#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:05:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132516.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_7132516
loop_
_publ_author_name
'Mondal, Rahul'
'Evans, Matthew J.'
'Nguyen, Dat T.'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Steric control of Mg-Mg bond formation vs. N₂
 activation in the reduction of bulky magnesium diamide complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1039/d3cc05787a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C113 H168 K2 Mg2 N4 O2'
_chemical_formula_weight         1741.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.560(2)
_cell_angle_beta                 105.430(2)
_cell_angle_gamma                92.826(2)
_cell_formula_units_Z            2
_cell_length_a                   17.4631(4)
_cell_length_b                   18.2690(3)
_cell_length_c                   19.2800(3)
_cell_measurement_reflns_used    37663
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      79.4330
_cell_measurement_theta_min      4.0670
_cell_volume                     5749.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            82755
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.578
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.161
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1350
_refine_ls_number_reflns         24135
_refine_ls_number_restraints     712
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1231P)²+9.7564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2554
_refine_ls_wR_factor_ref         0.2782
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18586
_reflns_number_total             24135
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05787a2.cif
_cod_data_source_block           cj1631
_cod_depositor_comments
'Adding full bibliography for 7132515--7132520.cif.'
_cod_database_code               7132516
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.53877(5) 0.57576(4) 0.21865(4) 0.03899(18) Uani 1 1 d . . . . .
K2 K 0.87749(5) 0.78919(5) 0.44210(5) 0.0455(2) Uani 1 1 d . . . . .
Mg1 Mg 0.63867(6) 0.72906(6) 0.35166(6) 0.0299(2) Uani 1 1 d . . . . .
Mg2 Mg 0.77224(6) 0.66522(6) 0.28228(6) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.53853(12) 0.66420(12) 0.36834(11) 0.0289(4) Uani 1 1 d . . . . .
O2 O 0.89201(13) 0.64433(13) 0.34161(13) 0.0332(5) Uani 1 1 d . . . . .
N1 N 0.53177(16) 0.75023(15) 0.27452(15) 0.0307(5) Uani 1 1 d . . . . .
N2 N 0.66416(15) 0.74712(15) 0.46835(14) 0.0303(5) Uani 1 1 d . . . . .
N3 N 0.77090(15) 0.54639(15) 0.25497(15) 0.0301(5) Uani 1 1 d . . . . .
N4 N 0.85389(17) 0.74855(16) 0.26755(17) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.5252(2) 0.80708(19) 0.23332(17) 0.0335(7) Uani 1 1 d . . . . .
C2 C 0.5498(2) 0.7965(2) 0.16821(18) 0.0363(7) Uani 1 1 d . . . . .
C3 C 0.5457(2) 0.8546(2) 0.1302(2) 0.0440(8) Uani 1 1 d D U . . .
H3 H 0.562904 0.847129 0.086680 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5172(3) 0.9223(2) 0.1543(2) 0.0477(9) Uani 1 1 d D U . . .
C5 C 0.4916(2) 0.9311(2) 0.2171(2) 0.0447(8) Uani 1 1 d D U . . .
H5 H 0.470243 0.976395 0.233283 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4958(2) 0.8762(2) 0.2577(2) 0.0402(8) Uani 1 1 d . . . . .
C7 C 0.5769(2) 0.7220(2) 0.13734(19) 0.0373(7) Uani 1 1 d . . . . .
H7 H 0.604791 0.701586 0.180335 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5028(2) 0.6658(2) 0.09176(19) 0.0384(7) Uani 1 1 d . . . . .
H8A H 0.465908 0.663519 0.121821 0.058 Uiso 1 1 calc R U . . .
H8B H 0.519386 0.615661 0.077101 0.058 Uiso 1 1 calc R U . . .
H8C H 0.476071 0.682581 0.047353 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6349(2) 0.7275(2) 0.0917(2) 0.0451(8) Uani 1 1 d . . . . .
H9A H 0.607754 0.743305 0.046775 0.068 Uiso 1 1 calc R U . . .
H9B H 0.653436 0.678136 0.077797 0.068 Uiso 1 1 calc R U . . .
H9C H 0.680729 0.764658 0.120980 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5128(9) 0.9828(6) 0.1111(7) 0.054(8) Uani 0.364(17) 1 d D U P A 1
H10 H 0.484736 0.957631 0.058172 0.065 Uiso 0.364(17) 1 calc R U P A 1
C11 C 0.5976(8) 1.0126(10) 0.1133(11) 0.071(5) Uani 0.364(17) 1 d D U P A 1
H11A H 0.630751 1.028617 0.164922 0.106 Uiso 0.364(17) 1 calc R U P A 1
H11B H 0.594918 1.055751 0.090447 0.106 Uiso 0.364(17) 1 calc R U P A 1
H11C H 0.621216 0.972565 0.086027 0.106 Uiso 0.364(17) 1 calc R U P A 1
C12 C 0.4668(12) 1.0494(10) 0.1333(13) 0.086(6) Uani 0.364(17) 1 d D U P A 1
H12A H 0.412349 1.030172 0.130555 0.129 Uiso 0.364(17) 1 calc R U P A 1
H12B H 0.464388 1.082753 0.099492 0.129 Uiso 0.364(17) 1 calc R U P A 1
H12C H 0.494141 1.077596 0.184111 0.129 Uiso 0.364(17) 1 calc R U P A 1
C13 C 0.4689(3) 0.8936(2) 0.3283(2) 0.0452(9) Uani 1 1 d . . . . .
H13 H 0.480744 0.851118 0.353191 0.054 Uiso 1 1 calc R U . . .
C14 C 0.5154(3) 0.9657(2) 0.3816(2) 0.0556(11) Uani 1 1 d . . . . .
H14A H 0.498929 1.009170 0.361418 0.083 Uiso 1 1 calc R U . . .
H14B H 0.572766 0.963531 0.388025 0.083 Uiso 1 1 calc R U . . .
H14C H 0.504458 0.971000 0.429593 0.083 Uiso 1 1 calc R U . . .
C15 C 0.3787(3) 0.9000(3) 0.3122(3) 0.0564(11) Uani 1 1 d . . . . .
H15A H 0.364154 0.909518 0.358780 0.085 Uiso 1 1 calc R U . . .
H15B H 0.348864 0.852816 0.279217 0.085 Uiso 1 1 calc R U . . .
H15C H 0.365747 0.941790 0.288312 0.085 Uiso 1 1 calc R U . . .
C16 C 0.46118(18) 0.66878(18) 0.32390(17) 0.0310(6) Uani 1 1 d . . . . .
C17 C 0.45984(19) 0.71422(18) 0.27315(17) 0.0313(6) Uani 1 1 d . . . . .
C18 C 0.3831(2) 0.7157(2) 0.22542(18) 0.0361(7) Uani 1 1 d . . . . .
H18 H 0.377983 0.742546 0.187669 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3150(2) 0.6787(2) 0.2326(2) 0.0379(7) Uani 1 1 d . . . . .
C20 C 0.3202(2) 0.6391(2) 0.2873(2) 0.0375(7) Uani 1 1 d . . . . .
H20 H 0.272941 0.615745 0.292506 0.045 Uiso 1 1 calc R U . . .
C21 C 0.39492(19) 0.63348(18) 0.33489(18) 0.0323(7) Uani 1 1 d . . . . .
C22 C 0.4085(2) 0.59047(19) 0.39577(19) 0.0349(7) Uani 1 1 d . . . . .
C23 C 0.47942(19) 0.63437(18) 0.45993(18) 0.0327(7) Uani 1 1 d . . . . .
C24 C 0.4851(2) 0.6437(2) 0.5353(2) 0.0372(7) Uani 1 1 d . . . . .
H24 H 0.443594 0.620961 0.549649 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5513(2) 0.6861(2) 0.58924(18) 0.0370(7) Uani 1 1 d . . . . .
C26 C 0.6125(2) 0.7198(2) 0.56910(18) 0.0356(7) Uani 1 1 d . . . . .
H26 H 0.657277 0.748228 0.606820 0.043 Uiso 1 1 calc R U . . .
C27 C 0.61006(19) 0.71301(17) 0.49456(17) 0.0305(6) Uani 1 1 d . . . . .
C28 C 0.54207(19) 0.66885(18) 0.44309(17) 0.0298(6) Uani 1 1 d . . . . .
C29 C 0.2230(3) 0.6249(4) 0.1041(3) 0.0772(16) Uani 1 1 d D . . . .
H29A H 0.169206 0.625471 0.071907 0.116 Uiso 1 1 calc R U . . .
H29B H 0.229310 0.574065 0.111950 0.116 Uiso 1 1 calc R U . . .
H29C H 0.262869 0.639389 0.080732 0.116 Uiso 1 1 calc R U . . .
C30 C 0.2346(2) 0.6808(2) 0.1787(2) 0.0485(9) Uani 1 1 d D . . . .
H30A H 0.230594 0.732406 0.170821 0.058 Uiso 1 1 calc R U . . .
H30B H 0.191469 0.668546 0.200209 0.058 Uiso 1 1 calc R U . . .
C31 C 0.4295(2) 0.5113(2) 0.3651(2) 0.0437(8) Uani 1 1 d . . . . .
H31A H 0.475876 0.516008 0.346130 0.066 Uiso 1 1 calc R U . . .
H31B H 0.383809 0.483086 0.324807 0.066 Uiso 1 1 calc R U . . .
H31C H 0.442213 0.484316 0.404720 0.066 Uiso 1 1 calc R U . . .
C32 C 0.3335(2) 0.5808(2) 0.4214(2) 0.0456(9) Uani 1 1 d . . . . .
H32A H 0.344223 0.552471 0.459948 0.068 Uiso 1 1 calc R U . . .
H32B H 0.289296 0.553291 0.379197 0.068 Uiso 1 1 calc R U . . .
H32C H 0.319098 0.630623 0.441315 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5394(5) 0.7804(3) 0.7010(3) 0.099(2) Uani 1 1 d D . . . .
H33A H 0.484102 0.787129 0.676992 0.149 Uiso 1 1 calc R U . . .
H33B H 0.576077 0.816378 0.690900 0.149 Uiso 1 1 calc R U . . .
H33C H 0.547780 0.789191 0.754562 0.149 Uiso 1 1 calc R U . . .
C34 C 0.5552(3) 0.7007(2) 0.6707(2) 0.0487(9) Uani 1 1 d D . . . .
H34A H 0.515218 0.664470 0.677255 0.058 Uiso 1 1 calc R U . . .
H34B H 0.608803 0.692141 0.699214 0.058 Uiso 1 1 calc R U . . .
C35 C 0.73787(19) 0.78092(18) 0.51989(17) 0.0312(6) Uani 1 1 d . . . . .
C36 C 0.7577(2) 0.86036(19) 0.53518(19) 0.0367(7) Uani 1 1 d . . . . .
C37 C 0.8345(2) 0.8929(2) 0.5802(2) 0.0461(9) Uani 1 1 d D U . . .
H37 H 0.847845 0.945785 0.589018 0.055 Uiso 1 1 calc R U . . .
C38 C 0.8912(2) 0.8504(2) 0.6120(2) 0.0502(10) Uani 1 1 d D U . . .
C39 C 0.8699(2) 0.7736(2) 0.6000(2) 0.0425(8) Uani 1 1 d D U . . .
H39 H 0.907423 0.744313 0.623565 0.051 Uiso 1 1 calc R U . . .
C40 C 0.7950(2) 0.73753(19) 0.55436(18) 0.0349(7) Uani 1 1 d . . . . .
C41 C 0.6940(2) 0.90950(19) 0.5089(2) 0.0409(8) Uani 1 1 d . . . . .
H41 H 0.667066 0.887327 0.455112 0.049 Uiso 1 1 calc R U . . .
C42 C 0.6308(3) 0.9087(2) 0.5514(2) 0.0501(9) Uani 1 1 d . . . . .
H42A H 0.605039 0.857059 0.541108 0.075 Uiso 1 1 calc R U . . .
H42B H 0.590470 0.941633 0.535458 0.075 Uiso 1 1 calc R U . . .
H42C H 0.656726 0.926825 0.604723 0.075 Uiso 1 1 calc R U . . .
C43 C 0.7252(3) 0.9912(2) 0.5180(2) 0.0522(10) Uani 1 1 d . . . . .
H43A H 0.745005 1.016163 0.570846 0.078 Uiso 1 1 calc R U . . .
H43B H 0.681884 1.017358 0.493934 0.078 Uiso 1 1 calc R U . . .
H43C H 0.768865 0.992900 0.495051 0.078 Uiso 1 1 calc R U . . .
