# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_cj1632
_database_code_depnum_ccdc_archive 'CCDC 2309545'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H134 K2 Mg2 N4 O2, C6 H14'
_chemical_formula_sum            'C104 H148 K2 Mg2 N4 O2'
_chemical_formula_weight         1613.08
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.5142(3)
_cell_length_b                   16.8828(3)
_cell_length_c                   17.9517(3)
_cell_angle_alpha                90.877(2)
_cell_angle_beta                 90.703(2)
_cell_angle_gamma                106.972(2)
_cell_volume                     4785.76(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19482
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      79.1990
_cell_measurement_theta_min      4.4380
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0953
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.844
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35909
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.928
_diffrn_reflns_theta_min         4.452
_diffrn_ambient_environment      N~2~
_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 0.844
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13814
_reflns_number_total             16821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    ?
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1124
_refine_ls_number_reflns         16821
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0825
_refine_ls_restrained_S_all      1.021
_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)+(0.1298P)²+5.1595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C4-C10 = C4-C99
 1.52 with sigma of 0.01
 C110-C109 = C109-C108 = C108-C107 = C107-C106 = C106-C105
 1.52 with sigma of 0.01
 C10-C12 = C10-C11
 1.54 with sigma of 0.01
 C99-C101 = C99-C100
 1.54 with sigma of 0.01
 C40-C47 = C40-C102
 1.52 with sigma of 0.01
 C47-C48 = C47-C49
 1.54 with sigma of 0.01
 C102-C103 = C102-C104
 1.54 with sigma of 0.01
 C116-C115 = C115-C114 = C114-C113 = C113-C112 = C112-C111
 1.52 with sigma of 0.01
 C110-C108 = C107-C105
 2.53 with sigma of 0.01
 C3-C10 = C3-C99
 2.52 with sigma of 0.01
 C5-C10 = C5-C99
 2.52 with sigma of 0.01
 C39-C47 = C39-C102
 2.52 with sigma of 0.01
 C35-C47 = C35-C102
 2.52 with sigma of 0.01
 C115-C113 = C114-C112
 2.54 with sigma of 0.01
 C109-C107 = C108-C106
 2.54 with sigma of 0.01
 C116-C114 = C113-C111
 2.53 with sigma of 0.01
 C110-C109 \\sim C109-C108 \\sim C108-C107 \\sim C107-C106 \\sim C106-C105
 with sigma of 0.02
 C110-C108 \\sim C108-C106 \\sim C109-C107 \\sim C107-C105
 with sigma of 0.04
 C116-C115 \\sim C115-C114 \\sim C114-C113 \\sim C113-C112 \\sim C112-C111
 with sigma of 0.02
 C116-C114 \\sim C114-C112 \\sim C115-C113 \\sim C113-C111
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C11 \\sim C10 \\sim C12 \\sim C5 \\sim C4 \\sim C3: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C110 \\sim C109 \\sim C108 \\sim C107 \\sim C106 \\sim C105: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C100 \\sim C99 \\sim C101 \\sim C5 \\sim C4 \\sim C3: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C49 \\sim C47 \\sim C48 \\sim C35 \\sim C40 \\sim C39: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C104 \\sim C102 \\sim C103 \\sim C35 \\sim C40 \\sim C39: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
C116 \\sim C115 \\sim C114 \\sim C113 \\sim C112 \\sim C111: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C101) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 C110, C109, C108, C107, C106, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C11, C10, C12, C5, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C100, C99, C101, C5, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C47, C48, C35, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C104, C102, C103, C35, C40, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C116, C115, C114, C113, C112, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C103)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C102)=Sof(H102)=Sof(C104)=
 Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=FVAR(1)
 Sof(C99)=Sof(H99)=Sof(C100)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C101)=Sof(H10J)=
 Sof(H10K)=Sof(H10L)=1-FVAR(2)
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(2)
 Fixed Sof: C110(0.5) H(0.5) HA(0.5) HB(0.5) C109(0.5) HC(0.5) HD(0.5)
 C108(0.5) HE(0.5) HF(0.5) C107(0.5) HG(0.5) HH(0.5) C106(0.5) HI(0.5) HJ(0.5)
 C105(0.5) HK(0.5) HL(0.5) HM(0.5) C116(0.5) HN(0.5) HO(0.5) HP(0.5) C115(0.5)
 HQ(0.5) HR(0.5) C114(0.5) HS(0.5) HT(0.5) C113(0.5) HU(0.5) HV(0.5) C112(0.5)
 HW(0.5) HX(0.5) C111(0.5) HY(0.5) HZ(0.5) H1(0.5)
5.a Ternary CH refined with riding coordinates:
 C96(H96), C56(H56), C47(H47), C41(H41), C44(H44), C7(H7), C13(H13), C90(H90),
 C93(H93), C62(H62), C59(H59), C10(H10), C102(H102), C99(H99)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C79(H79A,H79B), C34(H34A,H34B), C83(H83A,H83B), C109(HC,HD),
 C108(HE,HF), C107(HG,HH), C106(HI,HJ), C115(HQ,HR), C114(HS,HT), C113(HU,HV),
 C112(HW,HX)
5.c Me refined with riding coordinates:
 C110(H,HA,HB)
5.d Aromatic/amide H refined with riding coordinates:
 C26(H26), C37(H37), C75(H75), C20(H20), C73(H73), C39(H39), C18(H18),
 C69(H69), C5(H5), C67(H67), C52(H52), C24(H24), C88(H88), C86(H86), C3(H3),
 C54(H54)
5.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C), C57(H57A,H57B,
 H57C), C80(H80A,H80B,H80C), C8(H8A,H8B,H8C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C58(H58A,H58B,H58C), C9(H9A,H9B,H9C), C94(H94A,H94B,H94C),
 C81(H81A,H81B,H81C), C42(H42A,H42B,H42C), C14(H14A,H14B,H14C), C60(H60A,H60B,
 H60C), C91(H91A,H91B,H91C), C95(H95A,H95B,H95C), C97(H97A,H97B,H97C), C78(H78A,
 H78B,H78C), C98(H98A,H98B,H98C), C15(H15A,H15B,H15C), C29(H29A,H29B,H29C),
 C92(H92A,H92B,H92C), C11(H11A,H11B,H11C), C64(H64A,H64B,H64C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C33(H33A,H33B,H33C), C82(H82A,H82B,H82C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C105(HK,HL,HM), C116(HN,
 HO,HP), C111(HY,HZ,H1), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F), C100(H10G,
 H10H,H10I), C101(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
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
K2 K 0.63111(4) 0.73090(4) 0.34974(4) 0.03321(16) Uani 1 1 d . . . . .
K1 K 0.73369(4) 0.63509(4) 0.15657(4) 0.03351(17) Uani 1 1 d . . . . .
Mg2 Mg 0.55481(6) 0.75945(6) 0.14334(5) 0.0252(2) Uani 1 1 d . . . . .
Mg1 Mg 0.76569(6) 0.56348(6) 0.36272(5) 0.0249(2) Uani 1 1 d . . . . .
O2 O 0.47813(12) 0.79734(11) 0.06865(11) 0.0243(4) Uani 1 1 d . . . . .
O1 O 0.80127(12) 0.48722(11) 0.43785(11) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.79618(15) 0.63385(14) 0.45866(14) 0.0247(5) Uani 1 1 d . . . . .
N4 N 0.45464(16) 0.76832(15) 0.20608(13) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.77988(15) 0.46811(14) 0.29767(13) 0.0256(5) Uani 1 1 d . . . . .
N3 N 0.62976(15) 0.79565(14) 0.05196(14) 0.0266(5) Uani 1 1 d . . . . .
C65 C 0.51206(18) 0.83169(15) 0.00135(15) 0.0234(5) Uani 1 1 d . . . . .
C66 C 0.59635(18) 0.82936(16) -0.00610(16) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.82882(17) 0.60133(17) 0.51761(16) 0.0249(5) Uani 1 1 d . . . . .
C16 C 0.83259(17) 0.51932(17) 0.50783(15) 0.0235(5) Uani 1 1 d . . . . .
C27 C 0.80549(17) 0.40702(16) 0.33285(16) 0.0246(5) Uani 1 1 d . . . . .
C21 C 0.86717(17) 0.47611(17) 0.55685(16) 0.0253(5) Uani 1 1 d . . . . .
C35 C 0.77036(17) 0.46057(16) 0.21895(16) 0.0251(6) Uani 1 1 d D U . . .
C70 C 0.46789(19) 0.86593(16) -0.04749(16) 0.0269(6) Uani 1 1 d . . . . .
C26 C 0.81869(18) 0.33581(17) 0.30144(16) 0.0274(6) Uani 1 1 d . . . . .
H26 H 0.808313 0.324367 0.249647 0.033 Uiso 1 1 calc R U . . .
C76 C 0.39322(18) 0.79528(16) 0.17081(16) 0.0262(6) Uani 1 1 d . . . . .
C77 C 0.40620(18) 0.81431(16) 0.09425(16) 0.0251(5) Uani 1 1 d . . . . .
C23 C 0.85261(18) 0.36836(17) 0.45547(16) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.78667(18) 0.71405(16) 0.46636(16) 0.0255(6) Uani 1 1 d . . . . .
C37 C 0.83190(18) 0.47778(17) 0.09595(16) 0.0268(6) Uani 1 1 d . . . . .
H37 H 0.880608 0.494206 0.065771 0.032 Uiso 1 1 calc R U . . .
C72 C 0.35556(19) 0.84633(16) 0.04953(17) 0.0273(6) Uani 1 1 d . . . . .
C22 C 0.87381(18) 0.38956(17) 0.53821(16) 0.0258(6) Uani 1 1 d . . . . .
C6 C 0.83766(19) 0.78026(17) 0.42461(18) 0.0298(6) Uani 1 1 d . . . . .
C75 C 0.3196(2) 0.80759(19) 0.20057(18) 0.0322(6) Uani 1 1 d . . . . .
H75 H 0.306977 0.795433 0.251359 0.039 Uiso 1 1 calc R U . . .
C84 C 0.44939(18) 0.76269(18) 0.28473(16) 0.0265(6) Uani 1 1 d . . . . .
C68 C 0.5943(2) 0.89943(17) -0.12342(17) 0.0311(6) Uani 1 1 d . . . . .
C20 C 0.90017(18) 0.51836(18) 0.62448(16) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.923674 0.491161 0.661178 0.032 Uiso 1 1 calc R U . . .
C2 C 0.72230(18) 0.72901(16) 0.51055(16) 0.0254(6) Uani 1 1 d . . . . .
C28 C 0.82121(17) 0.41797(16) 0.41037(16) 0.0235(5) Uani 1 1 d . . . . .
C73 C 0.2828(2) 0.85760(19) 0.08311(18) 0.0320(6) Uani 1 1 d . . . . .
H73 H 0.245619 0.879404 0.054716 0.038 Uiso 1 1 calc R U . . .
C39 C 0.68248(18) 0.42543(17) 0.10687(16) 0.0275(6) Uani 1 1 d D U . . .
H39 H 0.627642 0.405915 0.084527 0.033 Uiso 1 1 calc R U . . .
C19 C 0.89844(18) 0.59918(18) 0.63758(16) 0.0284(6) Uani 1 1 d . . . . .
C89 C 0.42225(18) 0.68545(18) 0.31946(17) 0.0277(6) Uani 1 1 d . . . . .
C38 C 0.75246(19) 0.44703(16) 0.06110(16) 0.0261(6) Uani 1 1 d . . . . .
C36 C 0.84257(18) 0.48530(17) 0.17290(16) 0.0257(6) Uani 1 1 d . . . . .
C71 C 0.3779(2) 0.86812(17) -0.03189(16) 0.0283(6) Uani 1 1 d . . . . .
C18 C 0.86324(17) 0.64010(18) 0.58525(17) 0.0275(6) Uani 1 1 d . . . . .
H18 H 0.862524 0.695251 0.595540 0.033 Uiso 1 1 calc R U . . .
C69 C 0.5116(2) 0.90003(17) -0.11252(17) 0.0314(6) Uani 1 1 d . . . . .
H69 H 0.483813 0.923521 -0.148962 0.038 Uiso 1 1 calc R U . . .
C51 C 0.72684(18) 0.72458(17) -0.00168(17) 0.0268(6) Uani 1 1 d . . . . .
C96 C 0.3905(2) 0.60553(19) 0.27343(18) 0.0349(7) Uani 1 1 d . . . . .
H96 H 0.422990 0.612071 0.226174 0.042 Uiso 1 1 calc R U . . .
C5 C 0.8206(2) 0.85631(18) 0.42603(19) 0.0337(7) Uani 1 1 d D U . . .
H5 H 0.853461 0.899342 0.395980 0.040 Uiso 1 1 calc R U . . .
C56 C 0.65327(19) 0.66760(18) -0.04712(17) 0.0291(6) Uani 1 1 d . . . . .
H56 H 0.614927 0.701082 -0.061859 0.035 Uiso 1 1 calc R U . . .
C50 C 0.71221(18) 0.78726(17) 0.04454(17) 0.0265(6) Uani 1 1 d . . . . .
C53 C 0.87517(19) 0.76198(19) 0.03962(19) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.7576(2) 0.87221(17) 0.46939(19) 0.0319(6) Uani 1 1 d D U . . .
C47 C 0.6102(4) 0.4059(7) 0.2305(5) 0.036(3) Uani 0.54(4) 1 d D U P A 1
H47 H 0.627657 0.416006 0.284153 0.044 Uiso 0.54(4) 1 calc R U P A 1
C67 C 0.6363(2) 0.86451(17) -0.07160(17) 0.0296(6) Uani 1 1 d . . . . .
H67 H 0.692864 0.864369 -0.080542 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9306(2) 0.5200(2) 0.20803(17) 0.0328(6) Uani 1 1 d . . . . .
H41 H 0.930886 0.491182 0.256259 0.039 Uiso 1 1 calc R U . . .
C87 C 0.44142(19) 0.7531(2) 0.44274(17) 0.0307(6) Uani 1 1 d . . . . .
C52 C 0.80757(19) 0.71337(18) -0.00360(18) 0.0307(6) Uani 1 1 d . . . . .
H52 H 0.816566 0.671317 -0.035361 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7456(2) 0.43498(18) -0.02372(16) 0.0298(6) Uani 1 1 d . . . . .
H44 H 0.768413 0.490680 -0.046368 0.036 Uiso 1 1 calc R U . . .
C24 C 0.86530(19) 0.29757(17) 0.42055(17) 0.0288(6) Uani 1 1 d . . . . .
H24 H 0.886629 0.260841 0.449019 0.035 Uiso 1 1 calc R U . . .
C40 C 0.68973(18) 0.43134(17) 0.18455(16) 0.0266(6) Uani 1 1 d D U . . .
C7 C 0.66511(19) 0.65810(17) 0.55484(17) 0.0283(6) Uani 1 1 d . . . . .
H7 H 0.700156 0.621762 0.570607 0.034 Uiso 1 1 calc R U . . .
C30 C 0.9342(2) 0.6439(2) 0.71010(18) 0.0339(7) Uani 1 1 d . . . . .
H30A H 0.977121 0.619367 0.730650 0.041 Uiso 1 1 calc R U . . .
H30B H 0.962872 0.702816 0.699841 0.041 Uiso 1 1 calc R U . . .
C25 C 0.84711(19) 0.28082(17) 0.34538(18) 0.0291(6) Uani 1 1 d . . . . .
C13 C 0.9146(2) 0.7704(2) 0.3839(2) 0.0390(8) Uani 1 1 d . . . . .
H13 H 0.910805 0.710154 0.382890 0.047 Uiso 1 1 calc R U . . .
C88 C 0.41954(19) 0.68227(19) 0.39765(17) 0.0303(6) Uani 1 1 d . . . . .
H88 H 0.402081 0.629721 0.420451 0.036 Uiso 1 1 calc R U . . .
C86 C 0.4694(2) 0.8293(2) 0.40767(17) 0.0330(6) Uani 1 1 d . . . . .
H86 H 0.485667 0.878560 0.437528 0.040 Uiso 1 1 calc R U . . .
C85 C 0.4743(2) 0.83578(18) 0.33027(17) 0.0304(6) Uani 1 1 d . . . . .
C3 C 0.70945(19) 0.80729(16) 0.51171(17) 0.0278(6) Uani 1 1 d D U . . .
H3 H 0.666463 0.816535 0.542353 0.033 Uiso 1 1 calc R U . . .
C74 C 0.2646(2) 0.8373(2) 0.15721(19) 0.0356(7) Uani 1 1 d . . . . .
C55 C 0.7807(2) 0.83912(18) 0.08697(19) 0.0321(6) Uani 1 1 d . . . . .
C54 C 0.8593(2) 0.82377(19) 0.0849(2) 0.0370(7) Uani 1 1 d . . . . .
H54 H 0.904113 0.856825 0.115637 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7999(2) 0.3808(2) -0.0504(2) 0.0396(7) Uani 1 1 d . . . . .
H45A H 0.858515 0.405330 -0.033126 0.059 Uiso 1 1 calc R U . . .
H45B H 0.797983 0.377257 -0.104986 0.059 Uiso 1 1 calc R U . . .
H45C H 0.777829 0.325159 -0.030240 0.059 Uiso 1 1 calc R U . . .
C46 C 0.6543(2) 0.3980(2) -0.05230(18) 0.0357(7) Uani 1 1 d . . . . .
H46A H 0.629971 0.343623 -0.030189 0.054 Uiso 1 1 calc R U . . .
H46B H 0.653939 0.391708 -0.106679 0.054 Uiso 1 1 calc R U . . .
H46C H 0.620686 0.434850 -0.038311 0.054 Uiso 1 1 calc R U . . .
C79 C 0.6400(2) 0.93647(19) -0.19296(18) 0.0361(7) Uani 1 1 d . . . . .
H79A H 0.700424 0.963343 -0.180285 0.043 Uiso 1 1 calc R U . . .
H79B H 0.615600 0.979705 -0.211347 0.043 Uiso 1 1 calc R U . . .
C90 C 0.5066(3) 0.91995(19) 0.29411(19) 0.0398(8) Uani 1 1 d . . . . .
H90 H 0.475076 0.916949 0.245720 0.048 Uiso 1 1 calc R U . . .
C43 C 1.0015(2) 0.5060(3) 0.1612(2) 0.0476(9) Uani 1 1 d . . . . .
H43A H 0.987903 0.447237 0.147004 0.071 Uiso 1 1 calc R U . . .
H43B H 1.054617 0.522435 0.190269 0.071 Uiso 1 1 calc R U . . .
H43C H 1.007692 0.539302 0.116278 0.071 Uiso 1 1 calc R U . . .
C57 C 0.6022(2) 0.59718(19) 0.00145(19) 0.0378(8) Uani 1 1 d . . . . .
H57A H 0.637016 0.561063 0.014326 0.057 Uiso 1 1 calc R U . . .
H57B H 0.551379 0.564970 -0.026071 0.057 Uiso 1 1 calc R U . . .
H57C H 0.585723 0.620480 0.047143 0.057 Uiso 1 1 calc R U . . .
C80 C 0.3151(2) 0.8055(2) -0.08382(19) 0.0368(7) Uani 1 1 d . . . . .
H80A H 0.257329 0.806593 -0.073544 0.055 Uiso 1 1 calc R U . . .
H80B H 0.319723 0.749741 -0.075172 0.055 Uiso 1 1 calc R U . . .
H80C H 0.328371 0.820122 -0.135797 0.055 Uiso 1 1 calc R U . . .
C8 C 0.5934(2) 0.6057(2) 0.5041(2) 0.0377(7) Uani 1 1 d . . . . .
H8A H 0.617541 0.585622 0.460650 0.057 Uiso 1 1 calc R U . . .
H8B H 0.557712 0.639552 0.487505 0.057 Uiso 1 1 calc R U . . .
H8C H 0.559039 0.558324 0.531703 0.057 Uiso 1 1 calc R U . . .
C93 C 0.4326(2) 0.7508(2) 0.52717(18) 0.0377(7) Uani 1 1 d . . . . .
H93 H 0.490517 0.774572 0.549723 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8127(2) 0.32488(19) 0.58702(18) 0.0328(6) Uani 1 1 d . . . . .
H31A H 0.826325 0.339081 0.639746 0.049 Uiso 1 1 calc R U . . .
H31B H 0.818671 0.269856 0.575990 0.049 Uiso 1 1 calc R U . . .
H31C H 0.754300 0.324677 0.576287 0.049 Uiso 1 1 calc R U . . .
C32 C 0.9651(2) 0.3877(2) 0.55450(19) 0.0343(7) Uani 1 1 d . . . . .
H32A H 1.004308 0.427809 0.523090 0.051 Uiso 1 1 calc R U . . .
H32B H 0.969474 0.332063 0.543677 0.051 Uiso 1 1 calc R U . . .
H32C H 0.979484 0.402103 0.607080 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6809(2) 0.6336(2) -0.1185(2) 0.0398(7) Uani 1 1 d . . . . .
H58A H 0.715383 0.679515 -0.147628 0.060 Uiso 1 1 calc R U . . .
H58B H 0.630812 0.603153 -0.147928 0.060 Uiso 1 1 calc R U . . .
H58C H 0.714396 0.596166 -0.105886 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6301(2) 0.6865(2) 0.62511(19) 0.0382(7) Uani 1 1 d . . . . .
H9A H 0.591854 0.718874 0.611412 0.057 Uiso 1 1 calc R U . . .
H9B H 0.677002 0.720946 0.655968 0.057 Uiso 1 1 calc R U . . .
H9C H 0.599072 0.638082 0.653184 0.057 Uiso 1 1 calc R U . . .
C94 C 0.3777(3) 0.8047(3) 0.5538(2) 0.0513(10) Uani 1 1 d . . . . .
H94A H 0.320310 0.782516 0.532796 0.077 Uiso 1 1 calc R U . . .
H94B H 0.402322 0.861582 0.537216 0.077 Uiso 1 1 calc R U . . .
H94C H 0.375462 0.804323 0.608303 0.077 Uiso 1 1 calc R U . . .
C81 C 0.3706(2) 0.9554(2) -0.0465(2) 0.0379(7) Uani 1 1 d . . . . .
H81A H 0.385012 0.969773 -0.098392 0.057 Uiso 1 1 calc R U . . .
H81B H 0.409776 0.995569 -0.013109 0.057 Uiso 1 1 calc R U . . .
H81C H 0.312546 0.956338 -0.037466 0.057 Uiso 1 1 calc R U . . .
C34 C 0.8557(2) 0.20185(19) 0.3099(2) 0.0376(7) Uani 1 1 d . . . . .
H34A H 0.880122 0.213872 0.259811 0.045 Uiso 1 1 calc R U . . .
H34B H 0.894999 0.180795 0.340476 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7713(2) 0.9134(2) 0.1313(2) 0.0431(8) Uani 1 1 d . . . . .
H62 H 0.710849 0.913351 0.127045 0.052 Uiso 1 1 calc R U . . .
C59 C 0.9645(2) 0.7542(2) 0.0367(2) 0.0427(8) Uani 1 1 d . . . . .
H59 H 0.984768 0.753991 0.089410 0.051 Uiso 1 1 calc R U . . .
C83 C 0.1827(3) 0.8462(3) 0.1900(2) 0.0485(9) Uani 1 1 d . . . . .
H83A H 0.162492 0.884213 0.158309 0.058 Uiso 1 1 calc R U . . .
H83B H 0.139542 0.791374 0.186715 0.058 Uiso 1 1 calc R U . . .
C42 C 0.9473(2) 0.6127(2) 0.2263(2) 0.0454(9) Uani 1 1 d . . . . .
H42A H 0.947495 0.642822 0.179967 0.068 Uiso 1 1 calc R U . . .
H42B H 1.002314 0.634058 0.251830 0.068 Uiso 1 1 calc R U . . .
H42C H 0.902648 0.620411 0.258569 0.068 Uiso 1 1 calc R U . . .
C10 C 0.7450(4) 0.9578(2) 0.4693(3) 0.0361(12) Uani 0.813(8) 1 d D U P B 1
H10 H 0.739826 0.972995 0.416161 0.043 Uiso 0.813(8) 1 calc R U P B 1
C14 C 0.9190(3) 0.7992(2) 0.3039(3) 0.0537(11) Uani 1 1 d . . . . .
H14A H 0.927343 0.859041 0.303418 0.081 Uiso 1 1 calc R U . . .
H14B H 0.866107 0.770474 0.277388 0.081 Uiso 1 1 calc R U . . .
H14C H 0.966532 0.786507 0.279176 0.081 Uiso 1 1 calc R U . . .
C60 C 0.9710(2) 0.6759(2) -0.0003(3) 0.0511(10) Uani 1 1 d . . . . .
H60A H 0.930342 0.628059 0.021915 0.077 Uiso 1 1 calc R U . . .
H60B H 1.028472 0.671564 0.006818 0.077 Uiso 1 1 calc R U . . .
H60C H 0.958341 0.676862 -0.053671 0.077 Uiso 1 1 calc R U . . .
C91 C 0.6004(3) 0.9371(2) 0.2764(2) 0.0525(10) Uani 1 1 d . . . . .
H91A H 0.619770 0.988715 0.248912 0.079 Uiso 1 1 calc R U . . .
H91B H 0.608265 0.891250 0.245970 0.079 Uiso 1 1 calc R U . . .
H91C H 0.633334 0.942164 0.322935 0.079 Uiso 1 1 calc R U . . .
C95 C 0.3965(2) 0.6634(3) 0.5570(2) 0.0465(9) Uani 1 1 d . . . . .
H95A H 0.389873 0.666507 0.611022 0.070 Uiso 1 1 calc R U . . .
H95B H 0.435288 0.630722 0.545841 0.070 Uiso 1 1 calc R U . . .
H95C H 0.341295 0.637040 0.533198 0.070 Uiso 1 1 calc R U . . .
C97 C 0.2965(2) 0.5905(2) 0.2536(2) 0.0488(10) Uani 1 1 d . . . . .
H97A H 0.278186 0.544003 0.217790 0.073 Uiso 1 1 calc R U . . .
H97B H 0.288450 0.640364 0.231428 0.073 Uiso 1 1 calc R U . . .
H97C H 0.262947 0.577360 0.298782 0.073 Uiso 1 1 calc R U . . .
C78 C 0.6338(3) 0.8722(2) -0.2544(2) 0.0528(10) Uani 1 1 d . . . . .
H78A H 0.667186 0.898294 -0.296917 0.079 Uiso 1 1 calc R U . . .
H78B H 0.574407 0.848703 -0.270141 0.079 Uiso 1 1 calc R U . . .
H78C H 0.655622 0.827967 -0.235837 0.079 Uiso 1 1 calc R U . . .
C98 C 0.3998(4) 0.5298(3) 0.3126(3) 0.0685(14) Uani 1 1 d . . . . .
H98A H 0.363759 0.519298 0.356458 0.103 Uiso 1 1 calc R U . . .
H98B H 0.459003 0.539276 0.328151 0.103 Uiso 1 1 calc R U . . .
H98C H 0.382659 0.481716 0.278432 0.103 Uiso 1 1 calc R U . . .
C15 C 0.9957(2) 0.8166(3) 0.4270(3) 0.0552(11) Uani 1 1 d . . . . .
H15A H 1.044834 0.808152 0.401550 0.083 Uiso 1 1 calc R U . . .
H15B H 0.993491 0.795356 0.477623 0.083 Uiso 1 1 calc R U . . .
H15C H 1.000787 0.875892 0.429229 0.083 Uiso 1 1 calc R U . . .
C29 C 0.8666(3) 0.6390(3) 0.7677(2) 0.0514(10) Uani 1 1 d . . . . .
H29A H 0.821764 0.659446 0.746347 0.077 Uiso 1 1 calc R U . . .
H29B H 0.891810 0.673040 0.811470 0.077 Uiso 1 1 calc R U . . .
H29C H 0.842546 0.581326 0.782401 0.077 Uiso 1 1 calc R U . . .
C92 C 0.4920(4) 0.9908(2) 0.3403(2) 0.0600(12) Uani 1 1 d . . . . .
H92A H 0.526992 0.999279 0.385845 0.090 Uiso 1 1 calc R U . . .
H92B H 0.432127 0.977168 0.353469 0.090 Uiso 1 1 calc R U . . .
H92C H 0.507401 1.041563 0.311248 0.090 Uiso 1 1 calc R U . . .
C11 C 0.6686(3) 0.9649(3) 0.5084(4) 0.0526(14) Uani 0.813(8) 1 d D U P B 1
H11A H 0.617865 0.926644 0.485130 0.079 Uiso 0.813(8) 1 calc R U P B 1
H11B H 0.665317 1.021736 0.505108 0.079 Uiso 0.813(8) 1 calc R U P B 1
H11C H 0.672171 0.950861 0.560911 0.079 Uiso 0.813(8) 1 calc R U P B 1
C64 C 0.8263(3) 0.9939(2) 0.0982(4) 0.0646(14) Uani 1 1 d . . . . .
H64A H 0.816556 1.041342 0.124843 0.097 Uiso 1 1 calc R U . . .
H64B H 0.811416 0.995714 0.045374 0.097 Uiso 1 1 calc R U . . .
H64C H 0.886115 0.996286 0.103208 0.097 Uiso 1 1 calc R U . . .
C61 C 1.0247(3) 0.8296(3) -0.0001(4) 0.0703(15) Uani 1 1 d . . . . .
H61A H 1.007732 0.831139 -0.052422 0.106 Uiso 1 1 calc R U . . .
H61B H 1.082633 0.825559 0.002762 0.106 Uiso 1 1 calc R U . . .
H61C H 1.022106 0.880247 0.025885 0.106 Uiso 1 1 calc R U . . .
C63 C 0.7930(3) 0.9096(3) 0.2143(3) 0.0644(13) Uani 1 1 d . . . . .
H63A H 0.853748 0.916593 0.220443 0.097 Uiso 1 1 calc R U . . .
H63B H 0.760829 0.855830 0.233700 0.097 Uiso 1 1 calc R U . . .
H63C H 0.778267 0.953950 0.241746 0.097 Uiso 1 1 calc R U . . .
C33 C 0.7710(3) 0.1361(2) 0.3031(3) 0.0653(13) Uani 1 1 d . . . . .
H33A H 0.732842 0.155904 0.271078 0.098 Uiso 1 1 calc R U . . .
H33B H 0.746493 0.124546 0.352657 0.098 Uiso 1 1 calc R U . . .
H33C H 0.778910 0.085404 0.281312 0.098 Uiso 1 1 calc R U . . .
C82 C 0.1872(3) 0.8775(3) 0.2695(3) 0.0633(12) Uani 1 1 d . . . . .
H82A H 0.233222 0.929318 0.275072 0.095 Uiso 1 1 calc R U . . .
H82B H 0.197989 0.836081 0.302831 0.095 Uiso 1 1 calc R U . . .
H82C H 0.133427 0.887349 0.282268 0.095 Uiso 1 1 calc R U . . .
C48 C 0.5655(13) 0.3131(8) 0.2197(12) 0.055(4) Uani 0.54(4) 1 d D U P A 1
H48A H 0.543658 0.302023 0.168415 0.082 Uiso 0.54(4) 1 calc R U P A 1
H48B H 0.518471 0.296213 0.254387 0.082 Uiso 0.54(4) 1 calc R U P A 1
H48C H 0.605866 0.281772 0.229434 0.082 Uiso 0.54(4) 1 calc R U P A 1
C49 C 0.5493(8) 0.4568(10) 0.2132(8) 0.050(3) Uani 0.54(4) 1 d D U P A 1
H49A H 0.576956 0.515214 0.225731 0.074 Uiso 0.54(4) 1 calc R U P A 1
H49B H 0.498110 0.436645 0.242664 0.074 Uiso 0.54(4) 1 calc R U P A 1
H49C H 0.534061 0.450990 0.160016 0.074 Uiso 0.54(4) 1 calc R U P A 1
C12 C 0.8247(4) 1.0213(3) 0.5038(5) 0.076(2) Uani 0.813(8) 1 d D U P B 1
H12A H 0.830507 1.008713 0.556338 0.113 Uiso 0.813(8) 1 calc R U P B 1
H12B H 0.818940 1.077250 0.499925 0.113 Uiso 0.813(8) 1 calc R U P B 1
H12C H 0.874924 1.018038 0.476909 0.113 Uiso 0.813(8) 1 calc R U P B 1
C110 C 0.9819(18) 0.936(2) -0.3893(15) 0.211(14) Uiso 0.5 1 d D U P C 1
H H 0.979376 0.953067 -0.440991 0.317 Uiso 0.5 1 calc R U P C 1
HA H 1.006376 0.985092 -0.357397 0.317 Uiso 0.5 1 calc R U P C 1
HB H 1.017104 0.898511 -0.385938 0.317 Uiso 0.5 1 calc R U P C 1
C109 C 0.8935(14) 0.8922(14) -0.3638(8) 0.175(10) Uiso 0.5 1 d D U P C 1
HC H 0.858235 0.930257 -0.368856 0.210 Uiso 0.5 1 calc R U P C 1
HD H 0.868943 0.843839 -0.397343 0.210 Uiso 0.5 1 calc R U P C 1
C108 C 0.8886(10) 0.8629(8) -0.2851(7) 0.093(4) Uiso 0.5 1 d D U P C 1
HE H 0.936747 0.840484 -0.275193 0.112 Uiso 0.5 1 calc R U P C 1
HF H 0.835796 0.817037 -0.279817 0.112 Uiso 0.5 1 calc R U P C 1
C107 C 0.890(3) 0.9297(19) -0.2265(9) 0.34(2) Uiso 0.5 1 d D U P C 1
HG H 0.927691 0.983293 -0.243576 0.410 Uiso 0.5 1 calc R U P C 1
HH H 0.832599 0.935218 -0.221850 0.410 Uiso 0.5 1 calc R U P C 1
C106 C 0.921(2) 0.912(2) -0.1510(10) 0.242(16) Uiso 0.5 1 d D U P C 1
HI H 0.983758 0.926471 -0.151315 0.290 Uiso 0.5 1 calc R U P C 1
HJ H 0.899392 0.851441 -0.142658 0.290 Uiso 0.5 1 calc R U P C 1
C105 C 0.8954(17) 0.9570(16) -0.0866(9) 0.138(9) Uiso 0.5 1 d D U P C 1
HK H 0.874409 1.001575 -0.105620 0.207 Uiso 0.5 1 calc R U P C 1
HL H 0.944407 0.980551 -0.053493 0.207 Uiso 0.5 1 calc R U P C 1
HM H 0.850544 0.918189 -0.058898 0.207 Uiso 0.5 1 calc R U P C 1
C116 C 0.9512(7) 0.8920(6) -0.3999(5) 0.065(2) Uiso 0.5 1 d D U P D 2
HN H 0.968198 0.920750 -0.446746 0.097 Uiso 0.5 1 calc R U P D 2
HO H 0.889414 0.869373 -0.399315 0.097 Uiso 0.5 1 calc R U P D 2
HP H 0.976943 0.846723 -0.395659 0.097 Uiso 0.5 1 calc R U P D 2
C115 C 0.9802(8) 0.9513(7) -0.3361(5) 0.083(3) Uiso 0.5 1 d D U P D 2
HQ H 1.041746 0.977839 -0.341502 0.100 Uiso 0.5 1 calc R U P D 2
HR H 0.952155 0.995425 -0.341288 0.100 Uiso 0.5 1 calc R U P D 2
C114 C 0.9665(7) 0.9204(9) -0.2592(5) 0.099(4) Uiso 0.5 1 d D U P D 2
HS H 0.999317 0.964308 -0.224245 0.118 Uiso 0.5 1 calc R U P D 2
HT H 0.988793 0.872284 -0.254536 0.118 Uiso 0.5 1 calc R U P D 2
C113 C 0.8740(7) 0.8946(9) -0.2362(5) 0.097(4) Uiso 0.5 1 d D U P D 2
HU H 0.850345 0.941435 -0.244183 0.117 Uiso 0.5 1 calc R U P D 2
HV H 0.841772 0.847854 -0.268716 0.117 Uiso 0.5 1 calc R U P D 2
C112 C 0.8618(7) 0.8693(6) -0.1569(5) 0.069(2) Uiso 0.5 1 d D U P D 2
HW H 0.896696 0.831855 -0.146495 0.082 Uiso 0.5 1 calc R U P D 2
HX H 0.801799 0.836908 -0.150927 0.082 Uiso 0.5 1 calc R U P D 2
C111 C 0.8833(7) 0.9377(7) -0.0995(5) 0.058(2) Uiso 0.5 1 d D U P D 2
HY H 0.935907 0.979296 -0.112966 0.086 Uiso 0.5 1 calc R U P D 2
HZ H 0.890718 0.915153 -0.050790 0.086 Uiso 0.5 1 calc R U P D 2
H1 H 0.837330 0.963489 -0.097230 0.086 Uiso 0.5 1 calc R U P D 2
C103 C 0.5349(10) 0.416(2) 0.1979(10) 0.068(6) Uani 0.46(4) 1 d D U P A 2
H10A H 0.546598 0.476458 0.195395 0.102 Uiso 0.46(4) 1 calc R U P A 2
H10B H 0.485803 0.393558 0.229433 0.102 Uiso 0.46(4) 1 calc R U P A 2
H10C H 0.522796 0.391733 0.147652 0.102 Uiso 0.46(4) 1 calc R U P A 2
C102 C 0.6119(4) 0.3958(10) 0.2310(4) 0.033(3) Uani 0.46(4) 1 d D U P A 2
H102 H 0.623245 0.421477 0.282050 0.039 Uiso 0.46(4) 1 calc R U P A 2
C104 C 0.5929(14) 0.3018(9) 0.2380(11) 0.049(4) Uani 0.46(4) 1 d D U P A 2
H10D H 0.577544 0.275160 0.188831 0.074 Uiso 0.46(4) 1 calc R U P A 2
H10E H 0.545838 0.281161 0.272037 0.074 Uiso 0.46(4) 1 calc R U P A 2
H10F H 0.643263 0.289036 0.257473 0.074 Uiso 0.46(4) 1 calc R U P A 2
C99 C 0.7578(17) 0.9599(5) 0.4883(13) 0.050(8) Uani 0.187(8) 1 d D U P B 2
H99 H 0.697984 0.948333 0.469913 0.060 Uiso 0.187(8) 1 calc R U P B 2
C100 C 0.7889(14) 1.0252(9) 0.4295(10) 0.045(5) Uani 0.187(8) 1 d D U P B 2
H10G H 0.849868 1.035127 0.422861 0.067 Uiso 0.187(8) 1 calc R U P B 2
H10H H 0.777979 1.076818 0.445510 0.067 Uiso 0.187(8) 1 calc R U P B 2
H10I H 0.758958 1.005750 0.382158 0.067 Uiso 0.187(8) 1 calc R U P B 2
C101 C 0.735(2) 0.9871(17) 0.5648(12) 0.070(7) Uani 0.187(8) 1 d D U P B 2
H10J H 0.681705 0.948285 0.580794 0.104 Uiso 0.187(8) 1 calc R U P B 2
H10K H 0.728330 1.042796 0.561789 0.104 Uiso 0.187(8) 1 calc R U P B 2
H10L H 0.780125 0.987650 0.600881 0.104 Uiso 0.187(8) 1 calc R U P B 2
H2 H 0.712(3) 0.618(3) 0.307(3) 0.045(11) Uiso 1 1 d . . . . .
H4 H 0.618(3) 0.710(3) 0.204(3) 0.056(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K2 Mg2 3.9803(12) . ?
K2 Mg1 4.0815(12) . ?
K2 C1 3.373(3) . ?
K2 C6 3.511(3) . ?
K2 C84 3.395(3) . ?
K2 C2 3.245(3) . ?
K2 C89 3.343(3) . ?
K2 C5 3.477(3) . ?
K2 C4 3.390(3) . ?
K2 C88 3.470(3) . ?
K2 C3 3.257(3) . ?
K2 C8 3.463(4) . ?
K2 H2 2.74(5) . ?
K2 H4 2.63(5) . ?
K1 Mg2 4.0999(12) . ?
K1 Mg1 3.9874(12) . ?
K1 C35 3.381(3) . ?
K1 C39 3.490(3) . ?
K1 C36 3.518(3) . ?
K1 C51 3.254(3) . ?
K1 C50 3.383(3) . ?
K1 C53 3.434(3) . ?
K1 C52 3.281(3) . ?
K1 C40 3.349(3) . ?
K1 C54 3.527(3) . ?
K1 C57 3.444(4) . ?
K1 H2 2.74(5) . ?
K1 H4 2.72(5) . ?
Mg2 O2 2.066(2) . ?
Mg2 N4 2.053(3) . ?
Mg2 N3 2.058(3) . ?
Mg2 H4 1.86(5) . ?
Mg1 O1 2.073(2) . ?
Mg1 N1 2.049(3) . ?
Mg1 N2 2.045(3) . ?
Mg1 H2 1.76(5) . ?
O2 C65 1.399(3) . ?
O2 C77 1.383(3) . ?
O1 C16 1.393(3) . ?
O1 C28 1.389(3) . ?
N1 C17 1.374(4) . ?
N1 C1 1.413(4) . ?
N4 C76 1.378(4) . ?
N4 C84 1.418(4) . ?
N2 C27 1.382(4) . ?
N2 C35 1.420(4) . ?
N3 C66 1.379(4) . ?
N3 C50 1.417(4) . ?
C65 C66 1.412(4) . ?
C65 C70 1.372(4) . ?
C66 C67 1.408(4) . ?
C17 C16 1.412(4) . ?
C17 C18 1.403(4) . ?
C16 C21 1.372(4) . ?
C27 C26 1.395(4) . ?
C27 C28 1.412(4) . ?
C21 C22 1.529(4) . ?
C21 C20 1.418(4) . ?
C35 C36 1.423(4) . ?
C35 C40 1.409(4) . ?
C70 C71 1.527(4) . ?
C70 C69 1.419(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.404(4) . ?
C76 C77 1.421(4) . ?
C76 C75 1.402(4) . ?
C77 C72 1.377(4) . ?
C23 C22 1.534(4) . ?
C23 C28 1.375(4) . ?
C23 C24 1.411(4) . ?
C1 C6 1.418(4) . ?
C1 C2 1.412(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(4) . ?
C37 C36 1.390(4) . ?
C72 C73 1.411(4) . ?
C72 C71 1.536(4) . ?
C22 C31 1.545(4) . ?
C22 C32 1.541(4) . ?
C6 C5 1.393(4) . ?
C6 C13 1.523(4) . ?
C75 H75 0.9500 . ?
C75 C74 1.394(5) . ?
C84 C89 1.407(4) . ?
C84 C85 1.423(4) . ?
C68 C69 1.385(5) . ?
C68 C67 1.391(5) . ?
C68 C79 1.514(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.390(4) . ?
C2 C7 1.531(4) . ?
C2 C3 1.398(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.393(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.389(4) . ?
C39 C40 1.398(4) . ?
C19 C18 1.392(5) . ?
C19 C30 1.518(4) . ?
C89 C96 1.523(4) . ?
C89 C88 1.406(4) . ?
C38 C44 1.532(4) . ?
C36 C41 1.524(4) . ?
C71 C80 1.539(4) . ?
C71 C81 1.538(4) . ?
C18 H18 0.9500 . ?
C69 H69 0.9500 . ?
C51 C56 1.528(4) . ?
C51 C50 1.412(4) . ?
C51 C52 1.401(4) . ?
C96 H96 1.0000 . ?
C96 C97 1.533(5) . ?
C96 C98 1.514(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.391(4) . ?
C56 H56 1.0000 . ?
C56 C57 1.532(4) . ?
C56 C58 1.526(4) . ?
C50 C55 1.417(4) . ?
C53 C52 1.395(5) . ?
C53 C54 1.398(5) . ?
C53 C59 1.520(5) . ?
C4 C3 1.394(4) . ?
C4 C10 1.519(4) . ?
C4 C99 1.513(7) . ?
C47 H47 1.0000 . ?
C47 C40 1.516(5) . ?
C47 C48 1.532(8) . ?
C47 C49 1.532(8) . ?
C67 H67 0.9500 . ?
C41 H41 1.0000 . ?
C41 C43 1.521(5) . ?
C41 C42 1.538(5) . ?
C87 C88 1.388(4) . ?
C87 C86 1.397(5) . ?
C87 C93 1.524(4) . ?
C52 H52 0.9500 . ?
C44 H44 1.0000 . ?
C44 C45 1.531(5) . ?
C44 C46 1.532(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(4) . ?
C40 C102 1.516(6) . ?
C7 H7 1.0000 . ?
C7 C8 1.534(4) . ?
C7 C9 1.522(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.516(5) . ?
C25 C34 1.513(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.520(6) . ?
C13 C15 1.531(6) . ?
C88 H88 0.9500 . ?
C86 H86 0.9500 . ?
C86 C85 1.397(4) . ?
C85 C90 1.523(4) . ?
C3 H3 0.9500 . ?
C74 C83 1.527(5) . ?
C55 C54 1.397(5) . ?
C55 C62 1.523(4) . ?
C54 H54 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C78 1.517(5) . ?
C90 H90 1.0000 . ?
C90 C91 1.530(6) . ?
C90 C92 1.523(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C93 H93 1.0000 . ?
C93 C94 1.536(6) . ?
C93 C95 1.528(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.512(5) . ?
C62 H62 1.0000 . ?
C62 C64 1.531(6) . ?
C62 C63 1.534(7) . ?
C59 H59 1.0000 . ?
C59 C60 1.503(6) . ?
C59 C61 1.532(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.507(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.485(6) . ?
C10 C12 1.550(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C110 H 0.9800 . ?
C110 HA 0.9800 . ?
C110 HB 0.9800 . ?
C110 C109 1.510(8) . ?
C109 HC 0.9900 . ?
C109 HD 0.9900 . ?
C109 C108 1.499(8) . ?
C108 HE 0.9900 . ?
C108 HF 0.9900 . ?
C108 C107 1.523(9) . ?
C107 HG 0.9900 . ?
C107 HH 0.9900 . ?
C107 C106 1.508(9) . ?
C106 HI 0.9900 . ?
C106 HJ 0.9900 . ?
C106 C105 1.509(9) . ?
C105 HK 0.9800 . ?
C105 HL 0.9800 . ?
C105 HM 0.9800 . ?
C116 HN 0.9800 . ?
C116 HO 0.9800 . ?
C116 HP 0.9800 . ?
C116 C115 1.489(8) . ?
C115 HQ 0.9900 . ?
C115 HR 0.9900 . ?
C115 C114 1.480(7) . ?
C114 HS 0.9900 . ?
C114 HT 0.9900 . ?
C114 C113 1.525(8) . ?
C113 HU 0.9900 . ?
C113 HV 0.9900 . ?
C113 C112 1.491(7) . ?
C112 HW 0.9900 . ?
C112 HX 0.9900 . ?
C112 C111 1.496(7) . ?
C111 HY 0.9800 . ?
C111 HZ 0.9800 . ?
C111 H1 0.9800 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C103 C102 1.527(9) . ?
C102 H102 1.0000 . ?
C102 C104 1.533(9) . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C99 H99 1.0000 . ?
C99 C100 1.520(10) . ?
C99 C101 1.528(10) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?

