#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:05:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132518.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_7132518
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            'C130 H162 K2 Mg2 N4 O4'
_chemical_formula_weight         1971.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 144.652(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   58.863(2)
_cell_length_b                   9.92670(10)
_cell_length_c                   34.1523(12)
_cell_measurement_reflns_used    38614
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      79.1520
_cell_measurement_theta_min      4.4290
_cell_volume                     11545(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 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            110724
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.208
_diffrn_reflns_theta_min         4.476
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38783
_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            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         12367
_refine_ls_number_restraints     250
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0452P)²+12.8323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11057
_reflns_number_total             12367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05787a2.cif
_cod_data_source_block           cj1634
_cod_depositor_comments
'Adding full bibliography for 7132515--7132520.cif.'
_cod_original_cell_volume        11545.2(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7132518
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.44857(2) 0.92132(4) 0.74036(2) 0.02706(9) Uani 1 1 d . . . . .
Mg1 Mg 0.40900(2) 0.82173(5) 0.57070(2) 0.01977(11) Uani 1 1 d . . . . .
O1 O 0.36011(3) 0.74182(10) 0.47553(5) 0.0192(2) Uani 1 1 d . . . . .
O2 O 0.44521(3) 0.81463(13) 0.66399(5) 0.0276(2) Uani 1 1 d . . . . .
N1 N 0.43184(3) 0.77167(13) 0.54937(6) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.36511(3) 0.91879(13) 0.53823(6) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.49918(4) 0.68263(15) 0.64275(7) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.47110(4) 0.77862(14) 0.59043(7) 0.0176(3) Uani 1 1 d . . . . .
C17 C 0.36482(4) 0.71396(15) 0.44203(7) 0.0190(3) Uani 1 1 d . . . . .
C37 C 0.38923(4) 1.11593(16) 0.60785(7) 0.0213(3) Uani 1 1 d . . . . .
C7 C 0.48331(4) 0.87912(15) 0.58093(7) 0.0193(3) Uani 1 1 d . . . . .
C28 C 0.32789(4) 0.89702(15) 0.47117(7) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.48343(4) 0.81466(16) 0.72046(7) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.53744(4) 0.68757(16) 0.68179(7) 0.0220(3) Uani 1 1 d . . . . .
H4 H 0.555978 0.623033 0.716803 0.026 Uiso 1 1 calc R U . . .
C24 C 0.29042(4) 0.77249(16) 0.36776(7) 0.0226(3) Uani 1 1 d . . . . .
C36 C 0.36856(4) 0.99251(15) 0.57830(7) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.52198(4) 0.87938(15) 0.62130(7) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.529687 0.947580 0.614194 0.025 Uiso 1 1 calc R U . . .
C40 C 0.35911(4) 1.01593(16) 0.63529(7) 0.0230(3) Uani 1 1 d . . . . .
H40 H 0.348511 0.982189 0.644175 0.028 Uiso 1 1 calc R U . . .
C20 C 0.37738(5) 0.66166(16) 0.38240(8) 0.0239(3) Uani 1 1 d . . . . .
C19 C 0.40891(4) 0.69803(15) 0.45069(7) 0.0222(3) Uani 1 1 d . . . . .
H19 H 0.434553 0.701997 0.475860 0.027 Uiso 1 1 calc R U . . .
C18 C 0.40360(4) 0.72893(15) 0.48313(7) 0.0195(3) Uani 1 1 d . . . . .
C14 C 0.45498(4) 0.98865(16) 0.52784(7) 0.0238(3) Uani 1 1 d . . . . .
H14 H 0.427726 0.952448 0.492318 0.029 Uiso 1 1 calc R U . . .
C22 C 0.33265(4) 0.67967(15) 0.37445(7) 0.0216(3) Uani 1 1 d . . . . .
C25 C 0.25607(4) 0.83736(17) 0.33223(7) 0.0265(3) Uani 1 1 d . . . . .
H25 H 0.231818 0.818962 0.285474 0.032 Uiso 1 1 calc R U . . .
C29 C 0.32442(4) 0.80339(15) 0.43564(7) 0.0197(3) Uani 1 1 d . . . . .
C8 C 0.48680(4) 0.56609(15) 0.65132(8) 0.0228(3) Uani 1 1 d . . . . .
H8 H 0.465037 0.598377 0.637984 0.027 Uiso 1 1 calc R U . . .
C39 C 0.37925(4) 1.13799(16) 0.66433(7) 0.0227(3) Uani 1 1 d . . . . .
C41 C 0.35383(4) 0.94087(16) 0.59359(7) 0.0218(3) Uani 1 1 d . . . . .
C38 C 0.39453(4) 1.18467(16) 0.65060(7) 0.0235(3) Uani 1 1 d . . . . .
H38 H 0.409098 1.266285 0.671016 0.028 Uiso 1 1 calc R U . . .
C42 C 0.40668(4) 1.17758(16) 0.59540(8) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.398207 1.121579 0.560655 0.030 Uiso 1 1 calc R U . . .
C5 C 0.54953(4) 0.78352(16) 0.67142(7) 0.0223(3) Uani 1 1 d . . . . .
C48 C 0.33481(5) 0.80184(17) 0.56856(8) 0.0265(3) Uani 1 1 d . . . . .
H48 H 0.320211 0.788489 0.522921 0.032 Uiso 1 1 calc R U . . .
C26 C 0.25717(4) 0.92810(17) 0.36471(8) 0.0274(3) Uani 1 1 d . . . . .
C45 C 0.38405(5) 1.21963(17) 0.70853(8) 0.0266(3) Uani 1 1 d . . . . .
H45 H 0.370117 1.170636 0.710420 0.032 Uiso 1 1 calc R U . . .
C9 C 0.47036(5) 0.45442(17) 0.60191(9) 0.0294(3) Uani 1 1 d . . . . .
H9A H 0.490968 0.422733 0.613107 0.044 Uiso 1 1 calc R U . . .
H9B H 0.448304 0.489781 0.555608 0.044 Uiso 1 1 calc R U . . .
H9C H 0.461279 0.379315 0.605431 0.044 Uiso 1 1 calc R U . . .
C44 C 0.45153(5) 1.17350(18) 0.66056(8) 0.0292(3) Uani 1 1 d . . . . .