C44 C 0.9702(5) 0.8870(5) 0.6679(8) 0.061(4) Uani 0.5 1 d D U P B 1
H44 H 0.972962 0.858268 0.706975 0.073 Uiso 0.5 1 calc R U P B 1
C45 C 0.9766(10) 0.9660(7) 0.7124(8) 0.076(4) Uani 0.5 1 d D U P B 1
H45A H 1.032048 0.982193 0.742438 0.114 Uiso 0.5 1 calc R U P B 1
H45B H 0.941750 0.968158 0.744963 0.114 Uiso 0.5 1 calc R U P B 1
H45C H 0.960126 0.999405 0.679001 0.114 Uiso 0.5 1 calc R U P B 1
C46 C 1.0389(8) 0.8603(8) 0.6395(8) 0.071(4) Uani 0.5 1 d D U P B 1
H46A H 1.042354 0.883784 0.599088 0.107 Uiso 0.5 1 calc R U P B 1
H46B H 1.030267 0.805325 0.621083 0.107 Uiso 0.5 1 calc R U P B 1
H46C H 1.088867 0.874578 0.679739 0.107 Uiso 0.5 1 calc R U P B 1
C47 C 0.7780(2) 0.65312(19) 0.54372(19) 0.0362(7) Uani 1 1 d . . . . .
H47 H 0.721402 0.637521 0.512673 0.043 Uiso 1 1 calc R U . . .
C48 C 0.7865(3) 0.6308(2) 0.6170(2) 0.0493(9) Uani 1 1 d . . . . .
H48A H 0.842050 0.643878 0.647983 0.074 Uiso 1 1 calc R U . . .
H48B H 0.771815 0.576301 0.607339 0.074 Uiso 1 1 calc R U . . .
H48C H 0.751183 0.657889 0.642873 0.074 Uiso 1 1 calc R U . . .
C49 C 0.8317(2) 0.6103(2) 0.5024(2) 0.0421(8) Uani 1 1 d . . . . .
H49A H 0.824008 0.623110 0.454391 0.063 Uiso 1 1 calc R U . . .
H49B H 0.817953 0.555917 0.494534 0.063 Uiso 1 1 calc R U . . .
H49C H 0.887733 0.624455 0.531736 0.063 Uiso 1 1 calc R U . . .
C50 C 0.70033(18) 0.49552(17) 0.22140(17) 0.0299(6) Uani 1 1 d . . . . .
C51 C 0.66293(19) 0.48530(18) 0.14405(17) 0.0313(6) Uani 1 1 d . . . . .
C52 C 0.5882(2) 0.44200(19) 0.11211(18) 0.0342(7) Uani 1 1 d . . . . .
H52 H 0.562964 0.436691 0.060861 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5497(2) 0.40662(19) 0.15227(18) 0.0356(7) Uani 1 1 d D . . . .
C54 C 0.5887(2) 0.41456(19) 0.22741(18) 0.0346(7) Uani 1 1 d . . . . .
H54 H 0.564070 0.389374 0.255513 0.042 Uiso 1 1 calc R U . . .
C55 C 0.66290(19) 0.45849(18) 0.26287(18) 0.0314(6) Uani 1 1 d . . . . .
C56 C 0.7069(2) 0.5154(2) 0.09598(18) 0.0359(7) Uani 1 1 d . . . . .
H56 H 0.728235 0.569276 0.120910 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7781(2) 0.4710(3) 0.0903(2) 0.0474(9) Uani 1 1 d . . . . .
H57A H 0.815857 0.478287 0.139648 0.071 Uiso 1 1 calc R U . . .
H57B H 0.804919 0.489063 0.057516 0.071 Uiso 1 1 calc R U . . .
H57C H 0.759048 0.417202 0.070057 0.071 Uiso 1 1 calc R U . . .
C58 C 0.6544(2) 0.5129(2) 0.01759(19) 0.0429(8) Uani 1 1 d . . . . .
H58A H 0.636484 0.460234 -0.009468 0.064 Uiso 1 1 calc R U . . .
H58B H 0.685338 0.537045 -0.008581 0.064 Uiso 1 1 calc R U . . .
H58C H 0.607742 0.539747 0.020761 0.064 Uiso 1 1 calc R U . . .
C59 C 0.4685(2) 0.3602(2) 0.1150(2) 0.0474(9) Uani 1 1 d D U . . .
H59 H 0.452533 0.363400 0.062093 0.057 Uiso 1 1 calc R U . . .
C60 C 0.4744(3) 0.2767(2) 0.1153(3) 0.0756(17) Uani 1 1 d D U . . .
H60A H 0.496116 0.272087 0.166403 0.113 Uiso 1 1 calc R U . . .
H60B H 0.509807 0.256386 0.085866 0.113 Uiso 1 1 calc R U . . .
H60C H 0.421117 0.248340 0.093968 0.113 Uiso 1 1 calc R U . . .
C61 C 0.4043(2) 0.3914(3) 0.1493(2) 0.0719(16) Uani 1 1 d D U . . .
H61A H 0.353682 0.358758 0.125184 0.108 Uiso 1 1 calc R U . . .
H61B H 0.397395 0.442452 0.142270 0.108 Uiso 1 1 calc R U . . .
H61C H 0.420314 0.393023 0.202347 0.108 Uiso 1 1 calc R U . . .
C62 C 0.6990(2) 0.46445(19) 0.34502(17) 0.0322(7) Uani 1 1 d . . . . .
H62 H 0.752071 0.495783 0.360923 0.039 Uiso 1 1 calc R U . . .
C63 C 0.7133(2) 0.3869(2) 0.3620(2) 0.0443(8) Uani 1 1 d . . . . .
H63A H 0.661753 0.356473 0.350804 0.066 Uiso 1 1 calc R U . . .
H63B H 0.741936 0.393815 0.414517 0.066 Uiso 1 1 calc R U . . .
H63C H 0.745214 0.361048 0.331462 0.066 Uiso 1 1 calc R U . . .
C64 C 0.6469(2) 0.5041(2) 0.39042(19) 0.0389(7) Uani 1 1 d . . . . .
H64A H 0.641164 0.554813 0.381992 0.058 Uiso 1 1 calc R U . . .
H64B H 0.672082 0.507960 0.443167 0.058 Uiso 1 1 calc R U . . .
H64C H 0.594061 0.475010 0.375226 0.058 Uiso 1 1 calc R U . . .
C65 C 0.90525(19) 0.56804(19) 0.33285(19) 0.0342(7) Uani 1 1 d . . . . .
C66 C 0.83912(19) 0.51717(18) 0.28707(17) 0.0313(6) Uani 1 1 d . . . . .
C67 C 0.8517(2) 0.44070(19) 0.2785(2) 0.0368(7) Uani 1 1 d . . . . .
H67 H 0.809310 0.403093 0.248680 0.044 Uiso 1 1 calc R U . . .
C68 C 0.9251(2) 0.4185(2) 0.3128(2) 0.0425(8) Uani 1 1 d D . . . .
C69 C 0.9887(2) 0.4723(2) 0.3547(2) 0.0435(8) Uani 1 1 d . . . . .
H69 H 1.038707 0.456708 0.376526 0.052 Uiso 1 1 calc R U . . .
C70 C 0.9799(2) 0.5493(2) 0.3651(2) 0.0381(7) Uani 1 1 d . . . . .
C71 C 1.0472(2) 0.6134(2) 0.4087(2) 0.0419(8) Uani 1 1 d . . . . .
C72 C 1.0343(2) 0.6790(2) 0.3714(2) 0.0423(8) Uani 1 1 d . . . . .
C73 C 1.0955(2) 0.7292(3) 0.3682(3) 0.0609(12) Uani 1 1 d D U . . .
H73 H 1.149729 0.722934 0.389612 0.073 Uiso 1 1 calc R U . . .
C74 C 1.0774(3) 0.7888(3) 0.3337(3) 0.0728(15) Uani 1 1 d D U . . .
C75 C 0.9988(2) 0.7975(3) 0.3008(3) 0.0625(13) Uani 1 1 d D U . . .
H75 H 0.987819 0.838643 0.278263 0.075 Uiso 1 1 calc R U . . .
C76 C 0.9349(2) 0.7475(2) 0.2998(2) 0.0427(8) Uani 1 1 d . . . . .
C77 C 0.95711(19) 0.6918(2) 0.3394(2) 0.0366(7) Uani 1 1 d . . . . .
C78 C 0.9559(5) 0.3034(3) 0.2304(3) 0.0874(19) Uani 1 1 d D . . . .
H78A H 0.915095 0.312764 0.188289 0.131 Uiso 1 1 calc R U . . .
H78B H 0.958214 0.248906 0.223963 0.131 Uiso 1 1 calc R U . . .
H78C H 1.008073 0.327935 0.232850 0.131 Uiso 1 1 calc R U . . .
C79 C 0.9349(3) 0.3350(2) 0.3013(2) 0.0531(10) Uani 1 1 d D . . . .
H79A H 0.977469 0.327279 0.343722 0.064 Uiso 1 1 calc R U . . .
H79B H 0.884447 0.306986 0.300222 0.064 Uiso 1 1 calc R U . . .
C80 C 1.1295(2) 0.5866(2) 0.4122(3) 0.0527(10) Uani 1 1 d . . . . .
H80A H 1.136172 0.545356 0.437666 0.079 Uiso 1 1 calc R U . . .
H80B H 1.171210 0.628583 0.439485 0.079 Uiso 1 1 calc R U . . .
H80C H 1.133903 0.568669 0.361853 0.079 Uiso 1 1 calc R U . . .
C81 C 1.0418(2) 0.6393(3) 0.4889(2) 0.0528(10) Uani 1 1 d . . . . .
H81A H 0.989774 0.657494 0.488076 0.079 Uiso 1 1 calc R U . . .
H81B H 1.084532 0.680090 0.516941 0.079 Uiso 1 1 calc R U . . .
H81C H 1.047626 0.596685 0.512471 0.079 Uiso 1 1 calc R U . . .
C82 C 1.1404(5) 0.8667(5) 0.2608(5) 0.092(3) Uani 0.807(15) 1 d D U P C 1
H82A H 1.140230 0.822355 0.221557 0.137 Uiso 0.807(15) 1 calc R U P C 1
H82B H 1.186564 0.903206 0.268106 0.137 Uiso 0.807(15) 1 calc R U P C 1
H82C H 1.091053 0.889939 0.246600 0.137 Uiso 0.807(15) 1 calc R U P C 1
C83 C 1.1457(4) 0.8427(5) 0.3323(5) 0.091(4) Uani 0.807(15) 1 d D U P C 1
H83A H 1.150886 0.888866 0.371991 0.110 Uiso 0.807(15) 1 calc R U P C 1
H83B H 1.195685 0.818930 0.345116 0.110 Uiso 0.807(15) 1 calc R U P C 1
C84 C 0.8385(2) 0.7982(2) 0.2177(2) 0.0457(9) Uani 1 1 d . . . . .
C85 C 0.8065(2) 0.8662(2) 0.2379(2) 0.0462(9) Uani 1 1 d . . . . .
C86 C 0.7938(3) 0.9149(3) 0.1899(3) 0.0572(11) Uani 1 1 d D U . . .
H86 H 0.771714 0.960516 0.203724 0.069 Uiso 1 1 calc R U . . .
C87 C 0.8122(3) 0.8989(3) 0.1235(3) 0.0663(12) Uani 1 1 d D U . . .
C88 C 0.8419(3) 0.8312(3) 0.1040(3) 0.0627(12) Uani 1 1 d D U . . .
H88 H 0.853683 0.818932 0.057720 0.075 Uiso 1 1 calc R U . . .
C89 C 0.8555(2) 0.7798(3) 0.1489(2) 0.0518(10) Uani 1 1 d . . . . .
C90 C 0.7893(2) 0.8887(2) 0.3124(2) 0.0468(9) Uani 1 1 d . . . . .
H90 H 0.774960 0.841128 0.326090 0.056 Uiso 1 1 calc R U . . .
C91 C 0.7194(3) 0.9367(2) 0.3128(3) 0.0558(11) Uani 1 1 d . . . . .
H91A H 0.734912 0.986988 0.307401 0.084 Uiso 1 1 calc R U . . .
H91B H 0.706132 0.941396 0.359785 0.084 Uiso 1 1 calc R U . . .
H91C H 0.672713 0.912351 0.271616 0.084 Uiso 1 1 calc R U . . .
C92 C 0.8645(3) 0.9308(3) 0.3730(3) 0.0594(11) Uani 1 1 d . . . . .
H92A H 0.854937 0.937319 0.421704 0.089 Uiso 1 1 calc R U . . .
H92B H 0.876628 0.980434 0.364310 0.089 Uiso 1 1 calc R U . . .
H92C H 0.909812 0.901511 0.371550 0.089 Uiso 1 1 calc R U . . .
C93 C 0.7960(7) 0.9520(5) 0.0718(5) 0.076(5) Uani 0.528(17) 1 d D U P D 1
H93 H 0.765932 0.992723 0.091767 0.091 Uiso 0.528(17) 1 calc R U P D 1
C94 C 0.8761(8) 0.9883(10) 0.0684(8) 0.110(6) Uani 0.528(17) 1 d D U P D 1
H94A H 0.908732 1.013258 0.118681 0.165 Uiso 0.528(17) 1 calc R U P D 1
H94B H 0.865813 1.025583 0.038364 0.165 Uiso 0.528(17) 1 calc R U P D 1
H94C H 0.904586 0.949138 0.046086 0.165 Uiso 0.528(17) 1 calc R U P D 1
C95 C 0.7459(9) 0.9099(10) -0.0068(7) 0.108(5) Uani 0.528(17) 1 d D U P D 1
H95A H 0.778530 0.876142 -0.030375 0.162 Uiso 0.528(17) 1 calc R U P D 1
H95B H 0.728184 0.946512 -0.036366 0.162 Uiso 0.528(17) 1 calc R U P D 1
H95C H 0.699166 0.880160 -0.003777 0.162 Uiso 0.528(17) 1 calc R U P D 1
C96 C 0.8868(3) 0.7062(3) 0.1214(3) 0.0625(12) Uani 1 1 d . . . . .