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
Mg2 K2 Mg1 113.34(2) . . ?
Mg2 K2 H2 93.9(10) . . ?
Mg2 K2 H4 22.9(12) . . ?
Mg1 K2 H2 19.5(10) . . ?
Mg1 K2 H4 90.5(11) . . ?
C1 K2 Mg2 148.76(5) . . ?
C1 K2 Mg1 47.31(5) . . ?
C1 K2 C6 23.67(7) . . ?
C1 K2 C84 161.58(7) . . ?
C1 K2 C5 41.45(7) . . ?
C1 K2 C4 49.79(7) . . ?
C1 K2 C88 123.87(7) . . ?
C1 K2 C8 57.10(7) . . ?
C1 K2 H2 64.4(9) . . ?
C1 K2 H4 129.2(11) . . ?
C6 K2 Mg2 129.22(6) . . ?
C6 K2 Mg1 56.92(5) . . ?
C6 K2 H2 68.0(9) . . ?
C6 K2 H4 115.7(11) . . ?
C84 K2 Mg2 48.99(5) . . ?
C84 K2 Mg1 144.59(5) . . ?
C84 K2 C6 158.07(7) . . ?
C84 K2 C5 135.13(7) . . ?
C84 K2 C88 41.47(7) . . ?
C84 K2 C8 111.04(8) . . ?
C84 K2 H2 130.9(9) . . ?
C84 K2 H4 69.3(11) . . ?
C2 K2 Mg2 170.65(5) . . ?
C2 K2 Mg1 65.86(5) . . ?
C2 K2 C1 24.55(7) . . ?
C2 K2 C6 41.94(7) . . ?
C2 K2 C84 137.07(7) . . ?
C2 K2 C89 125.30(7) . . ?
C2 K2 C5 48.55(7) . . ?
C2 K2 C4 43.16(7) . . ?
C2 K2 C88 101.68(7) . . ?
C2 K2 C3 24.83(7) . . ?
C2 K2 C8 43.73(7) . . ?
C2 K2 H2 84.9(10) . . ?
C2 K2 H4 153.6(11) . . ?
C89 K2 Mg2 63.26(5) . . ?
C89 K2 Mg1 125.73(6) . . ?
C89 K2 C1 146.14(7) . . ?
C89 K2 C6 166.81(7) . . ?
C89 K2 C84 24.10(7) . . ?
C89 K2 C5 151.52(8) . . ?
C89 K2 C4 129.35(8) . . ?
C89 K2 C88 23.73(7) . . ?
C89 K2 C8 89.38(8) . . ?
C89 K2 H2 118.9(9) . . ?
C89 K2 H4 77.5(11) . . ?
C5 K2 Mg2 122.25(6) . . ?
C5 K2 Mg1 79.84(5) . . ?
C5 K2 C6 22.98(7) . . ?
C5 K2 H2 89.4(9) . . ?
C5 K2 H4 118.5(10) . . ?
C4 K2 Mg2 129.65(6) . . ?
C4 K2 Mg1 95.81(6) . . ?
C4 K2 C6 41.48(7) . . ?
C4 K2 C84 119.11(7) . . ?
C4 K2 C5 23.33(7) . . ?
C4 K2 C88 112.03(8) . . ?
C4 K2 C8 83.92(8) . . ?
C4 K2 H2 109.4(9) . . ?
C4 K2 H4 135.6(10) . . ?
C88 K2 Mg2 86.64(6) . . ?
C88 K2 Mg1 122.30(6) . . ?
C88 K2 C6 143.15(8) . . ?
C88 K2 C5 135.25(8) . . ?
C88 K2 H2 124.9(8) . . ?
C88 K2 H4 101.0(11) . . ?
C3 K2 Mg2 150.95(5) . . ?
C3 K2 Mg1 89.24(6) . . ?
C3 K2 C1 43.03(7) . . ?
C3 K2 C6 48.42(7) . . ?
C3 K2 C84 120.01(7) . . ?
C3 K2 C89 118.93(8) . . ?
C3 K2 C5 41.14(7) . . ?
C3 K2 C4 24.10(7) . . ?
C3 K2 C88 96.72(8) . . ?
C3 K2 C8 60.38(7) . . ?
C3 K2 H2 107.3(10) . . ?
C3 K2 H4 159.2(10) . . ?
C8 K2 Mg2 145.20(6) . . ?
C8 K2 Mg1 64.21(6) . . ?
C8 K2 C6 80.55(8) . . ?
C8 K2 C5 92.17(8) . . ?
C8 K2 C88 69.65(8) . . ?
C8 K2 H2 80.4(9) . . ?
C8 K2 H4 136.8(10) . . ?
H2 K2 H4 71.0(15) . . ?
Mg2 K1 H2 91.2(10) . . ?
Mg2 K1 H4 21.6(11) . . ?
Mg1 K1 Mg2 112.79(2) . . ?
Mg1 K1 H2 21.6(10) . . ?
Mg1 K1 H4 91.2(11) . . ?
C35 K1 Mg2 143.61(5) . . ?
C35 K1 Mg1 48.98(5) . . ?
C35 K1 C39 41.35(7) . . ?
C35 K1 C36 23.69(6) . . ?
C35 K1 C50 162.57(7) . . ?
C35 K1 C53 119.78(7) . . ?
C35 K1 C54 135.33(8) . . ?
C35 K1 C57 112.02(7) . . ?
C35 K1 H2 67.6(10) . . ?
C35 K1 H4 128.8(10) . . ?
C39 K1 Mg2 120.56(6) . . ?
C39 K1 Mg1 85.85(5) . . ?
C39 K1 C36 46.79(7) . . ?
C39 K1 C54 136.77(8) . . ?
C39 K1 H2 98.1(9) . . ?
C39 K1 H4 123.4(9) . . ?
C36 K1 Mg2 165.67(5) . . ?
C36 K1 Mg1 63.85(5) . . ?
C36 K1 C54 113.18(7) . . ?
C36 K1 H2 85.0(10) . . ?
C36 K1 H4 151.9(10) . . ?
C51 K1 Mg2 65.43(6) . . ?
C51 K1 Mg1 170.24(6) . . ?
C51 K1 C35 138.17(7) . . ?
C51 K1 C39 103.37(7) . . ?
C51 K1 C36 120.37(7) . . ?
C51 K1 C50 24.47(7) . . ?
C51 K1 C53 42.82(8) . . ?
C51 K1 C52 24.75(8) . . ?
C51 K1 C40 126.75(7) . . ?
C51 K1 C54 48.12(8) . . ?
C51 K1 C57 43.85(7) . . ?
C51 K1 H2 154.1(10) . . ?
C51 K1 H4 86.4(10) . . ?
C50 K1 Mg2 47.60(5) . . ?
C50 K1 Mg1 147.78(6) . . ?
C50 K1 C39 125.35(7) . . ?
C50 K1 C36 142.00(7) . . ?
C50 K1 C53 49.38(7) . . ?
C50 K1 C54 41.01(8) . . ?
C50 K1 C57 57.20(7) . . ?
C50 K1 H2 129.8(10) . . ?
C50 K1 H4 66.0(10) . . ?
C53 K1 Mg2 96.05(6) . . ?
C53 K1 Mg1 130.45(6) . . ?
C53 K1 C39 113.73(7) . . ?
C53 K1 C36 96.10(7) . . ?
C53 K1 C54 23.13(8) . . ?
C53 K1 C57 83.73(8) . . ?
C53 K1 H2 137.1(8) . . ?
C53 K1 H4 110.6(10) . . ?
C52 K1 Mg2 88.97(6) . . ?
C52 K1 Mg1 151.83(6) . . ?
C52 K1 C35 120.97(7) . . ?
C52 K1 C39 98.60(7) . . ?
C52 K1 C36 99.19(7) . . ?
C52 K1 C50 42.84(7) . . ?
C52 K1 C53 23.84(8) . . ?
C52 K1 C40 120.43(7) . . ?
C52 K1 C54 40.76(8) . . ?
C52 K1 C57 60.46(8) . . ?
C52 K1 H2 160.4(8) . . ?
C52 K1 H4 108.7(10) . . ?
C40 K1 Mg2 124.26(5) . . ?
C40 K1 Mg1 62.62(5) . . ?
C40 K1 C35 24.16(7) . . ?
C40 K1 C39 23.47(7) . . ?
C40 K1 C36 41.41(7) . . ?
C40 K1 C50 147.39(8) . . ?
C40 K1 C53 130.57(8) . . ?
C40 K1 C54 152.40(8) . . ?
C40 K1 C57 90.44(8) . . ?
C40 K1 H2 75.0(9) . . ?
C40 K1 H4 116.9(9) . . ?
C54 K1 Mg2 80.64(6) . . ?
C54 K1 Mg1 122.55(6) . . ?
C54 K1 H2 120.1(8) . . ?
C54 K1 H4 90.6(9) . . ?
C57 K1 Mg2 62.65(6) . . ?
C57 K1 Mg1 144.97(5) . . ?
C57 K1 C39 70.70(8) . . ?
C57 K1 C36 111.31(8) . . ?
C57 K1 C54 91.86(8) . . ?
C57 K1 H2 135.7(9) . . ?
C57 K1 H4 81.2(11) . . ?
H2 K1 H4 69.6(15) . . ?
K2 Mg2 K1 65.44(2) . . ?
K2 Mg2 H4 33.4(16) . . ?
K1 Mg2 H4 32.6(16) . . ?
O2 Mg2 K2 151.89(7) . . ?
O2 Mg2 K1 142.54(7) . . ?
O2 Mg2 H4 171.5(15) . . ?
N4 Mg2 K2 77.37(8) . . ?
N4 Mg2 K1 136.24(8) . . ?
N4 Mg2 O2 75.98(9) . . ?
N4 Mg2 N3 148.97(11) . . ?
N4 Mg2 H4 105.9(15) . . ?
N3 Mg2 K2 127.10(8) . . ?
N3 Mg2 K1 74.77(8) . . ?
N3 Mg2 O2 75.82(10) . . ?
N3 Mg2 H4 103.9(15) . . ?
K2 Mg1 H2 31.3(15) . . ?
K1 Mg1 K2 65.55(2) . . ?
K1 Mg1 H2 35.1(15) . . ?
O1 Mg1 K2 141.31(6) . . ?
O1 Mg1 K1 152.42(7) . . ?
O1 Mg1 H2 166.8(14) . . ?
N1 Mg1 K2 74.95(8) . . ?
N1 Mg1 K1 128.88(8) . . ?
N1 Mg1 O1 75.51(9) . . ?
N1 Mg1 H2 104.1(15) . . ?
N2 Mg1 K2 136.20(8) . . ?
N2 Mg1 K1 76.85(8) . . ?
N2 Mg1 O1 76.15(9) . . ?
N2 Mg1 N1 148.84(12) . . ?
N2 Mg1 H2 106.5(15) . . ?
C65 O2 Mg2 119.08(17) . . ?
C77 O2 Mg2 119.06(17) . . ?
C77 O2 C65 118.4(2) . . ?
C16 O1 Mg1 118.96(16) . . ?
C28 O1 Mg1 118.41(17) . . ?
C28 O1 C16 118.9(2) . . ?
C17 N1 Mg1 117.79(18) . . ?
C17 N1 C1 118.9(2) . . ?
C1 N1 Mg1 123.25(19) . . ?
C76 N4 Mg2 117.18(19) . . ?
C76 N4 C84 116.1(2) . . ?
C84 N4 Mg2 125.9(2) . . ?
C27 N2 Mg1 117.23(19) . . ?
C27 N2 C35 116.4(2) . . ?
C35 N2 Mg1 126.29(19) . . ?
C66 N3 Mg2 117.18(19) . . ?
C66 N3 C50 118.3(2) . . ?
C50 N3 Mg2 124.5(2) . . ?
O2 C65 C66 111.1(2) . . ?
C70 C65 O2 122.4(3) . . ?
C70 C65 C66 126.4(2) . . ?
N3 C66 C65 116.6(2) . . ?
N3 C66 C67 128.4(3) . . ?
C67 C66 C65 115.0(3) . . ?
N1 C17 C16 116.2(2) . . ?
N1 C17 C18 128.7(3) . . ?
C18 C17 C16 115.0(3) . . ?
O1 C16 C17 111.2(2) . . ?
C21 C16 O1 122.2(2) . . ?
C21 C16 C17 126.5(3) . . ?
N2 C27 C26 128.3(3) . . ?
N2 C27 C28 116.3(2) . . ?
C26 C27 C28 115.4(3) . . ?
C16 C21 C22 122.2(3) . . ?
C16 C21 C20 115.8(3) . . ?
C20 C21 C22 122.0(3) . . ?
N2 C35 K1 107.76(16) . . ?
N2 C35 C36 120.3(2) . . ?
C36 C35 K1 83.59(17) . . ?
C40 C35 K1 76.67(17) . . ?
C40 C35 N2 121.2(2) . . ?
C40 C35 C36 118.5(3) . . ?
C65 C70 C71 121.8(3) . . ?
C65 C70 C69 115.8(3) . . ?
C69 C70 C71 122.4(3) . . ?
C27 C26 H26 119.6 . . ?
C27 C26 C25 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
N4 C76 C77 116.1(3) . . ?
N4 C76 C75 128.7(3) . . ?
C75 C76 C77 115.2(3) . . ?
O2 C77 C76 111.4(3) . . ?
C72 C77 O2 122.7(3) . . ?
C72 C77 C76 125.8(3) . . ?
C28 C23 C22 122.0(2) . . ?
C28 C23 C24 115.8(3) . . ?
C24 C23 C22 122.3(3) . . ?
N1 C1 K2 109.25(17) . . ?
N1 C1 C6 120.2(3) . . ?
C6 C1 K2 83.65(19) . . ?
C2 C1 K2 72.63(17) . . ?
C2 C1 N1 121.3(2) . . ?
C2 C1 C6 118.3(3) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.7(3) . . ?
C77 C72 C73 116.0(3) . . ?
C77 C72 C71 121.4(3) . . ?
C73 C72 C71 122.6(3) . . ?
C21 C22 C23 110.2(2) . . ?
C21 C22 C31 109.9(2) . . ?
C21 C22 C32 109.0(2) . . ?
C23 C22 C31 109.9(2) . . ?
C23 C22 C32 108.9(2) . . ?
C32 C22 C31 108.8(3) . . ?
C1 C6 K2 72.68(17) . . ?
C1 C6 C13 120.2(3) . . ?
C5 C6 K2 77.11(19) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C13 120.3(3) . . ?
C13 C6 K2 125.4(2) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 C76 121.4(3) . . ?
C74 C75 H75 119.3 . . ?
N4 C84 K2 107.79(17) . . ?
N4 C84 C85 120.1(3) . . ?
C89 C84 K2 75.87(18) . . ?
C89 C84 N4 121.2(3) . . ?
C89 C84 C85 118.6(3) . . ?
C85 C84 K2 84.58(19) . . ?
C69 C68 C67 121.0(3) . . ?
C69 C68 C79 120.0(3) . . ?
C67 C68 C79 119.0(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C1 C2 K2 82.82(17) . . ?
C1 C2 C7 119.4(2) . . ?
C7 C2 K2 107.58(18) . . ?
C3 C2 K2 78.10(18) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7 120.5(3) . . ?
O1 C28 C27 111.7(2) . . ?
C23 C28 O1 122.1(2) . . ?
C23 C28 C27 126.2(3) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 C72 121.1(3) . . ?
C74 C73 H73 119.4 . . ?
K1 C39 H39 111.8 . . ?
C38 C39 K1 86.62(16) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.5(3) . . ?
C40 C39 K1 72.62(16) . . ?
C40 C39 H39 118.8 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 C30 120.2(3) . . ?
C18 C19 C30 118.9(3) . . ?
C84 C89 K2 80.04(17) . . ?
C84 C89 C96 120.8(3) . . ?
C96 C89 K2 110.22(19) . . ?
C88 C89 K2 83.21(18) . . ?
C88 C89 C84 119.6(3) . . ?
C88 C89 C96 119.4(3) . . ?
C37 C38 C44 120.0(3) . . ?
C39 C38 C37 117.1(3) . . ?
C39 C38 C44 122.8(3) . . ?
C35 C36 K1 72.72(17) . . ?
C35 C36 C41 120.0(3) . . ?
C37 C36 K1 84.30(18) . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 C41 120.6(2) . . ?
C41 C36 K1 112.91(19) . . ?
C70 C71 C72 110.4(2) . . ?
C70 C71 C80 109.5(2) . . ?
C70 C71 C81 109.6(2) . . ?
C72 C71 C80 109.4(2) . . ?
C72 C71 C81 109.0(2) . . ?
C81 C71 C80 108.9(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C70 C69 H69 119.6 . . ?
C68 C69 C70 120.7(3) . . ?
C68 C69 H69 119.6 . . ?
C56 C51 K1 106.82(17) . . ?
C50 C51 K1 82.88(18) . . ?
C50 C51 C56 119.4(3) . . ?
C52 C51 K1 78.69(18) . . ?
C52 C51 C56 120.7(3) . . ?
C52 C51 C50 119.9(3) . . ?
C89 C96 H96 108.5 . . ?
C89 C96 C97 109.4(3) . . ?
C97 C96 H96 108.5 . . ?
C98 C96 C89 113.9(3) . . ?
C98 C96 H96 108.5 . . ?
C98 C96 C97 108.1(4) . . ?
K2 C5 H5 117.3 . . ?
C6 C5 K2 79.91(18) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 K2 74.85(18) . . ?
C4 C5 C6 123.1(3) . . ?
C4 C5 H5 118.5 . . ?
C51 C56 H56 107.4 . . ?
C51 C56 C57 110.0(3) . . ?
C57 C56 H56 107.4 . . ?
C58 C56 C51 113.4(3) . . ?
C58 C56 H56 107.4 . . ?
C58 C56 C57 111.0(3) . . ?
N3 C50 K1 109.25(16) . . ?
C51 C50 K1 72.65(17) . . ?
C51 C50 N3 121.0(3) . . ?
C51 C50 C55 118.8(3) . . ?
C55 C50 K1 85.05(19) . . ?
C55 C50 N3 120.1(3) . . ?
C52 C53 K1 71.91(17) . . ?
C52 C53 C54 117.0(3) . . ?
C52 C53 C59 123.7(3) . . ?
C54 C53 K1 82.18(18) . . ?
C54 C53 C59 119.2(3) . . ?
C59 C53 K1 118.3(2) . . ?
C5 C4 K2 81.83(18) . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C10 119.6(3) . . ?
C5 C4 C99 121.3(6) . . ?
C3 C4 K2 72.60(17) . . ?
C3 C4 C10 123.4(3) . . ?
C3 C4 C99 119.3(5) . . ?
C10 C4 K2 115.6(3) . . ?
C99 C4 K2 129.9(13) . . ?
C40 C47 H47 107.7 . . ?
C40 C47 C48 110.4(8) . . ?
C40 C47 C49 112.5(7) . . ?
C48 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C49 C47 C48 110.7(9) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(3) . . ?
C68 C67 H67 119.5 . . ?
C36 C41 H41 107.4 . . ?
C36 C41 C42 109.6(3) . . ?
C43 C41 C36 114.2(3) . . ?
C43 C41 H41 107.4 . . ?
C43 C41 C42 110.5(3) . . ?
C42 C41 H41 107.4 . . ?
C88 C87 C86 117.4(3) . . ?
C88 C87 C93 122.9(3) . . ?
C86 C87 C93 119.6(3) . . ?
K1 C52 H52 110.1 . . ?
C51 C52 K1 76.56(17) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 K1 84.24(19) . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 H52 118.9 . . ?
C38 C44 H44 107.7 . . ?
C38 C44 C46 113.2(2) . . ?
C45 C44 C38 110.8(3) . . ?
C45 C44 H44 107.7 . . ?
C45 C44 C46 109.6(2) . . ?
C46 C44 H44 107.7 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C35 C40 K1 79.17(16) . . ?
C35 C40 C47 121.0(4) . . ?
C35 C40 C102 120.4(4) . . ?
C39 C40 K1 83.91(17) . . ?
C39 C40 C35 119.8(2) . . ?
C39 C40 C47 119.2(5) . . ?
C39 C40 C102 119.4(4) . . ?
C47 C40 K1 107.1(5) . . ?
C102 C40 K1 113.9(7) . . ?
C2 C7 H7 107.3 . . ?
C2 C7 C8 109.7(3) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 C2 113.8(2) . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 111.0(3) . . ?
C19 C30 H30A 109.1 . . ?
C19 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 C19 112.6(3) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C26 C25 C34 119.1(3) . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 C34 120.3(3) . . ?
C6 C13 H13 107.8 . . ?
C6 C13 C15 109.9(3) . . ?
C14 C13 C6 113.1(3) . . ?
C14 C13 H13 107.8 . . ?
C14 C13 C15 110.2(3) . . ?
C15 C13 H13 107.8 . . ?
K2 C88 H88 110.4 . . ?
C89 C88 K2 73.06(16) . . ?
C89 C88 H88 118.8 . . ?
C87 C88 K2 87.42(17) . . ?
C87 C88 C89 122.4(3) . . ?
C87 C88 H88 118.8 . . ?
C87 C86 H86 118.8 . . ?
C85 C86 C87 122.3(3) . . ?
C85 C86 H86 118.8 . . ?
C84 C85 C90 119.6(3) . . ?
C86 C85 C84 119.5(3) . . ?
C86 C85 C90 120.8(3) . . ?
K2 C3 H3 110.6 . . ?
C2 C3 K2 77.07(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 K2 83.30(19) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C75 C74 C83 120.3(3) . . ?
C73 C74 C75 120.4(3) . . ?
C73 C74 C83 119.3(3) . . ?
C50 C55 C62 121.3(3) . . ?
C54 C55 C50 119.0(3) . . ?
C54 C55 C62 119.7(3) . . ?
K1 C54 H54 117.7 . . ?
C53 C54 K1 74.69(17) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 K1 79.66(17) . . ?
C55 C54 C53 123.0(3) . . ?
C55 C54 H54 118.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C68 C79 H79A 109.1 . . ?
C68 C79 H79B 109.1 . . ?
C68 C79 C78 112.4(3) . . ?
H79A C79 H79B 107.8 . . ?
C78 C79 H79A 109.1 . . ?
C78 C79 H79B 109.1 . . ?
C85 C90 H90 107.5 . . ?
C85 C90 C91 109.6(3) . . ?
C91 C90 H90 107.5 . . ?
C92 C90 C85 113.7(3) . . ?
C92 C90 H90 107.5 . . ?
C92 C90 C91 110.8(3) . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
K1 C57 H57A 58.2 . . ?
K1 C57 H57B 151.8 . . ?
K1 C57 H57C 59.6 . . ?
C56 C57 K1 98.67(19) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C71 C80 H80A 109.5 . . ?
C71 C80 H80B 109.5 . . ?
C71 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
K2 C8 H8A 63.0 . . ?
K2 C8 H8B 55.1 . . ?
K2 C8 H8C 151.9 . . ?
C7 C8 K2 98.28(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C87 C93 H93 107.6 . . ?
C87 C93 C94 111.1(3) . . ?
C87 C93 C95 113.6(3) . . ?
C94 C93 H93 107.6 . . ?
C95 C93 H93 107.6 . . ?
C95 C93 C94 109.0(3) . . ?
C22 C31 H31A 109.5 . . ?
C22 C31 H31B 109.5 . . ?
C22 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C22 C32 H32A 109.5 . . ?
C22 C32 H32B 109.5 . . ?
C22 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C71 C81 H81A 109.5 . . ?
C71 C81 H81B 109.5 . . ?
C71 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C25 C34 H34A 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C33 C34 C25 111.4(3) . . ?
C33 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C55 C62 H62 107.9 . . ?
C55 C62 C64 110.2(3) . . ?
C55 C62 C63 112.3(3) . . ?
C64 C62 H62 107.9 . . ?
C64 C62 C63 110.4(4) . . ?
C63 C62 H62 107.9 . . ?
C53 C59 H59 107.0 . . ?
C53 C59 C61 111.0(3) . . ?
C60 C59 C53 114.6(3) . . ?
C60 C59 H59 107.0 . . ?
C60 C59 C61 110.0(4) . . ?
C61 C59 H59 107.0 . . ?
C74 C83 H83A 108.1 . . ?
C74 C83 H83B 108.1 . . ?
H83A C83 H83B 107.3 . . ?
C82 C83 C74 116.8(4) . . ?
C82 C83 H83A 108.1 . . ?
C82 C83 H83B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4 C10 H10 107.7 . . ?
C4 C10 C12 109.1(4) . . ?
C11 C10 C4 115.2(4) . . ?
C11 C10 H10 107.7 . . ?
C11 C10 C12 109.3(5) . . ?
C12 C10 H10 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C96 C98 H98A 109.5 . . ?
C96 C98 H98B 109.5 . . ?
C96 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H C110 HA 109.5 . . ?
H C110 HB 109.5 . . ?
HA C110 HB 109.5 . . ?
C109 C110 H 109.5 . . ?
C109 C110 HA 109.5 . . ?
C109 C110 HB 109.5 . . ?
C110 C109 HC 108.6 . . ?
C110 C109 HD 108.6 . . ?
HC C109 HD 107.6 . . ?
C108 C109 C110 114.7(9) . . ?
C108 C109 HC 108.6 . . ?
C108 C109 HD 108.6 . . ?
C109 C108 HE 108.7 . . ?
C109 C108 HF 108.7 . . ?
C109 C108 C107 114.3(9) . . ?
HE C108 HF 107.6 . . ?
C107 C108 HE 108.7 . . ?
C107 C108 HF 108.7 . . ?
C108 C107 HG 108.9 . . ?
C108 C107 HH 108.9 . . ?
HG C107 HH 107.7 . . ?
C106 C107 C108 113.3(10) . . ?
C106 C107 HG 108.9 . . ?
C106 C107 HH 108.9 . . ?
C107 C106 HI 108.5 . . ?
C107 C106 HJ 108.5 . . ?
C107 C106 C105 114.9(10) . . ?
HI C106 HJ 107.5 . . ?
C105 C106 HI 108.5 . . ?
C105 C106 HJ 108.5 . . ?
C106 C105 HK 109.5 . . ?
C106 C105 HL 109.5 . . ?
C106 C105 HM 109.5 . . ?
HK C105 HL 109.5 . . ?
HK C105 HM 109.5 . . ?
HL C105 HM 109.5 . . ?
HN C116 HO 109.5 . . ?
HN C116 HP 109.5 . . ?
HO C116 HP 109.5 . . ?
C115 C116 HN 109.5 . . ?
C115 C116 HO 109.5 . . ?
C115 C116 HP 109.5 . . ?
C116 C115 HQ 107.5 . . ?
C116 C115 HR 107.5 . . ?
HQ C115 HR 107.0 . . ?
C114 C115 C116 119.1(8) . . ?
C114 C115 HQ 107.5 . . ?
C114 C115 HR 107.5 . . ?
C115 C114 HS 108.7 . . ?
C115 C114 HT 108.7 . . ?
C115 C114 C113 114.1(8) . . ?
HS C114 HT 107.6 . . ?
C113 C114 HS 108.7 . . ?
C113 C114 HT 108.7 . . ?
C114 C113 HU 108.9 . . ?
C114 C113 HV 108.9 . . ?
HU C113 HV 107.7 . . ?
C112 C113 C114 113.5(8) . . ?
C112 C113 HU 108.9 . . ?
C112 C113 HV 108.9 . . ?
C113 C112 HW 108.2 . . ?
C113 C112 HX 108.2 . . ?
C113 C112 C111 116.4(8) . . ?
HW C112 HX 107.3 . . ?
C111 C112 HW 108.2 . . ?
C111 C112 HX 108.2 . . ?
C112 C111 HY 109.5 . . ?
C112 C111 HZ 109.5 . . ?
C112 C111 H1 109.5 . . ?
HY C111 HZ 109.5 . . ?
HY C111 H1 109.5 . . ?
HZ C111 H1 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
C40 C102 C103 111.1(8) . . ?
C40 C102 H102 108.2 . . ?
C40 C102 C104 111.0(10) . . ?
C103 C102 H102 108.2 . . ?
C103 C102 C104 109.9(11) . . ?
C104 C102 H102 108.2 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C4 C99 H99 91.4 . . ?
C4 C99 C100 117.7(11) . . ?
C4 C99 C101 123.5(14) . . ?
C100 C99 H99 91.4 . . ?
C100 C99 C101 118.7(14) . . ?
C101 C99 H99 91.4 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C99 C101 H10J 109.5 . . ?
C99 C101 H10K 109.5 . . ?
C99 C101 H10L 109.5 . . ?
H10J C101 H10K 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?