H44A H 0.462573 1.210831 0.651900 0.044 Uiso 1 1 calc R U . . .
H44B H 0.460268 1.080046 0.675962 0.044 Uiso 1 1 calc R U . . .
H44C H 0.460494 1.226990 0.695554 0.044 Uiso 1 1 calc R U . . .
C47 C 0.42726(5) 1.23218(19) 0.78087(8) 0.0324(4) Uani 1 1 d . . . . .
H47A H 0.438467 1.142120 0.800267 0.049 Uiso 1 1 calc R U . . .
H47B H 0.429363 1.283079 0.808318 0.049 Uiso 1 1 calc R U . . .
H47C H 0.441654 1.279392 0.780382 0.049 Uiso 1 1 calc R U . . .
C27 C 0.29275(4) 0.95907(17) 0.43316(7) 0.0251(3) Uani 1 1 d . . . . .
H27 H 0.293081 1.023342 0.454228 0.030 Uiso 1 1 calc R U . . .
C23 C 0.29245(4) 0.66820(17) 0.33765(7) 0.0262(3) Uani 1 1 d . . . . .
C21 C 0.33958(4) 0.65402(16) 0.34445(7) 0.0240(3) Uani 1 1 d . . . . .
H21 H 0.318275 0.631223 0.297808 0.029 Uiso 1 1 calc R U . . .
C31 C 0.38428(5) 0.6380(2) 0.34881(9) 0.0330(4) Uani 1 1 d . . . . .
H31A H 0.412125 0.613310 0.383709 0.040 Uiso 1 1 calc R U . . .
H31B H 0.367825 0.561689 0.316793 0.040 Uiso 1 1 calc R U . . .
C10 C 0.51950(5) 0.51130(17) 0.72364(8) 0.0294(3) Uani 1 1 d . . . . .
H10A H 0.508863 0.440609 0.725667 0.044 Uiso 1 1 calc R U . . .
H10B H 0.530043 0.584491 0.754587 0.044 Uiso 1 1 calc R U . . .
H10C H 0.540529 0.473726 0.736926 0.044 Uiso 1 1 calc R U . . .
C33 C 0.28910(6) 0.52640(19) 0.35129(11) 0.0393(4) Uani 1 1 d . . . . .
H33A H 0.264055 0.518569 0.330017 0.059 Uiso 1 1 calc R U . . .
H33B H 0.310800 0.512432 0.400198 0.059 Uiso 1 1 calc R U . . .
H33C H 0.290334 0.458228 0.332298 0.059 Uiso 1 1 calc R U . . .
C11 C 0.59088(5) 0.7758(2) 0.71247(8) 0.0309(4) Uani 1 1 d . . . . .
H11 H 0.609629 0.767427 0.761230 0.037 Uiso 1 1 calc R U . . .
C50 C 0.36655(5) 0.69315(18) 0.61528(9) 0.0342(4) Uani 1 1 d . . . . .
H50A H 0.384865 0.704421 0.619135 0.051 Uiso 1 1 calc R U . . .
H50B H 0.354284 0.604004 0.596490 0.051 Uiso 1 1 calc R U . . .
H50C H 0.380851 0.701348 0.660171 0.051 Uiso 1 1 calc R U . . .
C71 C 0.49783(6) 0.5499(2) 0.53455(9) 0.0359(4) Uani 1 1 d . . . . .
H71 H 0.496315 0.584651 0.558284 0.043 Uiso 1 1 calc R U . . .
C70 C 0.49492(5) 0.4136(2) 0.52419(9) 0.0355(4) Uani 1 1 d . . . . .
H70 H 0.491462 0.354003 0.540837 0.043 Uiso 1 1 calc R U . . .
C43 C 0.39213(6) 1.3215(2) 0.56829(10) 0.0374(4) Uani 1 1 d . . . . .
H43A H 0.401972 1.379893 0.603083 0.056 Uiso 1 1 calc R U . . .
H43B H 0.363351 1.322531 0.527940 0.056 Uiso 1 1 calc R U . . .
H43C H 0.401726 1.354330 0.556472 0.056 Uiso 1 1 calc R U . . .
C49 C 0.30542(6) 0.7837(2) 0.56062(10) 0.0420(4) Uani 1 1 d . . . . .
H49A H 0.319370 0.785316 0.605321 0.063 Uiso 1 1 calc R U . . .
H49B H 0.291882 0.697253 0.538584 0.063 Uiso 1 1 calc R U . . .
H49C H 0.286167 0.857073 0.532864 0.063 Uiso 1 1 calc R U . . .
C46 C 0.36552(6) 1.3586(2) 0.67867(10) 0.0411(4) Uani 1 1 d . . . . .
H46A H 0.379368 1.410093 0.677942 0.062 Uiso 1 1 calc R U . . .
H46B H 0.367411 1.405972 0.706433 0.062 Uiso 1 1 calc R U . . .
H46C H 0.337834 1.349033 0.632418 0.062 Uiso 1 1 calc R U . . .
C32 C 0.25901(5) 0.6879(2) 0.26108(8) 0.0431(5) Uani 1 1 d . . . . .
H32A H 0.259726 0.615351 0.242652 0.065 Uiso 1 1 calc R U . . .
H32B H 0.262190 0.774911 0.252347 0.065 Uiso 1 1 calc R U . . .
H32C H 0.233760 0.686173 0.239340 0.065 Uiso 1 1 calc R U . . .
C16 C 0.45854(6) 1.11063(19) 0.55951(10) 0.0422(5) Uani 1 1 d . . . . .
H16A H 0.453899 1.083198 0.580162 0.063 Uiso 1 1 calc R U . . .
H16B H 0.439051 1.178372 0.524485 0.063 Uiso 1 1 calc R U . . .
H16C H 0.484951 1.148968 0.594294 0.063 Uiso 1 1 calc R U . . .
C35 C 0.21991(5) 0.9916(2) 0.32762(9) 0.0395(4) Uani 1 1 d . . . . .
H35A H 0.198074 0.970732 0.278769 0.047 Uiso 1 1 calc R U . . .
H35B H 0.223192 1.090635 0.332888 0.047 Uiso 1 1 calc R U . . .