H96 H 0.888154 0.674767 0.158140 0.075 Uiso 1 1 calc R U . . .
C97 C 0.8319(3) 0.6625(3) 0.0473(3) 0.0719(14) Uani 1 1 d . . . . .
H97A H 0.777368 0.655425 0.051155 0.108 Uiso 1 1 calc R U . . .
H97B H 0.850422 0.613141 0.033146 0.108 Uiso 1 1 calc R U . . .
H97C H 0.832538 0.690722 0.009578 0.108 Uiso 1 1 calc R U . . .
C98 C 0.9711(4) 0.7186(4) 0.1150(4) 0.094(2) Uani 1 1 d . . . . .
H98A H 0.972488 0.753756 0.083350 0.141 Uiso 1 1 calc R U . . .
H98B H 0.987201 0.670347 0.093117 0.141 Uiso 1 1 calc R U . . .
H98C H 1.008101 0.739862 0.164348 0.141 Uiso 1 1 calc R U . . .
C99 C 0.5188(6) 0.9849(4) 0.1141(5) 0.067(6) Uani 0.636(17) 1 d D U P A 2
H99 H 0.533417 0.964479 0.067370 0.081 Uiso 0.636(17) 1 calc R U P A 2
C100 C 0.4381(6) 1.0154(8) 0.0941(8) 0.085(4) Uani 0.636(17) 1 d D U P A 2
H10M H 0.398119 0.975220 0.059367 0.128 Uiso 0.636(17) 1 calc R U P A 2
H10N H 0.442633 1.057499 0.070862 0.128 Uiso 0.636(17) 1 calc R U P A 2
H10O H 0.421595 1.033024 0.139074 0.128 Uiso 0.636(17) 1 calc R U P A 2
C101 C 0.5817(7) 1.0504(6) 0.1622(8) 0.097(5) Uani 0.636(17) 1 d D U P A 2
H10P H 0.567954 1.071220 0.208060 0.146 Uiso 0.636(17) 1 calc R U P A 2
H10Q H 0.582950 1.089863 0.135064 0.146 Uiso 0.636(17) 1 calc R U P A 2
H10R H 0.634293 1.032168 0.174121 0.146 Uiso 0.636(17) 1 calc R U P A 2
C102 C 0.9777(4) 0.8836(6) 0.6519(8) 0.063(4) Uani 0.5 1 d D U P B 2
H102 H 0.996527 0.857065 0.692491 0.076 Uiso 0.5 1 calc R U P B 2
C103 C 1.0327(8) 0.8669(10) 0.6020(8) 0.079(4) Uani 0.5 1 d D U P B 2
H10A H 1.013718 0.887961 0.558690 0.118 Uiso 0.5 1 calc R U P B 2
H10B H 1.032410 0.812208 0.585719 0.118 Uiso 0.5 1 calc R U P B 2
H10C H 1.087209 0.889925 0.629681 0.118 Uiso 0.5 1 calc R U P B 2
C104 C 0.9847(9) 0.9665(7) 0.6892(8) 0.059(3) Uani 0.5 1 d D U P B 2
H10D H 1.037488 0.981855 0.725172 0.089 Uiso 0.5 1 calc R U P B 2
H10E H 0.943180 0.975122 0.714760 0.089 Uiso 0.5 1 calc R U P B 2
H10F H 0.977827 0.996238 0.651778 0.089 Uiso 0.5 1 calc R U P B 2
C105 C 1.176(2) 0.831(2) 0.2983(17) 0.077(8) Uani 0.193(15) 1 d D U P C 2
H10U H 1.132989 0.809297 0.252748 0.115 Uiso 0.193(15) 1 calc R U P C 2
H10V H 1.210925 0.793039 0.310609 0.115 Uiso 0.193(15) 1 calc R U P C 2
H10W H 1.206910 0.873719 0.290911 0.115 Uiso 0.193(15) 1 calc R U P C 2
C106 C 1.1393(7) 0.8598(7) 0.3619(12) 0.058(6) Uani 0.193(15) 1 d D U P C 2
H10S H 1.115124 0.907452 0.359693 0.069 Uiso 0.193(15) 1 calc R U P C 2
H10T H 1.176290 0.863378 0.411660 0.069 Uiso 0.193(15) 1 calc R U P C 2
C107 C 0.8013(10) 0.9536(6) 0.0736(6) 0.105(8) Uani 0.472(17) 1 d D U P D 2
H107 H 0.834391 0.938446 0.038925 0.126 Uiso 0.472(17) 1 calc R U P D 2
C108 C 0.7141(11) 0.9410(17) 0.0257(16) 0.156(11) Uani 0.472(17) 1 d D U P D 2
H10G H 0.679023 0.954859 0.057428 0.234 Uiso 0.472(17) 1 calc R U P D 2
H10H H 0.700227 0.887747 -0.000611 0.234 Uiso 0.472(17) 1 calc R U P D 2
H10I H 0.707366 0.972412 -0.010262 0.234 Uiso 0.472(17) 1 calc R U P D 2
C109 C 0.8333(17) 1.0351(8) 0.1158(11) 0.157(11) Uani 0.472(17) 1 d D U P D 2
H10J H 0.824333 1.067888 0.081113 0.235 Uiso 0.472(17) 1 calc R U P D 2
H10K H 0.890688 1.038062 0.140032 0.235 Uiso 0.472(17) 1 calc R U P D 2
H10L H 0.805317 1.051412 0.153382 0.235 Uiso 0.472(17) 1 calc R U P D 2
C110 C 0.7690(13) 0.1329(10) -0.0883(8) 0.261(10) Uani 1 1 d D U . E 1
H11D H 0.765040 0.141148 -0.137595 0.391 Uiso 1 1 calc R U . E 1
H11E H 0.754879 0.079174 -0.092469 0.391 Uiso 1 1 calc R U . E 1
H11F H 0.823827 0.148570 -0.056413 0.391 Uiso 1 1 calc R U . E 1
C111 C 0.7122(9) 0.1787(8) -0.0549(6) 0.190(6) Uani 1 1 d D U . E 1
H11G H 0.713590 0.228729 -0.066747 0.227 Uiso 1 1 calc R U . E 1
H11H H 0.657108 0.152964 -0.077844 0.227 Uiso 1 1 calc R U . E 1
C112 C 0.7317(9) 0.1894(7) 0.0262(5) 0.173(5) Uani 1 1 d D U . E 1
H11I H 0.787644 0.213119 0.048501 0.208 Uiso 1 1 calc R U . E 1
H11J H 0.728772 0.139181 0.037470 0.208 Uiso 1 1 calc R U . E 1
C113 C 0.6794(9) 0.2364(8) 0.0626(7) 0.185(5) Uani 1 1 d D U . E 1
H11K H 0.623385 0.212757 0.041366 0.222 Uiso 1 1 calc R U . E 1
H11L H 0.682195 0.286936 0.052086 0.222 Uiso 1 1 calc R U . E 1
C114 C 0.7035(7) 0.2450(7) 0.1457(6) 0.177(5) Uani 1 1 d D U . E 1
H11M H 0.660534 0.220492 0.159575 0.266 Uiso 1 1 calc R U . E 1
H11N H 0.713065 0.298712 0.170799 0.266 Uiso 1 1 calc R U . E 1
H11O H 0.752471 0.221273 0.160468 0.266 Uiso 1 1 calc R U . E 1
C115 C 0.5967(10) 1.1774(10) 0.5099(10) 0.110(6) Uani 0.683(12) 1 d D U P F 1
H11Y H 0.558316 1.209709 0.488918 0.166 Uiso 0.683(12) 1 calc R U P F 1
HB H 0.605623 1.188114 0.563670 0.166 Uiso 0.683(12) 1 calc R U P F 1
HC H 0.575353 1.124267 0.487904 0.166 Uiso 0.683(12) 1 calc R U P F 1
C116 C 0.6751(9) 1.1928(10) 0.4931(8) 0.126(5) Uani 0.683(12) 1 d D U P F 1
H11W H 0.693939 1.247197 0.513208 0.152 Uiso 0.683(12) 1 calc R U P F 1
H11X H 0.714979 1.164649 0.520218 0.152 Uiso 0.683(12) 1 calc R U P F 1
C117 C 0.6735(7) 1.1726(8) 0.4132(8) 0.116(4) Uani 0.683(12) 1 d D U P F 1
H11U H 0.633071 1.199941 0.385795 0.139 Uiso 0.683(12) 1 calc R U P F 1
H11V H 0.655871 1.117888 0.393234 0.139 Uiso 0.683(12) 1 calc R U P F 1
C118 C 0.7523(7) 1.1898(8) 0.3976(8) 0.122(4) Uani 0.683(12) 1 d D U P F 1
H11S H 0.792011 1.159091 0.420990 0.146 Uiso 0.683(12) 1 calc R U P F 1
H11T H 0.772429 1.243649 0.420273 0.146 Uiso 0.683(12) 1 calc R U P F 1
C119 C 0.7441(14) 1.1733(12) 0.3153(9) 0.148(7) Uani 0.683(12) 1 d D U P F 1
H11P H 0.719818 1.121232 0.291928 0.222 Uiso 0.683(12) 1 calc R U P F 1
H11Q H 0.797027 1.180029 0.307711 0.222 Uiso 0.683(12) 1 calc R U P F 1
H11R H 0.710048 1.208085 0.293046 0.222 Uiso 0.683(12) 1 calc R U P F 1
C120 C 0.5817(11) 1.1690(16) 0.5000(9) 0.041(4) Uani 0.317(12) 1 d D U P F 2
H12M H 0.569776 1.123993 0.458860 0.061 Uiso 0.317(12) 1 calc R U P F 2
H12N H 0.549442 1.208258 0.484943 0.061 Uiso 0.317(12) 1 calc R U P F 2
H12O H 0.568925 1.156036 0.542756 0.061 Uiso 0.317(12) 1 calc R U P F 2
C121 C 0.6713(9) 1.1983(9) 0.5215(6) 0.035(3) Uani 0.317(12) 1 d D U P F 2
H12K H 0.682588 1.242834 0.563937 0.042 Uiso 0.317(12) 1 calc R U P F 2
H12L H 0.702929 1.158718 0.538366 0.042 Uiso 0.317(12) 1 calc R U P F 2
C122 C 0.7002(6) 1.2204(5) 0.4602(5) 0.031(3) Uani 0.317(12) 1 d D U P F 2
H12I H 0.754502 1.248121 0.482063 0.037 Uiso 0.317(12) 1 calc R U P F 2
H12J H 0.664409 1.254906 0.438479 0.037 Uiso 0.317(12) 1 calc R U P F 2
C123 C 0.7027(9) 1.1526(6) 0.3985(6) 0.038(3) Uani 0.317(12) 1 d D U P F 2
H12G H 0.648172 1.125568 0.375675 0.045 Uiso 0.317(12) 1 calc R U P F 2
H12H H 0.737446 1.117366 0.420339 0.045 Uiso 0.317(12) 1 calc R U P F 2
C124 C 0.7339(13) 1.1752(9) 0.3380(9) 0.047(4) Uani 0.317(12) 1 d D U P F 2
H12D H 0.741013 1.129656 0.303608 0.071 Uiso 0.317(12) 1 calc R U P F 2
H12E H 0.785338 1.206706 0.360859 0.071 Uiso 0.317(12) 1 calc R U P F 2
H12F H 0.695368 1.203556 0.310911 0.071 Uiso 0.317(12) 1 calc R U P F 2
C125 C 0.7586(13) 0.9250(11) 0.7701(9) 0.149(7) Uani 0.5 1 d D U P G -1
H12P H 0.783047 0.941745 0.735107 0.223 Uiso 0.5 1 calc R U P G -1
H12Q H 0.772008 0.964114 0.816577 0.223 Uiso 0.5 1 calc R U P G -1
H12R H 0.700451 0.916105 0.748859 0.223 Uiso 0.5 1 calc R U P G -1
C126 C 0.7898(11) 0.8535(10) 0.7851(10) 0.146(6) Uani 0.5 1 d D U P G -1
H12S H 0.795692 0.821357 0.738804 0.175 Uiso 0.5 1 calc R U P G -1
H12T H 0.751069 0.825561 0.801974 0.175 Uiso 0.5 1 calc R U P G -1
C127 C 0.8704(11) 0.8699(11) 0.8441(11) 0.145(6) Uani 0.5 1 d D U P G -1
H12U H 0.910739 0.888067 0.822285 0.174 Uiso 0.5 1 calc R U P G -1
H12V H 0.866733 0.911662 0.885071 0.174 Uiso 0.5 1 calc R U P G -1
C128 C 0.9007(14) 0.8057(12) 0.8767(13) 0.177(8) Uani 0.5 1 d D U P G -1
H12W H 0.899947 0.761822 0.835874 0.212 Uiso 0.5 1 calc R U P G -1
H12X H 0.863934 0.790792 0.903731 0.212 Uiso 0.5 1 calc R U P G -1
C129 C 0.9848(13) 0.8245(15) 0.9292(13) 0.176(9) Uani 0.5 1 d D U P G -1
H12Y H 1.021856 0.838179 0.902618 0.265 Uiso 0.5 1 calc R U P G -1
H H 1.001056 0.780510 0.948458 0.265 Uiso 0.5 1 calc R U P G -1
HA H 0.985807 0.867053 0.970553 0.265 Uiso 0.5 1 calc R U P G -1
C130 C 0.2118(6) 0.4112(9) 0.1901(7) 0.088(4) Uani 0.5 1 d D U P H -1
H13A H 0.233258 0.429238 0.154028 0.133 Uiso 0.5 1 calc R U P H -1
H13B H 0.197924 0.356386 0.173762 0.133 Uiso 0.5 1 calc R U P H -1
H13C H 0.252075 0.423864 0.238552 0.133 Uiso 0.5 1 calc R U P H -1
C131 C 0.1375(6) 0.4488(9) 0.1965(8) 0.098(4) Uani 0.5 1 d D U P H -1
H13D H 0.115848 0.428810 0.232099 0.117 Uiso 0.5 1 calc R U P H -1
H13E H 0.153629 0.503526 0.217845 0.117 Uiso 0.5 1 calc R U P H -1
C132 C 0.0744(8) 0.4395(12) 0.1291(9) 0.132(6) Uani 0.5 1 d D U P H -1
H13F H 0.061104 0.384493 0.107308 0.158 Uiso 0.5 1 calc R U P H -1
H13G H 0.096917 0.460539 0.094645 0.158 Uiso 0.5 1 calc R U P H -1
C133 C -0.0005(8) 0.4705(11) 0.1283(10) 0.129(6) Uani 0.5 1 d D U P H -1
H13H H -0.035972 0.433879 0.139833 0.155 Uiso 0.5 1 calc R U P H -1
H13I H -0.026180 0.475116 0.077277 0.155 Uiso 0.5 1 calc R U P H -1
C134 C 0.0042(9) 0.5439(10) 0.1791(9) 0.120(5) Uani 0.5 1 d D U P H -1
H13J H -0.011575 0.581752 0.150546 0.180 Uiso 0.5 1 calc R U P H -1
H13K H 0.059080 0.558654 0.211059 0.180 Uiso 0.5 1 calc R U P H -1
H13L H -0.031963 0.540429 0.209694 0.180 Uiso 0.5 1 calc R U P H -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 C16 27.25(7) . . ?