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
K2 C1 C6 C5 63.7(3) . . . . ?
K2 C1 C6 C13 -121.3(3) . . . . ?
K2 C1 C2 C7 106.2(3) . . . . ?
K2 C1 C2 C3 -71.8(3) . . . . ?
K2 C6 C5 C4 64.4(3) . . . . ?
K2 C6 C13 C14 43.0(4) . . . . ?
K2 C6 C13 C15 166.8(2) . . . . ?
K2 C84 C89 C96 -107.7(3) . . . . ?
K2 C84 C89 C88 76.2(3) . . . . ?
K2 C84 C85 C86 -72.1(3) . . . . ?
K2 C84 C85 C90 107.4(3) . . . . ?
K2 C2 C7 C8 8.7(3) . . . . ?
K2 C2 C7 C9 -116.4(3) . . . . ?
K2 C2 C3 C4 -73.4(3) . . . . ?
K2 C89 C96 C97 -174.4(2) . . . . ?
K2 C89 C96 C98 64.6(4) . . . . ?
K2 C89 C88 C87 75.6(3) . . . . ?
K2 C5 C4 C3 65.6(3) . . . . ?
K2 C5 C4 C10 -114.9(4) . . . . ?
K2 C5 C4 C99 -132.1(14) . . . . ?
K2 C4 C3 C2 70.1(3) . . . . ?
K2 C4 C10 C11 76.3(5) . . . . ?
K2 C4 C10 C12 -160.4(4) . . . . ?
K2 C4 C99 C100 -71(2) . . . . ?
K2 C4 C99 C101 113(3) . . . . ?
K1 C35 C36 C37 -72.9(3) . . . . ?
K1 C35 C36 C41 106.9(3) . . . . ?
K1 C35 C40 C39 76.5(3) . . . . ?
K1 C35 C40 C47 -103.6(6) . . . . ?
K1 C35 C40 C102 -111.5(8) . . . . ?
K1 C39 C38 C37 65.1(3) . . . . ?
K1 C39 C38 C44 -117.6(3) . . . . ?
K1 C39 C40 C35 -73.8(2) . . . . ?
K1 C39 C40 C47 106.3(6) . . . . ?
K1 C39 C40 C102 114.1(8) . . . . ?
K1 C36 C41 C43 -124.9(3) . . . . ?
K1 C36 C41 C42 -0.4(3) . . . . ?
K1 C51 C56 C57 8.4(3) . . . . ?
K1 C51 C56 C58 -116.6(2) . . . . ?
K1 C51 C50 N3 -102.4(2) . . . . ?
K1 C51 C50 C55 74.0(3) . . . . ?
K1 C51 C52 C53 -74.2(3) . . . . ?
K1 C50 C55 C54 63.6(3) . . . . ?
K1 C50 C55 C62 -119.5(3) . . . . ?
K1 C53 C52 C51 70.2(3) . . . . ?
K1 C53 C54 C55 -66.4(3) . . . . ?
K1 C53 C59 C60 70.6(4) . . . . ?
K1 C53 C59 C61 -164.1(3) . . . . ?
K1 C40 C102 C103 54.3(15) . . . . ?
K1 C40 C102 C104 177.0(10) . . . . ?
Mg2 O2 C65 C66 4.0(3) . . . . ?
Mg2 O2 C65 C70 -173.18(19) . . . . ?
Mg2 O2 C77 C76 -5.0(3) . . . . ?
Mg2 O2 C77 C72 174.5(2) . . . . ?
Mg2 N4 C76 C77 -0.1(3) . . . . ?
Mg2 N4 C76 C75 -179.3(2) . . . . ?
Mg2 N4 C84 K2 -0.3(3) . . . . ?
Mg2 N4 C84 C89 -84.3(3) . . . . ?
Mg2 N4 C84 C85 93.8(3) . . . . ?
Mg2 N3 C66 C65 -3.2(3) . . . . ?
Mg2 N3 C66 C67 174.6(2) . . . . ?
Mg2 N3 C50 K1 23.3(2) . . . . ?
Mg2 N3 C50 C51 104.2(3) . . . . ?
Mg2 N3 C50 C55 -72.2(3) . . . . ?
Mg1 O1 C16 C17 4.3(3) . . . . ?
Mg1 O1 C16 C21 -171.65(19) . . . . ?
Mg1 O1 C28 C27 -5.7(3) . . . . ?
Mg1 O1 C28 C23 174.06(19) . . . . ?
Mg1 N1 C17 C16 -4.3(3) . . . . ?
Mg1 N1 C17 C18 172.0(2) . . . . ?
Mg1 N1 C1 K2 27.0(2) . . . . ?
Mg1 N1 C1 C6 -66.9(3) . . . . ?
Mg1 N1 C1 C2 107.9(3) . . . . ?
Mg1 N2 C27 C26 179.2(2) . . . . ?
Mg1 N2 C27 C28 -1.4(3) . . . . ?
Mg1 N2 C35 K1 4.0(2) . . . . ?
Mg1 N2 C35 C36 96.9(3) . . . . ?
Mg1 N2 C35 C40 -80.9(3) . . . . ?
O2 C65 C66 N3 -0.5(3) . . . . ?
O2 C65 C66 C67 -178.6(2) . . . . ?
O2 C65 C70 C71 -0.6(4) . . . . ?
O2 C65 C70 C69 178.5(2) . . . . ?
O2 C77 C72 C73 177.9(2) . . . . ?
O2 C77 C72 C71 -2.1(4) . . . . ?
O1 C16 C21 C22 0.0(4) . . . . ?
O1 C16 C21 C20 177.0(2) . . . . ?
N1 C17 C16 O1 0.0(3) . . . . ?
N1 C17 C16 C21 175.8(2) . . . . ?
N1 C17 C18 C19 -176.1(3) . . . . ?
N1 C1 C6 K2 108.6(3) . . . . ?
N1 C1 C6 C5 172.3(3) . . . . ?
N1 C1 C6 C13 -12.7(5) . . . . ?
N1 C1 C2 K2 -102.4(3) . . . . ?
N1 C1 C2 C7 3.8(4) . . . . ?
N1 C1 C2 C3 -174.1(3) . . . . ?
N4 C76 C77 O2 3.2(3) . . . . ?
N4 C76 C77 C72 -176.3(2) . . . . ?
N4 C76 C75 C74 178.5(3) . . . . ?
N4 C84 C89 K2 102.5(3) . . . . ?
N4 C84 C89 C96 -5.2(4) . . . . ?
N4 C84 C89 C88 178.7(3) . . . . ?
N4 C84 C85 C86 -179.5(3) . . . . ?
N4 C84 C85 C90 -0.1(5) . . . . ?
N2 C27 C26 C25 178.3(3) . . . . ?
N2 C27 C28 O1 4.5(3) . . . . ?
N2 C27 C28 C23 -175.2(2) . . . . ?
N2 C35 C36 K1 -106.9(2) . . . . ?
N2 C35 C36 C37 -179.7(3) . . . . ?
N2 C35 C36 C41 0.1(4) . . . . ?
N2 C35 C40 K1 102.9(2) . . . . ?
N2 C35 C40 C39 179.4(3) . . . . ?
N2 C35 C40 C47 -0.7(7) . . . . ?
N2 C35 C40 C102 -8.6(9) . . . . ?
N3 C66 C67 C68 -177.0(3) . . . . ?
N3 C50 C55 C54 173.0(3) . . . . ?
N3 C50 C55 C62 -10.1(5) . . . . ?
C65 O2 C77 C76 -163.8(2) . . . . ?
C65 O2 C77 C72 15.7(4) . . . . ?
C65 C66 C67 C68 0.8(4) . . . . ?
C65 C70 C71 C72 12.7(3) . . . . ?
C65 C70 C71 C80 -107.7(3) . . . . ?
C65 C70 C71 C81 132.8(3) . . . . ?
C65 C70 C69 C68 -1.4(4) . . . . ?
C66 N3 C50 K1 -155.81(19) . . . . ?
C66 N3 C50 C51 -74.9(3) . . . . ?
C66 N3 C50 C55 108.6(3) . . . . ?
C66 C65 C70 C71 -177.3(3) . . . . ?
C66 C65 C70 C69 1.8(4) . . . . ?
C17 N1 C1 K2 -154.23(18) . . . . ?
C17 N1 C1 C6 111.9(3) . . . . ?
C17 N1 C1 C2 -73.3(4) . . . . ?
C17 C16 C21 C22 -175.4(2) . . . . ?
C17 C16 C21 C20 1.7(4) . . . . ?
C16 O1 C28 C27 -163.7(2) . . . . ?
C16 O1 C28 C23 16.1(3) . . . . ?
C16 C17 C18 C19 0.3(4) . . . . ?
C16 C21 C22 C23 10.4(3) . . . . ?
C16 C21 C22 C31 -110.9(3) . . . . ?
C16 C21 C22 C32 129.9(3) . . . . ?
C16 C21 C20 C19 -1.6(4) . . . . ?
C27 N2 C35 K1 -172.43(18) . . . . ?
C27 N2 C35 C36 -79.5(3) . . . . ?
C27 N2 C35 C40 102.7(3) . . . . ?
C27 C26 C25 C24 -2.1(4) . . . . ?
C27 C26 C25 C34 176.5(3) . . . . ?
C21 C20 C19 C18 1.0(4) . . . . ?
C21 C20 C19 C30 -179.8(3) . . . . ?
C35 N2 C27 C26 -4.1(4) . . . . ?
C35 N2 C27 C28 175.3(2) . . . . ?
C35 C36 C41 C43 152.5(3) . . . . ?
C35 C36 C41 C42 -83.0(3) . . . . ?
C35 C40 C102 C103 145.6(15) . . . . ?
C35 C40 C102 C104 -91.8(13) . . . . ?
C70 C65 C66 N3 176.6(2) . . . . ?
C70 C65 C66 C67 -1.5(4) . . . . ?
C26 C27 C28 O1 -176.1(2) . . . . ?
C26 C27 C28 C23 4.2(4) . . . . ?
C26 C25 C34 C33 -80.0(4) . . . . ?
C76 N4 C84 K2 -169.24(18) . . . . ?
C76 N4 C84 C89 106.8(3) . . . . ?
C76 N4 C84 C85 -75.2(3) . . . . ?
C76 C77 C72 C73 -2.7(4) . . . . ?
C76 C77 C72 C71 177.3(3) . . . . ?
C76 C75 C74 C73 -1.7(5) . . . . ?
C76 C75 C74 C83 177.0(3) . . . . ?
C77 O2 C65 C66 162.8(2) . . . . ?
C77 O2 C65 C70 -14.4(4) . . . . ?
C77 C76 C75 C74 -0.7(4) . . . . ?
C77 C72 C73 C74 0.1(4) . . . . ?
C77 C72 C71 C70 -11.5(4) . . . . ?
C77 C72 C71 C80 109.1(3) . . . . ?
C77 C72 C71 C81 -131.9(3) . . . . ?
C23 C24 C25 C26 2.5(4) . . . . ?
C23 C24 C25 C34 -176.0(3) . . . . ?
C1 N1 C17 C16 176.8(2) . . . . ?
C1 N1 C17 C18 -6.9(4) . . . . ?
C1 C6 C5 K2 -61.4(3) . . . . ?
C1 C6 C5 C4 3.0(5) . . . . ?
C1 C6 C13 C14 132.5(3) . . . . ?
C1 C6 C13 C15 -103.8(4) . . . . ?
C1 C2 C7 C8 -82.9(4) . . . . ?
C1 C2 C7 C9 152.0(3) . . . . ?
C1 C2 C3 K2 74.4(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C37 C38 C44 C45 54.4(3) . . . . ?
C37 C38 C44 C46 177.9(3) . . . . ?
C37 C36 C41 C43 -27.8(4) . . . . ?
C37 C36 C41 C42 96.8(3) . . . . ?
C72 C73 C74 C75 2.0(5) . . . . ?
C72 C73 C74 C83 -176.8(3) . . . . ?
C22 C21 C20 C19 175.5(2) . . . . ?
C22 C23 C28 O1 -4.5(4) . . . . ?
C22 C23 C28 C27 175.2(2) . . . . ?
C22 C23 C24 C25 -178.7(2) . . . . ?
C6 C1 C2 K2 72.5(3) . . . . ?
C6 C1 C2 C7 178.7(3) . . . . ?
C6 C1 C2 C3 0.7(4) . . . . ?
C6 C5 C4 K2 -66.9(3) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
C6 C5 C4 C10 178.3(4) . . . . ?
C6 C5 C4 C99 161.0(14) . . . . ?
C75 C76 C77 O2 -177.6(2) . . . . ?
C75 C76 C77 C72 3.0(4) . . . . ?
C75 C74 C83 C82 39.4(5) . . . . ?
C84 N4 C76 C77 169.8(2) . . . . ?
C84 N4 C76 C75 -9.3(4) . . . . ?
C84 C89 C96 C97 -84.1(4) . . . . ?
C84 C89 C96 C98 154.9(4) . . . . ?
C84 C89 C88 K2 -74.5(3) . . . . ?
C84 C89 C88 C87 1.1(5) . . . . ?
C84 C85 C90 C91 -82.5(4) . . . . ?
C84 C85 C90 C92 152.9(4) . . . . ?
C20 C21 C22 C23 -166.5(2) . . . . ?
C20 C21 C22 C31 72.2(3) . . . . ?
C20 C21 C22 C32 -47.0(3) . . . . ?
C20 C19 C18 C17 -0.3(4) . . . . ?
C20 C19 C30 C29 -96.2(4) . . . . ?
C2 C1 C6 K2 -66.3(2) . . . . ?
C2 C1 C6 C5 -2.6(5) . . . . ?
C2 C1 C6 C13 172.3(3) . . . . ?
C2 C7 C8 K2 -7.8(3) . . . . ?
C28 O1 C16 C17 162.2(2) . . . . ?
C28 O1 C16 C21 -13.8(3) . . . . ?
C28 C27 C26 C25 -1.0(4) . . . . ?
C28 C23 C22 C21 -8.2(3) . . . . ?
C28 C23 C22 C31 113.1(3) . . . . ?
C28 C23 C22 C32 -127.8(3) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
C73 C72 C71 C70 168.5(2) . . . . ?
C73 C72 C71 C80 -70.9(3) . . . . ?
C73 C72 C71 C81 48.1(4) . . . . ?
C73 C74 C83 C82 -141.9(4) . . . . ?
C39 C38 C44 C45 -122.9(3) . . . . ?
C39 C38 C44 C46 0.7(4) . . . . ?
C39 C40 C102 C103 -42.4(15) . . . . ?
C39 C40 C102 C104 80.3(10) . . . . ?
C89 C84 C85 C86 -1.4(5) . . . . ?
C89 C84 C85 C90 178.0(3) . . . . ?
C38 C37 C36 K1 -66.2(3) . . . . ?
C38 C37 C36 C35 0.3(4) . . . . ?
C38 C37 C36 C41 -179.4(3) . . . . ?
C38 C39 C40 K1 74.2(3) . . . . ?
C38 C39 C40 C35 0.4(4) . . . . ?
C38 C39 C40 C47 -179.6(6) . . . . ?
C38 C39 C40 C102 -171.7(8) . . . . ?
C36 C35 C40 K1 -75.0(2) . . . . ?
C36 C35 C40 C39 1.5(4) . . . . ?
C36 C35 C40 C47 -178.6(6) . . . . ?
C36 C35 C40 C102 173.5(8) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C36 C37 C38 C44 -176.0(3) . . . . ?
C71 C70 C69 C68 177.7(3) . . . . ?
C71 C72 C73 C74 -179.9(3) . . . . ?
C18 C17 C16 O1 -176.8(2) . . . . ?
C18 C17 C16 C21 -1.1(4) . . . . ?
C18 C19 C30 C29 83.1(4) . . . . ?
C69 C70 C71 C72 -166.3(2) . . . . ?
C69 C70 C71 C80 73.2(3) . . . . ?
C69 C70 C71 C81 -46.2(4) . . . . ?
C69 C68 C67 C66 -0.6(4) . . . . ?
C69 C68 C79 C78 -94.5(4) . . . . ?
C51 C56 C57 K1 -7.6(3) . . . . ?
C51 C50 C55 C54 -3.4(4) . . . . ?
C51 C50 C55 C62 173.4(3) . . . . ?
C96 C89 C88 K2 109.4(3) . . . . ?
C96 C89 C88 C87 -175.0(3) . . . . ?
C5 C6 C13 C14 -52.6(4) . . . . ?
C5 C6 C13 C15 71.1(4) . . . . ?
C5 C4 C3 K2 -70.9(3) . . . . ?
C5 C4 C3 C2 -0.8(5) . . . . ?
C5 C4 C10 C11 171.5(4) . . . . ?
C5 C4 C10 C12 -65.2(6) . . . . ?
C5 C4 C99 C100 35(3) . . . . ?
C5 C4 C99 C101 -140(2) . . . . ?
C56 C51 C50 K1 105.3(2) . . . . ?
C56 C51 C50 N3 2.9(4) . . . . ?
C56 C51 C50 C55 179.3(3) . . . . ?
C56 C51 C52 K1 -103.0(2) . . . . ?
C56 C51 C52 C53 -177.2(3) . . . . ?
C50 N3 C66 C65 176.0(2) . . . . ?
C50 N3 C66 C67 -6.2(4) . . . . ?
C50 C51 C56 C57 -82.9(3) . . . . ?
C50 C51 C56 C58 152.2(3) . . . . ?
C50 C51 C52 K1 74.9(2) . . . . ?
C50 C51 C52 C53 0.6(4) . . . . ?
C50 C55 C54 K1 -60.5(3) . . . . ?
C50 C55 C54 C53 3.5(5) . . . . ?
C50 C55 C62 C64 -113.3(4) . . . . ?
C50 C55 C62 C63 123.2(4) . . . . ?
C67 C68 C69 C70 0.9(4) . . . . ?
C67 C68 C79 C78 84.9(4) . . . . ?
C87 C86 C85 C84 0.6(5) . . . . ?
C87 C86 C85 C90 -178.9(3) . . . . ?
C52 C51 C56 C57 95.0(3) . . . . ?
C52 C51 C56 C58 -29.9(4) . . . . ?
C52 C51 C50 K1 -72.5(3) . . . . ?
C52 C51 C50 N3 -175.0(3) . . . . ?
C52 C51 C50 C55 1.5(4) . . . . ?
C52 C53 C54 K1 65.1(3) . . . . ?
C52 C53 C54 C55 -1.4(5) . . . . ?
C52 C53 C59 C60 -15.7(5) . . . . ?
C52 C53 C59 C61 109.6(4) . . . . ?
C24 C23 C22 C21 170.8(2) . . . . ?
C24 C23 C22 C31 -67.9(3) . . . . ?
C24 C23 C22 C32 51.2(3) . . . . ?
C24 C23 C28 O1 176.5(2) . . . . ?
C24 C23 C28 C27 -3.8(4) . . . . ?
C24 C25 C34 C33 98.6(4) . . . . ?
C40 C35 C36 K1 71.0(2) . . . . ?
C40 C35 C36 C37 -1.8(4) . . . . ?
C40 C35 C36 C41 178.0(3) . . . . ?
C40 C39 C38 C37 -1.8(4) . . . . ?
C40 C39 C38 C44 175.5(3) . . . . ?
C7 C2 C3 K2 -103.5(3) . . . . ?
C7 C2 C3 C4 -176.9(3) . . . . ?
C30 C19 C18 C17 -179.5(3) . . . . ?
C13 C6 C5 K2 123.6(3) . . . . ?
C13 C6 C5 C4 -172.0(3) . . . . ?
C88 C89 C96 C97 92.0(4) . . . . ?
C88 C89 C96 C98 -29.0(5) . . . . ?
C88 C87 C86 C85 1.1(5) . . . . ?
C88 C87 C93 C94 -124.1(4) . . . . ?
C88 C87 C93 C95 -0.8(5) . . . . ?
C86 C87 C88 K2 66.1(3) . . . . ?
C86 C87 C88 C89 -2.0(5) . . . . ?
C86 C87 C93 C94 53.2(4) . . . . ?
C86 C87 C93 C95 176.6(3) . . . . ?
C86 C85 C90 C91 96.9(4) . . . . ?
C86 C85 C90 C92 -27.7(5) . . . . ?
C85 C84 C89 K2 -75.6(3) . . . . ?
C85 C84 C89 C96 176.7(3) . . . . ?
C85 C84 C89 C88 0.6(4) . . . . ?
C3 C2 C7 C8 95.0(3) . . . . ?
C3 C2 C7 C9 -30.1(4) . . . . ?
C3 C4 C10 C11 -9.1(7) . . . . ?
C3 C4 C10 C12 114.3(5) . . . . ?
C3 C4 C99 C100 -162.7(16) . . . . ?
C3 C4 C99 C101 22(3) . . . . ?
C54 C53 C52 K1 -70.9(3) . . . . ?
C54 C53 C52 C51 -0.7(5) . . . . ?
C54 C53 C59 C60 167.8(3) . . . . ?
C54 C53 C59 C61 -67.0(5) . . . . ?
C54 C55 C62 C64 63.6(5) . . . . ?
C54 C55 C62 C63 -60.0(5) . . . . ?
C79 C68 C69 C70 -179.7(3) . . . . ?
C79 C68 C67 C66 180.0(3) . . . . ?
C93 C87 C88 K2 -116.5(3) . . . . ?
C93 C87 C88 C89 175.4(3) . . . . ?
C93 C87 C86 C85 -176.4(3) . . . . ?
C58 C56 C57 K1 118.7(2) . . . . ?
C9 C7 C8 K2 118.8(2) . . . . ?
C62 C55 C54 K1 122.6(3) . . . . ?
C62 C55 C54 C53 -173.4(3) . . . . ?
C59 C53 C52 K1 112.5(3) . . . . ?
C59 C53 C52 C51 -177.3(3) . . . . ?
C59 C53 C54 K1 -118.2(3) . . . . ?
C59 C53 C54 C55 175.4(3) . . . . ?
C10 C4 C3 K2 109.6(4) . . . . ?
C10 C4 C3 C2 179.8(4) . . . . ?
C48 C47 C40 K1 157.0(11) . . . . ?
C48 C47 C40 C35 -115.5(12) . . . . ?
C48 C47 C40 C39 64.5(12) . . . . ?
C49 C47 C40 K1 32.8(10) . . . . ?
C49 C47 C40 C35 120.3(9) . . . . ?
C49 C47 C40 C39 -59.8(11) . . . . ?
C110 C109 C108 C107 81(4) . . . . ?
C109 C108 C107 C106 -156(3) . . . . ?
C108 C107 C106 C105 -159(3) . . . . ?
C116 C115 C114 C113 -70.0(16) . . . . ?
C115 C114 C113 C112 -175.9(10) . . . . ?
C114 C113 C112 C111 76.2(15) . . . . ?
C99 C4 C3 K2 126.5(15) . . . . ?
C99 C4 C3 C2 -163.4(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.666
_oxdiff_exptl_absorpt_empirical_full_min 0.227
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5382 29386 11733 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4618 29600 11733 nmt -0.0322 0.9689 -0.0001 1.0318 0.0309 0.0003 -0.0431
-0.0417 -1.0005