C69 C 0.49703(6) 0.3634(2) 0.48943(10) 0.0404(4) Uani 1 1 d . . . . .
H69 H 0.494946 0.269160 0.482055 0.048 Uiso 1 1 calc R U . . .
C13 C 0.60289(6) 0.8986(2) 0.70577(11) 0.0408(4) Uani 1 1 d . . . . .
H13A H 0.586802 0.904074 0.659413 0.061 Uiso 1 1 calc R U . . .
H13B H 0.630637 0.891017 0.737493 0.061 Uiso 1 1 calc R U . . .
H13C H 0.598990 0.979937 0.716067 0.061 Uiso 1 1 calc R U . . .
C15 C 0.46053(7) 1.0302(2) 0.49287(12) 0.0502(5) Uani 1 1 d . . . . .
H15A H 0.486230 1.073318 0.525831 0.075 Uiso 1 1 calc R U . . .
H15B H 0.439818 1.093786 0.456280 0.075 Uiso 1 1 calc R U . . .
H15C H 0.459099 0.950292 0.474083 0.075 Uiso 1 1 calc R U . . .
C66 C 0.34370(6) 0.0830(2) 0.39459(10) 0.0460(5) Uani 1 1 d . . . . .
H66 H 0.337764 0.023243 0.407154 0.055 Uiso 1 1 calc R U . . .
C12 C 0.59572(6) 0.6504(2) 0.69361(13) 0.0489(5) Uani 1 1 d . . . . .
H12A H 0.587447 0.570544 0.696678 0.073 Uiso 1 1 calc R U . . .
H12B H 0.623338 0.640882 0.724841 0.073 Uiso 1 1 calc R U . . .
H12C H 0.579490 0.659593 0.647245 0.073 Uiso 1 1 calc R U . . .
C67 C 0.34481(7) 0.0356(2) 0.35894(12) 0.0540(5) Uani 1 1 d . . . . .
H67 H 0.339729 -0.056740 0.346481 0.065 Uiso 1 1 calc R U . . .
C65 C 0.35102(6) 0.2156(3) 0.41267(11) 0.0542(6) Uani 1 1 d . . . . .
H65 H 0.349745 0.247240 0.437094 0.065 Uiso 1 1 calc R U . . .
C34 C 0.20933(6) 0.9422(3) 0.35336(12) 0.0632(7) Uani 1 1 d . . . . .
H34A H 0.185421 0.987796 0.328670 0.095 Uiso 1 1 calc R U . . .
H34B H 0.230902 0.962242 0.401765 0.095 Uiso 1 1 calc R U . . .
H34C H 0.204825 0.844770 0.346297 0.095 Uiso 1 1 calc R U . . .
C64 C 0.36010(7) 0.3027(3) 0.39611(14) 0.0655(8) Uani 1 1 d . . . . .
H64 H 0.365601 0.394434 0.409533 0.079 Uiso 1 1 calc R U . . .
C63 C 0.36125(8) 0.2575(3) 0.36026(18) 0.0785(10) Uani 1 1 d . U . . .
H63 H 0.367427 0.317896 0.348269 0.094 Uiso 1 1 calc R U . . .
C68 C 0.35344(9) 0.1235(3) 0.34110(17) 0.0763(9) Uani 1 1 d . U . . .
H68 H 0.354033 0.092295 0.315647 0.092 Uiso 1 1 calc R U . . .
C30 C 0.37463(11) 0.7611(3) 0.31120(16) 0.0726(8) Uani 1 1 d . . . . .
H30A H 0.347318 0.787505 0.277576 0.109 Uiso 1 1 calc R U . . .
H30B H 0.378163 0.740578 0.288323 0.109 Uiso 1 1 calc R U . . .
H30C H 0.392135 0.835108 0.343273 0.109 Uiso 1 1 calc R U . . .
C53 C 0.2626(7) 0.9821(15) 0.6146(10) 0.074(4) Uani 0.231(11) 1 d D U P A 1
H53 H 0.273862 0.907863 0.643930 0.089 Uiso 0.231(11) 1 calc R U P A 1
C54 C 0.2229(7) 0.9952(18) 0.5558(10) 0.064(5) Uani 0.231(11) 1 d D U P A 1
H54 H 0.206355 0.927683 0.543233 0.076 Uiso 0.231(11) 1 calc R U P A 1
C55 C 0.2068(5) 1.103(2) 0.5150(10) 0.080(7) Uani 0.231(11) 1 d D U P A 1
H55 H 0.179077 1.111899 0.474980 0.096 Uiso 0.231(11) 1 calc R U P A 1
C56 C 0.2299(5) 1.197(2) 0.5309(9) 0.068(5) Uani 0.231(11) 1 d D U P A 1
H56 H 0.218729 1.271185 0.501504 0.082 Uiso 0.231(11) 1 calc R U P A 1
C51 C 0.2695(5) 1.1845(16) 0.5898(8) 0.076(5) Uani 0.231(11) 1 d D U P A 1
H51 H 0.286105 1.252433 0.602542 0.091 Uiso 0.231(11) 1 calc R U P A 1
C52 C 0.2857(4) 1.0769(17) 0.6303(7) 0.064(4) Uani 0.231(11) 1 d D U P A 1
H52 H 0.313403 1.067656 0.670279 0.077 Uiso 0.231(11) 1 calc R U P A 1
C58 C 0.27446(15) 1.0024(7) 0.6084(3) 0.0854(19) Uani 0.769(11) 1 d D U P A 2
H58 H 0.297759 0.949843 0.640602 0.103 Uiso 0.769(11) 1 calc R U P A 2
C59 C 0.24295(18) 0.9593(5) 0.5859(3) 0.0566(12) Uani 0.769(11) 1 d D U P A 2
H59 H 0.244318 0.879123 0.602980 0.068 Uiso 0.769(11) 1 calc R U P A 2
C60 C 0.20915(12) 1.0368(6) 0.5375(2) 0.0499(11) Uani 0.769(11) 1 d D U P A 2
H60 H 0.186687 1.007849 0.520137 0.060 Uiso 0.769(11) 1 calc R U P A 2
C62 C 0.2393(2) 1.1970(8) 0.5374(5) 0.078(2) Uani 0.769(11) 1 d D U P A 2
H62 H 0.238130 1.277681 0.520878 0.094 Uiso 0.769(11) 1 calc R U P A 2
C57 C 0.27281(14) 1.1204(8) 0.5851(4) 0.104(2) Uani 0.769(11) 1 d D U P A 2
H57 H 0.295191 1.149311 0.602264 0.124 Uiso 0.769(11) 1 calc R U P A 2
C61 C 0.20746(13) 1.1550(6) 0.5141(2) 0.0499(12) Uani 0.769(11) 1 d D U P A 2
H61 H 0.184154 1.207570 0.481581 0.060 Uiso 0.769(11) 1 calc R U P A 2
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
O2 K1 C1 27.17(4) . . ?