O1 K1 C17 46.08(7) . . ?
C16 K1 C17 26.88(9) . . ?
O1 K1 C53 134.03(8) . . ?
C16 K1 C53 138.97(10) . . ?
C17 K1 C53 157.06(9) . . ?
O1 K1 C54 110.12(8) . . ?
C16 K1 C54 124.07(9) . . ?
C17 K1 C54 150.81(9) . . ?
C53 K1 C54 25.85(8) . . ?
O1 K1 C52 152.79(8) . . ?
C16 K1 C52 164.08(9) . . ?
C17 K1 C52 161.10(9) . . ?
C53 K1 C52 25.58(9) . . ?
C54 K1 C52 44.51(9) . . ?
O1 K1 N1 50.55(6) . . ?
C16 K1 N1 45.53(8) . . ?
C17 K1 N1 25.61(8) . . ?
C53 K1 N1 175.20(9) . . ?
C54 K1 N1 157.36(8) . . ?
C52 K1 N1 149.75(9) . . ?
O1 K1 C8 115.19(8) . . ?
C16 K1 C8 99.15(9) . . ?
C17 K1 C8 72.70(9) . . ?
C53 K1 C8 110.45(9) . . ?
C54 K1 C8 134.50(9) . . ?
C52 K1 C8 90.17(9) . . ?
N1 K1 C8 65.22(8) . . ?
O1 K1 C55 100.84(7) . . ?
C16 K1 C55 124.12(9) . . ?
C17 K1 C55 146.69(9) . . ?
C53 K1 C55 45.76(8) . . ?
C54 K1 C55 25.59(8) . . ?
C52 K1 C55 52.15(8) . . ?
N1 K1 C55 135.47(8) . . ?
C8 K1 C55 134.13(10) . . ?
O1 K1 C50 112.62(7) . . ?
C16 K1 C50 139.70(8) . . ?
C17 K1 C50 148.65(8) . . ?
C53 K1 C50 53.23(8) . . ?
C54 K1 C50 44.82(8) . . ?
C52 K1 C50 44.90(8) . . ?
N1 K1 C50 125.39(8) . . ?
C8 K1 C50 110.11(9) . . ?
C55 K1 C50 25.31(8) . . ?
O1 K1 C51 137.49(7) . . ?
C16 K1 C51 164.73(8) . . ?
C17 K1 C51 155.71(9) . . ?
C53 K1 C51 45.27(9) . . ?
C54 K1 C51 51.87(9) . . ?
C52 K1 C51 25.32(8) . . ?
N1 K1 C51 131.13(8) . . ?
C8 K1 C51 89.90(9) . . ?
C55 K1 C51 44.59(8) . . ?
C50 K1 C51 25.46(8) . . ?
O1 K1 Mg1 39.70(5) . . ?
C16 K1 Mg1 57.71(6) . . ?
C17 K1 Mg1 56.31(6) . . ?
C53 K1 Mg1 142.77(7) . . ?
C54 K1 Mg1 119.87(7) . . ?
C52 K1 Mg1 134.97(7) . . ?
N1 K1 Mg1 38.46(5) . . ?
C8 K1 Mg1 93.61(7) . . ?
C55 K1 Mg1 97.12(6) . . ?
C50 K1 Mg1 92.48(6) . . ?
C51 K1 Mg1 109.75(6) . . ?
O2 K2 C77 27.11(8) . . ?
O2 K2 C76 45.57(8) . . ?
C77 K2 C76 26.44(10) . . ?
O2 K2 C92 115.78(11) . . ?
C77 K2 C92 99.06(13) . . ?
C76 K2 C92 73.24(12) . . ?
O2 K2 C39 114.00(9) . . ?
C77 K2 C39 127.61(10) . . ?
C76 K2 C39 153.77(10) . . ?
C92 K2 C39 130.16(12) . . ?
O2 K2 C38 137.57(9) . . ?
C77 K2 C38 141.81(10) . . ?
C76 K2 C38 157.73(10) . . ?
C92 K2 C38 106.19(13) . . ?
C39 K2 C38 25.36(10) . . ?
O2 K2 C40 103.91(8) . . ?
C77 K2 C40 127.09(10) . . ?
C76 K2 C40 149.21(9) . . ?
C92 K2 C40 132.09(12) . . ?
C39 K2 C40 25.64(8) . . ?
C38 K2 C40 45.41(9) . . ?
O2 K2 N4 50.22(7) . . ?
C77 K2 N4 45.10(9) . . ?
C76 K2 N4 25.38(8) . . ?
C92 K2 N4 66.38(11) . . ?
C39 K2 N4 160.45(9) . . ?
C38 K2 N4 172.10(10) . . ?
C40 K2 N4 137.40(8) . . ?
O2 K2 C35 114.76(8) . . ?
C77 K2 C35 141.80(9) . . ?
C76 K2 C35 148.95(9) . . ?
C92 K2 C35 108.46(12) . . ?
C39 K2 C35 45.14(8) . . ?
C38 K2 C35 53.11(9) . . ?
C40 K2 C35 25.77(8) . . ?
N4 K2 C35 125.38(8) . . ?
O2 K2 C37 155.77(9) . . ?
C77 K2 C37 165.90(9) . . ?
C76 K2 C37 158.65(11) . . ?
C92 K2 C37 86.66(13) . . ?
C39 K2 C37 43.90(10) . . ?
C38 K2 C37 25.12(10) . . ?
C40 K2 C37 51.93(10) . . ?
N4 K2 C37 147.38(9) . . ?
C35 K2 C37 44.86(9) . . ?
O2 K2 C36 139.36(8) . . ?
C77 K2 C36 166.21(9) . . ?
C76 K2 C36 153.74(10) . . ?
C92 K2 C36 87.40(12) . . ?
C39 K2 C36 51.64(9) . . ?
C38 K2 C36 44.83(9) . . ?
C40 K2 C36 44.74(9) . . ?
N4 K2 C36 129.76(8) . . ?
C35 K2 C36 25.49(8) . . ?
C37 K2 C36 25.20(8) . . ?
O2 K2 Mg2 39.59(5) . . ?
C77 K2 Mg2 57.25(6) . . ?
C76 K2 Mg2 55.57(7) . . ?
C92 K2 Mg2 94.77(9) . . ?
C39 K2 Mg2 123.04(7) . . ?
C38 K2 Mg2 144.78(8) . . ?
C40 K2 Mg2 99.72(6) . . ?
N4 K2 Mg2 37.91(5) . . ?
C35 K2 Mg2 93.76(6) . . ?
C37 K2 Mg2 135.50(7) . . ?
C36 K2 Mg2 110.32(6) . . ?
N2 Mg1 N1 127.82(11) . . ?
N2 Mg1 O1 75.41(10) . . ?
N1 Mg1 O1 74.02(10) . . ?
N2 Mg1 Mg2 116.22(8) . . ?
N1 Mg1 Mg2 115.96(9) . . ?
O1 Mg1 Mg2 127.30(7) . . ?
N2 Mg1 K1 128.55(8) . . ?
N1 Mg1 K1 64.93(8) . . ?
O1 Mg1 K1 60.25(6) . . ?
Mg2 Mg1 K1 77.20(3) . . ?
N2 Mg1 K2 71.84(8) . . ?
N1 Mg1 K2 145.05(8) . . ?
O1 Mg1 K2 140.35(7) . . ?
Mg2 Mg1 K2 54.53(3) . . ?
K1 Mg1 K2 129.90(3) . . ?
N3 Mg2 N4 127.91(12) . . ?
N3 Mg2 O2 75.08(10) . . ?
N4 Mg2 O2 74.42(10) . . ?
N3 Mg2 Mg1 116.70(9) . . ?
N4 Mg2 Mg1 115.39(10) . . ?
O2 Mg2 Mg1 127.26(8) . . ?
N3 Mg2 K2 127.64(8) . . ?
N4 Mg2 K2 65.86(9) . . ?
O2 Mg2 K2 60.06(6) . . ?
Mg1 Mg2 K2 76.72(3) . . ?
N3 Mg2 K1 73.12(8) . . ?
N4 Mg2 K1 143.81(9) . . ?
O2 Mg2 K1 141.31(7) . . ?
Mg1 Mg2 K1 54.16(3) . . ?
K2 Mg2 K1 129.09(4) . . ?
C28 O1 C16 113.2(2) . . ?
C28 O1 Mg1 114.75(18) . . ?
C16 O1 Mg1 116.96(19) . . ?
C28 O1 K1 151.12(18) . . ?
C16 O1 K1 77.12(16) . . ?
Mg1 O1 K1 80.05(7) . . ?
C65 O2 C77 113.7(3) . . ?
C65 O2 Mg2 115.46(18) . . ?
C77 O2 Mg2 116.6(2) . . ?
C65 O2 K2 148.2(2) . . ?
C77 O2 K2 78.25(17) . . ?
Mg2 O2 K2 80.34(7) . . ?
C17 N1 C1 114.9(3) . . ?
C17 N1 Mg1 117.3(2) . . ?
C1 N1 Mg1 126.9(2) . . ?
C17 N1 K1 73.35(17) . . ?
C1 N1 K1 128.49(19) . . ?
Mg1 N1 K1 76.61(8) . . ?
C27 N2 C35 117.3(3) . . ?
C27 N2 Mg1 116.9(2) . . ?
C35 N2 Mg1 124.9(2) . . ?
C66 N3 C50 117.2(3) . . ?
C66 N3 Mg2 117.2(2) . . ?
C50 N3 Mg2 123.8(2) . . ?
C76 N4 C84 112.8(3) . . ?
C76 N4 Mg2 117.4(2) . . ?
C84 N4 Mg2 128.8(2) . . ?
C76 N4 K2 74.4(2) . . ?
C84 N4 K2 128.1(2) . . ?
Mg2 N4 K2 76.22(9) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 N1 120.6(3) . . ?
C6 C1 N1 121.1(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 120.2(3) . . ?
C1 C2 C7 120.2(3) . . ?
C4 C3 C2 122.2(4) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C10 122.0(5) . . ?
C3 C4 C10 120.4(5) . . ?
C5 C4 C99 122.3(5) . . ?
C3 C4 C99 120.1(5) . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C13 118.1(3) . . ?
C1 C6 C13 122.3(3) . . ?
C2 C7 C9 114.4(3) . . ?
C2 C7 C8 109.0(3) . . ?
C9 C7 C8 110.6(3) . . ?
C2 C7 K1 114.8(2) . . ?
C9 C7 K1 128.5(2) . . ?
C8 C7 K1 65.40(18) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
K1 C7 H7 42.6 . . ?
C7 C8 K1 88.5(2) . . ?