_twin_special_details            
;
Component 2 rotated by 179.9391° 
around [0.68 0.73 -0.03] (reciprocal) or [0.71 0.71 0.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT029_seeded              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.844 Why?  
RESPONSE: Repeated attempts to obtain a single crystalline specimen for 
crystallographic analysis were unsuccessful. However, we were able to
deconvulute a suitable twin (Component 2 rotated by 179.9391\% around 
[0.68 0.73 -0.03] (reciprocal) or [0.71 0.71 0.00] (direct)) from the
dataset thus obtained. Hence, we note that the redundancy and coverage of 
the data is low but still provides a satisfactory and accurate
crystallographic model. 
;
_vrf_PLAT911_seeded              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       2700 Report
RESPONSE: As detailed in our previous response (_vrf_PLAT029), a twin was
deconvuluted from the dataset thus obtained to provide a suitable 
crystallographic model. Attempts to obtain a cleaner crystalline specimen
have been unsuccessful. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1631
_database_code_depnum_ccdc_archive 'CCDC 2309546'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C113 H168 K2 Mg2 N4 O2'
_chemical_formula_weight         1741.32

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   17.4631(4)
_cell_length_b                   18.2690(3)
_cell_length_c                   19.2800(3)
_cell_angle_alpha                102.560(2)
_cell_angle_beta                 105.430(2)
_cell_angle_gamma                92.826(2)
_cell_volume                     5749.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    37663
_cell_measurement_theta_min      4.0670
_cell_measurement_theta_max      79.4330

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.161
_exptl_absorpt_coefficient_mu    1.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86378
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'w/ scans'
_diffrn_reflns_number            82755
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.756
_diffrn_reflns_theta_max         81.578
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             24135
_reflns_number_gt                18586
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1231P)²+9.7564P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24135
_refine_ls_number_parameters     1350
_refine_ls_number_restraints     712
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2782
_refine_ls_wR_factor_gt          0.2554
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.086



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1635
_database_code_depnum_ccdc_archive 'CCDC 2309547'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H144 K2 Mg2 N4 O3'
_chemical_formula_weight         1613.03

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   18.18420(10)
_cell_length_b                   22.16750(10)
_cell_length_c                   24.56070(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9900.38(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.00(10)
_cell_measurement_reflns_used    31272
_cell_measurement_theta_min      3.6000
_cell_measurement_theta_max      80.1690

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             3504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    1.332
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.82641
_exptl_absorpt_correction_T_max  1.00000
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.716
_oxdiff_exptl_absorpt_empirical_full_max 1.805
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      123.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            48050
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.622
_diffrn_reflns_theta_max         80.358
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             19586
_reflns_number_gt                18588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     0.821
_reflns_Friedel_fraction_full    0.899