O2 K1 C4 107.34(4) . 2_656 ?
C1 K1 C4 100.85(4) . 2_656 ?
O2 K1 C1 49.17(3) . 2_656 ?
C1 K1 C1 22.09(5) . 2_656 ?
C4 K1 C1 91.56(4) 2_656 2_656 ?
O2 K1 C5 131.52(4) . 2_656 ?
C1 K1 C5 125.72(4) . 2_656 ?
C4 K1 C5 25.43(4) 2_656 2_656 ?
C1 K1 C5 113.04(4) 2_656 2_656 ?
O2 K1 C38 99.38(4) . . ?
C1 K1 C38 114.76(4) . . ?
C4 K1 C38 142.05(4) 2_656 . ?
C1 K1 C38 126.39(4) 2_656 . ?
C5 K1 C38 119.10(4) 2_656 . ?
O2 K1 C37 74.75(4) . . ?
C1 K1 C37 93.08(4) . . ?
C4 K1 C37 150.56(4) 2_656 . ?
C1 K1 C37 109.61(4) 2_656 . ?
C5 K1 C37 136.83(4) 2_656 . ?
C38 K1 C37 24.85(4) . . ?
O2 K1 C41 81.43(4) . . ?
C1 K1 C41 108.51(4) . . ?
C4 K1 C41 106.75(4) 2_656 . ?
C1 K1 C41 130.58(4) 2_656 . ?
C5 K1 C41 100.00(4) 2_656 . ?
C38 K1 C41 50.84(4) . . ?
C37 K1 C41 43.88(4) . . ?
O2 K1 C40 105.82(4) . . ?
C1 K1 C40 132.57(4) . . ?
C4 K1 C40 102.74(4) 2_656 . ?
C1 K1 C40 154.50(4) 2_656 . ?
C5 K1 C40 86.83(4) 2_656 . ?
C38 K1 C40 42.91(4) . . ?
C37 K1 C40 50.40(4) . . ?
C41 K1 C40 24.74(4) . . ?
O2 K1 C39 115.75(4) . . ?
C1 K1 C39 136.95(4) . . ?
C4 K1 C39 117.40(4) 2_656 . ?
C1 K1 C39 151.04(4) 2_656 . ?
C5 K1 C39 95.19(4) 2_656 . ?
C38 K1 C39 24.65(4) . . ?
C37 K1 C39 43.88(4) . . ?
C41 K1 C39 44.01(4) . . ?
C40 K1 C39 24.58(4) . . ?
O2 K1 C36 64.99(3) . . ?
C1 K1 C36 89.99(4) . . ?
C4 K1 C36 128.36(4) 2_656 . ?
C1 K1 C36 111.21(4) 2_656 . ?
C5 K1 C36 125.07(4) 2_656 . ?
C38 K1 C36 43.82(4) . . ?
C37 K1 C36 24.93(4) . . ?
C41 K1 C36 25.10(4) . . ?
C40 K1 C36 43.60(4) . . ?
C39 K1 C36 51.41(4) . . ?
O2 K1 C3 98.61(4) . 2_656 ?
C1 K1 C3 83.10(4) . 2_656 ?
C4 K1 C3 24.90(4) 2_656 2_656 ?
C1 K1 C3 69.12(4) 2_656 2_656 ?
C5 K1 C3 44.01(4) 2_656 2_656 ?
C38 K1 C3 161.71(4) . 2_656 ?
C37 K1 C3 170.70(4) . 2_656 ?
C41 K1 C3 129.54(4) . 2_656 ?
C40 K1 C3 127.57(4) . 2_656 ?
C39 K1 C3 139.15(4) . 2_656 ?
C36 K1 C3 146.10(4) . 2_656 ?
O2 Mg1 N2 96.90(5) . . ?
O2 Mg1 N1 115.04(5) . . ?
N2 Mg1 N1 146.14(5) . . ?
O2 Mg1 O1 147.75(5) . . ?
N2 Mg1 O1 78.68(5) . . ?
N1 Mg1 O1 79.74(5) . . ?
O2 Mg1 K1 26.31(3) . . ?
N2 Mg1 K1 70.91(4) . . ?
N1 Mg1 K1 139.09(4) . . ?
O1 Mg1 K1 138.78(3) . . ?
C29 O1 C17 115.31(10) . . ?
C29 O1 Mg1 115.04(8) . . ?
C17 O1 Mg1 114.34(8) . . ?
C1 O2 Mg1 134.51(10) . . ?
C1 O2 K1 83.77(8) . . ?
Mg1 O2 K1 135.27(5) . . ?
C18 N1 C2 116.39(11) . . ?
C18 N1 Mg1 113.16(9) . . ?
C2 N1 Mg1 130.40(9) . . ?
C28 N2 C36 117.89(12) . . ?
C28 N2 Mg1 114.86(10) . . ?
C36 N2 Mg1 126.90(9) . . ?
C4 C3 C2 119.54(13) . . ?
C4 C3 C8 119.76(13) . . ?
C2 C3 C8 120.34(13) . . ?
C4 C3 K1 68.64(8) . 2_656 ?
C2 C3 K1 91.15(8) . 2_656 ?
C8 C3 K1 115.63(9) . 2_656 ?
C7 C2 C3 118.35(12) . . ?
C7 C2 N1 121.95(13) . . ?
C3 C2 N1 119.71(12) . . ?
C22 C17 C18 126.31(13) . . ?
C22 C17 O1 119.86(12) . . ?
C18 C17 O1 113.81(12) . . ?
C38 C37 C36 119.87(13) . . ?
