
C17 C18 C23 C25 113.0(3) .
C21 C22 C26 C28 41.9(4) .
C17 C22 C26 C28 -142.9(3) .
C21 C22 C26 C27 -81.5(4) .
C17 C22 C26 C27 93.7(3) .
C32 O1 C29 C30 -9.0(4) .
K O1 C29 C30 -165.1(2) .
O1 C29 C30 C31 28.8(4) .
C29 C30 C31 C32 -36.6(4) .
C29 O1 C32 C31 -14.1(4) .
K O1 C32 C31 141.0(2) .
C30 C31 C32 O1 31.9(4) .
C36 O3 C33 C34 -3.5(7) .
K O3 C33 C34 161.5(4) .
O3 C33 C34 C35 -8.2(8) .
C33 C34 C35 C36 16.7(9) .
C33 O3 C36 C35 14.2(6) .
K O3 C36 C35 -154.4(4) .
C34 C35 C36 O3 -19.3(8) .
C40 O2 C37 C38 26.5(4) .
K O2 C37 C38 -161.2(3) .
O2 C37 C38 C39 -35.2(4) .
C37 C38 C39 C40 29.9(4) .
C37 O2 C40 C39 -6.9(4) .
K O2 C40 C39 -175.8(2) .
C38 C39 C40 O2 -15.2(4) .
C42 O4 C41 C44 22(2) .
C41 O4 C42 C43 -21.6(18) .
O4 C42 C43 C44 13.3(13) .
O4 C41 C44 C43 -12(2) .
C42 C43 C44 C41 -1.6(16) .