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+2.3074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 7393 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         19586
_refine_ls_number_parameters     1168
_refine_ls_number_restraints     364
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.52776(3) 0.42643(2) 0.54151(2) 0.02571(13) Uani 1 1 d . . . . .
K2 K 0.71340(3) 0.54834(3) 0.51175(2) 0.02348(12) Uani 1 1 d . . . . .
Mg1 Mg 0.65472(5) 0.40987(4) 0.42860(4) 0.01854(17) Uani 1 1 d . . . . .
Mg2 Mg 0.56205(4) 0.55176(4) 0.45463(3) 0.01725(16) Uani 1 1 d . . . . .
O1 O 0.68931(10) 0.35028(8) 0.36473(7) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.62028(10) 0.63585(8) 0.45739(7) 0.0188(3) Uani 1 1 d . . . . .
O3 O 0.61222(10) 0.47753(8) 0.46505(7) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.77104(12) 0.41884(11) 0.42296(10) 0.0241(5) Uani 1 1 d . . . . .
N2 N 0.58005(12) 0.33598(10) 0.43017(9) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.53173(13) 0.59002(10) 0.38101(9) 0.0208(4) Uani 1 1 d . . . . .
N4 N 0.55020(12) 0.58289(10) 0.53766(9) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.81440(14) 0.46138(13) 0.45208(12) 0.0254(6) Uani 1 1 d . . . . .
C2 C 0.83739(15) 0.44871(14) 0.50596(13) 0.0289(6) Uani 1 1 d . . . . .
C3 C 0.87076(16) 0.49439(14) 0.53670(14) 0.0315(6) Uani 1 1 d . . . . .
H3 H 0.884350 0.486025 0.573275 0.038 Uiso 1 1 calc R U . . .
C4 C 0.88482(15) 0.55179(14) 0.51556(13) 0.0299(6) Uani 1 1 d . . . . .
C5 C 0.86721(16) 0.56185(15) 0.46112(14) 0.0305(6) Uani 1 1 d . . . . .
H5 H 0.878719 0.599743 0.445186 0.037 Uiso 1 1 calc R U . . .
C6 C 0.83287(15) 0.51748(15) 0.42911(13) 0.0288(6) Uani 1 1 d . . . . .
C7 C 0.83138(18) 0.38464(14) 0.52852(14) 0.0341(7) Uani 1 1 d . . . . .
H7 H 0.787960 0.364990 0.510923 0.041 Uiso 1 1 calc R U . . .
C8 C 0.9000(2) 0.34941(18) 0.51162(17) 0.0451(9) Uani 1 1 d . . . . .
H8A H 0.902030 0.346580 0.471824 0.068 Uiso 1 1 calc R U . . .
H8B H 0.898082 0.308766 0.527252 0.068 Uiso 1 1 calc R U . . .
H8C H 0.943984 0.370308 0.524947 0.068 Uiso 1 1 calc R U . . .
C9 C 0.8218(2) 0.37951(17) 0.58991(17) 0.0427(8) Uani 1 1 d . . . . .
H9A H 0.864198 0.397678 0.608227 0.064 Uiso 1 1 calc R U . . .
H9B H 0.818035 0.336875 0.600113 0.064 Uiso 1 1 calc R U . . .
H9C H 0.776822 0.400657 0.600917 0.064 Uiso 1 1 calc R U . . .
C10 C 0.91612(19) 0.60068(17) 0.55291(15) 0.0390(8) Uani 1 1 d . . . . .
H10 H 0.953568 0.581050 0.576888 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8557(3) 0.6257(2) 0.58981(19) 0.0526(10) Uani 1 1 d . . . . .
H11A H 0.819156 0.647004 0.567661 0.079 Uiso 1 1 calc R U . . .
H11B H 0.877367 0.653782 0.616146 0.079 Uiso 1 1 calc R U . . .
H11C H 0.831904 0.592440 0.609269 0.079 Uiso 1 1 calc R U . . .
C12 C 0.9542(2) 0.6525(2) 0.52337(19) 0.0523(10) Uani 1 1 d . . . . .
H12A H 0.991847 0.636226 0.498831 0.078 Uiso 1 1 calc R U . . .
H12B H 0.977452 0.679237 0.550066 0.078 Uiso 1 1 calc R U . . .
H12C H 0.917921 0.675216 0.502215 0.078 Uiso 1 1 calc R U . . .
C13 C 0.81409(18) 0.53212(15) 0.37008(13) 0.0333(7) Uani 1 1 d . . . . .
H13 H 0.791646 0.495273 0.353486 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8834(2) 0.5479(2) 0.33711(16) 0.0453(8) Uani 1 1 d . . . . .
H14A H 0.869677 0.556221 0.299273 0.068 Uiso 1 1 calc R U . . .
H14B H 0.917750 0.513821 0.338187 0.068 Uiso 1 1 calc R U . . .
H14C H 0.906949 0.583594 0.352881 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7581(2) 0.5828(2) 0.36619(14) 0.0451(9) Uani 1 1 d . . . . .
H15A H 0.778376 0.619379 0.382856 0.068 Uiso 1 1 calc R U . . .
H15B H 0.713062 0.571074 0.385377 0.068 Uiso 1 1 calc R U . . .
H15C H 0.746743 0.590688 0.327842 0.068 Uiso 1 1 calc R U . . .
C16 C 0.76302(14) 0.34795(12) 0.35086(11) 0.0199(5) Uani 1 1 d . . . . .
C17 C 0.80660(15) 0.38708(13) 0.38283(12) 0.0242(5) Uani 1 1 d . . . . .
C18 C 0.88203(16) 0.38659(15) 0.37046(14) 0.0324(7) Uani 1 1 d . . . . .
H18 H 0.914116 0.413013 0.389519 0.039 Uiso 1 1 calc R U . . .
C19 C 0.91104(17) 0.34804(16) 0.33068(14) 0.0340(7) Uani 1 1 d . . . . .
C20 C 0.86519(16) 0.31017(15) 0.30130(12) 0.0290(6) Uani 1 1 d . . . . .
H20 H 0.885403 0.284390 0.274264 0.035 Uiso 1 1 calc R U . . .
C21 C 0.78910(15) 0.30956(12) 0.31114(11) 0.0214(5) Uani 1 1 d . . . . .
C22 C 0.73455(15) 0.27034(12) 0.27909(10) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.66748(14) 0.25804(12) 0.31462(10) 0.0186(5) Uani 1 1 d . . . . .
C24 C 0.62148(15) 0.20771(12) 0.30773(11) 0.0221(5) Uani 1 1 d . . . . .
H24 H 0.632602 0.178711 0.280464 0.027 Uiso 1 1 calc R U . . .
C25 C 0.55991(15) 0.19997(12) 0.34039(11) 0.0227(5) Uani 1 1 d . . . . .
C26 C 0.54358(15) 0.24154(12) 0.38133(11) 0.0213(5) Uani 1 1 d . . . . .
H26 H 0.501487 0.235290 0.403532 0.026 Uiso 1 1 calc R U . . .
C27 C 0.58807(14) 0.29254(11) 0.39047(10) 0.0177(5) Uani 1 1 d . . . . .
C28 C 0.64813(14) 0.29860(11) 0.35446(10) 0.0177(5) Uani 1 1 d . . . . .
C29 C 1.0116(3) 0.3927(3) 0.2755(3) 0.0725(15) Uani 1 1 d . . . . .
H29A H 0.991705 0.378553 0.240737 0.109 Uiso 1 1 calc R U . . .
H29B H 1.065234 0.396163 0.272819 0.109 Uiso 1 1 calc R U . . .
H29C H 0.990576 0.432194 0.284336 0.109 Uiso 1 1 calc R U . . .
C30 C 0.99297(18) 0.3500(2) 0.31809(16) 0.0440(9) Uani 1 1 d . . . . .
H30A H 1.020056 0.360841 0.351653 0.053 Uiso 1 1 calc R U . . .
H30B H 1.009308 0.309226 0.306856 0.053 Uiso 1 1 calc R U . . .
C31 C 0.77096(16) 0.21070(14) 0.26164(13) 0.0285(6) Uani 1 1 d . . . . .
H31A H 0.812402 0.219298 0.237336 0.043 Uiso 1 1 calc R U . . .
H31B H 0.734890 0.185596 0.242520 0.043 Uiso 1 1 calc R U . . .
H31C H 0.788761 0.189254 0.293939 0.043 Uiso 1 1 calc R U . . .
C32 C 0.71027(18) 0.30523(14) 0.22793(12) 0.0294(6) Uani 1 1 d . . . . .
H32A H 0.688215 0.343747 0.238759 0.044 Uiso 1 1 calc R U . . .
H32B H 0.674030 0.281319 0.207766 0.044 Uiso 1 1 calc R U . . .
H32C H 0.753097 0.312840 0.204703 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5333(2) 0.09511(14) 0.37308(14) 0.0373(7) Uani 1 1 d . . . . .
H33A H 0.502340 0.059618 0.366743 0.056 Uiso 1 1 calc R U . . .
H33B H 0.526188 0.109460 0.410448 0.056 Uiso 1 1 calc R U . . .
H33C H 0.585047 0.084271 0.367673 0.056 Uiso 1 1 calc R U . . .
C34 C 0.51225(17) 0.14449(13) 0.33350(13) 0.0283(6) Uani 1 1 d . . . . .
H34A H 0.460107 0.155613 0.339311 0.034 Uiso 1 1 calc R U . . .
H34B H 0.517248 0.129213 0.295807 0.034 Uiso 1 1 calc R U . . .
C35 C 0.51854(14) 0.32604(11) 0.46482(10) 0.0186(5) Uani 1 1 d D U . . .
C36 C 0.52649(14) 0.29513(11) 0.51470(11) 0.0209(5) Uani 1 1 d D U . . .
C37 C 0.46559(15) 0.28886(12) 0.54953(11) 0.0219(5) Uani 1 1 d D U . . .
H37 H 0.471777 0.268083 0.583043 0.026 Uiso 1 1 calc R U . . .
C38 C 0.39648(15) 0.31201(12) 0.53667(11) 0.0206(5) Uani 1 1 d . . . . .
C39 C 0.38922(15) 0.34168(12) 0.48665(11) 0.0214(5) Uani 1 1 d . . . . .
H39 H 0.342717 0.358008 0.476978 0.026 Uiso 1 1 calc R U . . .
C40 C 0.44813(14) 0.34812(12) 0.45037(10) 0.0203(5) Uani 1 1 d . . . . .
C41 C 0.6002(3) 0.2678(2) 0.5303(2) 0.0272(19) Uani 0.767(17) 1 d D U P A 1
H41 H 0.637206 0.281701 0.502871 0.033 Uiso 0.767(17) 1 calc R U P A 1
C42 C 0.5975(4) 0.1988(2) 0.5276(4) 0.0438(17) Uani 0.767(17) 1 d D U P A 1
H42A H 0.559780 0.183820 0.552754 0.066 Uiso 0.767(17) 1 calc R U P A 1
H42B H 0.645466 0.182219 0.537959 0.066 Uiso 0.767(17) 1 calc R U P A 1
H42C H 0.585413 0.186065 0.490454 0.066 Uiso 0.767(17) 1 calc R U P A 1
C43 C 0.6266(3) 0.2890(3) 0.5866(3) 0.048(2) Uani 0.767(17) 1 d D U P A 1
H43A H 0.628551 0.333154 0.587315 0.073 Uiso 0.767(17) 1 calc R U P A 1
H43B H 0.675765 0.272644 0.593721 0.073 Uiso 0.767(17) 1 calc R U P A 1
H43C H 0.592407 0.274649 0.614540 0.073 Uiso 0.767(17) 1 calc R U P A 1
C44 C 0.32954(15) 0.30177(13) 0.57250(11) 0.0245(5) Uani 1 1 d . . . . .
H44 H 0.346750 0.284442 0.607872 0.029 Uiso 1 1 calc R U . . .
C45 C 0.27674(19) 0.25653(15) 0.54631(15) 0.0370(7) Uani 1 1 d . . . . .
H45A H 0.262455 0.270996 0.510115 0.055 Uiso 1 1 calc R U . . .
H45B H 0.232816 0.252334 0.569110 0.055 Uiso 1 1 calc R U . . .
H45C H 0.301143 0.217293 0.542914 0.055 Uiso 1 1 calc R U . . .
C46 C 0.2873(2) 0.35957(15) 0.58470(15) 0.0375(7) Uani 1 1 d . . . . .
H46A H 0.320494 0.389075 0.601417 0.056 Uiso 1 1 calc R U . . .
H46B H 0.246822 0.350687 0.609786 0.056 Uiso 1 1 calc R U . . .
H46C H 0.267456 0.376126 0.550751 0.056 Uiso 1 1 calc R U . . .
C47 C 0.43405(16) 0.37776(14) 0.39581(11) 0.0267(6) Uani 1 1 d . . . . .
H47 H 0.480936 0.376848 0.374546 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3757(2) 0.34310(17) 0.36346(13) 0.0385(8) Uani 1 1 d . . . . .
H48A H 0.328853 0.344308 0.383091 0.058 Uiso 1 1 calc R U . . .
H48B H 0.391398 0.301085 0.359021 0.058 Uiso 1 1 calc R U . . .
H48C H 0.369677 0.361737 0.327552 0.058 Uiso 1 1 calc R U . . .
C49 C 0.4111(2) 0.44376(16) 0.40268(15) 0.0385(7) Uani 1 1 d . . . . .
H49A H 0.405088 0.462357 0.366754 0.058 Uiso 1 1 calc R U . . .
H49B H 0.449110 0.465452 0.423106 0.058 Uiso 1 1 calc R U . . .
H49C H 0.364456 0.445724 0.422569 0.058 Uiso 1 1 calc R U . . .
C50 C 0.48487(15) 0.56837(11) 0.33837(11) 0.0203(5) Uani 1 1 d . . . . .
C51 C 0.51379(15) 0.53362(12) 0.29557(11) 0.0221(5) Uani 1 1 d . . . . .
C52 C 0.46680(17) 0.50958(13) 0.25657(11) 0.0263(6) Uani 1 1 d D U . . .
H52 H 0.486867 0.484791 0.228730 0.032 Uiso 1 1 calc R U . . .
C53 C 0.39178(18) 0.52043(13) 0.25681(12) 0.0285(6) Uani 1 1 d D U . . .
C54 C 0.36431(16) 0.55733(13) 0.29797(12) 0.0267(6) Uani 1 1 d D U . . .
H54 H 0.313317 0.566641 0.298164 0.032 Uiso 1 1 calc R U . . .
C55 C 0.40910(16) 0.58122(12) 0.33909(11) 0.0224(5) Uani 1 1 d . . . . .
C56 C 0.59576(16) 0.52047(13) 0.29170(12) 0.0257(6) Uani 1 1 d . . . . .
H56 H 0.621009 0.546869 0.318911 0.031 Uiso 1 1 calc R U . . .
C57 C 0.6120(2) 0.45651(19) 0.3070(2) 0.0589(12) Uani 1 1 d . . . . .
H57A H 0.589365 0.447471 0.342305 0.088 Uiso 1 1 calc R U . . .
H57B H 0.665331 0.450809 0.309546 0.088 Uiso 1 1 calc R U . . .
H57C H 0.591928 0.429361 0.279258 0.088 Uiso 1 1 calc R U . . .
C58 C 0.6279(2) 0.5350(3) 0.23672(19) 0.0647(15) Uani 1 1 d . . . . .
H58A H 0.603856 0.510297 0.208840 0.097 Uiso 1 1 calc R U . . .
H58B H 0.680787 0.526346 0.236974 0.097 Uiso 1 1 calc R U . . .
H58C H 0.620099 0.577794 0.228579 0.097 Uiso 1 1 calc R U . . .
C59 C 0.3476(5) 0.4960(3) 0.2087(3) 0.0299(19) Uani 0.568(12) 1 d D U P B 1
H59 H 0.379736 0.496554 0.175694 0.036 Uiso 0.568(12) 1 calc R U P B 1
C60 C 0.3298(5) 0.4296(3) 0.2228(3) 0.050(2) Uani 0.568(12) 1 d D U P B 1
H60A H 0.292345 0.428338 0.251480 0.074 Uiso 0.568(12) 1 calc R U P B 1
H60B H 0.374559 0.409453 0.235669 0.074 Uiso 0.568(12) 1 calc R U P B 1
H60C H 0.311373 0.408949 0.190317 0.074 Uiso 0.568(12) 1 calc R U P B 1
C61 C 0.2793(10) 0.5339(10) 0.1969(9) 0.048(5) Uani 0.568(12) 1 d D U P B 1
H61A H 0.255647 0.519167 0.163570 0.073 Uiso 0.568(12) 1 calc R U P B 1
H61B H 0.293654 0.576167 0.191979 0.073 Uiso 0.568(12) 1 calc R U P B 1
H61C H 0.244892 0.530655 0.227404 0.073 Uiso 0.568(12) 1 calc R U P B 1
C62 C 0.37487(16) 0.61910(13) 0.38436(12) 0.0259(6) Uani 1 1 d . . . . .
H62 H 0.400338 0.607803 0.418973 0.031 Uiso 1 1 calc R U . . .
C63 C 0.29276(19) 0.60679(18) 0.39272(14) 0.0381(7) Uani 1 1 d . . . . .
H63A H 0.265100 0.622035 0.361365 0.057 Uiso 1 1 calc R U . . .
H63B H 0.275939 0.627187 0.425860 0.057 Uiso 1 1 calc R U . . .
H63C H 0.284697 0.563254 0.396299 0.057 Uiso 1 1 calc R U . . .
C64 C 0.3866(2) 0.68681(15) 0.37620(16) 0.0389(7) Uani 1 1 d . . . . .
H64A H 0.439374 0.695734 0.376604 0.058 Uiso 1 1 calc R U . . .
H64B H 0.362265 0.709007 0.405636 0.058 Uiso 1 1 calc R U . . .
H64C H 0.365653 0.699079 0.341145 0.058 Uiso 1 1 calc R U . . .
C65 C 0.61124(15) 0.67048(12) 0.40971(11) 0.0209(5) Uani 1 1 d . . . . .
C66 C 0.56662(15) 0.64369(12) 0.36960(11) 0.0212(5) Uani 1 1 d . . . . .
C67 C 0.56081(17) 0.67750(13) 0.32090(11) 0.0249(5) Uani 1 1 d . . . . .
H67 H 0.535132 0.660649 0.290851 0.030 Uiso 1 1 calc R U . . .
C68 C 0.59145(17) 0.73446(13) 0.31575(12) 0.0269(6) Uani 1 1 d . . . . .
C69 C 0.63030(17) 0.76024(13) 0.35890(12) 0.0264(6) Uani 1 1 d . . . . .
H69 H 0.649703 0.799851 0.355468 0.032 Uiso 1 1 calc R U . . .
C70 C 0.64069(15) 0.72793(13) 0.40708(12) 0.0234(5) Uani 1 1 d . . . . .
C71 C 0.68055(16) 0.75230(12) 0.45750(12) 0.0248(5) Uani 1 1 d . . . . .
C72 C 0.63951(14) 0.72842(12) 0.50744(11) 0.0217(5) Uani 1 1 d . . . . .
C73 C 0.62785(17) 0.76067(12) 0.55567(12) 0.0252(6) Uani 1 1 d . . . . .
H73 H 0.645955 0.800707 0.558958 0.030 Uiso 1 1 calc R U . . .
C74 C 0.59005(17) 0.73459(12) 0.59869(12) 0.0247(5) Uani 1 1 d . . . . .
C75 C 0.56393(16) 0.67543(12) 0.59496(11) 0.0221(5) Uani 1 1 d . . . . .
H75 H 0.538500 0.658218 0.624967 0.027 Uiso 1 1 calc R U . . .
C76 C 0.57471(14) 0.64074(11) 0.54726(11) 0.0199(5) Uani 1 1 d . . . . .
C77 C 0.61285(15) 0.66993(12) 0.50553(11) 0.0200(5) Uani 1 1 d . . . . .
C78 C 0.5079(2) 0.80800(19) 0.26726(17) 0.0446(8) Uani 1 1 d . . . . .
H78A H 0.501544 0.830288 0.233132 0.067 Uiso 1 1 calc R U . . .
H78B H 0.511239 0.836522 0.297649 0.067 Uiso 1 1 calc R U . . .
H78C H 0.465773 0.781152 0.272850 0.067 Uiso 1 1 calc R U . . .
C79 C 0.5783(2) 0.77067(14) 0.26440(13) 0.0326(7) Uani 1 1 d . . . . .
H79A H 0.575295 0.742811 0.232979 0.039 Uiso 1 1 calc R U . . .
H79B H 0.620627 0.797959 0.258309 0.039 Uiso 1 1 calc R U . . .
C80 C 0.68301(18) 0.82128(13) 0.45690(14) 0.0296(6) Uani 1 1 d . . . . .
H80A H 0.708401 0.835063 0.423983 0.044 Uiso 1 1 calc R U . . .
H80B H 0.709447 0.835728 0.489134 0.044 Uiso 1 1 calc R U . . .
H80C H 0.632745 0.837227 0.457214 0.044 Uiso 1 1 calc R U . . .
C81 C 0.76017(16) 0.72810(14) 0.45907(14) 0.0306(6) Uani 1 1 d . . . . .
H81A H 0.759383 0.683899 0.458929 0.046 Uiso 1 1 calc R U . . .
H81B H 0.784613 0.742420 0.492197 0.046 Uiso 1 1 calc R U . . .
H81C H 0.787049 0.742638 0.427064 0.046 Uiso 1 1 calc R U . . .
C82 C 0.5098(3) 0.8152(2) 0.63965(17) 0.0585(12) Uani 1 1 d . . . . .
H82A H 0.522219 0.842762 0.609834 0.088 Uiso 1 1 calc R U . . .
H82B H 0.501107 0.838458 0.672971 0.088 Uiso 1 1 calc R U . . .
H82C H 0.465329 0.792534 0.630240 0.088 Uiso 1 1 calc R U . . .
C83 C 0.5728(2) 0.77176(14) 0.64878(12) 0.0313(6) Uani 1 1 d . . . . .
H83A H 0.560169 0.744339 0.679197 0.038 Uiso 1 1 calc R U . . .
H83B H 0.617142 0.794815 0.659444 0.038 Uiso 1 1 calc R U . . .
C84 C 0.51749(14) 0.55177(11) 0.58168(10) 0.0186(5) Uani 1 1 d . . . . .
C85 C 0.55861(15) 0.53060(11) 0.62699(10) 0.0195(5) Uani 1 1 d . . . . .
C86 C 0.52654(15) 0.49089(12) 0.66418(10) 0.0207(5) Uani 1 1 d . . . . .
H86 H 0.555417 0.476340 0.693616 0.025 Uiso 1 1 calc R U . . .
C87 C 0.45394(15) 0.47181(12) 0.65975(11) 0.0228(5) Uani 1 1 d . . . . .
C88 C 0.41236(15) 0.49614(12) 0.61743(11) 0.0217(5) Uani 1 1 d . . . . .
H88 H 0.361950 0.485340 0.614611 0.026 Uiso 1 1 calc R U . . .
C89 C 0.44190(14) 0.53581(12) 0.57895(10) 0.0196(5) Uani 1 1 d . . . . .
C90 C 0.63976(15) 0.54547(13) 0.63478(11) 0.0229(5) Uani 1 1 d . . . . .
H90 H 0.653789 0.576117 0.606772 0.027 Uiso 1 1 calc R U . . .
C91 C 0.65648(18) 0.57208(16) 0.69096(13) 0.0333(7) Uani 1 1 d . . . . .
H91A H 0.643411 0.542716 0.719180 0.050 Uiso 1 1 calc R U . . .
H91B H 0.627707 0.609013 0.696161 0.050 Uiso 1 1 calc R U . . .
H91C H 0.709009 0.581533 0.693501 0.050 Uiso 1 1 calc R U . . .
C92 C 0.68721(16) 0.48910(14) 0.62552(13) 0.0292(6) Uani 1 1 d . . . . .
H92A H 0.677467 0.459652 0.654392 0.044 Uiso 1 1 calc R U . . .
H92B H 0.739312 0.500384 0.626153 0.044 Uiso 1 1 calc R U . . .
H92C H 0.675139 0.471299 0.590110 0.044 Uiso 1 1 calc R U . . .
C93 C 0.42169(16) 0.42597(14) 0.69898(12) 0.0264(6) Uani 1 1 d . . . . .
H93 H 0.370146 0.417481 0.687028 0.032 Uiso 1 1 calc R U . . .
C94 C 0.4182(2) 0.44969(18) 0.75706(13) 0.0397(8) Uani 1 1 d . . . . .
H94A H 0.390883 0.421157 0.779846 0.060 Uiso 1 1 calc R U . . .
H94B H 0.393350 0.488899 0.757395 0.060 Uiso 1 1 calc R U . . .
H94C H 0.468238 0.454274 0.771353 0.060 Uiso 1 1 calc R U . . .
C95 C 0.4642(2) 0.36632(15) 0.69707(15) 0.0385(7) Uani 1 1 d . . . . .
H95A H 0.514783 0.373007 0.709513 0.058 Uiso 1 1 calc R U . . .
H95B H 0.464901 0.351034 0.659629 0.058 Uiso 1 1 calc R U . . .
H95C H 0.440216 0.336773 0.720833 0.058 Uiso 1 1 calc R U . . .
C96 C 0.39371(15) 0.56111(12) 0.53365(11) 0.0234(5) Uani 1 1 d . . . . .
H96 H 0.420371 0.554205 0.498594 0.028 Uiso 1 1 calc R U . . .
C97 C 0.38388(17) 0.62936(14) 0.53984(14) 0.0309(6) Uani 1 1 d . . . . .
H97A H 0.356487 0.645103 0.508558 0.046 Uiso 1 1 calc R U . . .
H97B H 0.432248 0.648767 0.541548 0.046 Uiso 1 1 calc R U . . .
H97C H 0.356619 0.637895 0.573391 0.046 Uiso 1 1 calc R U . . .
C98 C 0.31876(18) 0.53072(17) 0.52845(14) 0.0362(7) Uani 1 1 d . . . . .
H98A H 0.289894 0.538325 0.561445 0.054 Uiso 1 1 calc R U . . .
H98B H 0.325486 0.487170 0.523769 0.054 Uiso 1 1 calc R U . . .
H98C H 0.292749 0.547157 0.496811 0.054 Uiso 1 1 calc R U . . .
C99 C 0.3345(5) 0.4851(4) 0.2239(4) 0.029(2) Uani 0.432(12) 1 d D U P B 2
H99 H 0.304792 0.459807 0.249387 0.035 Uiso 0.432(12) 1 calc R U P B 2
C100 C 0.2832(11) 0.5278(11) 0.1935(11) 0.033(4) Uani 0.432(12) 1 d D U P B 2
H10A H 0.311985 0.553760 0.169328 0.049 Uiso 0.432(12) 1 calc R U P B 2
H10B H 0.256384 0.552751 0.219827 0.049 Uiso 0.432(12) 1 calc R U P B 2
H10C H 0.248041 0.504244 0.171965 0.049 Uiso 0.432(12) 1 calc R U P B 2
C101 C 0.3667(4) 0.4452(4) 0.1809(3) 0.037(2) Uani 0.432(12) 1 d D U P B 2
H10D H 0.326996 0.427186 0.159412 0.055 Uiso 0.432(12) 1 calc R U P B 2
H10E H 0.395676 0.413229 0.198158 0.055 Uiso 0.432(12) 1 calc R U P B 2
H10F H 0.398516 0.469172 0.157027 0.055 Uiso 0.432(12) 1 calc R U P B 2
C102 C 0.6003(6) 0.2694(7) 0.5302(7) 0.033(7) Uani 0.233(17) 1 d D U P A 2
H102 H 0.627502 0.262280 0.495365 0.040 Uiso 0.233(17) 1 calc R U P A 2
C103 C 0.5949(10) 0.2083(10) 0.5587(13) 0.046(6) Uani 0.233(17) 1 d D U P A 2
H10J H 0.641504 0.186563 0.554500 0.069 Uiso 0.233(17) 1 calc R U P A 2
H10K H 0.555072 0.184699 0.542348 0.069 Uiso 0.233(17) 1 calc R U P A 2
H10L H 0.584787 0.214536 0.597451 0.069 Uiso 0.233(17) 1 calc R U P A 2
C104 C 0.6453(9) 0.3152(9) 0.5626(8) 0.038(5) Uani 0.233(17) 1 d D U P A 2
H10G H 0.651072 0.352215 0.541183 0.058 Uiso 0.233(17) 1 calc R U P A 2
H10H H 0.693901 0.298286 0.570694 0.058 Uiso 0.233(17) 1 calc R U P A 2
H10I H 0.619876 0.324559 0.596762 0.058 Uiso 0.233(17) 1 calc R U P A 2
C105 C 0.8374(10) 0.8622(6) 0.3093(4) 0.099(5) Uani 0.5 1 d D U P C -1
H10V H 0.808397 0.870990 0.276559 0.148 Uiso 0.5 1 calc R U P C -1
H10W H 0.878103 0.891064 0.311969 0.148 Uiso 0.5 1 calc R U P C -1
H10X H 0.805986 0.865766 0.341522 0.148 Uiso 0.5 1 calc R U P C -1
C106 C 0.8669(7) 0.8007(5) 0.3058(4) 0.071(3) Uani 0.5 1 d D U P C -1
H10T H 0.867501 0.780400 0.341736 0.086 Uiso 0.5 1 calc R U P C -1
H10U H 0.916888 0.799893 0.289811 0.086 Uiso 0.5 1 calc R U P C -1
C107 C 0.8097(5) 0.7733(6) 0.2676(4) 0.077(3) Uani 0.5 1 d D U P C -1
H10R H 0.760476 0.777307 0.284436 0.093 Uiso 0.5 1 calc R U P C -1
H10S H 0.809359 0.796435 0.233139 0.093 Uiso 0.5 1 calc R U P C -1
C108 C 0.8232(9) 0.7096(7) 0.2553(8) 0.122(6) Uani 0.5 1 d D U P C -1
H10P H 0.830091 0.688481 0.290436 0.146 Uiso 0.5 1 calc R U P C -1
H10Q H 0.870564 0.707256 0.235584 0.146 Uiso 0.5 1 calc R U P C -1
C109 C 0.7686(8) 0.6747(6) 0.2235(3) 0.089(5) Uani 0.5 1 d D U P C -1
H10M H 0.751284 0.699058 0.192790 0.134 Uiso 0.5 1 calc R U P C -1
H10N H 0.726908 0.664186 0.246913 0.134 Uiso 0.5 1 calc R U P C -1
H10O H 0.791613 0.637711 0.209769 0.134 Uiso 0.5 1 calc R U P C -1
C110 C 0.6888(4) 0.0613(4) 0.6449(3) 0.0481(18) Uani 0.5 1 d D U P D -1
H11M H 0.690492 0.101335 0.628067 0.072 Uiso 0.5 1 calc R U P D -1
H11N H 0.737530 0.042580 0.642919 0.072 Uiso 0.5 1 calc R U P D -1
H11O H 0.673894 0.065110 0.683073 0.072 Uiso 0.5 1 calc R U P D -1
C111 C 0.6333(6) 0.0220(6) 0.6146(4) 0.078(3) Uani 0.5 1 d D U P D -1
H11K H 0.638448 -0.020158 0.627385 0.093 Uiso 0.5 1 calc R U P D -1
H11L H 0.583041 0.035694 0.624018 0.093 Uiso 0.5 1 calc R U P D -1
C112 C 0.6416(4) 0.0232(4) 0.5560(3) 0.0483(17) Uani 0.5 1 d D U P D -1
H11I H 0.693832 0.016231 0.546630 0.058 Uiso 0.5 1 calc R U P D -1
H11J H 0.627678 0.063609 0.542292 0.058 Uiso 0.5 1 calc R U P D -1
C113 C 0.5948(8) -0.0238(6) 0.5281(5) 0.092(4) Uani 0.5 1 d D U P D -1
H11G H 0.610884 -0.064731 0.539172 0.110 Uiso 0.5 1 calc R U P D -1
H11H H 0.542659 -0.018748 0.538656 0.110 Uiso 0.5 1 calc R U P D -1
C114 C 0.6030(5) -0.0166(4) 0.4692(4) 0.066(3) Uani 0.5 1 d D U P D -1
H11D H 0.589900 -0.054381 0.450955 0.099 Uiso 0.5 1 calc R U P D -1
H11E H 0.654047 -0.006139 0.460661 0.099 Uiso 0.5 1 calc R U P D -1
H11F H 0.570362 0.015737 0.456548 0.099 Uiso 0.5 1 calc R U P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 2.678(2) . ?
K1 C35 2.920(2) . ?
K1 C84 2.954(3) . ?
K1 C36 2.984(3) . ?
K1 C89 3.027(3) . ?
K1 C85 3.171(3) . ?
K1 C40 3.181(3) . ?
K1 C88 3.204(3) . ?
K1 C37 3.258(3) . ?
K1 C104 3.304(18) . ?
K1 C86 3.334(3) . ?
K1 C87 3.354(3) . ?
K2 O3 2.6765(19) . ?
K2 O2 2.9004(19) . ?
K2 C1 3.039(3) . ?
K2 C6 3.051(3) . ?
K2 C5 3.075(3) . ?
K2 Mg2 3.0899(10) . ?
K2 C4 3.120(3) . ?
K2 C92 3.124(3) . ?
K2 N4 3.130(2) . ?
K2 C2 3.159(3) . ?
K2 C3 3.161(3) . ?
K2 C77 3.261(3) . ?
Mg1 O3 1.910(2) . ?
Mg1 N2 2.128(2) . ?
Mg1 N1 2.129(2) . ?
Mg1 O1 2.1452(19) . ?
Mg1 Mg2 3.6250(12) . ?
Mg2 O3 1.899(2) . ?
Mg2 N3 2.072(2) . ?
Mg2 O2 2.1449(19) . ?
Mg2 N4 2.164(2) . ?
O1 C16 1.384(3) . ?
O1 C28 1.392(3) . ?
O2 C77 1.410(3) . ?
O2 C65 1.410(3) . ?
N1 C17 1.373(4) . ?
N1 C1 1.422(3) . ?
N2 C27 1.378(3) . ?
N2 C35 1.423(3) . ?
N3 C66 1.377(4) . ?
N3 C50 1.433(3) . ?
N4 C76 1.378(3) . ?
N4 C84 1.414(3) . ?
C1 C6 1.406(5) . ?
C1 C2 1.416(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.528(5) . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C4 C10 1.530(4) . ?
C5 C6 1.405(4) . ?
C5 H5 0.9500 . ?
C6 C13 1.524(5) . ?
C7 C9 1.522(6) . ?
C7 C8 1.530(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 1.525(6) . ?
C10 C11 1.528(5) . ?
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 C15 1.519(6) . ?
C13 C14 1.538(4) . ?
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 1.379(4) . ?
C16 C17 1.413(4) . ?
C17 C18 1.405(4) . ?
C18 C19 1.401(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 C30 1.522(4) . ?
C20 C21 1.405(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.536(4) . ?
C22 C23 1.524(4) . ?
C22 C31 1.539(4) . ?
C22 C32 1.540(4) . ?
C23 C28 1.375(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(4) . ?
C25 C34 1.514(4) . ?
C26 C27 1.408(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.412(4) . ?
C29 C30 1.450(7) . ?
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 1.513(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.411(4) . ?
C35 C40 1.416(4) . ?
C36 C37 1.406(4) . ?
C36 C102 1.507(8) . ?
C36 C41 1.520(5) . ?
C37 C38 1.394(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(4) . ?
C38 C44 1.519(4) . ?
C39 C40 1.401(4) . ?
C39 H39 0.9500 . ?
C40 C47 1.514(4) . ?
C41 C42 1.533(6) . ?
C41 C43 1.537(7) . ?
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 C46 1.524(4) . ?
C44 C45 1.530(4) . ?
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 1.531(5) . ?
C47 C48 1.532(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 C51 1.405(4) . ?
C50 C55 1.407(4) . ?
C51 C52 1.390(4) . ?
C51 C56 1.522(4) . ?
C52 C53 1.385(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(4) . ?
C53 C59 1.528(6) . ?
C53 C99 1.534(7) . ?
C54 C55 1.401(4) . ?
C54 H54 0.9500 . ?
C55 C62 1.526(4) . ?
C56 C57 1.496(5) . ?
C56 C58 1.506(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 1.526(10) . ?
C59 C60 1.547(8) . ?
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 1.529(4) . ?
C62 C63 1.532(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 1.383(4) . ?
C65 C66 1.408(4) . ?
C66 C67 1.415(4) . ?
C67 C68 1.386(4) . ?
C67 H67 0.9500 . ?
C68 C69 1.396(4) . ?
C68 C79 1.514(4) . ?
C69 C70 1.396(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.533(4) . ?
C71 C80 1.530(4) . ?
C71 C72 1.530(4) . ?
C71 C81 1.544(4) . ?
C72 C77 1.385(4) . ?
C72 C73 1.400(4) . ?
C73 C74 1.387(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.398(4) . ?
C74 C83 1.514(4) . ?
C75 C76 1.415(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.397(4) . ?
C78 C79 1.526(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 1.513(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.420(4) . ?
C84 C89 1.421(4) . ?
C85 C86 1.396(4) . ?
C85 C90 1.524(4) . ?
C86 C87 1.391(4) . ?
C86 H86 0.9500 . ?
C87 C88 1.394(4) . ?
C87 C93 1.518(4) . ?
C88 C89 1.398(4) . ?
C88 H88 0.9500 . ?
C89 C96 1.523(4) . ?
C90 C91 1.531(4) . ?
C90 C92 1.535(4) . ?
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 1.522(4) . ?
C93 C95 1.533(5) . ?
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 C98 1.526(4) . ?
C96 C97 1.531(4) . ?
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 C101 1.495(10) . ?
C99 C100 1.524(11) . ?
C99 H99 1.0000 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.526(12) . ?
C102 C104 1.530(13) . ?
C102 H102 1.0000 . ?
C103 H10J 0.9800 . ?
C103 H10K 0.9800 . ?
C103 H10L 0.9800 . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C105 C106 1.469(13) . ?
C105 H10V 0.9800 . ?
C105 H10W 0.9800 . ?
C105 H10X 0.9800 . ?
C106 C107 1.527(12) . ?
C106 H10T 0.9900 . ?
C106 H10U 0.9900 . ?
C107 C108 1.464(14) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C108 C109 1.481(13) . ?
C108 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?
C110 C111 1.526(11) . ?
C110 H11M 0.9800 . ?
C110 H11N 0.9800 . ?
C110 H11O 0.9800 . ?
C111 C112 1.448(11) . ?
C111 H11K 0.9900 . ?
C111 H11L 0.9900 . ?
C112 C113 1.509(11) . ?
C112 H11I 0.9900 . ?
C112 H11J 0.9900 . ?
C113 C114 1.464(13) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?