C38 C37 C42 117.95(14) . . ?
C36 C37 C42 122.18(13) . . ?
C38 C37 K1 76.44(9) . . ?
C36 C37 K1 78.53(8) . . ?
C42 C37 K1 115.00(9) . . ?
C6 C7 C2 119.85(13) . . ?
C6 C7 C14 119.51(13) . . ?
C2 C7 C14 120.64(13) . . ?
N2 C28 C27 127.89(14) . . ?
N2 C28 C29 116.89(13) . . ?
C27 C28 C29 115.20(13) . . ?
C1 C1 O2 163.4(2) 2_656 . ?
C1 C1 K1 95.62(13) 2_656 . ?
O2 C1 K1 69.06(8) . . ?
C1 C1 K1 62.29(12) 2_656 2_656 ?
O2 C1 K1 132.86(10) . 2_656 ?
K1 C1 K1 132.80(6) . 2_656 ?
C5 C4 C3 122.68(14) . . ?
C5 C4 K1 82.70(9) . 2_656 ?
C3 C4 K1 86.46(9) . 2_656 ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
K1 C4 H4 101.3 2_656 . ?
C29 C24 C25 116.26(14) . . ?
C29 C24 C23 118.55(13) . . ?
C25 C24 C23 125.15(13) . . ?
N2 C36 C37 120.05(13) . . ?
N2 C36 C41 121.29(13) . . ?
C37 C36 C41 118.53(13) . . ?
N2 C36 K1 113.36(9) . . ?
C37 C36 K1 76.54(8) . . ?
C41 C36 K1 76.68(8) . . ?
C5 C6 C7 122.49(14) . . ?
C5 C6 K1 67.81(8) . 2_656 ?
C7 C6 K1 86.94(8) . 2_656 ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
K1 C6 H6 116.6 2_656 . ?
C39 C40 C41 122.80(14) . . ?
C39 C40 K1 78.15(8) . . ?
C41 C40 K1 77.63(8) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
K1 C40 H40 116.0 . . ?
C21 C20 C19 120.45(13) . . ?
C21 C20 C31 119.96(13) . . ?
C19 C20 C31 119.51(14) . . ?
C20 C19 C18 121.63(14) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
N1 C18 C17 118.07(12) . . ?
N1 C18 C19 127.54(13) . . ?
C17 C18 C19 114.40(13) . . ?
C16 C14 C7 109.88(13) . . ?
C16 C14 C15 110.33(17) . . ?
C7 C14 C15 113.51(13) . . ?
C16 C14 H14 107.6 . . ?
C7 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C17 C22 C21 116.62(13) . . ?
C17 C22 C23 119.05(13) . . ?
C21 C22 C23 124.31(13) . . ?
C26 C25 C24 120.72(14) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C24 C29 C28 126.01(13) . . ?
C24 C29 O1 120.31(13) . . ?
C28 C29 O1 113.66(12) . . ?
C3 C8 C10 114.34(13) . . ?
C3 C8 C9 108.10(12) . . ?
C10 C8 C9 110.67(13) . . ?
C3 C8 H8 107.8 . . ?
C10 C8 H8 107.8 . . ?
C9 C8 H8 107.8 . . ?
C38 C39 C40 117.33(14) . . ?
C38 C39 C45 120.60(14) . . ?
C40 C39 C45 122.07(13) . . ?
C38 C39 K1 75.88(9) . . ?
C40 C39 K1 77.27(9) . . ?
C45 C39 K1 117.36(9) . . ?
C40 C41 C36 119.04(14) . . ?
C40 C41 C48 120.31(13) . . ?
C36 C41 C48 120.54(13) . . ?
C40 C41 K1 77.62(8) . . ?
C36 C41 K1 78.22(8) . . ?
C48 C41 K1 111.11(9) . . ?
C39 C38 C37 122.38(15) . . ?
C39 C38 K1 79.47(9) . . ?
C37 C38 K1 78.71(9) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
K1 C38 H38 113.1 . . ?
C37 C42 C43 111.82(13) . . ?
C37 C42 C44 109.85(12) . . ?
C43 C42 C44 110.82(14) . . ?
C37 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C6 C5 C4 117.03(13) . . ?
C6 C5 C11 123.34(14) . . ?
C4 C5 C11 119.59(14) . . ?
C6 C5 K1 88.66(9) . 2_656 ?
C4 C5 K1 71.87(8) . 2_656 ?
C11 C5 K1 110.41(9) . 2_656 ?
C41 C48 C49 114.38(14) . . ?
C41 C48 C50 109.89(13) . . ?
C49 C48 C50 110.18(15) . . ?
C41 C48 H48 107.4 . . ?
C49 C48 H48 107.4 . . ?
C50 C48 H48 107.4 . . ?
C25 C26 C27 120.53(14) . . ?
C25 C26 C35 120.73(14) . . ?
C27 C26 C35 118.70(15) . . ?
C46 C45 C39 111.48(13) . . ?
C46 C45 C47 110.33(15) . . ?
C39 C45 C47 111.35(13) . . ?
C46 C45 H45 107.8 . . ?
C39 C45 H45 107.8 . . ?
C47 C45 H45 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C26 C27 C28 121.20(14) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C22 C23 C24 108.28(12) . . ?
C22 C23 C32 111.39(14) . . ?
C24 C23 C32 111.35(14) . . ?
C22 C23 C33 108.19(13) . . ?
C24 C23 C33 108.36(13) . . ?
C32 C23 C33 109.17(15) . . ?
C20 C21 C22 120.51(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C30 C31 C20 111.83(16) . . ?
C30 C31 H31A 109.3 . . ?
C20 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C20 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C13 C11 C5 114.31(15) . . ?
C13 C11 C12 108.65(15) . . ?
C5 C11 C12 111.02(15) . . ?
C13 C11 H11 107.5 . . ?
C5 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C70 C71 C69 120.23(17) . 5_666 ?
C70 C71 H71 119.9 . . ?
C69 C71 H71 119.9 5_666 . ?
C71 C70 C69 119.73(18) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 . . ?
C26 C35 C34 112.45(16) . . ?
C26 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C26 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C71 C69 C70 120.04(18) 5_666 . ?
C71 C69 H69 120.0 5_666 . ?