C7 C8 H8A 109.5 . . ?
K1 C8 H8A 59.5 . . ?
C7 C8 H8B 109.5 . . ?
K1 C8 H8B 65.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
K1 C8 H8C 161.7 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 C12 116.6(9) . . ?
C4 C10 C11 109.8(10) . . ?
C12 C10 C11 109.8(7) . . ?
C4 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
C11 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C6 110.8(4) . . ?
C14 C13 C15 109.6(3) . . ?
C6 C13 C15 112.5(3) . . ?
C14 C13 H13 107.9 . . ?
C6 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 125.9(3) . . ?
C21 C16 O1 120.0(3) . . ?
C17 C16 O1 114.0(3) . . ?
C21 C16 K1 116.6(2) . . ?
C17 C16 K1 78.70(19) . . ?
O1 C16 K1 75.63(16) . . ?
N1 C17 C16 117.6(3) . . ?
N1 C17 C18 127.9(3) . . ?
C16 C17 C18 114.5(3) . . ?
N1 C17 K1 81.04(18) . . ?
C16 C17 K1 74.42(18) . . ?
C18 C17 K1 112.5(2) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C30 120.1(3) . . ?
C18 C19 C30 119.0(3) . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 116.6(3) . . ?
C16 C21 C22 118.1(3) . . ?
C20 C21 C22 125.3(3) . . ?
C21 C22 C32 111.8(3) . . ?
C21 C22 C23 107.3(3) . . ?
C32 C22 C23 111.4(3) . . ?
C21 C22 C31 108.7(3) . . ?
C32 C22 C31 108.0(3) . . ?
C23 C22 C31 109.7(3) . . ?
C28 C23 C24 116.7(3) . . ?
C28 C23 C22 118.4(3) . . ?
C24 C23 C22 124.9(3) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 C34 118.8(3) . . ?
C24 C25 C34 120.6(3) . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
N2 C27 C26 126.9(3) . . ?
N2 C27 C28 118.4(3) . . ?
C26 C27 C28 114.7(3) . . ?
C23 C28 C27 125.9(3) . . ?
C23 C28 O1 119.5(3) . . ?
C27 C28 O1 114.5(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C19 C30 C29 111.8(3) . . ?
C19 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C19 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C33 C34 C25 112.0(4) . . ?
C33 C34 H34A 109.2 . . ?
C25 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C25 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N2 C35 C40 122.0(3) . . ?
N2 C35 C36 119.4(3) . . ?
C40 C35 C36 118.5(3) . . ?
N2 C35 K2 112.0(2) . . ?
C40 C35 K2 76.1(2) . . ?
C36 C35 K2 79.1(2) . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 C41 120.7(3) . . ?
C35 C36 C41 119.7(3) . . ?
C37 C36 K2 75.7(2) . . ?
C35 C36 K2 75.4(2) . . ?
C41 C36 K2 124.6(2) . . ?
C38 C37 C36 122.3(3) . . ?
C38 C37 K2 75.9(2) . . ?
C36 C37 K2 79.1(2) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
K2 C37 H37 116.6 . . ?
C37 C38 C39 118.1(3) . . ?
C37 C38 C44 121.9(5) . . ?
C39 C38 C44 119.4(5) . . ?
C37 C38 C102 122.2(5) . . ?
C39 C38 C102 119.4(5) . . ?
C37 C38 K2 79.0(3) . . ?
C39 C38 K2 77.0(2) . . ?
C44 C38 K2 121.5(7) . . ?
C102 C38 K2 107.9(6) . . ?
C38 C39 C40 122.3(3) . . ?
C38 C39 K2 77.6(3) . . ?
C40 C39 K2 77.9(2) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 H39 118.8 . . ?
K2 C39 H39 116.1 . . ?
C39 C40 C35 119.4(3) . . ?
C39 C40 C47 118.3(3) . . ?
C35 C40 C47 122.3(3) . . ?
C39 C40 K2 76.5(2) . . ?
C35 C40 K2 78.1(2) . . ?
C47 C40 K2 115.8(2) . . ?
C36 C41 C43 114.6(3) . . ?
C36 C41 C42 109.5(3) . . ?
C43 C41 C42 108.2(3) . . ?
C36 C41 H41 108.1 . . ?
C43 C41 H41 108.1 . . ?
C42 C41 H41 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C46 119.8(10) . . ?
C45 C44 C38 119.9(8) . . ?
C46 C44 C38 110.0(10) . . ?
C45 C44 H44 100.8 . . ?
C46 C44 H44 100.8 . . ?
C38 C44 H44 100.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 C49 111.3(3) . . ?
C40 C47 C48 112.2(3) . . ?
C49 C47 C48 110.0(3) . . ?
C40 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C55 C50 N3 122.1(3) . . ?
C55 C50 C51 118.9(3) . . ?
N3 C50 C51 118.8(3) . . ?
C55 C50 K1 76.18(18) . . ?
N3 C50 K1 113.16(19) . . ?
C51 C50 K1 77.31(18) . . ?
C52 C51 C50 119.2(3) . . ?
C52 C51 C56 120.5(3) . . ?
C50 C51 C56 120.1(3) . . ?
C52 C51 K1 73.75(19) . . ?
C50 C51 K1 77.23(18) . . ?
C56 C51 K1 124.1(2) . . ?
C53 C52 C51 122.7(3) . . ?
C53 C52 K1 75.8(2) . . ?
C51 C52 K1 80.93(19) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
K1 C52 H52 114.8 . . ?
C52 C53 C54 117.5(3) . . ?
C52 C53 C59 120.7(3) . . ?
C54 C53 C59 121.8(3) . . ?
C52 C53 K1 78.6(2) . . ?
C54 C53 K1 78.1(2) . . ?
C59 C53 K1 113.6(2) . . ?
C53 C54 C55 122.4(3) . . ?
C53 C54 K1 76.0(2) . . ?
C55 C54 K1 79.92(19) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
K1 C54 H54 115.6 . . ?
C54 C55 C50 119.2(3) . . ?
C54 C55 C62 118.0(3) . . ?
C50 C55 C62 122.8(3) . . ?
C54 C55 K1 74.49(19) . . ?
C50 C55 K1 78.50(18) . . ?
C62 C55 K1 116.9(2) . . ?
C51 C56 C57 109.7(3) . . ?
C51 C56 C58 114.1(3) . . ?
C57 C56 C58 109.0(3) . . ?
C51 C56 H56 108.0 . . ?
C57 C56 H56 108.0 . . ?
C58 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C61 C59 C53 112.1(3) . . ?
C61 C59 C60 111.8(4) . . ?
C53 C59 C60 110.7(3) . . ?
C61 C59 H59 107.3 . . ?
C53 C59 H59 107.3 . . ?
C60 C59 H59 107.3 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C62 C64 111.2(3) . . ?
C55 C62 C63 112.2(3) . . ?
C64 C62 C63 109.9(3) . . ?
C55 C62 H62 107.8 . . ?
C64 C62 H62 107.8 . . ?
C63 C62 H62 107.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C70 C65 C66 126.0(3) . . ?
C70 C65 O2 119.7(3) . . ?
C66 C65 O2 114.2(3) . . ?
N3 C66 C65 118.0(3) . . ?
N3 C66 C67 127.4(3) . . ?
C65 C66 C67 114.5(3) . . ?
C68 C67 C66 121.7(3) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 C79 120.5(3) . . ?
C67 C68 C79 119.2(3) . . ?
C68 C69 C70 120.6(3) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C65 C70 C69 116.7(3) . . ?
C65 C70 C71 118.6(3) . . ?
C69 C70 C71 124.7(3) . . ?
C72 C71 C80 111.8(3) . . ?
C72 C71 C70 107.8(3) . . ?
C80 C71 C70 111.1(3) . . ?
C72 C71 C81 109.1(3) . . ?
C80 C71 C81 107.9(3) . . ?
C70 C71 C81 109.1(3) . . ?
C77 C72 C73 116.6(4) . . ?
C77 C72 C71 118.8(3) . . ?
C73 C72 C71 124.6(3) . . ?
C72 C73 C74 120.3(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C75 C74 C73 120.4(4) . . ?
C75 C74 C83 120.9(5) . . ?
C73 C74 C83 118.7(5) . . ?
C75 C74 C106 118.0(7) . . ?
C73 C74 C106 116.5(7) . . ?
C74 C75 C76 122.0(4) . . ?
C74 C75 H75 119.0 . . ?
C76 C75 H75 119.0 . . ?
N4 C76 C75 128.0(4) . . ?
N4 C76 C77 117.5(3) . . ?
C75 C76 C77 114.5(3) . . ?
N4 C76 K2 80.2(2) . . ?
C75 C76 K2 113.3(3) . . ?
C77 C76 K2 73.3(2) . . ?
C72 C77 C76 125.9(3) . . ?
C72 C77 O2 119.8(3) . . ?
C76 C77 O2 114.2(3) . . ?
C72 C77 K2 115.8(2) . . ?
C76 C77 K2 80.3(2) . . ?
O2 C77 K2 74.64(17) . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C78 C79 C68 112.7(4) . . ?
C78 C79 H79A 109.1 . . ?
C68 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
C68 C79 H79B 109.1 . . ?
H79A C79 H79B 107.8 . . ?
C71 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C71 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 C83 C74 117.7(6) . . ?
C82 C83 H83A 107.9 . . ?
C74 C83 H83A 107.9 . . ?
C82 C83 H83B 107.9 . . ?
C74 C83 H83B 107.9 . . ?
H83A C83 H83B 107.2 . . ?
C85 C84 C89 119.2(4) . . ?
C85 C84 N4 119.8(4) . . ?
C89 C84 N4 121.0(4) . . ?
C86 C85 C84 119.3(4) . . ?
C86 C85 C90 119.9(4) . . ?
C84 C85 C90 120.7(3) . . ?
C87 C86 C85 122.1(5) . . ?
C87 C86 H86 118.9 . . ?
C85 C86 H86 118.9 . . ?
C86 C87 C88 117.6(4) . . ?
C86 C87 C107 121.5(7) . . ?
C88 C87 C107 120.9(7) . . ?
C86 C87 C93 121.0(6) . . ?
C88 C87 C93 121.3(6) . . ?
C87 C88 C89 123.2(5) . . ?
C87 C88 H88 118.4 . . ?
C89 C88 H88 118.4 . . ?
C88 C89 C84 118.4(5) . . ?
C88 C89 C96 119.0(4) . . ?
C84 C89 C96 122.5(4) . . ?
C85 C90 C91 114.5(3) . . ?
C85 C90 C92 110.7(4) . . ?
C91 C90 C92 109.1(4) . . ?
C85 C90 K2 115.5(2) . . ?
C91 C90 K2 127.9(3) . . ?
C92 C90 K2 64.7(2) . . ?
C85 C90 H90 107.4 . . ?
C91 C90 H90 107.4 . . ?
C92 C90 H90 107.4 . . ?
K2 C90 H90 43.4 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 K2 89.0(2) . . ?
C90 C92 H92A 109.5 . . ?
K2 C92 H92A 63.4 . . ?
C90 C92 H92B 109.5 . . ?
K2 C92 H92B 161.4 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
K2 C92 H92C 61.0 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C93 C94 109.4(8) . . ?
C87 C93 C95 111.3(9) . . ?
C94 C93 C95 109.6(7) . . ?
C87 C93 H93 108.8 . . ?
C94 C93 H93 108.8 . . ?
C95 C93 H93 108.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C89 111.0(4) . . ?
C97 C96 C98 109.5(5) . . ?
C89 C96 C98 112.1(5) . . ?
C97 C96 H96 108.0 . . ?
C89 C96 H96 108.0 . . ?
C98 C96 H96 108.0 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C4 C99 C100 112.2(7) . . ?
C4 C99 C101 110.4(6) . . ?
C100 C99 C101 108.4(8) . . ?
C4 C99 H99 108.6 . . ?
C100 C99 H99 108.6 . . ?
C101 C99 H99 108.6 . . ?
C99 C100 H10M 109.5 . . ?
C99 C100 H10N 109.5 . . ?
H10M C100 H10N 109.5 . . ?
C99 C100 H10O 109.5 . . ?
H10M C100 H10O 109.5 . . ?
H10N C100 H10O 109.5 . . ?
C99 C101 H10P 109.5 . . ?
C99 C101 H10Q 109.5 . . ?
H10P C101 H10Q 109.5 . . ?
C99 C101 H10R 109.5 . . ?
H10P C101 H10R 109.5 . . ?
H10Q C101 H10R 109.5 . . ?
C104 C102 C103 112.8(11) . . ?
C104 C102 C38 112.3(9) . . ?
C103 C102 C38 112.4(10) . . ?
C104 C102 H102 106.2 . . ?
C103 C102 H102 106.2 . . ?
C38 C102 H102 106.2 . . ?
C102 C103 K2 94.5(7) . . ?
C102 C103 H10A 109.5 . . ?
K2 C103 H10A 52.4 . . ?
C102 C103 H10B 109.5 . . ?
K2 C103 H10B 68.2 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
K2 C103 H10C 154.7 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C106 C105 H10U 109.5 . . ?
C106 C105 H10V 109.5 . . ?
H10U C105 H10V 109.5 . . ?