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
O3 K1 C35 84.43(6) . . ?
O3 K1 C84 82.68(6) . . ?
C35 K1 C84 158.19(8) . . ?
O3 K1 C36 105.21(7) . . ?
C35 K1 C36 27.62(7) . . ?
C84 K1 C36 172.08(8) . . ?
O3 K1 C89 99.79(6) . . ?
C35 K1 C89 140.96(7) . . ?
C84 K1 C89 27.45(7) . . ?
C36 K1 C89 147.60(8) . . ?
O3 K1 C85 93.14(6) . . ?
C35 K1 C85 172.81(7) . . ?
C84 K1 C85 26.52(7) . . ?
C36 K1 C85 149.07(7) . . ?
C89 K1 C85 46.11(7) . . ?
O3 K1 C40 89.91(6) . . ?
C35 K1 C40 26.39(7) . . ?
C84 K1 C40 136.00(7) . . ?
C36 K1 C40 46.29(7) . . ?
C89 K1 C40 114.59(7) . . ?
C85 K1 C40 160.69(7) . . ?
O3 K1 C88 125.43(6) . . ?
C35 K1 C88 134.85(7) . . ?
C84 K1 C88 46.43(7) . . ?
C36 K1 C88 126.42(7) . . ?
C89 K1 C88 25.73(7) . . ?
C85 K1 C88 51.64(7) . . ?
C40 K1 C88 111.99(7) . . ?
O3 K1 C37 129.60(6) . . ?
C35 K1 C37 46.04(7) . . ?
C84 K1 C37 146.94(7) . . ?
C36 K1 C37 25.55(7) . . ?
C89 K1 C37 123.53(7) . . ?
C85 K1 C37 134.67(7) . . ?
C40 K1 C37 51.24(7) . . ?
C88 K1 C37 100.89(7) . . ?
O3 K1 C104 93.1(4) . . ?
C35 K1 C104 64.5(3) . . ?
C84 K1 C104 133.6(3) . . ?
C36 K1 C104 46.5(3) . . ?
C89 K1 C104 152.1(3) . . ?
C85 K1 C104 109.0(3) . . ?
C40 K1 C104 89.9(3) . . ?
C88 K1 C104 133.8(4) . . ?
C37 K1 C104 61.1(3) . . ?
O3 K1 C86 117.14(6) . . ?
C35 K1 C86 155.36(7) . . ?
C84 K1 C86 45.16(7) . . ?
C36 K1 C86 128.12(7) . . ?
C89 K1 C86 51.60(7) . . ?
C85 K1 C86 24.62(7) . . ?
C40 K1 C86 150.06(7) . . ?
C88 K1 C86 42.55(7) . . ?
C37 K1 C86 110.13(7) . . ?
C104 K1 C86 100.5(3) . . ?
O3 K1 C87 135.24(6) . . ?
C35 K1 C87 139.83(7) . . ?
C84 K1 C87 53.37(7) . . ?
C36 K1 C87 118.72(7) . . ?
C89 K1 C87 44.78(7) . . ?
C85 K1 C87 43.87(7) . . ?
C40 K1 C87 126.21(7) . . ?
C88 K1 C87 24.41(7) . . ?
C37 K1 C87 95.14(7) . . ?
C104 K1 C87 110.3(4) . . ?
C86 K1 C87 24.00(6) . . ?
O3 K2 O2 78.09(5) . . ?
O3 K2 C1 80.61(7) . . ?
O2 K2 C1 123.71(7) . . ?
O3 K2 C6 94.18(7) . . ?
O2 K2 C6 105.04(8) . . ?
C1 K2 C6 26.70(9) . . ?
O3 K2 C5 120.60(7) . . ?
O2 K2 C5 106.24(8) . . ?
C1 K2 C5 46.94(8) . . ?
C6 K2 C5 26.52(7) . . ?
O3 K2 Mg2 37.59(4) . . ?
O2 K2 Mg2 41.81(4) . . ?
C1 K2 Mg2 109.57(6) . . ?
C6 K2 Mg2 109.74(6) . . ?
C5 K2 Mg2 128.61(7) . . ?
O3 K2 C4 135.57(7) . . ?
O2 K2 C4 125.50(8) . . ?
C1 K2 C4 54.98(7) . . ?
C6 K2 C4 46.68(8) . . ?
C5 K2 C4 25.98(9) . . ?
Mg2 K2 C4 154.56(7) . . ?
O3 K2 C92 91.84(7) . . ?
O2 K2 C92 127.15(7) . . ?
C1 K2 C92 104.88(8) . . ?
C6 K2 C92 127.54(9) . . ?
C5 K2 C92 122.77(9) . . ?
Mg2 K2 C92 106.30(6) . . ?
C4 K2 C92 97.80(9) . . ?
O3 K2 N4 65.10(6) . . ?
O2 K2 N4 51.43(5) . . ?
C1 K2 N4 145.71(7) . . ?
C6 K2 N4 149.91(7) . . ?
C5 K2 N4 157.01(8) . . ?
Mg2 K2 N4 40.71(4) . . ?
C4 K2 N4 159.26(7) . . ?
C92 K2 N4 77.08(7) . . ?
O3 K2 C2 93.52(7) . . ?
O2 K2 C2 149.71(7) . . ?
C1 K2 C2 26.32(8) . . ?
C6 K2 C2 45.98(9) . . ?
C5 K2 C2 53.19(9) . . ?
Mg2 K2 C2 129.23(6) . . ?
C4 K2 C2 46.00(8) . . ?
C92 K2 C2 81.67(8) . . ?
N4 K2 C2 148.96(7) . . ?
O3 K2 C3 118.91(7) . . ?
O2 K2 C3 150.54(8) . . ?
C1 K2 C3 46.09(8) . . ?
C6 K2 C3 53.10(9) . . ?
C5 K2 C3 44.93(9) . . ?
Mg2 K2 C3 154.62(6) . . ?
C4 K2 C3 25.71(9) . . ?
C92 K2 C3 78.79(9) . . ?
N4 K2 C3 155.68(8) . . ?
C2 K2 C3 25.61(7) . . ?
O3 K2 C77 94.55(6) . . ?
O2 K2 C77 25.61(6) . . ?
C1 K2 C77 147.21(8) . . ?
C6 K2 C77 123.61(8) . . ?
C5 K2 C77 114.24(8) . . ?
Mg2 K2 C77 57.25(5) . . ?
C4 K2 C77 122.78(8) . . ?
C92 K2 C77 107.69(8) . . ?
N4 K2 C77 43.59(6) . . ?
C2 K2 C77 167.41(8) . . ?
C3 K2 C77 146.03(8) . . ?
O3 Mg1 N2 109.74(9) . . ?
O3 Mg1 N1 111.05(9) . . ?
N2 Mg1 N1 134.99(10) . . ?
O3 Mg1 O1 160.90(9) . . ?
N2 Mg1 O1 74.11(8) . . ?
N1 Mg1 O1 73.66(8) . . ?
O3 Mg1 Mg2 17.81(6) . . ?
N2 Mg1 Mg2 111.60(7) . . ?
N1 Mg1 Mg2 113.10(7) . . ?
O1 Mg1 Mg2 143.09(6) . . ?
O3 Mg1 K1 45.95(6) . . ?
N2 Mg1 K1 70.00(6) . . ?
N1 Mg1 K1 132.27(7) . . ?
O1 Mg1 K1 143.91(6) . . ?
Mg2 Mg1 K1 58.77(2) . . ?
O3 Mg1 K2 40.10(6) . . ?
N2 Mg1 K2 141.57(7) . . ?
N1 Mg1 K2 71.56(7) . . ?
O1 Mg1 K2 143.14(6) . . ?
Mg2 Mg1 K2 48.814(19) . . ?
K1 Mg1 K2 71.89(2) . . ?
O3 Mg2 N3 126.90(9) . . ?
O3 Mg2 O2 120.77(8) . . ?
N3 Mg2 O2 78.65(8) . . ?
O3 Mg2 N4 101.37(9) . . ?
N3 Mg2 N4 131.71(9) . . ?
O2 Mg2 N4 75.06(8) . . ?
O3 Mg2 K2 59.31(6) . . ?
N3 Mg2 K2 130.04(7) . . ?
O2 Mg2 K2 64.36(5) . . ?
N4 Mg2 K2 70.65(6) . . ?
O3 Mg2 K1 47.68(6) . . ?
N3 Mg2 K1 142.79(7) . . ?
O2 Mg2 K1 138.25(6) . . ?
N4 Mg2 K1 70.51(6) . . ?
K2 Mg2 K1 82.22(2) . . ?
O3 Mg2 Mg1 17.92(6) . . ?
N3 Mg2 Mg1 108.97(7) . . ?
O2 Mg2 Mg1 122.02(6) . . ?
N4 Mg2 Mg1 119.29(7) . . ?
K2 Mg2 Mg1 69.19(2) . . ?
K1 Mg2 Mg1 60.64(2) . . ?
C16 O1 C28 116.5(2) . . ?
C16 O1 Mg1 119.14(15) . . ?
C28 O1 Mg1 118.79(15) . . ?
C77 O2 C65 113.18(19) . . ?
C77 O2 Mg2 116.42(15) . . ?
C65 O2 Mg2 112.92(15) . . ?
C77 O2 K2 91.62(13) . . ?
C65 O2 K2 144.55(15) . . ?
Mg2 O2 K2 73.83(6) . . ?
Mg2 O3 Mg1 144.26(11) . . ?
Mg2 O3 K2 83.10(7) . . ?
Mg1 O3 K2 112.53(8) . . ?
Mg2 O3 K1 100.70(8) . . ?
Mg1 O3 K1 103.21(8) . . ?
K2 O3 K1 109.99(7) . . ?
C17 N1 C1 116.1(2) . . ?
C17 N1 Mg1 117.82(18) . . ?
C1 N1 Mg1 125.46(17) . . ?
C27 N2 C35 113.5(2) . . ?
C27 N2 Mg1 117.23(17) . . ?
C35 N2 Mg1 129.17(17) . . ?
C66 N3 C50 114.5(2) . . ?
C66 N3 Mg2 114.13(17) . . ?
C50 N3 Mg2 131.22(17) . . ?
C76 N4 C84 117.3(2) . . ?
C76 N4 Mg2 115.21(17) . . ?
C84 N4 Mg2 127.38(17) . . ?
C76 N4 K2 87.47(14) . . ?
C84 N4 K2 115.79(15) . . ?
Mg2 N4 K2 68.65(6) . . ?
C6 C1 C2 118.7(3) . . ?
C6 C1 N1 121.1(3) . . ?
C2 C1 N1 120.1(3) . . ?
C6 C1 K2 77.10(16) . . ?
C2 C1 K2 81.57(16) . . ?
N1 C1 K2 109.14(16) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C7 120.5(3) . . ?
C1 C2 C7 120.1(3) . . ?
C3 C2 K2 77.28(17) . . ?
C1 C2 K2 72.11(15) . . ?
C7 C2 K2 125.6(2) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 K2 75.47(17) . . ?
C2 C3 K2 77.11(16) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
K2 C3 H3 119.5 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C10 123.2(3) . . ?
C3 C4 C10 119.4(3) . . ?
C5 C4 K2 75.25(16) . . ?
C3 C4 K2 78.82(17) . . ?
C10 C4 K2 114.03(19) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 K2 78.78(17) . . ?
C6 C5 K2 75.76(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K2 C5 H5 116.9 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 C13 118.8(3) . . ?
C1 C6 C13 121.1(3) . . ?
C5 C6 K2 77.72(16) . . ?
C1 C6 K2 76.20(16) . . ?
C13 C6 K2 115.18(19) . . ?
C9 C7 C2 115.9(3) . . ?
C9 C7 C8 108.9(3) . . ?
C2 C7 C8 108.5(3) . . ?
C9 C7 H7 107.7 . . ?
C2 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
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 . . ?
C12 C10 C11 109.6(3) . . ?
C12 C10 C4 114.7(3) . . ?
C11 C10 C4 110.2(3) . . ?
C12 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C4 C10 H10 107.4 . . ?
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 . . ?
C15 C13 C6 111.6(3) . . ?
C15 C13 C14 110.4(3) . . ?
C6 C13 C14 111.4(3) . . ?
C15 C13 H13 107.8 . . ?
C6 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
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 O1 122.0(2) . . ?
C21 C16 C17 125.4(2) . . ?
O1 C16 C17 112.5(2) . . ?
N1 C17 C18 128.2(3) . . ?
N1 C17 C16 116.7(2) . . ?
C18 C17 C16 115.0(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 C30 120.0(3) . . ?
C18 C19 C30 119.5(3) . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 117.1(2) . . ?
C16 C21 C22 119.3(2) . . ?
C20 C21 C22 123.6(2) . . ?
C23 C22 C21 108.9(2) . . ?
C23 C22 C31 110.5(2) . . ?
C21 C22 C31 110.6(2) . . ?
C23 C22 C32 109.1(2) . . ?
C21 C22 C32 108.6(2) . . ?
C31 C22 C32 109.1(2) . . ?
C28 C23 C24 116.9(2) . . ?
C28 C23 C22 119.7(2) . . ?
C24 C23 C22 123.3(2) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 C34 119.8(2) . . ?
C26 C25 C34 119.7(2) . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
N2 C27 C26 127.8(2) . . ?
N2 C27 C28 117.3(2) . . ?
C26 C27 C28 114.9(2) . . ?
C23 C28 O1 122.0(2) . . ?
C23 C28 C27 125.6(2) . . ?
O1 C28 C27 112.4(2) . . ?
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 . . ?
C29 C30 C19 113.2(4) . . ?
C29 C30 H30A 108.9 . . ?
C19 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C19 C30 H30B 108.9 . . ?
H30A C30 H30B 107.8 . . ?
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 111.8(3) . . ?
C33 C34 H34A 109.3 . . ?
C25 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C40 118.6(2) . . ?
C36 C35 N2 120.9(2) . . ?
C40 C35 N2 120.5(2) . . ?
C36 C35 K1 78.71(14) . . ?
C40 C35 K1 87.15(15) . . ?
N2 C35 K1 102.87(15) . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 C102 120.7(7) . . ?
C35 C36 C102 119.6(7) . . ?
C37 C36 C41 120.1(3) . . ?
C35 C36 C41 120.1(3) . . ?
C37 C36 K1 88.18(16) . . ?
C35 C36 K1 73.67(14) . . ?
C102 C36 K1 107.9(7) . . ?
C41 C36 K1 109.0(3) . . ?
C38 C37 C36 122.4(2) . . ?
C38 C37 K1 87.39(16) . . ?
C36 C37 K1 66.26(14) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
K1 C37 H37 117.7 . . ?
C37 C38 C39 117.2(2) . . ?
C37 C38 C44 122.4(2) . . ?
C39 C38 C44 120.2(2) . . ?
C37 C38 K1 69.06(15) . . ?
C39 C38 K1 75.68(15) . . ?
C44 C38 K1 129.64(17) . . ?
C38 C39 C40 122.3(2) . . ?
C38 C39 K1 80.95(15) . . ?
C40 C39 K1 68.36(15) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
K1 C39 H39 123.0 . . ?
C39 C40 C35 119.8(2) . . ?
C39 C40 C47 118.5(2) . . ?
C35 C40 C47 121.7(2) . . ?
C39 C40 K1 87.48(16) . . ?
C35 C40 K1 66.46(14) . . ?
C47 C40 K1 117.58(17) . . ?
C36 C41 C42 111.0(4) . . ?
C36 C41 C43 112.3(4) . . ?
C42 C41 C43 110.7(5) . . ?
C36 C41 H41 107.5 . . ?
C42 C41 H41 107.5 . . ?
C43 C41 H41 107.5 . . ?
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 . . ?
C38 C44 C46 113.1(2) . . ?
C38 C44 C45 110.9(2) . . ?
C46 C44 C45 108.5(3) . . ?
C38 C44 H44 108.1 . . ?
C46 C44 H44 108.1 . . ?
C45 C44 H44 108.1 . . ?
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(2) . . ?
C40 C47 C48 111.0(2) . . ?
C49 C47 C48 110.4(3) . . ?
C40 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
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 . . ?
C51 C50 C55 119.1(2) . . ?
C51 C50 N3 120.5(2) . . ?
C55 C50 N3 120.3(2) . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 C56 119.0(3) . . ?
C50 C51 C56 121.2(2) . . ?
C53 C52 C51 122.4(3) . . ?
C53 C52 H52 118.8 . . ?
C51 C52 H52 118.8 . . ?
C52 C53 C54 117.3(3) . . ?
C52 C53 C59 117.0(4) . . ?
C54 C53 C59 125.5(4) . . ?
C52 C53 C99 125.3(4) . . ?
C54 C53 C99 116.1(4) . . ?
C53 C54 C55 122.4(3) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C54 C55 C50 118.9(3) . . ?
C54 C55 C62 119.7(3) . . ?
C50 C55 C62 121.3(2) . . ?
C57 C56 C58 110.6(4) . . ?
C57 C56 C51 111.0(3) . . ?
C58 C56 C51 113.3(3) . . ?
C57 C56 H56 107.2 . . ?
C58 C56 H56 107.2 . . ?
C51 C56 H56 107.2 . . ?
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 112.4(10) . . ?
C61 C59 C60 113.4(11) . . ?
C53 C59 C60 105.8(5) . . ?
C61 C59 H59 108.3 . . ?
C53 C59 H59 108.3 . . ?
C60 C59 H59 108.3 . . ?
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 112.8(3) . . ?
C55 C62 C63 113.4(3) . . ?
C64 C62 C63 109.2(3) . . ?
C55 C62 H62 107.0 . . ?
C64 C62 H62 107.0 . . ?
C63 C62 H62 107.0 . . ?
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 125.4(2) . . ?
C70 C65 O2 119.7(2) . . ?
C66 C65 O2 114.8(2) . . ?
N3 C66 C65 119.2(2) . . ?
N3 C66 C67 126.5(2) . . ?
C65 C66 C67 114.3(2) . . ?
C68 C67 C66 122.0(3) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
C67 C68 C69 120.5(3) . . ?
C67 C68 C79 119.7(3) . . ?
C69 C68 C79 119.7(3) . . ?
C68 C69 C70 120.1(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 117.4(3) . . ?
C65 C70 C71 118.0(2) . . ?
C69 C70 C71 124.6(2) . . ?
C80 C71 C72 111.6(2) . . ?
C80 C71 C70 111.0(2) . . ?
C72 C71 C70 107.2(2) . . ?
C80 C71 C81 108.7(2) . . ?
C72 C71 C81 108.5(2) . . ?
C70 C71 C81 109.9(2) . . ?
C77 C72 C73 117.0(3) . . ?
C77 C72 C71 117.9(2) . . ?
C73 C72 C71 125.1(2) . . ?
C74 C73 C72 120.5(2) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 C83 119.7(3) . . ?
C75 C74 C83 119.6(3) . . ?
C74 C75 C76 121.1(3) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
N4 C76 C77 117.8(2) . . ?
N4 C76 C75 127.1(2) . . ?
C77 C76 C75 115.1(2) . . ?
N4 C76 K2 68.37(13) . . ?
C77 C76 K2 73.71(15) . . ?
C75 C76 K2 130.50(17) . . ?
C72 C77 C76 125.6(2) . . ?
C72 C77 O2 119.8(2) . . ?
C76 C77 O2 114.5(2) . . ?
C72 C77 K2 125.17(18) . . ?
C76 C77 K2 82.02(15) . . ?
O2 C77 K2 62.77(12) . . ?
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 . . ?
C68 C79 C78 112.4(3) . . ?
C68 C79 H79A 109.1 . . ?
C78 C79 H79A 109.1 . . ?
C68 C79 H79B 109.1 . . ?
C78 C79 H79B 109.1 . . ?
H79A C79 H79B 107.9 . . ?
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 112.5(3) . . ?
C82 C83 H83A 109.1 . . ?
C74 C83 H83A 109.1 . . ?
C82 C83 H83B 109.1 . . ?
C74 C83 H83B 109.1 . . ?
H83A C83 H83B 107.8 . . ?
N4 C84 C85 122.6(2) . . ?
N4 C84 C89 119.5(2) . . ?
C85 C84 C89 117.6(2) . . ?
N4 C84 K1 100.19(15) . . ?
C85 C84 K1 85.28(15) . . ?
C89 C84 K1 79.12(14) . . ?
C86 C85 C84 120.1(2) . . ?
C86 C85 C90 117.3(2) . . ?
C84 C85 C90 122.5(2) . . ?
C86 C85 K1 84.26(15) . . ?
C84 C85 K1 68.20(14) . . ?
C90 C85 K1 114.32(16) . . ?
C87 C86 C85 122.5(2) . . ?
C87 C86 K1 78.78(16) . . ?
C85 C86 K1 71.12(14) . . ?
C87 C86 H86 118.8 . . ?
C85 C86 H86 118.8 . . ?
K1 C86 H86 122.6 . . ?
C86 C87 C88 117.1(2) . . ?
C86 C87 C93 121.4(2) . . ?
C88 C87 C93 121.5(2) . . ?
C86 C87 K1 77.23(15) . . ?
C88 C87 K1 71.79(15) . . ?
C93 C87 K1 120.23(18) . . ?
C87 C88 C89 122.6(3) . . ?
C87 C88 K1 83.81(16) . . ?
C89 C88 K1 70.03(15) . . ?
C87 C88 H88 118.7 . . ?
C89 C88 H88 118.7 . . ?
K1 C88 H88 117.9 . . ?
C88 C89 C84 119.8(2) . . ?
C88 C89 C96 120.3(2) . . ?
C84 C89 C96 120.0(2) . . ?
C88 C89 K1 84.24(16) . . ?
C84 C89 K1 73.43(14) . . ?
C96 C89 K1 111.71(16) . . ?
C85 C90 C91 112.9(2) . . ?
C85 C90 C92 110.5(2) . . ?
C91 C90 C92 109.6(3) . . ?
C85 C90 K2 106.36(16) . . ?
C91 C90 K2 137.39(18) . . ?
C92 C90 K2 69.67(16) . . ?
C85 C90 H90 107.9 . . ?
C91 C90 H90 107.9 . . ?
C92 C90 H90 107.9 . . ?
K2 C90 H90 41.8 . . ?
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 82.89(16) . . ?
C90 C92 H92A 109.5 . . ?
K2 C92 H92A 162.7 . . ?
C90 C92 H92B 109.5 . . ?
K2 C92 H92B 76.1 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
K2 C92 H92C 53.8 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C87 C93 C94 112.3(3) . . ?
C87 C93 C95 111.3(2) . . ?
C94 C93 C95 110.3(3) . . ?
C87 C93 H93 107.6 . . ?
C94 C93 H93 107.6 . . ?
C95 C93 H93 107.6 . . ?
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 . . ?
C89 C96 C98 114.4(2) . . ?
C89 C96 C97 111.0(2) . . ?
C98 C96 C97 109.9(3) . . ?
C89 C96 H96 107.1 . . ?
C98 C96 H96 107.1 . . ?
C97 C96 H96 107.1 . . ?
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 . . ?
C101 C99 C100 105.2(13) . . ?
C101 C99 C53 114.1(7) . . ?
C100 C99 C53 110.9(12) . . ?
C101 C99 H99 108.8 . . ?
C100 C99 H99 108.8 . . ?
C53 C99 H99 108.8 . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C99 C101 H10D 109.5 . . ?
C99 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C99 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C36 C102 C103 113.3(11) . . ?
C36 C102 C104 110.9(11) . . ?
C103 C102 C104 112.6(16) . . ?
C36 C102 H102 106.5 . . ?
C103 C102 H102 106.5 . . ?
C104 C102 H102 106.5 . . ?
C102 C103 H10J 109.5 . . ?
C102 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
C102 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
C102 C104 K1 93.9(8) . . ?
C102 C104 H10G 109.5 . . ?
K1 C104 H10G 50.2 . . ?
C102 C104 H10H 109.5 . . ?
K1 C104 H10H 154.3 . . ?
H10G C104 H10H 109.5 . . ?
C102 C104 H10I 109.5 . . ?
K1 C104 H10I 70.8 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C106 C105 H10V 109.5 . . ?
C106 C105 H10W 109.5 . . ?
H10V C105 H10W 109.5 . . ?
C106 C105 H10X 109.5 . . ?
H10V C105 H10X 109.5 . . ?
H10W C105 H10X 109.5 . . ?
C105 C106 C107 98.9(11) . . ?
C105 C106 H10T 112.0 . . ?
C107 C106 H10T 112.0 . . ?
C105 C106 H10U 112.0 . . ?
C107 C106 H10U 112.0 . . ?
H10T C106 H10U 109.7 . . ?
C108 C107 C106 113.3(12) . . ?
C108 C107 H10R 108.9 . . ?
C106 C107 H10R 108.9 . . ?
C108 C107 H10S 108.9 . . ?
C106 C107 H10S 108.9 . . ?
H10R C107 H10S 107.7 . . ?
C107 C108 C109 120.1(15) . . ?
C107 C108 H10P 107.3 . . ?
C109 C108 H10P 107.3 . . ?
C107 C108 H10Q 107.3 . . ?
C109 C108 H10Q 107.3 . . ?
H10P C108 H10Q 106.9 . . ?
C108 C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C108 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?
C111 C110 H11M 109.5 . . ?
C111 C110 H11N 109.5 . . ?
H11M C110 H11N 109.5 . . ?
C111 C110 H11O 109.5 . . ?
H11M C110 H11O 109.5 . . ?
H11N C110 H11O 109.5 . . ?
C112 C111 C110 113.9(8) . . ?
C112 C111 H11K 108.8 . . ?
C110 C111 H11K 108.8 . . ?
C112 C111 H11L 108.8 . . ?
C110 C111 H11L 108.8 . . ?
H11K C111 H11L 107.7 . . ?
C111 C112 C113 112.3(9) . . ?
C111 C112 H11I 109.1 . . ?
C113 C112 H11I 109.1 . . ?
C111 C112 H11J 109.1 . . ?
C113 C112 H11J 109.1 . . ?
H11I C112 H11J 107.9 . . ?
C114 C113 C112 108.4(9) . . ?
C114 C113 H11G 110.0 . . ?
C112 C113 H11G 110.0 . . ?
C114 C113 H11H 110.0 . . ?
C112 C113 H11H 110.0 . . ?
H11G C113 H11H 108.4 . . ?
C113 C114 H11D 109.5 . . ?
C113 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C113 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?