C70 C69 H69 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
C67 C66 C65 120.8(2) . . ?
C67 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
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 . . ?
C66 C67 C68 118.9(2) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C64 C65 C66 120.7(2) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C63 C64 C65 119.4(3) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C63 C68 120.2(2) . . ?
C64 C63 H63 119.9 . . ?
C68 C63 H63 119.9 . . ?
C67 C68 C63 120.0(3) . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C52 C53 C54 118.5(11) . . ?
C52 C53 H53 120.7 . . ?
C54 C53 H53 120.7 . . ?
C55 C54 C53 120.9(11) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 120.3(13) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 118.7(12) . . ?
C55 C56 H56 120.6 . . ?
C51 C56 H56 120.6 . . ?
C52 C51 C56 120.9(11) . . ?
C52 C51 H51 119.5 . . ?
C56 C51 H51 119.5 . . ?
C51 C52 C53 120.5(11) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C59 C58 C57 121.1(4) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.5 . . ?
C58 C59 C60 117.6(4) . . ?
C58 C59 H59 121.2 . . ?
C60 C59 H59 121.2 . . ?
C61 C60 C59 121.3(4) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C57 C62 C61 118.8(5) . . ?
C57 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C57 C58 120.9(4) . . ?
C62 C57 H57 119.5 . . ?
C58 C57 H57 119.5 . . ?
C62 C61 C60 120.3(4) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
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 O2 2.6689(11) . ?
K1 C1 2.8407(15) . ?
K1 C4 3.0918(15) 2_656 ?
K1 C1 3.1931(15) 2_656 ?
K1 C5 3.2270(15) 2_656 ?
K1 C38 3.2316(16) . ?
K1 C37 3.2598(15) . ?
K1 C41 3.2654(16) . ?
K1 C40 3.2653(16) . ?
K1 C39 3.2762(15) . ?
K1 C36 3.2849(15) . ?
K1 C3 3.3137(15) 2_656 ?
Mg1 O2 1.9029(11) . ?
Mg1 N2 2.0394(13) . ?
Mg1 N1 2.0455(12) . ?
Mg1 O1 2.0533(11) . ?
O1 C29 1.4053(17) . ?
O1 C17 1.4067(16) . ?
O2 C1 1.3049(18) . ?
N1 C18 1.3879(18) . ?
N1 C2 1.4230(18) . ?
N2 C28 1.3808(18) . ?
N2 C36 1.4127(18) . ?
C3 C4 1.398(2) . ?
C3 C2 1.420(2) . ?
C3 C8 1.517(2) . ?
C2 C7 1.413(2) . ?
C17 C22 1.378(2) . ?
C17 C18 1.406(2) . ?
C37 C38 1.397(2) . ?
C37 C36 1.413(2) . ?
C37 C42 1.524(2) . ?
C7 C6 1.401(2) . ?
C7 C14 1.523(2) . ?
C28 C27 1.401(2) . ?
C28 C29 1.405(2) . ?
C1 C1 1.206(3) 2_656 ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C24 C29 1.380(2) . ?
C24 C25 1.405(2) . ?
C24 C23 1.531(2) . ?
C36 C41 1.424(2) . ?
C6 C5 1.392(2) . ?
C6 H6 0.9500 . ?
C40 C39 1.392(2) . ?
C40 C41 1.399(2) . ?
C40 H40 0.9500 . ?
C20 C21 1.390(2) . ?
C20 C19 1.398(2) . ?
C20 C31 1.515(2) . ?
C19 C18 1.408(2) . ?
C19 H19 0.9500 . ?
C14 C16 1.520(2) . ?
C14 C15 1.530(2) . ?
C14 H14 1.0000 . ?
C22 C21 1.401(2) . ?
C22 C23 1.530(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C8 C10 1.532(2) . ?
C8 C9 1.532(2) . ?
C8 H8 1.0000 . ?
C39 C38 1.390(2) . ?
C39 C45 1.523(2) . ?
C41 C48 1.526(2) . ?
C38 H38 0.9500 . ?
C42 C43 1.529(2) . ?
C42 C44 1.530(2) . ?
C42 H42 1.0000 . ?
C5 C11 1.526(2) . ?
C48 C49 1.528(2) . ?
C48 C50 1.529(2) . ?
C48 H48 1.0000 . ?
C26 C27 1.400(2) . ?
C26 C35 1.510(2) . ?
C45 C46 1.522(3) . ?
C45 C47 1.529(2) . ?
C45 H45 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C27 H27 0.9500 . ?
C23 C32 1.535(2) . ?
C23 C33 1.545(3) . ?
C21 H21 0.9500 . ?
C31 C30 1.508(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C11 C13 1.517(3) . ?
C11 C12 1.532(3) . ?
C11 H11 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C71 C70 1.374(3) . ?
C71 C69 1.381(3) 5_666 ?
C71 H71 0.9500 . ?
C70 C69 1.384(3) . ?
C70 H70 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 C34 1.514(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C69 H69 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C66 C67 1.356(3) . ?
C66 C65 1.366(3) . ?
C66 H66 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C67 C68 1.377(4) . ?
C67 H67 0.9500 . ?
C65 C64 1.359(4) . ?
C65 H65 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C64 C63 1.356(5) . ?
C64 H64 0.9500 . ?
C63 C68 1.385(5) . ?
C63 H63 0.9500 . ?
C68 H68 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C53 C52 1.351(11) . ?
C53 C54 1.362(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.350(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.349(11) . ?
C55 H55 0.9500 . ?
C56 C51 1.359(11) . ?
C56 H56 0.9500 . ?
C51 C52 1.347(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C58 C59 1.374(6) . ?
C58 C57 1.374(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.378(6) . ?
C60 H60 0.9500 . ?
C62 C57 1.372(7) . ?
C62 C61 1.372(5) . ?
C62 H62 0.9500 . ?
C57 H57 0.9500 . ?
C61 H61 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 C3 C2 C7 -1.8(2) . . . . ?
C8 C3 C2 C7 -174.98(12) . . . . ?
K1 C3 C2 C7 64.14(12) 2_656 . . . ?
C4 C3 C2 N1 178.28(12) . . . . ?
C8 C3 C2 N1 5.12(19) . . . . ?