C106 C105 H10W 109.5 . . ?
H10U C105 H10W 109.5 . . ?
H10V C105 H10W 109.5 . . ?
C105 C106 C74 90.1(19) . . ?
C105 C106 H10S 113.6 . . ?
C74 C106 H10S 113.6 . . ?
C105 C106 H10T 113.6 . . ?
C74 C106 H10T 113.6 . . ?
H10S C106 H10T 110.9 . . ?
C87 C107 C109 113.0(9) . . ?
C87 C107 C108 108.5(10) . . ?
C109 C107 C108 115.8(19) . . ?
C87 C107 H107 106.3 . . ?
C109 C107 H107 106.3 . . ?
C108 C107 H107 106.3 . . ?
C107 C108 H10G 109.5 . . ?
C107 C108 H10H 109.5 . . ?
H10G C108 H10H 109.5 . . ?
C107 C108 H10I 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C107 C109 H10J 109.5 . . ?
C107 C109 H10K 109.5 . . ?
H10J C109 H10K 109.5 . . ?
C107 C109 H10L 109.5 . . ?
H10J C109 H10L 109.5 . . ?
H10K C109 H10L 109.5 . . ?
C111 C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C111 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C112 C111 C110 113.0(12) . . ?
C112 C111 H11G 109.0 . . ?
C110 C111 H11G 109.0 . . ?
C112 C111 H11H 109.0 . . ?
C110 C111 H11H 109.0 . . ?
H11G C111 H11H 107.8 . . ?
C111 C112 C113 115.4(11) . . ?
C111 C112 H11I 108.4 . . ?
C113 C112 H11I 108.4 . . ?
C111 C112 H11J 108.4 . . ?
C113 C112 H11J 108.4 . . ?
H11I C112 H11J 107.5 . . ?
C112 C113 C114 112.2(10) . . ?
C112 C113 H11K 109.2 . . ?
C114 C113 H11K 109.2 . . ?
C112 C113 H11L 109.2 . . ?
C114 C113 H11L 109.2 . . ?
H11K C113 H11L 107.9 . . ?
C113 C114 H11M 109.5 . . ?
C113 C114 H11N 109.5 . . ?
H11M C114 H11N 109.5 . . ?
C113 C114 H11O 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C116 C115 H11Y 109.5 . . ?
C116 C115 HB 109.5 . . ?
H11Y C115 HB 109.5 . . ?
C116 C115 HC 109.5 . . ?
H11Y C115 HC 109.5 . . ?
HB C115 HC 109.5 . . ?
C117 C116 C115 116.4(12) . . ?
C117 C116 H11W 108.2 . . ?
C115 C116 H11W 108.2 . . ?
C117 C116 H11X 108.2 . . ?
C115 C116 H11X 108.2 . . ?
H11W C116 H11X 107.3 . . ?
C116 C117 C118 115.5(12) . . ?
C116 C117 H11U 108.4 . . ?
C118 C117 H11U 108.4 . . ?
C116 C117 H11V 108.4 . . ?
C118 C117 H11V 108.4 . . ?
H11U C117 H11V 107.5 . . ?
C117 C118 C119 112.1(12) . . ?
C117 C118 H11S 109.2 . . ?
C119 C118 H11S 109.2 . . ?
C117 C118 H11T 109.2 . . ?
C119 C118 H11T 109.2 . . ?
H11S C118 H11T 107.9 . . ?
C118 C119 H11P 109.5 . . ?
C118 C119 H11Q 109.5 . . ?
H11P C119 H11Q 109.5 . . ?
C118 C119 H11R 109.5 . . ?
H11P C119 H11R 109.5 . . ?
H11Q C119 H11R 109.5 . . ?
C121 C120 H12M 109.5 . . ?
C121 C120 H12N 109.5 . . ?
H12M C120 H12N 109.5 . . ?
C121 C120 H12O 109.5 . . ?
H12M C120 H12O 109.5 . . ?
H12N C120 H12O 109.5 . . ?
C122 C121 C120 115.5(10) . . ?
C122 C121 H12K 108.4 . . ?
C120 C121 H12K 108.4 . . ?
C122 C121 H12L 108.4 . . ?
C120 C121 H12L 108.4 . . ?
H12K C121 H12L 107.5 . . ?
C121 C122 C123 113.2(9) . . ?
C121 C122 H12I 108.9 . . ?
C123 C122 H12I 108.9 . . ?
C121 C122 H12J 108.9 . . ?
C123 C122 H12J 108.9 . . ?
H12I C122 H12J 107.7 . . ?
C122 C123 C124 112.9(10) . . ?
C122 C123 H12G 109.0 . . ?
C124 C123 H12G 109.0 . . ?
C122 C123 H12H 109.0 . . ?
C124 C123 H12H 109.0 . . ?
H12G C123 H12H 107.8 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C126 C125 H12P 109.5 . . ?
C126 C125 H12Q 109.5 . . ?
H12P C125 H12Q 109.5 . . ?
C126 C125 H12R 109.5 . . ?
H12P C125 H12R 109.5 . . ?
H12Q C125 H12R 109.5 . . ?
C125 C126 C127 111.1(14) . . ?
C125 C126 H12S 109.4 . . ?
C127 C126 H12S 109.4 . . ?
C125 C126 H12T 109.4 . . ?
C127 C126 H12T 109.4 . . ?
H12S C126 H12T 108.0 . . ?
C128 C127 C126 116.9(17) . . ?
C128 C127 H12U 108.1 . . ?
C126 C127 H12U 108.1 . . ?
C128 C127 H12V 108.1 . . ?
C126 C127 H12V 108.1 . . ?
H12U C127 H12V 107.3 . . ?
C127 C128 C129 113.5(16) . . ?
C127 C128 H12W 108.9 . . ?
C129 C128 H12W 108.9 . . ?
C127 C128 H12X 108.9 . . ?
C129 C128 H12X 108.9 . . ?
H12W C128 H12X 107.7 . . ?
C128 C129 H12Y 109.5 . . ?
C128 C129 H 109.5 . . ?
H12Y C129 H 109.5 . . ?
C128 C129 HA 109.5 . . ?
H12Y C129 HA 109.5 . . ?
H C129 HA 109.5 . . ?
C131 C130 H13A 109.5 . . ?
C131 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C131 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C132 C131 C130 116.3(12) . . ?
C132 C131 H13D 108.2 . . ?
C130 C131 H13D 108.2 . . ?
C132 C131 H13E 108.2 . . ?
C130 C131 H13E 108.2 . . ?
H13D C131 H13E 107.4 . . ?
C131 C132 C133 121.6(12) . . ?
C131 C132 H13F 106.9 . . ?
C133 C132 H13F 106.9 . . ?
C131 C132 H13G 106.9 . . ?
C133 C132 H13G 106.9 . . ?
H13F C132 H13G 106.7 . . ?
C132 C133 C134 116.6(13) . . ?
C132 C133 H13H 108.1 . . ?
C134 C133 H13H 108.1 . . ?
C132 C133 H13I 108.1 . . ?
C134 C133 H13I 108.1 . . ?
H13H C133 H13I 107.3 . . ?
C133 C134 H13J 109.5 . . ?
C133 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C133 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.986(2) . ?
K1 C16 3.005(3) . ?
K1 C17 3.059(3) . ?
K1 C53 3.113(3) . ?
K1 C54 3.139(4) . ?
K1 C52 3.147(3) . ?
K1 N1 3.154(3) . ?
K1 C8 3.182(4) . ?
K1 C55 3.207(3) . ?
K1 C50 3.236(3) . ?
K1 C51 3.237(3) . ?
K1 Mg1 3.3878(12) . ?
K2 O2 2.987(2) . ?
K2 C77 3.032(4) . ?
K2 C76 3.121(4) . ?
K2 C92 3.149(5) . ?
K2 C39 3.156(4) . ?
K2 C38 3.163(4) . ?
K2 C40 3.173(4) . ?
K2 N4 3.192(3) . ?
K2 C35 3.198(3) . ?
K2 C37 3.202(4) . ?
K2 C36 3.246(4) . ?
K2 Mg2 3.3974(13) . ?
Mg1 N2 2.121(3) . ?
Mg1 N1 2.166(3) . ?
Mg1 O1 2.197(2) . ?
Mg1 Mg2 3.1369(15) . ?
Mg2 N3 2.117(3) . ?
Mg2 N4 2.150(3) . ?
Mg2 O2 2.196(2) . ?
O1 C28 1.409(4) . ?
O1 C16 1.412(4) . ?
O2 C65 1.405(4) . ?
O2 C77 1.412(4) . ?
N1 C17 1.380(4) . ?
N1 C1 1.430(4) . ?
N2 C27 1.367(4) . ?
N2 C35 1.414(4) . ?
N3 C66 1.379(4) . ?
N3 C50 1.415(4) . ?
N4 C76 1.389(5) . ?
N4 C84 1.444(5) . ?
C1 C2 1.410(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.408(5) . ?
C2 C7 1.515(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 C10 1.516(6) . ?
C4 C99 1.518(6) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.529(5) . ?
C7 C9 1.521(5) . ?
C7 C8 1.539(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.537(7) . ?
C10 C11 1.539(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.521(6) . ?
C13 C15 1.537(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.384(5) . ?
C16 C17 1.411(5) . ?
C17 C18 1.414(4) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 C30 1.516(5) . ?
C20 C21 1.405(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.524(5) . ?
C22 C32 1.532(5) . ?
C22 C23 1.537(4) . ?
C22 C31 1.541(5) . ?
C23 C28 1.382(5) . ?
C23 C24 1.401(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(5) . ?
C25 C34 1.517(5) . ?
C26 C27 1.404(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(4) . ?
C29 C30 1.528(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.514(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.421(5) . ?
C35 C36 1.422(5) . ?
C36 C37 1.407(5) . ?
C36 C41 1.516(5) . ?
C37 C38 1.385(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.387(5) . ?
C38 C44 1.522(6) . ?
C38 C102 1.527(6) . ?
C39 C40 1.405(4) . ?
C39 H39 0.9500 . ?
C40 C47 1.514(5) . ?
C41 C43 1.521(5) . ?
C41 C42 1.542(6) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.491(9) . ?
C44 C46 1.507(9) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.525(5) . ?
C47 C48 1.527(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C55 1.412(5) . ?
C50 C51 1.426(4) . ?
C51 C52 1.402(4) . ?
C51 C56 1.520(5) . ?
C52 C53 1.386(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.399(5) . ?
C53 C59 1.523(4) . ?
C54 C55 1.407(4) . ?
C54 H54 0.9500 . ?
C55 C62 1.518(4) . ?
C56 C57 1.533(5) . ?
C56 C58 1.535(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C61 1.521(5) . ?
C59 C60 1.534(5) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C64 1.527(5) . ?
C62 C63 1.539(5) . ?
C62 H62 1.0000 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C70 1.381(5) . ?
C65 C66 1.404(4) . ?
C66 C67 1.406(5) . ?
C67 C68 1.399(5) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(5) . ?
C68 C79 1.518(5) . ?
C69 C70 1.400(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.540(5) . ?
C71 C72 1.523(6) . ?
C71 C80 1.531(5) . ?
C71 C81 1.545(6) . ?
C72 C77 1.380(5) . ?
C72 C73 1.396(5) . ?
C73 C74 1.403(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(6) . ?
C74 C83 1.519(5) . ?
C74 C106 1.545(7) . ?
C75 C76 1.399(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.410(5) . ?
C78 C79 1.511(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.515(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.408(6) . ?
C84 C89 1.410(6) . ?
C85 C86 1.402(6) . ?
C85 C90 1.519(6) . ?
C86 C87 1.377(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.380(7) . ?
C87 C107 1.517(7) . ?
C87 C93 1.522(5) . ?
C88 C89 1.397(6) . ?
C88 H88 0.9500 . ?
C89 C96 1.518(7) . ?
C90 C91 1.538(6) . ?
C90 C92 1.542(5) . ?
C90 H90 1.0000 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.541(7) . ?
C93 C95 1.541(7) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.516(7) . ?
C96 C98 1.521(8) . ?
C96 H96 1.0000 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.526(8) . ?
C99 C101 1.530(9) . ?
C99 H99 1.0000 . ?
C100 H10M 0.9800 . ?
C100 H10N 0.9800 . ?
C100 H10O 0.9800 . ?
C101 H10P 0.9800 . ?
C101 H10Q 0.9800 . ?
C101 H10R 0.9800 . ?
C102 C104 1.512(9) . ?
C102 C103 1.527(9) . ?
C102 H102 1.0000 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 C106 1.534(10) . ?
C105 H10U 0.9800 . ?
C105 H10V 0.9800 . ?
C105 H10W 0.9800 . ?
C106 H10S 0.9900 . ?
C106 H10T 0.9900 . ?
C107 C109 1.528(10) . ?
C107 C108 1.532(10) . ?
C107 H107 1.0000 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 H10J 0.9800 . ?
C109 H10K 0.9800 . ?
C109 H10L 0.9800 . ?
C110 C111 1.512(11) . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C111 C112 1.476(10) . ?
C111 H11G 0.9900 . ?
C111 H11H 0.9900 . ?
C112 C113 1.489(10) . ?