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
N3 Mg2 O3 Mg1 -0.2(2) . . . . ?
O2 Mg2 O3 Mg1 -99.43(19) . . . . ?
N4 Mg2 O3 Mg1 -178.69(18) . . . . ?
K2 Mg2 O3 Mg1 -119.5(2) . . . . ?
K1 Mg2 O3 Mg1 131.4(2) . . . . ?
N3 Mg2 O3 K2 119.33(10) . . . . ?
O2 Mg2 O3 K2 20.09(9) . . . . ?
N4 Mg2 O3 K2 -59.17(8) . . . . ?
K1 Mg2 O3 K2 -109.12(7) . . . . ?
Mg1 Mg2 O3 K2 119.5(2) . . . . ?
N3 Mg2 O3 K1 -131.55(10) . . . . ?
O2 Mg2 O3 K1 129.21(8) . . . . ?
N4 Mg2 O3 K1 49.95(9) . . . . ?
K2 Mg2 O3 K1 109.12(7) . . . . ?
Mg1 Mg2 O3 K1 -131.4(2) . . . . ?
C17 N1 C1 C6 76.9(3) . . . . ?
Mg1 N1 C1 C6 -93.8(3) . . . . ?
C17 N1 C1 C2 -105.7(3) . . . . ?
Mg1 N1 C1 C2 83.7(3) . . . . ?
C17 N1 C1 K2 163.1(2) . . . . ?
Mg1 N1 C1 K2 -7.6(3) . . . . ?
C6 C1 C2 C3 6.7(4) . . . . ?
N1 C1 C2 C3 -170.8(3) . . . . ?
K2 C1 C2 C3 -63.5(3) . . . . ?
C6 C1 C2 C7 -168.4(3) . . . . ?
N1 C1 C2 C7 14.0(4) . . . . ?
K2 C1 C2 C7 121.3(3) . . . . ?
C6 C1 C2 K2 70.2(2) . . . . ?
N1 C1 C2 K2 -107.3(2) . . . . ?
C1 C2 C3 C4 -2.4(4) . . . . ?
C7 C2 C3 C4 172.7(3) . . . . ?
K2 C2 C3 C4 -63.2(3) . . . . ?
C1 C2 C3 K2 60.9(2) . . . . ?
C7 C2 C3 K2 -124.0(3) . . . . ?
C2 C3 C4 C5 -2.7(4) . . . . ?
K2 C3 C4 C5 -66.7(2) . . . . ?
C2 C3 C4 C10 175.4(3) . . . . ?
K2 C3 C4 C10 111.4(3) . . . . ?
C2 C3 C4 K2 64.0(3) . . . . ?
C3 C4 C5 C6 3.5(4) . . . . ?
C10 C4 C5 C6 -174.6(3) . . . . ?
K2 C4 C5 C6 -65.3(3) . . . . ?
C3 C4 C5 K2 68.8(2) . . . . ?
C10 C4 C5 K2 -109.3(3) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
K2 C5 C6 C1 -65.9(2) . . . . ?
C4 C5 C6 C13 179.0(3) . . . . ?
K2 C5 C6 C13 112.2(3) . . . . ?
C4 C5 C6 K2 66.8(3) . . . . ?
C2 C1 C6 C5 -6.0(4) . . . . ?
N1 C1 C6 C5 171.5(2) . . . . ?
K2 C1 C6 C5 66.7(2) . . . . ?
C2 C1 C6 C13 175.9(3) . . . . ?
N1 C1 C6 C13 -6.6(4) . . . . ?
K2 C1 C6 C13 -111.3(3) . . . . ?
C2 C1 C6 K2 -72.7(2) . . . . ?
N1 C1 C6 K2 104.8(2) . . . . ?
C3 C2 C7 C9 32.9(4) . . . . ?
C1 C2 C7 C9 -152.1(3) . . . . ?
K2 C2 C7 C9 -63.3(3) . . . . ?
C3 C2 C7 C8 -90.0(4) . . . . ?
C1 C2 C7 C8 85.0(3) . . . . ?
K2 C2 C7 C8 173.8(2) . . . . ?
C5 C4 C10 C12 -22.7(5) . . . . ?
C3 C4 C10 C12 159.2(3) . . . . ?
K2 C4 C10 C12 -110.3(3) . . . . ?
C5 C4 C10 C11 101.5(4) . . . . ?
C3 C4 C10 C11 -76.5(4) . . . . ?
K2 C4 C10 C11 13.9(4) . . . . ?
C5 C6 C13 C15 -63.6(4) . . . . ?
C1 C6 C13 C15 114.4(3) . . . . ?
K2 C6 C13 C15 25.8(3) . . . . ?
C5 C6 C13 C14 60.2(4) . . . . ?
C1 C6 C13 C14 -121.7(3) . . . . ?
K2 C6 C13 C14 149.7(2) . . . . ?
C28 O1 C16 C21 25.0(4) . . . . ?
Mg1 O1 C16 C21 178.4(2) . . . . ?
C28 O1 C16 C17 -153.0(2) . . . . ?
Mg1 O1 C16 C17 0.3(3) . . . . ?
C1 N1 C17 C18 7.3(5) . . . . ?
Mg1 N1 C17 C18 178.7(3) . . . . ?
C1 N1 C17 C16 -175.4(3) . . . . ?
Mg1 N1 C17 C16 -4.0(4) . . . . ?
C21 C16 C17 N1 -175.6(3) . . . . ?
O1 C16 C17 N1 2.3(4) . . . . ?
C21 C16 C17 C18 2.1(4) . . . . ?
O1 C16 C17 C18 -180.0(3) . . . . ?
N1 C17 C18 C19 175.0(3) . . . . ?
C16 C17 C18 C19 -2.4(5) . . . . ?
C17 C18 C19 C20 1.7(6) . . . . ?
C17 C18 C19 C30 179.0(3) . . . . ?
C18 C19 C20 C21 -0.4(5) . . . . ?
C30 C19 C20 C21 -177.7(3) . . . . ?
O1 C16 C21 C20 -178.7(3) . . . . ?
C17 C16 C21 C20 -0.9(4) . . . . ?
O1 C16 C21 C22 3.2(4) . . . . ?
C17 C16 C21 C22 -179.0(3) . . . . ?
C19 C20 C21 C16 0.0(5) . . . . ?
C19 C20 C21 C22 178.0(3) . . . . ?
C16 C21 C22 C23 -27.9(3) . . . . ?
C20 C21 C22 C23 154.1(3) . . . . ?
C16 C21 C22 C31 -149.5(3) . . . . ?
C20 C21 C22 C31 32.5(4) . . . . ?
C16 C21 C22 C32 90.8(3) . . . . ?
C20 C21 C22 C32 -87.1(3) . . . . ?
C21 C22 C23 C28 27.3(3) . . . . ?
C31 C22 C23 C28 148.9(3) . . . . ?
C32 C22 C23 C28 -91.2(3) . . . . ?
C21 C22 C23 C24 -155.2(3) . . . . ?
C31 C22 C23 C24 -33.6(4) . . . . ?
C32 C22 C23 C24 86.4(3) . . . . ?
C28 C23 C24 C25 -0.5(4) . . . . ?
C22 C23 C24 C25 -178.1(3) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C23 C24 C25 C34 -178.2(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C34 C25 C26 C27 177.6(3) . . . . ?
C35 N2 C27 C26 -0.2(4) . . . . ?
Mg1 N2 C27 C26 -176.5(2) . . . . ?
C35 N2 C27 C28 -179.5(2) . . . . ?
Mg1 N2 C27 C28 4.2(3) . . . . ?
C25 C26 C27 N2 -177.8(3) . . . . ?
C25 C26 C27 C28 1.6(4) . . . . ?
C24 C23 C28 O1 -179.6(2) . . . . ?
C22 C23 C28 O1 -1.9(4) . . . . ?
C24 C23 C28 C27 3.0(4) . . . . ?
C22 C23 C28 C27 -179.3(2) . . . . ?
C16 O1 C28 C23 -25.8(3) . . . . ?
Mg1 O1 C28 C23 -179.23(19) . . . . ?
C16 O1 C28 C27 151.9(2) . . . . ?
Mg1 O1 C28 C27 -1.6(3) . . . . ?
N2 C27 C28 C23 175.9(2) . . . . ?
C26 C27 C28 C23 -3.5(4) . . . . ?
N2 C27 C28 O1 -1.7(3) . . . . ?
C26 C27 C28 O1 178.9(2) . . . . ?
C20 C19 C30 C29 87.4(5) . . . . ?
C18 C19 C30 C29 -89.9(5) . . . . ?
C24 C25 C34 C33 95.1(3) . . . . ?
C26 C25 C34 C33 -81.8(3) . . . . ?
C27 N2 C35 C36 94.3(3) . . . . ?
Mg1 N2 C35 C36 -89.9(3) . . . . ?
C27 N2 C35 C40 -86.9(3) . . . . ?
Mg1 N2 C35 C40 88.8(3) . . . . ?
C27 N2 C35 K1 178.74(17) . . . . ?
Mg1 N2 C35 K1 -5.5(2) . . . . ?
C40 C35 C36 C37 -2.3(4) . . . . ?
N2 C35 C36 C37 176.5(2) . . . . ?
K1 C35 C36 C37 78.2(2) . . . . ?
C40 C35 C36 C102 177.9(8) . . . . ?
N2 C35 C36 C102 -3.3(9) . . . . ?
K1 C35 C36 C102 -101.6(8) . . . . ?
C40 C35 C36 C41 176.7(3) . . . . ?
N2 C35 C36 C41 -4.5(4) . . . . ?
K1 C35 C36 C41 -102.9(3) . . . . ?
C40 C35 C36 K1 -80.4(2) . . . . ?
N2 C35 C36 K1 98.3(2) . . . . ?
C35 C36 C37 C38 0.2(4) . . . . ?
C102 C36 C37 C38 -180.0(8) . . . . ?
C41 C36 C37 C38 -178.7(3) . . . . ?
K1 C36 C37 C38 70.2(3) . . . . ?
C35 C36 C37 K1 -70.0(2) . . . . ?
C102 C36 C37 K1 109.8(8) . . . . ?
C41 C36 C37 K1 111.0(3) . . . . ?
C36 C37 C38 C39 0.8(4) . . . . ?
K1 C37 C38 C39 60.4(2) . . . . ?
C36 C37 C38 C44 175.9(2) . . . . ?
K1 C37 C38 C44 -124.5(2) . . . . ?
C36 C37 C38 K1 -59.6(2) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C44 C38 C39 C40 -175.0(2) . . . . ?
K1 C38 C39 C40 57.2(2) . . . . ?
C37 C38 C39 K1 -56.9(2) . . . . ?
C44 C38 C39 K1 127.8(2) . . . . ?
C38 C39 C40 C35 -2.3(4) . . . . ?
K1 C39 C40 C35 60.9(2) . . . . ?
C38 C39 C40 C47 176.6(3) . . . . ?
K1 C39 C40 C47 -120.2(2) . . . . ?
C38 C39 C40 K1 -63.2(2) . . . . ?
C36 C35 C40 C39 3.2(4) . . . . ?
N2 C35 C40 C39 -175.5(2) . . . . ?
K1 C35 C40 C39 -72.3(2) . . . . ?
C36 C35 C40 C47 -175.6(2) . . . . ?
N2 C35 C40 C47 5.7(4) . . . . ?
K1 C35 C40 C47 108.9(2) . . . . ?
C36 C35 C40 K1 75.5(2) . . . . ?
N2 C35 C40 K1 -103.3(2) . . . . ?
C37 C36 C41 C42 69.8(6) . . . . ?
C35 C36 C41 C42 -109.1(5) . . . . ?
K1 C36 C41 C42 169.1(5) . . . . ?
C37 C36 C41 C43 -54.7(6) . . . . ?
C35 C36 C41 C43 126.3(5) . . . . ?
K1 C36 C41 C43 44.6(6) . . . . ?
C37 C38 C44 C46 131.0(3) . . . . ?
C39 C38 C44 C46 -54.0(4) . . . . ?
K1 C38 C44 C46 42.3(3) . . . . ?
C37 C38 C44 C45 -106.8(3) . . . . ?
C39 C38 C44 C45 68.2(3) . . . . ?
K1 C38 C44 C45 164.5(2) . . . . ?
C39 C40 C47 C49 64.3(3) . . . . ?
C35 C40 C47 C49 -116.9(3) . . . . ?
K1 C40 C47 C49 -38.8(3) . . . . ?
C39 C40 C47 C48 -59.0(3) . . . . ?
C35 C40 C47 C48 119.8(3) . . . . ?
K1 C40 C47 C48 -162.2(2) . . . . ?
C66 N3 C50 C51 85.5(3) . . . . ?
Mg2 N3 C50 C51 -89.5(3) . . . . ?
C66 N3 C50 C55 -95.1(3) . . . . ?
Mg2 N3 C50 C55 90.0(3) . . . . ?
C55 C50 C51 C52 -3.8(4) . . . . ?
N3 C50 C51 C52 175.7(2) . . . . ?
C55 C50 C51 C56 177.6(2) . . . . ?
N3 C50 C51 C56 -2.9(4) . . . . ?
C50 C51 C52 C53 2.6(4) . . . . ?
C56 C51 C52 C53 -178.8(3) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C51 C52 C53 C59 174.6(4) . . . . ?
C51 C52 C53 C99 -165.5(5) . . . . ?
C52 C53 C54 C55 -2.3(4) . . . . ?
C59 C53 C54 C55 -175.9(4) . . . . ?
C99 C53 C54 C55 164.9(5) . . . . ?
C53 C54 C55 C50 1.1(4) . . . . ?
C53 C54 C55 C62 -177.4(3) . . . . ?
C51 C50 C55 C54 2.0(4) . . . . ?
N3 C50 C55 C54 -177.4(2) . . . . ?
C51 C50 C55 C62 -179.6(2) . . . . ?
N3 C50 C55 C62 1.0(4) . . . . ?
C52 C51 C56 C57 -72.7(4) . . . . ?
C50 C51 C56 C57 105.9(4) . . . . ?
C52 C51 C56 C58 52.5(4) . . . . ?
C50 C51 C56 C58 -128.9(4) . . . . ?
C52 C53 C59 C61 -151.3(11) . . . . ?
C54 C53 C59 C61 22.3(13) . . . . ?
C52 C53 C59 C60 84.4(7) . . . . ?
C54 C53 C59 C60 -102.0(6) . . . . ?
C54 C55 C62 C64 -101.9(3) . . . . ?
C50 C55 C62 C64 79.7(3) . . . . ?
C54 C55 C62 C63 22.9(4) . . . . ?
C50 C55 C62 C63 -155.6(3) . . . . ?
C77 O2 C65 C70 40.0(3) . . . . ?
Mg2 O2 C65 C70 174.9(2) . . . . ?
K2 O2 C65 C70 -90.9(3) . . . . ?
C77 O2 C65 C66 -135.3(2) . . . . ?
Mg2 O2 C65 C66 -0.3(3) . . . . ?
K2 O2 C65 C66 93.8(3) . . . . ?
C50 N3 C66 C65 177.0(2) . . . . ?
Mg2 N3 C66 C65 -7.1(3) . . . . ?
C50 N3 C66 C67 -0.7(4) . . . . ?
Mg2 N3 C66 C67 175.1(2) . . . . ?
C70 C65 C66 N3 -170.0(3) . . . . ?
O2 C65 C66 N3 4.9(4) . . . . ?
C70 C65 C66 C67 8.0(4) . . . . ?
O2 C65 C66 C67 -177.1(2) . . . . ?
N3 C66 C67 C68 172.4(3) . . . . ?
C65 C66 C67 C68 -5.4(4) . . . . ?
C66 C67 C68 C69 0.8(5) . . . . ?
C66 C67 C68 C79 -175.1(3) . . . . ?
C67 C68 C69 C70 2.1(5) . . . . ?
C79 C68 C69 C70 178.0(3) . . . . ?
C66 C65 C70 C69 -5.4(4) . . . . ?
O2 C65 C70 C69 179.9(2) . . . . ?
C66 C65 C70 C71 173.0(3) . . . . ?
O2 C65 C70 C71 -1.7(4) . . . . ?
C68 C69 C70 C65 0.0(4) . . . . ?
C68 C69 C70 C71 -178.3(3) . . . . ?
C65 C70 C71 C80 -157.9(3) . . . . ?
C69 C70 C71 C80 20.4(4) . . . . ?
C65 C70 C71 C72 -35.9(3) . . . . ?
C69 C70 C71 C72 142.4(3) . . . . ?
C65 C70 C71 C81 81.8(3) . . . . ?
C69 C70 C71 C81 -99.9(3) . . . . ?
C80 C71 C72 C77 160.2(3) . . . . ?
C70 C71 C72 C77 38.6(3) . . . . ?
C81 C71 C72 C77 -80.1(3) . . . . ?
C80 C71 C72 C73 -21.1(4) . . . . ?
C70 C71 C72 C73 -142.8(3) . . . . ?
C81 C71 C72 C73 98.6(3) . . . . ?
C77 C72 C73 C74 -1.1(4) . . . . ?
C71 C72 C73 C74 -179.7(3) . . . . ?
C72 C73 C74 C75 1.0(4) . . . . ?
C72 C73 C74 C83 -175.2(3) . . . . ?
C73 C74 C75 C76 -0.5(4) . . . . ?
C83 C74 C75 C76 175.7(3) . . . . ?
C84 N4 C76 C77 174.5(2) . . . . ?
Mg2 N4 C76 C77 -8.3(3) . . . . ?
K2 N4 C76 C77 56.6(2) . . . . ?
C84 N4 C76 C75 -7.3(4) . . . . ?
Mg2 N4 C76 C75 169.9(2) . . . . ?
K2 N4 C76 C75 -125.2(3) . . . . ?
C84 N4 C76 K2 117.9(2) . . . . ?
Mg2 N4 C76 K2 -64.94(11) . . . . ?
C74 C75 C76 N4 -178.0(3) . . . . ?
C74 C75 C76 C77 0.2(4) . . . . ?
C74 C75 C76 K2 89.8(3) . . . . ?
C73 C72 C77 C76 0.8(4) . . . . ?
C71 C72 C77 C76 179.6(2) . . . . ?
C73 C72 C77 O2 177.5(2) . . . . ?
C71 C72 C77 O2 -3.7(4) . . . . ?
C73 C72 C77 K2 -106.4(3) . . . . ?
C71 C72 C77 K2 72.3(3) . . . . ?
N4 C76 C77 C72 178.1(2) . . . . ?
C75 C76 C77 C72 -0.4(4) . . . . ?
K2 C76 C77 C72 -128.0(3) . . . . ?
N4 C76 C77 O2 1.2(3) . . . . ?
C75 C76 C77 O2 -177.3(2) . . . . ?
K2 C76 C77 O2 55.13(18) . . . . ?
N4 C76 C77 K2 -54.0(2) . . . . ?
C75 C76 C77 K2 127.6(2) . . . . ?
C65 O2 C77 C72 -37.1(3) . . . . ?
Mg2 O2 C77 C72 -170.41(19) . . . . ?
K2 O2 C77 C72 116.9(2) . . . . ?
C65 O2 C77 C76 140.0(2) . . . . ?
Mg2 O2 C77 C76 6.7(3) . . . . ?
K2 O2 C77 C76 -66.0(2) . . . . ?
C65 O2 C77 K2 -153.98(19) . . . . ?
Mg2 O2 C77 K2 72.72(10) . . . . ?
C67 C68 C79 C78 87.4(4) . . . . ?
C69 C68 C79 C78 -88.5(4) . . . . ?
C73 C74 C83 C82 76.1(4) . . . . ?
C75 C74 C83 C82 -100.1(4) . . . . ?
C76 N4 C84 C85 -70.9(3) . . . . ?
Mg2 N4 C84 C85 112.3(2) . . . . ?
K2 N4 C84 C85 30.3(3) . . . . ?
C76 N4 C84 C89 115.0(3) . . . . ?
Mg2 N4 C84 C89 -61.8(3) . . . . ?
K2 N4 C84 C89 -143.79(19) . . . . ?
C76 N4 C84 K1 -161.84(18) . . . . ?
Mg2 N4 C84 K1 21.4(2) . . . . ?
K2 N4 C84 K1 -60.61(14) . . . . ?
N4 C84 C85 C86 -168.2(2) . . . . ?
C89 C84 C85 C86 6.0(4) . . . . ?
K1 C84 C85 C86 -69.1(2) . . . . ?
N4 C84 C85 C90 6.7(4) . . . . ?
C89 C84 C85 C90 -179.2(2) . . . . ?
K1 C84 C85 C90 105.7(2) . . . . ?
N4 C84 C85 K1 -99.1(2) . . . . ?
C89 C84 C85 K1 75.1(2) . . . . ?
C84 C85 C86 C87 -1.8(4) . . . . ?
C90 C85 C86 C87 -177.0(2) . . . . ?
K1 C85 C86 C87 -62.5(3) . . . . ?
C84 C85 C86 K1 60.7(2) . . . . ?
C90 C85 C86 K1 -114.4(2) . . . . ?
C85 C86 C87 C88 -2.7(4) . . . . ?
K1 C86 C87 C88 -61.6(2) . . . . ?
C85 C86 C87 C93 176.6(3) . . . . ?
K1 C86 C87 C93 117.8(2) . . . . ?
C85 C86 C87 K1 58.8(2) . . . . ?
C86 C87 C88 C89 3.1(4) . . . . ?
C93 C87 C88 C89 -176.3(3) . . . . ?
K1 C87 C88 C89 -61.5(2) . . . . ?
C86 C87 C88 K1 64.5(2) . . . . ?
C93 C87 C88 K1 -114.8(2) . . . . ?
C87 C88 C89 C84 1.2(4) . . . . ?
K1 C88 C89 C84 -67.2(2) . . . . ?
C87 C88 C89 C96 -179.8(2) . . . . ?
K1 C88 C89 C96 111.8(2) . . . . ?
C87 C88 C89 K1 68.4(3) . . . . ?
N4 C84 C89 C88 168.7(2) . . . . ?
C85 C84 C89 C88 -5.6(4) . . . . ?
K1 C84 C89 C88 73.1(2) . . . . ?
N4 C84 C89 C96 -10.3(4) . . . . ?
C85 C84 C89 C96 175.4(2) . . . . ?
K1 C84 C89 C96 -105.9(2) . . . . ?
N4 C84 C89 K1 95.6(2) . . . . ?
C85 C84 C89 K1 -78.7(2) . . . . ?
C86 C85 C90 C91 -57.3(3) . . . . ?
C84 C85 C90 C91 127.6(3) . . . . ?
K1 C85 C90 C91 -153.6(2) . . . . ?
C86 C85 C90 C92 65.8(3) . . . . ?
C84 C85 C90 C92 -109.3(3) . . . . ?
K1 C85 C90 C92 -30.5(3) . . . . ?
C86 C85 C90 K2 139.7(2) . . . . ?
C84 C85 C90 K2 -35.3(3) . . . . ?
K1 C85 C90 K2 43.38(17) . . . . ?
C85 C90 C92 K2 100.50(19) . . . . ?
C91 C90 C92 K2 -134.5(2) . . . . ?
C86 C87 C93 C94 64.7(4) . . . . ?
C88 C87 C93 C94 -115.9(3) . . . . ?
K1 C87 C93 C94 157.9(2) . . . . ?
C86 C87 C93 C95 -59.5(4) . . . . ?
C88 C87 C93 C95 119.8(3) . . . . ?
K1 C87 C93 C95 33.7(3) . . . . ?
C88 C89 C96 C98 -11.0(4) . . . . ?
C84 C89 C96 C98 168.0(3) . . . . ?
K1 C89 C96 C98 85.2(3) . . . . ?
C88 C89 C96 C97 114.1(3) . . . . ?
C84 C89 C96 C97 -66.9(3) . . . . ?
K1 C89 C96 C97 -149.77(19) . . . . ?
C52 C53 C99 C101 -12.7(10) . . . . ?
C54 C53 C99 C101 -178.9(6) . . . . ?
C52 C53 C99 C100 -131.3(11) . . . . ?
C54 C53 C99 C100 62.6(13) . . . . ?
C37 C36 C102 C103 38(2) . . . . ?
C35 C36 C102 C103 -141.7(16) . . . . ?
K1 C36 C102 C103 137.3(16) . . . . ?
C37 C36 C102 C104 -89.2(13) . . . . ?
C35 C36 C102 C104 90.6(15) . . . . ?
K1 C36 C102 C104 9.6(15) . . . . ?
C36 C102 C104 K1 -8.3(13) . . . . ?
C103 C102 C104 K1 -136.3(12) . . . . ?
C105 C106 C107 C108 -179.9(11) . . . . ?
C106 C107 C108 C109 173.7(12) . . . . ?
C110 C111 C112 C113 170.2(10) . . . . ?
C111 C112 C113 C114 176.2(10) . . . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.069



# start Validation Reply Form
_vrf_PLAT094_seeded              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.34 Report
RESPONSE: This is due to the presence of disordered pentane solvates on symmetry 
elements. These have been adequately modelled to fit the dataset thus obtained. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1634
_database_code_depnum_ccdc_archive 'CCDC 2309549'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C130 H162 K2 Mg2 N4 O4'
_chemical_formula_weight         1971.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'

_cell_length_a                   58.863(2)
_cell_length_b                   9.92670(10)
_cell_length_c                   34.1523(12)
_cell_angle_alpha                90
_cell_angle_beta                 144.652(8)
_cell_angle_gamma                90
_cell_volume                     11545.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    38614
_cell_measurement_theta_min      4.4290
_cell_measurement_theta_max      79.1520

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_F_000             4256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    1.238
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.38783
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'w/ scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            110724
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         4.476
_diffrn_reflns_theta_max         80.208
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12367
_reflns_number_gt                11057
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+12.8323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12367
_refine_ls_number_parameters     711
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1127
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.319
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.045



# start Validation Reply Form
_vrf_PLAT331_seeded              
;
PROBLEM: Small Aver Phenyl C-C Dist C51      --C56      .       1.35 Ang.  
RESPONSE: This alert is an artefact from disorder of a benzene solvate
modelled over 2 positions with DFIX and DANG restraints already in place. 
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1636
_database_code_depnum_ccdc_archive 'CCDC 2309550'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H68 N2 O'
_chemical_formula_weight         701.05

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.0578(3)
_cell_length_b                   13.4792(4)
_cell_length_c                   13.9769(3)
_cell_angle_alpha                67.548(2)
_cell_angle_beta                 70.378(2)
_cell_angle_gamma                81.771(2)
_cell_volume                     2141.24(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    123.01(10)
_cell_measurement_reflns_used    20524
_cell_measurement_theta_min      3.5780
_cell_measurement_theta_max      79.7630

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_T_min  0.75580
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      123.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            29245
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.548
_diffrn_reflns_theta_max         80.069
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9054
_reflns_number_gt                8357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+0.9621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9054
_refine_ls_number_parameters     514
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1284
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.56131(6) 0.73508(7) 0.66369(6) 0.02074(18) Uani 1 1 d . . . . .
N1 N 0.63164(8) 0.71121(8) 0.82527(8) 0.0217(2) Uani 1 1 d . . . . .
H1 H 0.6697(15) 0.7129(14) 0.7587(15) 0.039(4) Uiso 1 1 d . . . . .
N2 N 0.72199(8) 0.68592(9) 0.51512(8) 0.0230(2) Uani 1 1 d . . . . .
H2 H 0.7058(13) 0.6470(13) 0.5847(15) 0.033(4) Uiso 1 1 d . . . . .
C16 C 0.49231(9) 0.77703(9) 0.73900(9) 0.0192(2) Uani 1 1 d . . . . .
C17 C 0.53058(9) 0.76223(9) 0.82638(9) 0.0200(2) Uani 1 1 d . . . . .
C18 C 0.46571(10) 0.79702(10) 0.90921(10) 0.0235(2) Uani 1 1 d . . . . .
H18 H 0.490451 0.788270 0.968626 0.028 Uiso 1 1 calc R U . . .
C19 C 0.36384(10) 0.84501(10) 0.90583(10) 0.0263(3) Uani 1 1 d . . . . .
C20 C 0.33072(10) 0.86180(10) 0.81636(10) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.262368 0.895988 0.813525 0.032 Uiso 1 1 calc R U . . .
C21 C 0.39544(9) 0.82965(9) 0.72957(10) 0.0223(2) Uani 1 1 d . . . . .
C22 C 0.35998(10) 0.84935(10) 0.62979(10) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.45597(10) 0.82814(10) 0.53975(10) 0.0244(2) Uani 1 1 d . . . . .
C24 C 0.45615(12) 0.86480(12) 0.43101(11) 0.0329(3) Uani 1 1 d . . . . .
H24 H 0.395328 0.905236 0.412344 0.039 Uiso 1 1 calc R U . . .
C25 C 0.54272(13) 0.84364(12) 0.34990(11) 0.0345(3) Uani 1 1 d D . . . .
C26 C 0.63055(11) 0.78157(11) 0.37729(10) 0.0283(3) Uani 1 1 d . . . . .
H26 H 0.688633 0.764697 0.322763 0.034 Uiso 1 1 calc R U . . .
C27 C 0.63414(10) 0.74400(9) 0.48368(9) 0.0217(2) Uani 1 1 d . . . . .
C28 C 0.54680(9) 0.77045(9) 0.56224(9) 0.0202(2) Uani 1 1 d . . . . .
C30 C 0.29243(12) 0.87844(12) 0.99942(11) 0.0340(3) Uani 1 1 d . . . . .
H30A H 0.225033 0.912769 0.982909 0.041 Uiso 1 1 calc R U . . .
H30B H 0.330957 0.932577 1.005901 0.041 Uiso 1 1 calc R U . . .
C29 C 0.26215(12) 0.78555(13) 1.10745(12) 0.0385(3) Uani 1 1 d . . . . .
H29A H 0.224228 0.731372 1.101671 0.058 Uiso 1 1 calc R U . . .
H29B H 0.214410 0.811786 1.164126 0.058 Uiso 1 1 calc R U . . .
H29C H 0.328236 0.753485 1.126339 0.058 Uiso 1 1 calc R U . . .
C32 C 0.26749(12) 0.77242(14) 0.66259(13) 0.0398(3) Uani 1 1 d . . . . .
H32A H 0.292669 0.698113 0.691492 0.060 Uiso 1 1 calc R U . . .
H32B H 0.245798 0.782763 0.598713 0.060 Uiso 1 1 calc R U . . .
H32C H 0.205102 0.787395 0.718473 0.060 Uiso 1 1 calc R U . . .
C31 C 0.31895(12) 0.96578(12) 0.58860(12) 0.0354(3) Uani 1 1 d . . . . .
H31A H 0.257750 0.978894 0.646573 0.053 Uiso 1 1 calc R U . . .
H31B H 0.295072 0.977826 0.525570 0.053 Uiso 1 1 calc R U . . .
H31C H 0.377823 1.014923 0.567381 0.053 Uiso 1 1 calc R U . . .
C1 C 0.69443(9) 0.72589(10) 0.88565(9) 0.0213(2) Uani 1 1 d . . . . .
C2 C 0.75945(10) 0.81673(10) 0.84101(10) 0.0248(2) Uani 1 1 d . . . . .
C3 C 0.82933(11) 0.82254(11) 0.89498(11) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.875063 0.882861 0.864432 0.034 Uiso 1 1 calc R U . . .
C4 C 0.83422(11) 0.74260(11) 0.99238(10) 0.0277(3) Uani 1 1 d . . . . .
C5 C 0.76440(11) 0.65674(10) 1.03765(10) 0.0264(3) Uani 1 1 d . . . . .
H5 H 0.764354 0.603637 1.106005 0.032 Uiso 1 1 calc R U . . .
C6 C 0.69410(10) 0.64599(10) 0.98572(10) 0.0236(2) Uani 1 1 d . . . . .
C13 C 0.62342(11) 0.54727(10) 1.03513(10) 0.0283(3) Uani 1 1 d . . . . .
H13 H 0.581911 0.553818 0.984436 0.034 Uiso 1 1 calc R U . . .
C14 C 0.54111(13) 0.53864(13) 1.14512(13) 0.0411(3) Uani 1 1 d . . . . .
H14A H 0.579602 0.528581 1.197570 0.062 Uiso 1 1 calc R U . . .
H14B H 0.494157 0.477217 1.170887 0.062 Uiso 1 1 calc R U . . .
H14C H 0.496627 0.604588 1.137658 0.062 Uiso 1 1 calc R U . . .
C15 C 0.69353(14) 0.44534(12) 1.04493(15) 0.0469(4) Uani 1 1 d . . . . .
H15A H 0.745552 0.451674 0.973550 0.070 Uiso 1 1 calc R U . . .
H15B H 0.647001 0.383522 1.071032 0.070 Uiso 1 1 calc R U . . .
H15C H 0.733095 0.435319 1.096494 0.070 Uiso 1 1 calc R U . . .
C10 C 0.91838(13) 0.74791(13) 1.04343(12) 0.0372(3) Uani 1 1 d . . . . .
H10 H 0.903143 0.689038 1.116384 0.045 Uiso 1 1 calc R U . . .
C12 C 0.9124(2) 0.85396(17) 1.06042(19) 0.0657(6) Uani 1 1 d . . . . .
H12A H 0.930905 0.912787 0.989668 0.099 Uiso 1 1 calc R U . . .
H12B H 0.963845 0.851774 1.098585 0.099 Uiso 1 1 calc R U . . .
H12C H 0.838485 0.865557 1.103929 0.099 Uiso 1 1 calc R U . . .
C11 C 1.03121(14) 0.72768(18) 0.97438(16) 0.0553(5) Uani 1 1 d . . . . .
H11A H 1.034810 0.655958 0.970901 0.083 Uiso 1 1 calc R U . . .
H11B H 1.085329 0.732314 1.006919 0.083 Uiso 1 1 calc R U . . .
H11C H 1.046288 0.781698 0.900760 0.083 Uiso 1 1 calc R U . . .
C7 C 0.75883(11) 0.90601(11) 0.73395(11) 0.0299(3) Uani 1 1 d . . . . .
H7 H 0.691878 0.898557 0.717823 0.036 Uiso 1 1 calc R U . . .
C8 C 0.85728(15) 0.89388(14) 0.64149(12) 0.0457(4) Uani 1 1 d . . . . .
H8A H 0.924161 0.899329 0.656158 0.069 Uiso 1 1 calc R U . . .
H8B H 0.855079 0.950805 0.572821 0.069 Uiso 1 1 calc R U . . .
H8C H 0.855728 0.823714 0.636176 0.069 Uiso 1 1 calc R U . . .
C9 C 0.75494(13) 1.01677(12) 0.74046(13) 0.0389(3) Uani 1 1 d . . . . .
H9A H 0.692163 1.022090 0.801219 0.058 Uiso 1 1 calc R U . . .
H9B H 0.748299 1.071764 0.672388 0.058 Uiso 1 1 calc R U . . .
H9C H 0.821842 1.027754 0.751952 0.058 Uiso 1 1 calc R U . . .
C37 C 0.80520(9) 0.64106(10) 0.44491(9) 0.0219(2) Uani 1 1 d . . . . .
C42 C 0.90631(10) 0.69170(10) 0.39028(10) 0.0256(3) Uani 1 1 d . . . . .
C41 C 0.98659(10) 0.64748(11) 0.32237(10) 0.0274(3) Uani 1 1 d . . . . .
H41 H 1.054809 0.681838 0.284394 0.033 Uiso 1 1 calc R U . . .
C40 C 0.97057(10) 0.55484(10) 0.30812(9) 0.0244(2) Uani 1 1 d . . . . .
C39 C 0.87015(10) 0.50635(10) 0.36374(10) 0.0260(3) Uani 1 1 d . . . . .
H39 H 0.857910 0.442860 0.355180 0.031 Uiso 1 1 calc R U . . .
C38 C 0.78636(10) 0.54800(10) 0.43201(10) 0.0248(2) Uani 1 1 d . . . . .
C43 C 0.67804(11) 0.49111(12) 0.48880(12) 0.0343(3) Uani 1 1 d . . . . .
H43 H 0.627623 0.532833 0.531956 0.041 Uiso 1 1 calc R U . . .
C44 C 0.62804(13) 0.48937(16) 0.40468(16) 0.0498(4) Uani 1 1 d . . . . .
H44A H 0.609444 0.562871 0.363589 0.075 Uiso 1 1 calc R U . . .
H44B H 0.562143 0.446251 0.442008 0.075 Uiso 1 1 calc R U . . .
H44C H 0.680552 0.457890 0.354659 0.075 Uiso 1 1 calc R U . . .
C45 C 0.68999(14) 0.37831(14) 0.56694(16) 0.0526(4) Uani 1 1 d . . . . .
H45A H 0.740868 0.336418 0.526717 0.079 Uiso 1 1 calc R U . . .
H45B H 0.618969 0.343820 0.602031 0.079 Uiso 1 1 calc R U . . .
H45C H 0.717834 0.381901 0.622471 0.079 Uiso 1 1 calc R U . . .
C46 C 1.06294(10) 0.51048(11) 0.23358(10) 0.0283(3) Uani 1 1 d . . . . .
H46 H 1.094261 0.572573 0.165605 0.034 Uiso 1 1 calc R U . . .
C47 C 1.02773(12) 0.42922(14) 0.19988(13) 0.0406(3) Uani 1 1 d . . . . .
H47A H 1.001486 0.364690 0.263959 0.061 Uiso 1 1 calc R U . . .
H47B H 1.089761 0.410061 0.146527 0.061 Uiso 1 1 calc R U . . .
H47C H 0.969278 0.460600 0.167452 0.061 Uiso 1 1 calc R U . . .
C48 C 1.15378(11) 0.46271(12) 0.28525(12) 0.0365(3) Uani 1 1 d . . . . .
H48A H 1.176238 0.516077 0.305780 0.055 Uiso 1 1 calc R U . . .
H48B H 1.216041 0.442502 0.232862 0.055 Uiso 1 1 calc R U . . .
H48C H 1.127200 0.398970 0.350175 0.055 Uiso 1 1 calc R U . . .
C49 C 0.92971(11) 0.79185(12) 0.40419(11) 0.0326(3) Uani 1 1 d . . . . .
H49 H 0.865829 0.805856 0.461816 0.039 Uiso 1 1 calc R U . . .
C50 C 0.94311(12) 0.89032(12) 0.30006(13) 0.0381(3) Uani 1 1 d . . . . .
H50A H 1.006527 0.879649 0.242505 0.057 Uiso 1 1 calc R U . . .
H50B H 0.953592 0.953858 0.313455 0.057 Uiso 1 1 calc R U . . .
H50C H 0.877828 0.900672 0.277380 0.057 Uiso 1 1 calc R U . . .
C51 C 1.02990(13) 0.77603(13) 0.44232(12) 0.0393(3) Uani 1 1 d . . . . .
H51A H 1.020680 0.712328 0.508817 0.059 Uiso 1 1 calc R U . . .
H51B H 1.038528 0.839274 0.457148 0.059 Uiso 1 1 calc R U . . .
H51C H 1.094654 0.766358 0.385421 0.059 Uiso 1 1 calc R U . . .
C34 C 0.5512(3) 0.8946(2) 0.2285(2) 0.0265(6) Uani 0.711(9) 1 d D . P A 1
H34A H 0.499062 0.955820 0.217636 0.032 Uiso 0.711(9) 1 calc R U P A 1
H34B H 0.625342 0.922713 0.185940 0.032 Uiso 0.711(9) 1 calc R U P A 1
C33 C 0.5276(4) 0.8147(2) 0.1871(2) 0.0449(10) Uani 0.711(9) 1 d D . P A 1
H33A H 0.538691 0.848410 0.108734 0.067 Uiso 0.711(9) 1 calc R U P A 1
H33B H 0.452080 0.791563 0.224679 0.067 Uiso 0.711(9) 1 calc R U P A 1
H33C H 0.576651 0.752331 0.201194 0.067 Uiso 0.711(9) 1 calc R U P A 1
C36 C 0.5128(8) 0.8654(8) 0.2461(6) 0.0356(18) Uani 0.289(9) 1 d D . P A 2
H36A H 0.441431 0.833343 0.266599 0.043 Uiso 0.289(9) 1 calc R U P A 2
H36B H 0.505518 0.943917 0.209629 0.043 Uiso 0.289(9) 1 calc R U P A 2
C35 C 0.5955(11) 0.8208(8) 0.1676(6) 0.060(3) Uani 0.289(9) 1 d D . P A 2
H35A H 0.581678 0.850443 0.097142 0.090 Uiso 0.289(9) 1 calc R U P A 2
H35B H 0.590313 0.742413 0.195915 0.090 Uiso 0.289(9) 1 calc R U P A 2
H35C H 0.668589 0.840366 0.158460 0.090 Uiso 0.289(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C16 1.3825(13) . ?
O1 C28 1.3827(13) . ?
N1 C17 1.3962(15) . ?
N1 C1 1.4361(14) . ?
N1 H1 0.889(19) . ?
N2 C27 1.3931(15) . ?
N2 C37 1.4346(14) . ?
N2 H2 0.877(18) . ?
C16 C21 1.3799(16) . ?
C16 C17 1.4059(16) . ?
C17 C18 1.3855(16) . ?
C18 C19 1.4009(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.3861(18) . ?
C19 C30 1.5147(17) . ?
C20 C21 1.4077(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.5315(16) . ?
C22 C23 1.5327(16) . ?
C22 C31 1.5355(18) . ?
C22 C32 1.5386(19) . ?
C23 C28 1.3819(16) . ?
C23 C24 1.4065(17) . ?
C24 C25 1.3922(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3920(18) . ?
C25 C34 1.539(3) . ?
C25 C36 1.537(7) . ?
C26 C27 1.3910(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.4054(16) . ?
C30 C29 1.517(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C1 C6 1.4011(17) . ?
C1 C2 1.4027(17) . ?
C2 C3 1.3913(17) . ?
C2 C7 1.5223(17) . ?
C3 C4 1.3917(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.3880(19) . ?
C4 C10 1.5199(17) . ?
C5 C6 1.3987(17) . ?
C5 H5 0.9500 . ?
C6 C13 1.5235(17) . ?
C13 C14 1.5237(19) . ?
C13 C15 1.525(2) . ?
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 . ?
C10 C11 1.519(2) . ?
C10 C12 1.523(2) . ?
C10 H10 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 C9 1.523(2) . ?
C7 C8 1.528(2) . ?
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 . ?
C37 C38 1.3991(18) . ?
C37 C42 1.4053(17) . ?
C42 C41 1.3929(17) . ?
C42 C49 1.5205(18) . ?
C41 C40 1.3913(18) . ?
C41 H41 0.9500 . ?
C40 C39 1.3869(18) . ?
C40 C46 1.5242(16) . ?
C39 C38 1.3981(16) . ?
C39 H39 0.9500 . ?
C38 C43 1.5199(18) . ?
C43 C45 1.519(2) . ?
C43 C44 1.533(2) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.522(2) . ?
C46 C48 1.5313(19) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.527(2) . ?
C49 C51 1.531(2) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C34 C33 1.510(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C36 C35 1.502(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