K1 C3 C2 N1 -115.76(11) 2_656 . . . ?
C18 N1 C2 C7 71.89(17) . . . . ?
Mg1 N1 C2 C7 -105.47(14) . . . . ?
C18 N1 C2 C3 -108.22(15) . . . . ?
Mg1 N1 C2 C3 74.42(17) . . . . ?
C29 O1 C17 C22 -33.41(19) . . . . ?
Mg1 O1 C17 C22 -170.12(11) . . . . ?
C29 O1 C17 C18 144.78(13) . . . . ?
Mg1 O1 C17 C18 8.07(15) . . . . ?
C3 C2 C7 C6 2.0(2) . . . . ?
N1 C2 C7 C6 -178.07(12) . . . . ?
C3 C2 C7 C14 -177.07(13) . . . . ?
N1 C2 C7 C14 2.8(2) . . . . ?
C36 N2 C28 C27 12.8(2) . . . . ?
Mg1 N2 C28 C27 -173.48(13) . . . . ?
C36 N2 C28 C29 -168.52(13) . . . . ?
Mg1 N2 C28 C29 5.20(17) . . . . ?
Mg1 O2 C1 C1 177.05(18) . . . 2_656 ?
K1 O2 C1 C1 23.6(3) . . . 2_656 ?
Mg1 O2 C1 K1 153.49(14) . . . . ?
Mg1 O2 C1 K1 23.9(2) . . . 2_656 ?
K1 O2 C1 K1 -129.59(11) . . . 2_656 ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C8 C3 C4 C5 172.85(14) . . . . ?
K1 C3 C4 C5 -79.00(14) 2_656 . . . ?
C2 C3 C4 K1 78.65(12) . . . 2_656 ?
C8 C3 C4 K1 -108.15(12) . . . 2_656 ?
C28 N2 C36 C37 -118.33(15) . . . . ?
Mg1 N2 C36 C37 68.80(17) . . . . ?
C28 N2 C36 C41 65.92(18) . . . . ?
Mg1 N2 C36 C41 -106.95(14) . . . . ?
C28 N2 C36 K1 154.14(10) . . . . ?
Mg1 N2 C36 K1 -18.74(15) . . . . ?
C38 C37 C36 N2 -176.32(13) . . . . ?
C42 C37 C36 N2 3.0(2) . . . . ?
K1 C37 C36 N2 -109.42(12) . . . . ?
C38 C37 C36 C41 -0.5(2) . . . . ?
C42 C37 C36 C41 178.88(13) . . . . ?
K1 C37 C36 C41 66.44(12) . . . . ?
C38 C37 C36 K1 -66.90(13) . . . . ?
C42 C37 C36 K1 112.44(13) . . . . ?
C2 C7 C6 C5 -0.1(2) . . . . ?
C14 C7 C6 C5 179.02(13) . . . . ?
C2 C7 C6 K1 -61.25(12) . . . 2_656 ?
C14 C7 C6 K1 117.87(12) . . . 2_656 ?
C21 C20 C19 C18 -0.5(2) . . . . ?
C31 C20 C19 C18 176.14(15) . . . . ?
C2 N1 C18 C17 176.72(13) . . . . ?
Mg1 N1 C18 C17 -5.47(17) . . . . ?
C2 N1 C18 C19 -3.5(2) . . . . ?
Mg1 N1 C18 C19 174.34(13) . . . . ?
C22 C17 C18 N1 176.35(14) . . . . ?
O1 C17 C18 N1 -1.70(19) . . . . ?
C22 C17 C18 C19 -3.5(2) . . . . ?
O1 C17 C18 C19 178.47(12) . . . . ?
C20 C19 C18 N1 -177.07(15) . . . . ?
C20 C19 C18 C17 2.7(2) . . . . ?
C6 C7 C14 C16 -87.25(17) . . . . ?
C2 C7 C14 C16 91.86(17) . . . . ?
C6 C7 C14 C15 36.8(2) . . . . ?
C2 C7 C14 C15 -144.07(16) . . . . ?
C18 C17 C22 C21 1.7(2) . . . . ?
O1 C17 C22 C21 179.68(13) . . . . ?
C18 C17 C22 C23 -179.89(14) . . . . ?
O1 C17 C22 C23 -1.9(2) . . . . ?
C29 C24 C25 C26 0.6(2) . . . . ?
C23 C24 C25 C26 178.28(15) . . . . ?
C25 C24 C29 C28 -2.8(2) . . . . ?
C23 C24 C29 C28 179.43(14) . . . . ?
C25 C24 C29 O1 179.02(13) . . . . ?
C23 C24 C29 O1 1.2(2) . . . . ?
N2 C28 C29 C24 -176.37(14) . . . . ?
C27 C28 C29 C24 2.5(2) . . . . ?
N2 C28 C29 O1 1.96(19) . . . . ?
C27 C28 C29 O1 -179.19(13) . . . . ?
C17 O1 C29 C24 33.87(19) . . . . ?
Mg1 O1 C29 C24 170.27(11) . . . . ?
C17 O1 C29 C28 -144.57(13) . . . . ?
Mg1 O1 C29 C28 -8.17(15) . . . . ?
C4 C3 C8 C10 33.69(19) . . . . ?
C2 C3 C8 C10 -153.16(13) . . . . ?
K1 C3 C8 C10 -45.30(15) 2_656 . . . ?
C4 C3 C8 C9 -90.05(16) . . . . ?
C2 C3 C8 C9 83.10(16) . . . . ?
K1 C3 C8 C9 -169.04(9) 2_656 . . . ?
C41 C40 C39 C38 -0.2(2) . . . . ?
K1 C40 C39 C38 66.53(12) . . . . ?
C41 C40 C39 C45 178.82(14) . . . . ?
K1 C40 C39 C45 -114.49(14) . . . . ?
C41 C40 C39 K1 -66.70(14) . . . . ?
C39 C40 C41 C36 -1.9(2) . . . . ?
K1 C40 C41 C36 -68.84(12) . . . . ?
C39 C40 C41 C48 174.35(14) . . . . ?
K1 C40 C41 C48 107.39(13) . . . . ?
C39 C40 C41 K1 66.96(14) . . . . ?