C112 H11I 0.9900 . ?
C112 H11J 0.9900 . ?
C113 C114 1.514(10) . ?
C113 H11K 0.9900 . ?
C113 H11L 0.9900 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C115 C116 1.515(11) . ?
C115 H11Y 0.9800 . ?
C115 HB 0.9800 . ?
C115 HC 0.9800 . ?
C116 C117 1.498(11) . ?
C116 H11W 0.9900 . ?
C116 H11X 0.9900 . ?
C117 C118 1.516(10) . ?
C117 H11U 0.9900 . ?
C117 H11V 0.9900 . ?
C118 C119 1.516(11) . ?
C118 H11S 0.9900 . ?
C118 H11T 0.9900 . ?
C119 H11P 0.9800 . ?
C119 H11Q 0.9800 . ?
C119 H11R 0.9800 . ?
C120 C121 1.545(13) . ?
C120 H12M 0.9800 . ?
C120 H12N 0.9800 . ?
C120 H12O 0.9800 . ?
C121 C122 1.521(11) . ?
C121 H12K 0.9900 . ?
C121 H12L 0.9900 . ?
C122 C123 1.531(10) . ?
C122 H12I 0.9900 . ?
C122 H12J 0.9900 . ?
C123 C124 1.534(13) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C125 C126 1.496(12) . ?
C125 H12P 0.9800 . ?
C125 H12Q 0.9800 . ?
C125 H12R 0.9800 . ?
C126 C127 1.523(12) . ?
C126 H12S 0.9900 . ?
C126 H12T 0.9900 . ?
C127 C128 1.501(12) . ?
C127 H12U 0.9900 . ?
C127 H12V 0.9900 . ?
C128 C129 1.520(13) . ?
C128 H12W 0.9900 . ?
C128 H12X 0.9900 . ?
C129 H12Y 0.9800 . ?
C129 H 0.9800 . ?
C129 HA 0.9800 . ?
C130 C131 1.518(12) . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C131 C132 1.434(13) . ?
C131 H13D 0.9900 . ?
C131 H13E 0.9900 . ?
C132 C133 1.448(12) . ?
C132 H13F 0.9900 . ?
C132 H13G 0.9900 . ?
C133 C134 1.463(14) . ?
C133 H13H 0.9900 . ?
C133 H13I 0.9900 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C17 N1 C1 C2 -111.5(3) . . . . ?
Mg1 N1 C1 C2 79.6(4) . . . . ?
K1 N1 C1 C2 -23.5(4) . . . . ?
C17 N1 C1 C6 70.1(4) . . . . ?
Mg1 N1 C1 C6 -98.8(3) . . . . ?
K1 N1 C1 C6 158.2(2) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
N1 C1 C2 C3 -177.5(3) . . . . ?
C6 C1 C2 C7 -176.3(3) . . . . ?
N1 C1 C2 C7 5.3(5) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C7 C2 C3 C4 176.5(3) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C2 C3 C4 C10 -179.2(8) . . . . ?
C2 C3 C4 C99 176.1(5) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C10 C4 C5 C6 -179.5(8) . . . . ?
C99 C4 C5 C6 -174.8(6) . . . . ?
C4 C5 C6 C1 -1.9(6) . . . . ?
C4 C5 C6 C13 177.5(4) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
N1 C1 C6 C5 178.8(3) . . . . ?
C2 C1 C6 C13 -179.0(3) . . . . ?
N1 C1 C6 C13 -0.6(5) . . . . ?
C3 C2 C7 C9 29.2(4) . . . . ?
C1 C2 C7 C9 -153.6(3) . . . . ?
C3 C2 C7 C8 -95.2(4) . . . . ?
C1 C2 C7 C8 81.9(4) . . . . ?
C3 C2 C7 K1 -166.2(3) . . . . ?
C1 C2 C7 K1 10.9(4) . . . . ?
C2 C7 C8 K1 -109.3(2) . . . . ?
C9 C7 C8 K1 124.0(3) . . . . ?
C5 C4 C10 C12 -9.1(16) . . . . ?
C3 C4 C10 C12 169.2(11) . . . . ?
C5 C4 C10 C11 116.6(10) . . . . ?
C3 C4 C10 C11 -65.1(13) . . . . ?
C5 C6 C13 C14 -56.5(5) . . . . ?
C1 C6 C13 C14 122.9(4) . . . . ?
C5 C6 C13 C15 66.6(5) . . . . ?
C1 C6 C13 C15 -114.0(4) . . . . ?
C28 O1 C16 C21 -38.9(4) . . . . ?
Mg1 O1 C16 C21 -175.7(2) . . . . ?
K1 O1 C16 C21 112.7(3) . . . . ?
C28 O1 C16 C17 138.0(3) . . . . ?
Mg1 O1 C16 C17 1.2(3) . . . . ?
K1 O1 C16 C17 -70.4(2) . . . . ?
C28 O1 C16 K1 -151.6(2) . . . . ?
Mg1 O1 C16 K1 71.63(13) . . . . ?
C1 N1 C17 C16 -167.7(3) . . . . ?
Mg1 N1 C17 C16 2.3(4) . . . . ?
K1 N1 C17 C16 67.1(3) . . . . ?
C1 N1 C17 C18 13.7(5) . . . . ?
Mg1 N1 C17 C18 -176.3(3) . . . . ?
K1 N1 C17 C18 -111.6(3) . . . . ?
C1 N1 C17 K1 125.3(2) . . . . ?
Mg1 N1 C17 K1 -64.75(16) . . . . ?
C21 C16 C17 N1 174.4(3) . . . . ?
O1 C16 C17 N1 -2.3(4) . . . . ?
K1 C16 C17 N1 -70.8(3) . . . . ?
C21 C16 C17 C18 -6.8(5) . . . . ?
O1 C16 C17 C18 176.5(3) . . . . ?
K1 C16 C17 C18 108.0(3) . . . . ?
C21 C16 C17 K1 -114.8(3) . . . . ?
O1 C16 C17 K1 68.5(2) . . . . ?
N1 C17 C18 C19 -177.4(3) . . . . ?
C16 C17 C18 C19 3.9(5) . . . . ?
K1 C17 C18 C19 86.4(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C18 C19 C30 -178.6(3) . . . . ?
C18 C19 C20 C21 -2.2(5) . . . . ?
C30 C19 C20 C21 176.5(3) . . . . ?
C17 C16 C21 C20 5.0(5) . . . . ?
O1 C16 C21 C20 -178.5(3) . . . . ?
K1 C16 C21 C20 -90.3(3) . . . . ?
C17 C16 C21 C22 -176.4(3) . . . . ?
O1 C16 C21 C22 0.1(4) . . . . ?
K1 C16 C21 C22 88.3(3) . . . . ?
C19 C20 C21 C16 -0.2(5) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
C16 C21 C22 C32 158.3(3) . . . . ?
C20 C21 C22 C32 -23.2(5) . . . . ?
C16 C21 C22 C23 35.9(4) . . . . ?
C20 C21 C22 C23 -145.6(3) . . . . ?
C16 C21 C22 C31 -82.6(4) . . . . ?
C20 C21 C22 C31 95.9(4) . . . . ?
C21 C22 C23 C28 -36.8(4) . . . . ?
C32 C22 C23 C28 -159.4(3) . . . . ?
C31 C22 C23 C28 81.1(4) . . . . ?
C21 C22 C23 C24 141.9(3) . . . . ?
C32 C22 C23 C24 19.3(5) . . . . ?
C31 C22 C23 C24 -100.2(4) . . . . ?
C28 C23 C24 C25 0.1(5) . . . . ?
C22 C23 C24 C25 -178.5(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C23 C24 C25 C34 175.9(3) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C34 C25 C26 C27 -175.5(3) . . . . ?
C35 N2 C27 C26 13.2(5) . . . . ?
Mg1 N2 C27 C26 -176.8(3) . . . . ?
C35 N2 C27 C28 -170.0(3) . . . . ?
Mg1 N2 C27 C28 0.0(4) . . . . ?
C25 C26 C27 N2 175.9(3) . . . . ?
C25 C26 C27 C28 -1.0(5) . . . . ?
C24 C23 C28 C27 -0.9(5) . . . . ?
C22 C23 C28 C27 177.9(3) . . . . ?
C24 C23 C28 O1 -177.5(3) . . . . ?
C22 C23 C28 O1 1.3(4) . . . . ?
N2 C27 C28 C23 -175.8(3) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
N2 C27 C28 O1 0.9(4) . . . . ?
C26 C27 C28 O1 178.0(3) . . . . ?
C16 O1 C28 C23 37.9(4) . . . . ?
Mg1 O1 C28 C23 175.7(2) . . . . ?
K1 O1 C28 C23 -68.1(5) . . . . ?
C16 O1 C28 C27 -139.1(3) . . . . ?
Mg1 O1 C28 C27 -1.3(3) . . . . ?
K1 O1 C28 C27 114.9(4) . . . . ?
C20 C19 C30 C29 -100.3(5) . . . . ?
C18 C19 C30 C29 78.5(5) . . . . ?
C26 C25 C34 C33 71.7(6) . . . . ?
C24 C25 C34 C33 -104.1(5) . . . . ?
C27 N2 C35 C40 67.3(4) . . . . ?
Mg1 N2 C35 C40 -101.8(3) . . . . ?
C27 N2 C35 C36 -116.0(3) . . . . ?
Mg1 N2 C35 C36 74.9(4) . . . . ?
C27 N2 C35 K2 154.3(2) . . . . ?
Mg1 N2 C35 K2 -14.8(3) . . . . ?
N2 C35 C36 C37 -173.2(3) . . . . ?
C40 C35 C36 C37 3.7(5) . . . . ?
K2 C35 C36 C37 -63.9(3) . . . . ?
N2 C35 C36 C41 12.5(5) . . . . ?
C40 C35 C36 C41 -170.7(3) . . . . ?
K2 C35 C36 C41 121.7(3) . . . . ?
N2 C35 C36 K2 -109.3(3) . . . . ?
C40 C35 C36 K2 67.5(3) . . . . ?
C35 C36 C37 C38 -1.7(6) . . . . ?
C41 C36 C37 C38 172.6(4) . . . . ?
K2 C36 C37 C38 -65.5(4) . . . . ?
C35 C36 C37 K2 63.7(3) . . . . ?
C41 C36 C37 K2 -122.0(3) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
K2 C37 C38 C39 -68.7(4) . . . . ?
C36 C37 C38 C44 -172.5(8) . . . . ?
K2 C37 C38 C44 120.4(9) . . . . ?
C36 C37 C38 C102 171.4(8) . . . . ?
K2 C37 C38 C102 104.3(8) . . . . ?
C36 C37 C38 K2 67.1(4) . . . . ?
C37 C38 C39 C40 3.0(7) . . . . ?
C44 C38 C39 C40 174.1(8) . . . . ?
C102 C38 C39 C40 -170.2(8) . . . . ?
K2 C38 C39 C40 -66.8(4) . . . . ?
C37 C38 C39 K2 69.8(4) . . . . ?
C44 C38 C39 K2 -119.1(8) . . . . ?
C102 C38 C39 K2 -103.4(8) . . . . ?
C38 C39 C40 C35 -1.1(6) . . . . ?
K2 C39 C40 C35 -67.8(3) . . . . ?
C38 C39 C40 C47 178.9(4) . . . . ?
K2 C39 C40 C47 112.3(3) . . . . ?
C38 C39 C40 K2 66.7(4) . . . . ?
N2 C35 C40 C39 174.4(3) . . . . ?
C36 C35 C40 C39 -2.3(5) . . . . ?
K2 C35 C40 C39 66.9(3) . . . . ?
N2 C35 C40 C47 -5.6(5) . . . . ?
C36 C35 C40 C47 177.7(3) . . . . ?
K2 C35 C40 C47 -113.1(3) . . . . ?
N2 C35 C40 K2 107.5(3) . . . . ?
C36 C35 C40 K2 -69.2(3) . . . . ?
C37 C36 C41 C43 14.7(5) . . . . ?
C35 C36 C41 C43 -171.0(3) . . . . ?
K2 C36 C41 C43 -78.7(4) . . . . ?
C37 C36 C41 C42 -107.0(4) . . . . ?
C35 C36 C41 C42 67.3(4) . . . . ?
K2 C36 C41 C42 159.6(2) . . . . ?
C37 C38 C44 C45 24.5(18) . . . . ?
C39 C38 C44 C45 -146.2(12) . . . . ?
K2 C38 C44 C45 121.3(13) . . . . ?
C37 C38 C44 C46 -120.4(9) . . . . ?
C39 C38 C44 C46 68.8(13) . . . . ?
K2 C38 C44 C46 -23.7(12) . . . . ?
C39 C40 C47 C49 -65.7(4) . . . . ?
C35 C40 C47 C49 114.3(4) . . . . ?
K2 C40 C47 C49 22.3(3) . . . . ?
C39 C40 C47 C48 58.0(5) . . . . ?
C35 C40 C47 C48 -122.0(4) . . . . ?
K2 C40 C47 C48 146.0(3) . . . . ?
C66 N3 C50 C55 65.4(4) . . . . ?
Mg2 N3 C50 C55 -98.8(3) . . . . ?
C66 N3 C50 C51 -119.0(3) . . . . ?
Mg2 N3 C50 C51 76.9(3) . . . . ?
C66 N3 C50 K1 153.2(2) . . . . ?
Mg2 N3 C50 K1 -11.0(3) . . . . ?
C55 C50 C51 C52 3.2(5) . . . . ?
N3 C50 C51 C52 -172.6(3) . . . . ?
K1 C50 C51 C52 -62.9(3) . . . . ?
C55 C50 C51 C56 -171.6(3) . . . . ?
N3 C50 C51 C56 12.6(5) . . . . ?
K1 C50 C51 C56 122.2(3) . . . . ?
C55 C50 C51 K1 66.2(3) . . . . ?
N3 C50 C51 K1 -109.6(3) . . . . ?
C50 C51 C52 C53 -1.8(5) . . . . ?
C56 C51 C52 C53 173.0(3) . . . . ?
K1 C51 C52 C53 -66.6(3) . . . . ?
C50 C51 C52 K1 64.8(3) . . . . ?
C56 C51 C52 K1 -120.4(3) . . . . ?
C51 C52 C53 C54 -0.8(5) . . . . ?
K1 C52 C53 C54 -70.0(3) . . . . ?
C51 C52 C53 C59 180.0(3) . . . . ?
K1 C52 C53 C59 110.8(3) . . . . ?
C51 C52 C53 K1 69.2(3) . . . . ?
C52 C53 C54 C55 2.1(5) . . . . ?
C59 C53 C54 C55 -178.7(3) . . . . ?
K1 C53 C54 C55 -68.2(3) . . . . ?
C52 C53 C54 K1 70.3(3) . . . . ?
C59 C53 C54 K1 -110.5(3) . . . . ?
C53 C54 C55 C50 -0.6(5) . . . . ?
K1 C54 C55 C50 -66.9(3) . . . . ?
C53 C54 C55 C62 178.8(3) . . . . ?
K1 C54 C55 C62 112.6(3) . . . . ?
C53 C54 C55 K1 66.2(3) . . . . ?
N3 C50 C55 C54 173.6(3) . . . . ?
C51 C50 C55 C54 -2.0(5) . . . . ?
K1 C50 C55 C54 64.7(3) . . . . ?
N3 C50 C55 C62 -5.8(5) . . . . ?
C51 C50 C55 C62 178.5(3) . . . . ?
K1 C50 C55 C62 -114.7(3) . . . . ?
N3 C50 C55 K1 108.9(3) . . . . ?
C51 C50 C55 K1 -66.8(3) . . . . ?
C52 C51 C56 C57 -107.0(4) . . . . ?
C50 C51 C56 C57 67.8(4) . . . . ?
K1 C51 C56 C57 162.6(2) . . . . ?
C52 C51 C56 C58 15.5(5) . . . . ?
C50 C51 C56 C58 -169.7(3) . . . . ?
K1 C51 C56 C58 -74.9(3) . . . . ?
C52 C53 C59 C61 -119.3(4) . . . . ?
C54 C53 C59 C61 61.6(5) . . . . ?
K1 C53 C59 C61 -28.8(4) . . . . ?
C52 C53 C59 C60 115.1(4) . . . . ?
C54 C53 C59 C60 -64.0(5) . . . . ?
K1 C53 C59 C60 -154.4(3) . . . . ?
C54 C55 C62 C64 -64.1(4) . . . . ?
C50 C55 C62 C64 115.3(3) . . . . ?
K1 C55 C62 C64 21.9(3) . . . . ?
C54 C55 C62 C63 59.5(4) . . . . ?
C50 C55 C62 C63 -121.1(3) . . . . ?
K1 C55 C62 C63 145.5(2) . . . . ?
C77 O2 C65 C70 38.2(4) . . . . ?
Mg2 O2 C65 C70 176.9(3) . . . . ?
K2 O2 C65 C70 -68.5(5) . . . . ?
C77 O2 C65 C66 -138.6(3) . . . . ?
Mg2 O2 C65 C66 0.1(4) . . . . ?
K2 O2 C65 C66 114.7(3) . . . . ?
C50 N3 C66 C65 -167.8(3) . . . . ?
Mg2 N3 C66 C65 -2.5(4) . . . . ?
C50 N3 C66 C67 13.5(5) . . . . ?
Mg2 N3 C66 C67 178.7(3) . . . . ?
C70 C65 C66 N3 -175.0(3) . . . . ?
O2 C65 C66 N3 1.6(4) . . . . ?
C70 C65 C66 C67 3.9(5) . . . . ?
O2 C65 C66 C67 -179.5(3) . . . . ?
N3 C66 C67 C68 178.1(3) . . . . ?
C65 C66 C67 C68 -0.7(5) . . . . ?
C66 C67 C68 C69 -2.0(6) . . . . ?
C66 C67 C68 C79 -179.9(4) . . . . ?
C67 C68 C69 C70 1.8(6) . . . . ?
C79 C68 C69 C70 179.7(4) . . . . ?
C66 C65 C70 C69 -4.2(6) . . . . ?
O2 C65 C70 C69 179.4(3) . . . . ?
C66 C65 C70 C71 175.2(3) . . . . ?
O2 C65 C70 C71 -1.2(5) . . . . ?
C68 C69 C70 C65 1.1(6) . . . . ?
C68 C69 C70 C71 -178.2(4) . . . . ?
C65 C70 C71 C72 -33.4(5) . . . . ?
C69 C70 C71 C72 145.9(4) . . . . ?
C65 C70 C71 C80 -156.3(4) . . . . ?
C69 C70 C71 C80 23.0(6) . . . . ?
C65 C70 C71 C81 84.9(4) . . . . ?
C69 C70 C71 C81 -95.9(4) . . . . ?
C80 C71 C72 C77 156.4(4) . . . . ?
C70 C71 C72 C77 34.0(5) . . . . ?
C81 C71 C72 C77 -84.3(4) . . . . ?
C80 C71 C72 C73 -25.0(6) . . . . ?
C70 C71 C72 C73 -147.4(4) . . . . ?
C81 C71 C72 C73 94.3(5) . . . . ?
C77 C72 C73 C74 -0.2(7) . . . . ?
C71 C72 C73 C74 -178.8(5) . . . . ?
C72 C73 C74 C75 -1.5(9) . . . . ?
C72 C73 C74 C83 179.3(7) . . . . ?
C72 C73 C74 C106 152.5(11) . . . . ?
C73 C74 C75 C76 -0.8(9) . . . . ?
C83 C74 C75 C76 178.4(7) . . . . ?
C106 C74 C75 C76 -154.5(11) . . . . ?
C84 N4 C76 C75 13.4(6) . . . . ?
Mg2 N4 C76 C75 -176.9(4) . . . . ?
K2 N4 C76 C75 -111.9(5) . . . . ?
C84 N4 C76 C77 -169.5(3) . . . . ?
Mg2 N4 C76 C77 0.2(5) . . . . ?
K2 N4 C76 C77 65.2(3) . . . . ?
C84 N4 C76 K2 125.3(3) . . . . ?
Mg2 N4 C76 K2 -65.0(2) . . . . ?
C74 C75 C76 N4 -178.4(5) . . . . ?
C74 C75 C76 C77 4.4(8) . . . . ?
C74 C75 C76 K2 85.9(6) . . . . ?
C73 C72 C77 C76 4.5(6) . . . . ?
C71 C72 C77 C76 -176.8(4) . . . . ?
C73 C72 C77 O2 -178.8(4) . . . . ?
C71 C72 C77 O2 -0.1(5) . . . . ?
C73 C72 C77 K2 -92.3(4) . . . . ?
C71 C72 C77 K2 86.4(4) . . . . ?
N4 C76 C77 C72 175.9(4) . . . . ?
C75 C76 C77 C72 -6.5(6) . . . . ?
K2 C76 C77 C72 -115.0(4) . . . . ?
N4 C76 C77 O2 -0.9(5) . . . . ?
C75 C76 C77 O2 176.6(4) . . . . ?
K2 C76 C77 O2 68.2(3) . . . . ?
N4 C76 C77 K2 -69.1(3) . . . . ?
C75 C76 C77 K2 108.4(4) . . . . ?
C65 O2 C77 C72 -37.7(4) . . . . ?
Mg2 O2 C77 C72 -175.9(3) . . . . ?
K2 O2 C77 C72 111.3(3) . . . . ?
C65 O2 C77 C76 139.3(3) . . . . ?
Mg2 O2 C77 C76 1.2(4) . . . . ?
K2 O2 C77 C76 -71.6(3) . . . . ?
C65 O2 C77 K2 -149.0(2) . . . . ?
Mg2 O2 C77 K2 72.80(14) . . . . ?
C69 C68 C79 C78 -94.2(5) . . . . ?
C67 C68 C79 C78 83.7(5) . . . . ?
C75 C74 C83 C82 -41.7(13) . . . . ?
C73 C74 C83 C82 137.6(8) . . . . ?
C76 N4 C84 C85 -108.7(4) . . . . ?
Mg2 N4 C84 C85 83.0(4) . . . . ?
K2 N4 C84 C85 -21.0(4) . . . . ?
C76 N4 C84 C89 70.9(4) . . . . ?
Mg2 N4 C84 C89 -97.3(4) . . . . ?
K2 N4 C84 C89 158.6(3) . . . . ?
C89 C84 C85 C86 -1.3(5) . . . . ?
N4 C84 C85 C86 178.3(3) . . . . ?
C89 C84 C85 C90 -178.6(3) . . . . ?
N4 C84 C85 C90 1.1(5) . . . . ?
C84 C85 C86 C87 -0.6(6) . . . . ?
C90 C85 C86 C87 176.7(4) . . . . ?
C85 C86 C87 C88 1.9(7) . . . . ?
C85 C86 C87 C107 -177.5(8) . . . . ?
C85 C86 C87 C93 178.6(6) . . . . ?
C86 C87 C88 C89 -1.5(7) . . . . ?
C107 C87 C88 C89 177.9(8) . . . . ?
C93 C87 C88 C89 -178.1(6) . . . . ?
C87 C88 C89 C84 -0.4(7) . . . . ?
C87 C88 C89 C96 178.8(4) . . . . ?
C85 C84 C89 C88 1.7(6) . . . . ?
N4 C84 C89 C88 -177.9(4) . . . . ?
C85 C84 C89 C96 -177.4(4) . . . . ?
N4 C84 C89 C96 3.0(6) . . . . ?
C86 C85 C90 C91 32.8(5) . . . . ?
C84 C85 C90 C91 -150.0(4) . . . . ?
C86 C85 C90 C92 -91.1(4) . . . . ?
C84 C85 C90 C92 86.2(4) . . . . ?
C86 C85 C90 K2 -162.1(3) . . . . ?
C84 C85 C90 K2 15.2(4) . . . . ?
C85 C90 C92 K2 -109.3(3) . . . . ?
C91 C90 C92 K2 123.8(3) . . . . ?
C86 C87 C93 C94 112.2(9) . . . . ?
C88 C87 C93 C94 -71.2(11) . . . . ?
C86 C87 C93 C95 -126.5(9) . . . . ?
C88 C87 C93 C95 50.0(11) . . . . ?
C88 C89 C96 C97 -56.6(6) . . . . ?
C84 C89 C96 C97 122.5(5) . . . . ?
C88 C89 C96 C98 66.2(6) . . . . ?
C84 C89 C96 C98 -114.7(5) . . . . ?
C5 C4 C99 C100 -53.7(11) . . . . ?
C3 C4 C99 C100 129.5(9) . . . . ?
C5 C4 C99 C101 67.4(11) . . . . ?
C3 C4 C99 C101 -109.5(9) . . . . ?
C37 C38 C102 C104 31.7(15) . . . . ?
C39 C38 C102 C104 -155.3(9) . . . . ?
K2 C38 C102 C104 119.8(11) . . . . ?
C37 C38 C102 C103 -96.7(11) . . . . ?
C39 C38 C102 C103 76.2(13) . . . . ?
K2 C38 C102 C103 -8.7(11) . . . . ?
C104 C102 C103 K2 -120.7(9) . . . . ?
C38 C102 C103 K2 7.5(10) . . . . ?
C75 C74 C106 C105 -108.4(17) . . . . ?
C73 C74 C106 C105 96.9(18) . . . . ?
C86 C87 C107 C109 46(2) . . . . ?
C88 C87 C107 C109 -133.8(15) . . . . ?
C86 C87 C107 C108 -84.2(18) . . . . ?
C88 C87 C107 C108 96.4(18) . . . . ?
C110 C111 C112 C113 178.0(14) . . . . ?
C111 C112 C113 C114 -179.8(12) . . . . ?
C115 C116 C117 C118 178.9(13) . . . . ?
C116 C117 C118 C119 -175.6(15) . . . . ?
C120 C121 C122 C123 -70.5(19) . . . . ?
C121 C122 C123 C124 -178.5(13) . . . . ?
C125 C126 C127 C128 167.2(19) . . . . ?
C126 C127 C128 C129 174.2(19) . . . . ?
C130 C131 C132 C133 178.0(16) . . . . ?
C131 C132 C133 C134 37(3) . . . . ?