N2 C36 C41 C40 177.96(13) . . . . ?
C37 C36 C41 C40 2.2(2) . . . . ?
K1 C36 C41 C40 68.52(12) . . . . ?
N2 C36 C41 C48 1.7(2) . . . . ?
C37 C36 C41 C48 -174.07(13) . . . . ?
K1 C36 C41 C48 -107.71(13) . . . . ?
N2 C36 C41 K1 109.45(12) . . . . ?
C37 C36 C41 K1 -66.36(12) . . . . ?
C40 C39 C38 C37 2.0(2) . . . . ?
C45 C39 C38 C37 -177.02(14) . . . . ?
K1 C39 C38 C37 69.28(14) . . . . ?
C40 C39 C38 K1 -67.31(13) . . . . ?
C45 C39 C38 K1 113.69(13) . . . . ?
C36 C37 C38 C39 -1.7(2) . . . . ?
C42 C37 C38 C39 178.97(14) . . . . ?
K1 C37 C38 C39 -69.68(14) . . . . ?
C36 C37 C38 K1 68.01(13) . . . . ?
C42 C37 C38 K1 -111.35(12) . . . . ?
C38 C37 C42 C43 -55.82(19) . . . . ?
C36 C37 C42 C43 124.83(16) . . . . ?
K1 C37 C42 C43 -143.22(11) . . . . ?
C38 C37 C42 C44 67.66(18) . . . . ?
C36 C37 C42 C44 -111.68(16) . . . . ?
K1 C37 C42 C44 -19.73(16) . . . . ?
C7 C6 C5 C4 -2.0(2) . . . . ?
K1 C6 C5 C4 68.82(12) 2_656 . . . ?
C7 C6 C5 C11 175.46(14) . . . . ?
K1 C6 C5 C11 -113.71(15) 2_656 . . . ?
C7 C6 C5 K1 -70.84(14) . . . 2_656 ?
C3 C4 C5 C6 2.2(2) . . . . ?
K1 C4 C5 C6 -78.77(12) 2_656 . . . ?
C3 C4 C5 C11 -175.33(14) . . . . ?
K1 C4 C5 C11 103.65(13) 2_656 . . . ?
C3 C4 C5 K1 81.02(13) . . . 2_656 ?
C40 C41 C48 C49 29.3(2) . . . . ?
C36 C41 C48 C49 -154.51(15) . . . . ?
K1 C41 C48 C49 116.99(13) . . . . ?
C40 C41 C48 C50 -95.21(17) . . . . ?
C36 C41 C48 C50 80.96(17) . . . . ?
K1 C41 C48 C50 -7.53(14) . . . . ?
C24 C25 C26 C27 1.6(3) . . . . ?
C24 C25 C26 C35 -176.33(16) . . . . ?
C38 C39 C45 C46 59.5(2) . . . . ?
C40 C39 C45 C46 -119.48(17) . . . . ?
K1 C39 C45 C46 148.71(12) . . . . ?
C38 C39 C45 C47 -64.22(19) . . . . ?
C40 C39 C45 C47 116.83(17) . . . . ?
K1 C39 C45 C47 25.03(17) . . . . ?
C25 C26 C27 C28 -1.8(2) . . . . ?
C35 C26 C27 C28 176.10(16) . . . . ?
N2 C28 C27 C26 178.62(15) . . . . ?
C29 C28 C27 C26 -0.1(2) . . . . ?
C17 C22 C23 C24 33.64(19) . . . . ?
C21 C22 C23 C24 -148.12(15) . . . . ?
C17 C22 C23 C32 156.40(16) . . . . ?
C21 C22 C23 C32 -25.4(2) . . . . ?
C17 C22 C23 C33 -83.60(17) . . . . ?
C21 C22 C23 C33 94.64(18) . . . . ?
C29 C24 C23 C22 -33.16(19) . . . . ?
C25 C24 C23 C22 149.23(15) . . . . ?
C29 C24 C23 C32 -155.95(15) . . . . ?
C25 C24 C23 C32 26.4(2) . . . . ?
C29 C24 C23 C33 83.97(17) . . . . ?
C25 C24 C23 C33 -93.64(19) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
C31 C20 C21 C22 -178.07(15) . . . . ?
C17 C22 C21 C20 0.9(2) . . . . ?
C23 C22 C21 C20 -177.41(15) . . . . ?
C21 C20 C31 C30 80.0(2) . . . . ?
C19 C20 C31 C30 -96.7(2) . . . . ?
C6 C5 C11 C13 13.0(2) . . . . ?
C4 C5 C11 C13 -169.62(15) . . . . ?
K1 C5 C11 C13 -89.43(14) 2_656 . . . ?
C6 C5 C11 C12 -110.37(19) . . . . ?
C4 C5 C11 C12 67.05(19) . . . . ?
K1 C5 C11 C12 147.23(13) 2_656 . . . ?
C69 C71 C70 C69 -0.2(3) 5_666 . . . ?
C25 C26 C35 C34 111.0(2) . . . . ?
C27 C26 C35 C34 -66.9(2) . . . . ?
C71 C70 C69 C71 0.2(3) . . . 5_666 ?
C65 C66 C67 C68 0.0(3) . . . . ?
C67 C66 C65 C64 -0.9(3) . . . . ?
C66 C65 C64 C63 1.1(4) . . . . ?
C65 C64 C63 C68 -0.4(4) . . . . ?
C66 C67 C68 C63 0.8(4) . . . . ?
C64 C63 C68 C67 -0.6(4) . . . . ?
C52 C53 C54 C55 -2.2(16) . . . . ?
C53 C54 C55 C56 2(2) . . . . ?
C54 C55 C56 C51 -3(3) . . . . ?
C55 C56 C51 C52 3(3) . . . . ?
C56 C51 C52 C53 -3(3) . . . . ?
C54 C53 C52 C51 2(2) . . . . ?
C57 C58 C59 C60 1.9(8) . . . . ?
C58 C59 C60 C61 -1.8(7) . . . . ?
C61 C62 C57 C58 1.1(13) . . . . ?
C59 C58 C57 C62 -1.6(11) . . . . ?
C57 C62 C61 C60 -1.0(12) . . . . ?
C59 C60 C61 C62 1.4(8) . . . . ?