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
C16 O1 C28 117.46(9) . . ?
C17 N1 C1 121.12(10) . . ?
C17 N1 H1 110.7(12) . . ?
C1 N1 H1 114.8(12) . . ?
C27 N2 C37 121.42(10) . . ?
C27 N2 H2 114.0(11) . . ?
C37 N2 H2 115.1(11) . . ?
C21 C16 O1 123.66(10) . . ?
C21 C16 C17 122.69(10) . . ?
O1 C16 C17 113.65(10) . . ?
C18 C17 N1 123.79(11) . . ?
C18 C17 C16 118.59(11) . . ?
N1 C17 C16 117.61(10) . . ?
C17 C18 C19 120.38(11) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 119.29(11) . . ?
C20 C19 C30 121.24(12) . . ?
C18 C19 C30 119.46(11) . . ?
C19 C20 C21 121.89(11) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 116.98(11) . . ?
C16 C21 C22 120.88(10) . . ?
C20 C21 C22 122.13(10) . . ?
C21 C22 C23 109.89(9) . . ?
C21 C22 C31 109.62(10) . . ?
C23 C22 C31 109.86(11) . . ?
C21 C22 C32 108.82(11) . . ?
C23 C22 C32 109.30(10) . . ?
C31 C22 C32 109.33(11) . . ?
C28 C23 C24 116.59(11) . . ?
C28 C23 C22 121.15(11) . . ?
C24 C23 C22 122.25(11) . . ?
C25 C24 C23 122.02(12) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C24 C25 C26 119.29(12) . . ?
C24 C25 C34 122.80(16) . . ?
C26 C25 C34 117.65(17) . . ?
C24 C25 C36 112.3(3) . . ?
C26 C25 C36 125.9(3) . . ?
C27 C26 C25 120.66(12) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 N2 123.36(11) . . ?
C26 C27 C28 118.13(11) . . ?
N2 C27 C28 118.44(10) . . ?
C23 C28 O1 123.17(10) . . ?
C23 C28 C27 123.21(11) . . ?
O1 C28 C27 113.61(10) . . ?
C19 C30 C29 113.31(11) . . ?
C19 C30 H30A 108.9 . . ?
C29 C30 H30A 108.9 . . ?
C19 C30 H30B 108.9 . . ?
C29 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
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 . . ?
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 . . ?
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 . . ?
C6 C1 C2 121.14(11) . . ?
C6 C1 N1 119.14(11) . . ?
C2 C1 N1 119.63(10) . . ?
C3 C2 C1 118.37(11) . . ?
C3 C2 C7 119.51(11) . . ?
C1 C2 C7 122.07(11) . . ?
C4 C3 C2 121.94(12) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 118.27(11) . . ?
C5 C4 C10 121.68(12) . . ?
C3 C4 C10 119.98(12) . . ?
C4 C5 C6 122.02(11) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.08(11) . . ?
C5 C6 C13 120.31(11) . . ?
C1 C6 C13 121.55(11) . . ?
C6 C13 C14 112.56(11) . . ?
C6 C13 C15 110.75(11) . . ?
C14 C13 C15 110.33(12) . . ?
C6 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
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 . . ?
C11 C10 C4 109.73(12) . . ?
C11 C10 C12 111.26(16) . . ?
C4 C10 C12 112.18(13) . . ?
C11 C10 H10 107.8 . . ?
C4 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
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 . . ?
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 . . ?
C2 C7 C9 111.89(11) . . ?
C2 C7 C8 110.26(12) . . ?
C9 C7 C8 110.96(12) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
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 . . ?
C38 C37 C42 120.65(11) . . ?
C38 C37 N2 120.59(11) . . ?
C42 C37 N2 118.75(11) . . ?
C41 C42 C37 118.32(11) . . ?
C41 C42 C49 119.87(11) . . ?
C37 C42 C49 121.81(11) . . ?
C40 C41 C42 122.43(12) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C39 C40 C41 117.86(11) . . ?
C39 C40 C46 122.81(11) . . ?
C41 C40 C46 119.34(11) . . ?
C40 C39 C38 122.06(12) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
C39 C38 C37 118.68(11) . . ?
C39 C38 C43 118.89(11) . . ?
C37 C38 C43 122.42(11) . . ?
C45 C43 C38 111.47(12) . . ?
C45 C43 C44 111.06(14) . . ?
C38 C43 C44 110.25(12) . . ?
C45 C43 H43 108.0 . . ?
C38 C43 H43 108.0 . . ?
C44 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C40 114.30(11) . . ?
C47 C46 C48 110.32(12) . . ?
C40 C46 C48 110.56(10) . . ?
C47 C46 H46 107.1 . . ?
C40 C46 H46 107.1 . . ?
C48 C46 H46 107.1 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C50 111.86(11) . . ?
C42 C49 C51 111.64(12) . . ?
C50 C49 C51 110.18(12) . . ?
C42 C49 H49 107.7 . . ?
C50 C49 H49 107.7 . . ?
C51 C49 H49 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C33 C34 C25 111.7(2) . . ?
C33 C34 H34A 109.3 . . ?
C25 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
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 . . ?
C35 C36 C25 113.0(6) . . ?
C35 C36 H36A 109.0 . . ?
C25 C36 H36A 109.0 . . ?
C35 C36 H36B 109.0 . . ?
C25 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C28 O1 C16 C21 16.73(16) . . . . ?
C28 O1 C16 C17 -162.60(10) . . . . ?
C1 N1 C17 C18 -23.79(17) . . . . ?
C1 N1 C17 C16 157.40(11) . . . . ?
C21 C16 C17 C18 3.42(17) . . . . ?
O1 C16 C17 C18 -177.25(10) . . . . ?
C21 C16 C17 N1 -177.71(11) . . . . ?
O1 C16 C17 N1 1.62(15) . . . . ?
N1 C17 C18 C19 -178.25(11) . . . . ?
C16 C17 C18 C19 0.54(18) . . . . ?
C17 C18 C19 C20 -2.93(19) . . . . ?
C17 C18 C19 C30 177.60(12) . . . . ?
C18 C19 C20 C21 1.6(2) . . . . ?
C30 C19 C20 C21 -178.99(12) . . . . ?
O1 C16 C21 C20 176.04(10) . . . . ?
C17 C16 C21 C20 -4.70(18) . . . . ?
O1 C16 C21 C22 -2.66(18) . . . . ?
C17 C16 C21 C22 176.60(11) . . . . ?
C19 C20 C21 C16 2.16(19) . . . . ?
C19 C20 C21 C22 -179.15(12) . . . . ?
C16 C21 C22 C23 -13.47(16) . . . . ?
C20 C21 C22 C23 167.90(11) . . . . ?
C16 C21 C22 C31 -134.30(12) . . . . ?
C20 C21 C22 C31 47.07(16) . . . . ?
C16 C21 C22 C32 106.17(13) . . . . ?
C20 C21 C22 C32 -72.46(15) . . . . ?
C21 C22 C23 C28 17.07(16) . . . . ?
C31 C22 C23 C28 137.75(12) . . . . ?
C32 C22 C23 C28 -102.29(14) . . . . ?
C21 C22 C23 C24 -163.66(12) . . . . ?
C31 C22 C23 C24 -42.98(17) . . . . ?
C32 C22 C23 C24 76.98(16) . . . . ?
C28 C23 C24 C25 0.5(2) . . . . ?
C22 C23 C24 C25 -178.81(13) . . . . ?
C23 C24 C25 C26 2.0(2) . . . . ?
C23 C24 C25 C34 -172.1(2) . . . . ?
C23 C24 C25 C36 165.2(5) . . . . ?
C24 C25 C26 C27 -2.3(2) . . . . ?
C34 C25 C26 C27 172.12(18) . . . . ?
C36 C25 C26 C27 -162.9(6) . . . . ?
C25 C26 C27 N2 -176.87(13) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C37 N2 C27 C26 -13.46(18) . . . . ?
C37 N2 C27 C28 169.64(11) . . . . ?
C24 C23 C28 O1 175.83(11) . . . . ?
C22 C23 C28 O1 -4.86(18) . . . . ?
C24 C23 C28 C27 -2.87(19) . . . . ?
C22 C23 C28 C27 176.44(11) . . . . ?
C16 O1 C28 C23 -12.79(16) . . . . ?
C16 O1 C28 C27 166.02(10) . . . . ?
C26 C27 C28 C23 2.64(18) . . . . ?
N2 C27 C28 C23 179.71(11) . . . . ?
C26 C27 C28 O1 -176.17(11) . . . . ?
N2 C27 C28 O1 0.90(16) . . . . ?
C20 C19 C30 C29 120.15(15) . . . . ?
C18 C19 C30 C29 -60.39(17) . . . . ?
C17 N1 C1 C6 100.91(13) . . . . ?
C17 N1 C1 C2 -82.55(14) . . . . ?
C6 C1 C2 C3 4.14(18) . . . . ?
N1 C1 C2 C3 -172.33(11) . . . . ?
C6 C1 C2 C7 -178.30(11) . . . . ?
N1 C1 C2 C7 5.23(18) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C7 C2 C3 C4 -179.22(12) . . . . ?
C2 C3 C4 C5 -2.0(2) . . . . ?
C2 C3 C4 C10 174.92(13) . . . . ?
C3 C4 C5 C6 3.3(2) . . . . ?
C10 C4 C5 C6 -173.63(13) . . . . ?
C4 C5 C6 C1 -0.80(19) . . . . ?
C4 C5 C6 C13 176.52(12) . . . . ?
C2 C1 C6 C5 -2.98(18) . . . . ?
N1 C1 C6 C5 173.51(11) . . . . ?
C2 C1 C6 C13 179.74(11) . . . . ?
N1 C1 C6 C13 -3.77(17) . . . . ?
C5 C6 C13 C14 63.72(16) . . . . ?
C1 C6 C13 C14 -119.06(14) . . . . ?
C5 C6 C13 C15 -60.32(16) . . . . ?
C1 C6 C13 C15 116.91(14) . . . . ?
C5 C4 C10 C11 107.35(16) . . . . ?
C3 C4 C10 C11 -69.48(18) . . . . ?
C5 C4 C10 C12 -128.44(16) . . . . ?
C3 C4 C10 C12 54.7(2) . . . . ?
C3 C2 C7 C9 -46.82(17) . . . . ?
C1 C2 C7 C9 135.65(13) . . . . ?
C3 C2 C7 C8 77.19(16) . . . . ?
C1 C2 C7 C8 -100.34(15) . . . . ?
C27 N2 C37 C38 -76.39(15) . . . . ?
C27 N2 C37 C42 104.28(13) . . . . ?
C38 C37 C42 C41 0.61(18) . . . . ?
N2 C37 C42 C41 179.94(11) . . . . ?
C38 C37 C42 C49 -178.98(12) . . . . ?
N2 C37 C42 C49 0.35(18) . . . . ?
C37 C42 C41 C40 -0.86(19) . . . . ?
C49 C42 C41 C40 178.74(12) . . . . ?
C42 C41 C40 C39 0.43(19) . . . . ?
C42 C41 C40 C46 -179.17(12) . . . . ?
C41 C40 C39 C38 0.26(19) . . . . ?
C46 C40 C39 C38 179.85(11) . . . . ?
C40 C39 C38 C37 -0.49(19) . . . . ?
C40 C39 C38 C43 179.08(12) . . . . ?
C42 C37 C38 C39 0.04(18) . . . . ?
N2 C37 C38 C39 -179.28(11) . . . . ?
C42 C37 C38 C43 -179.52(12) . . . . ?
N2 C37 C38 C43 1.16(18) . . . . ?
C39 C38 C43 C45 63.27(17) . . . . ?
C37 C38 C43 C45 -117.17(15) . . . . ?
C39 C38 C43 C44 -60.55(16) . . . . ?
C37 C38 C43 C44 119.01(14) . . . . ?
C39 C40 C46 C47 16.37(18) . . . . ?
C41 C40 C46 C47 -164.05(12) . . . . ?
C39 C40 C46 C48 -108.81(14) . . . . ?
C41 C40 C46 C48 70.77(15) . . . . ?
C41 C42 C49 C50 68.25(16) . . . . ?
C37 C42 C49 C50 -112.18(13) . . . . ?
C41 C42 C49 C51 -55.74(16) . . . . ?
C37 C42 C49 C51 123.84(13) . . . . ?
C24 C25 C34 C33 -106.2(3) . . . . ?
C26 C25 C34 C33 79.6(4) . . . . ?
C24 C25 C36 C35 -167.4(9) . . . . ?
C26 C25 C36 C35 -5.5(14) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.040



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cj1633
_database_code_depnum_ccdc_archive 'CCDC 2309548'
loop_
_audit_author_name
_audit_author_address
'Cameron Jones'
;Monash University
Australia
;
_audit_update_record             
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C118 H178 K2 Mg2 N4 O4'
_chemical_formula_weight         1843.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.617(4)
_cell_length_b                   21.324(4)
_cell_length_c                   25.718(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10758(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10924
_cell_measurement_theta_min      1.584
_cell_measurement_theta_max      26.370

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             4032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.995
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  'Value not reported by XDS'
_exptl_absorpt_correction_T_max  'Value not reported by XDS'
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7109
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_device_type  MX2
_diffrn_measurement_detector_type 'Silicon Double Crystal'
_diffrn_measurement_method       'Dectris Eiger 16M'
_diffrn_detector_area_resol_mean 13.3
_diffrn_reflns_number            185007
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_full        25.248
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10924
_reflns_number_gt                9233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+8.4007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     fmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10924
_refine_ls_number_parameters     637
_refine_ls_number_restraints     121
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1901
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54132(2) 0.52496(2) 0.43726(2) 0.03178(14) Uani 1 1 d . . . . .
Mg1 Mg 0.63830(4) 0.48898(3) 0.55076(3) 0.02582(17) Uani 1 1 d . . . . .
O1 O 0.58863(8) 0.57546(7) 0.55502(5) 0.0293(3) Uani 1 1 d . . . . .
O2 O 0.70898(8) 0.42020(7) 0.56311(6) 0.0347(4) Uani 1 1 d . . . . .
N1 N 0.68749(9) 0.54673(8) 0.49513(7) 0.0275(4) Uani 1 1 d . . . . .
N2 N 0.60185(9) 0.49440(8) 0.62813(7) 0.0273(4) Uani 1 1 d . . . . .
C7 C 0.69467(11) 0.45989(10) 0.40841(8) 0.0288(4) Uani 1 1 d . . . . .
H7 H 0.658966 0.456253 0.435999 0.035 Uiso 1 1 calc R U . . .
C28 C 0.55226(10) 0.59064(10) 0.59971(8) 0.0265(4) Uani 1 1 d . . . . .
C27 C 0.55932(10) 0.54398(10) 0.63860(8) 0.0267(4) Uani 1 1 d . . . . .
C35 C 0.62132(10) 0.45584(10) 0.67074(8) 0.0276(4) Uani 1 1 d . . . . .
C23 C 0.51542(10) 0.64554(10) 0.60376(8) 0.0273(4) Uani 1 1 d . . . . .
C17 C 0.66046(11) 0.60561(10) 0.48786(8) 0.0274(4) Uani 1 1 d . . . . .
C26 C 0.51919(11) 0.55403(10) 0.68313(8) 0.0290(4) Uani 1 1 d . . . . .
H26 H 0.519649 0.523797 0.710259 0.035 Uiso 1 1 calc R U . . .
C16 C 0.60519(11) 0.62305(10) 0.52030(8) 0.0270(4) Uani 1 1 d . . . . .
C21 C 0.57214(11) 0.67994(10) 0.52033(8) 0.0277(4) Uani 1 1 d . . . . .
C22 C 0.51477(11) 0.69407(10) 0.55961(8) 0.0290(4) Uani 1 1 d . . . . .
C25 C 0.47860(11) 0.60763(10) 0.68832(8) 0.0310(5) Uani 1 1 d . . . . .
C18 C 0.68059(11) 0.65173(10) 0.45198(8) 0.0306(4) Uani 1 1 d . . . . .
H18 H 0.716705 0.642938 0.428474 0.037 Uiso 1 1 calc R U . . .
C6 C 0.81239(11) 0.56242(10) 0.49117(8) 0.0306(5) Uani 1 1 d . . . . .
C39 C 0.62638(11) 0.35297(11) 0.71185(8) 0.0321(5) Uani 1 1 d . . . . .
H39 H 0.614221 0.309847 0.711521 0.038 Uiso 1 1 calc R U . . .
C40 C 0.60376(11) 0.39138(10) 0.67133(8) 0.0285(4) Uani 1 1 d . . . . .
C38 C 0.66585(11) 0.37537(11) 0.75246(9) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.75246(11) 0.53378(10) 0.47247(8) 0.0276(4) Uani 1 1 d . . . . .
C2 C 0.75855(11) 0.48701(10) 0.43341(8) 0.0286(4) Uani 1 1 d . . . . .
C20 C 0.59504(12) 0.72405(10) 0.48346(8) 0.0317(5) Uani 1 1 d . . . . .
H20 H 0.573444 0.763849 0.481389 0.038 Uiso 1 1 calc R U . . .
C36 C 0.66252(12) 0.47892(10) 0.71167(9) 0.0320(5) Uani 1 1 d . . . . .
C37 C 0.68318(12) 0.43853(11) 0.75115(9) 0.0342(5) Uani 1 1 d . . . . .
H37 H 0.710426 0.454919 0.778504 0.041 Uiso 1 1 calc R U . . .
C24 C 0.47778(11) 0.65328(10) 0.64981(8) 0.0295(4) Uani 1 1 d . . . . .
H24 H 0.451438 0.690201 0.654652 0.035 Uiso 1 1 calc R U . . .
C5 C 0.87557(11) 0.54230(11) 0.47263(9) 0.0343(5) Uani 1 1 d D U . . .
H5 H 0.915586 0.562076 0.485424 0.041 Uiso 1 1 calc R U . . .
C9 C 0.66825(11) 0.50547(11) 0.36693(8) 0.0327(5) Uani 1 1 d . . . . .
H9A H 0.659850 0.546529 0.382804 0.049 Uiso 1 1 calc R U . . .
H9B H 0.625697 0.489246 0.352183 0.049 Uiso 1 1 calc R U . . .
H9C H 0.702326 0.509766 0.339293 0.049 Uiso 1 1 calc R U . . .
C47 C 0.55650(12) 0.36472(10) 0.63011(8) 0.0313(5) Uani 1 1 d . . . . .
H47 H 0.563982 0.388784 0.597231 0.038 Uiso 1 1 calc R U . . .
C19 C 0.64859(12) 0.71032(11) 0.45015(8) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.81108(12) 0.61329(11) 0.53287(9) 0.0356(5) Uani 1 1 d . . . . .
H13 H 0.762312 0.622313 0.541355 0.043 Uiso 1 1 calc R U . . .
C32 C 0.52475(14) 0.76024(11) 0.58193(10) 0.0381(5) Uani 1 1 d . . . . .
H32A H 0.488576 0.769153 0.607150 0.057 Uiso 1 1 calc R U . . .
H32B H 0.522852 0.791023 0.553674 0.057 Uiso 1 1 calc R U . . .
H32C H 0.569190 0.762761 0.599211 0.057 Uiso 1 1 calc R U . . .
C3 C 0.82279(11) 0.46830(11) 0.41676(9) 0.0323(5) Uani 1 1 d D U . . .
H3 H 0.826094 0.436397 0.391102 0.039 Uiso 1 1 calc R U . . .
C8 C 0.70409(12) 0.39474(11) 0.38379(10) 0.0360(5) Uani 1 1 d . . . . .
H8A H 0.734537 0.398043 0.353700 0.054 Uiso 1 1 calc R U . . .
H8B H 0.659729 0.378537 0.372528 0.054 Uiso 1 1 calc R U . . .
H8C H 0.724004 0.366116 0.409439 0.054 Uiso 1 1 calc R U . . .
C34 C 0.43581(13) 0.61659(11) 0.73698(9) 0.0375(5) Uani 1 1 d . . . . .
H34A H 0.430375 0.575564 0.754521 0.045 Uiso 1 1 calc R U . . .
H34B H 0.389889 0.631368 0.726748 0.045 Uiso 1 1 calc R U . . .
C4 C 0.88238(11) 0.49456(12) 0.43626(9) 0.0356(5) Uani 1 1 d D U . . .
C30 C 0.67406(13) 0.75887(11) 0.41163(9) 0.0382(5) Uani 1 1 d . . . . .
H30A H 0.665299 0.801193 0.425972 0.046 Uiso 1 1 calc R U . . .
H30B H 0.724004 0.754094 0.407748 0.046 Uiso 1 1 calc R U . . .
C44 C 0.68871(13) 0.33524(12) 0.79835(9) 0.0388(5) Uani 1 1 d . . . . .
H44 H 0.737715 0.345311 0.805052 0.047 Uiso 1 1 calc R U . . .
C31 C 0.44528(11) 0.69145(12) 0.53164(9) 0.0362(5) Uani 1 1 d . . . . .
H31A H 0.438388 0.649462 0.517068 0.054 Uiso 1 1 calc R U . . .
H31B H 0.444472 0.722507 0.503562 0.054 Uiso 1 1 calc R U . . .
H31C H 0.408812 0.700713 0.556531 0.054 Uiso 1 1 calc R U . . .
C49 C 0.48237(12) 0.37468(12) 0.64707(9) 0.0381(5) Uani 1 1 d . . . . .
H49A H 0.472555 0.348351 0.677390 0.057 Uiso 1 1 calc R U . . .
H49B H 0.451762 0.363214 0.618495 0.057 Uiso 1 1 calc R U . . .
H49C H 0.475403 0.418850 0.656164 0.057 Uiso 1 1 calc R U . . .
C41 C 0.68657(14) 0.54710(12) 0.71445(10) 0.0421(6) Uani 1 1 d . . . . .
H41 H 0.669414 0.569593 0.682937 0.051 Uiso 1 1 calc R U . . .
C48 C 0.56785(15) 0.29532(11) 0.61837(10) 0.0436(6) Uani 1 1 d . . . . .
H48A H 0.615974 0.288231 0.610011 0.065 Uiso 1 1 calc R U . . .
H48B H 0.539544 0.282903 0.588706 0.065 Uiso 1 1 calc R U . . .
H48C H 0.555304 0.270277 0.648856 0.065 Uiso 1 1 calc R U . . .
C15 C 0.84335(17) 0.67377(13) 0.51358(11) 0.0519(7) Uani 1 1 d . . . . .
H15A H 0.840428 0.705782 0.540831 0.078 Uiso 1 1 calc R U . . .
H15B H 0.819121 0.688358 0.482528 0.078 Uiso 1 1 calc R U . . .
H15C H 0.891299 0.666170 0.504945 0.078 Uiso 1 1 calc R U . . .
C33 C 0.46646(15) 0.66315(14) 0.77531(10) 0.0488(6) Uani 1 1 d . . . . .
H33A H 0.469958 0.704449 0.758807 0.073 Uiso 1 1 calc R U . . .
H33B H 0.511949 0.648872 0.785690 0.073 Uiso 1 1 calc R U . . .
H33C H 0.437187 0.666093 0.806091 0.073 Uiso 1 1 calc R U . . .
C10 C 0.95203(15) 0.47081(18) 0.41972(17) 0.0403(11) Uani 0.831(8) 1 d D U P A
1
H10 H 0.986261 0.484884 0.446061 0.048 Uiso 0.831(8) 1 calc R U P A 1
C43 C 0.76437(15) 0.55166(14) 0.71510(11) 0.0520(7) Uani 1 1 d . . . . .
H43A H 0.781959 0.532136 0.746877 0.078 Uiso 1 1 calc R U . . .
H43B H 0.778013 0.595861 0.714147 0.078 Uiso 1 1 calc R U . . .
H43C H 0.783004 0.529918 0.684683 0.078 Uiso 1 1 calc R U . . .
C14 C 0.84608(16) 0.59101(15) 0.58270(10) 0.0513(7) Uani 1 1 d . . . . .
H14A H 0.892475 0.577034 0.574604 0.077 Uiso 1 1 calc R U . . .
H14B H 0.820221 0.556091 0.597693 0.077 Uiso 1 1 calc R U . . .
H14C H 0.847973 0.625619 0.607724 0.077 Uiso 1 1 calc R U . . .
C29 C 0.64141(16) 0.75432(14) 0.35852(10) 0.0503(7) Uani 1 1 d . . . . .
H29A H 0.659959 0.787125 0.335890 0.075 Uiso 1 1 calc R U . . .
H29B H 0.591998 0.759805 0.361809 0.075 Uiso 1 1 calc R U . . .
H29C H 0.651105 0.713074 0.343419 0.075 Uiso 1 1 calc R U . . .
C46 C 0.68429(17) 0.26530(13) 0.78833(11) 0.0520(7) Uani 1 1 d . . . . .
H46A H 0.636454 0.253238 0.783788 0.078 Uiso 1 1 calc R U . . .
H46B H 0.703634 0.242523 0.817954 0.078 Uiso 1 1 calc R U . . .
H46C H 0.709920 0.254939 0.756773 0.078 Uiso 1 1 calc R U . . .
C53 C 0.72121(16) 0.36566(14) 0.53241(12) 0.0548(7) Uani 1 1 d . . . . .
H53A H 0.704288 0.371422 0.496465 0.066 Uiso 1 1 calc R U . . .
H53B H 0.698990 0.328357 0.547836 0.066 Uiso 1 1 calc R U . . .
C42 C 0.65790(18) 0.57975(14) 0.76256(12) 0.0581(8) Uani 1 1 d . . . . .
H42A H 0.607987 0.578148 0.761683 0.087 Uiso 1 1 calc R U . . .
H42B H 0.672892 0.623585 0.762988 0.087 Uiso 1 1 calc R U . . .
H42C H 0.674424 0.558465 0.793896 0.087 Uiso 1 1 calc R U . . .
C45 C 0.64906(18) 0.35279(16) 0.84726(11) 0.0592(8) Uani 1 1 d . . . . .
H45A H 0.653627 0.397890 0.853688 0.089 Uiso 1 1 calc R U . . .
H45B H 0.667266 0.329449 0.877001 0.089 Uiso 1 1 calc R U . . .
H45C H 0.600829 0.342294 0.842497 0.089 Uiso 1 1 calc R U . . .
C50 C 0.76411(15) 0.42437(14) 0.60055(13) 0.0549(7) Uani 1 1 d . . . . .
H50A H 0.757424 0.394270 0.629406 0.066 Uiso 1 1 calc R U . . .
H50B H 0.767652 0.467258 0.615049 0.066 Uiso 1 1 calc R U . . .
C52 C 0.80068(19) 0.35899(18) 0.53334(14) 0.0731(11) Uani 1 1 d . . . . .
H52A H 0.814092 0.316819 0.545774 0.088 Uiso 1 1 calc R U . . .
H52B H 0.819870 0.365481 0.498143 0.088 Uiso 1 1 calc R U . . .
C51 C 0.82538(16) 0.40828(18) 0.56970(13) 0.0620(8) Uani 1 1 d . . . . .
H51A H 0.862189 0.391997 0.592310 0.074 Uiso 1 1 calc R U . . .
H51B H 0.842498 0.445269 0.550447 0.074 Uiso 1 1 calc R U . . .
C59 C 0.8451(2) 0.29004(17) 0.68516(14) 0.0680(9) Uani 1 1 d . . . . .
H59A H 0.805995 0.310285 0.702721 0.082 Uiso 1 1 calc R U . . .
H59B H 0.848798 0.308338 0.649893 0.082 Uiso 1 1 calc R U . . .
C60 C 0.91029(19) 0.30568(18) 0.71547(13) 0.0683(9) Uani 1 1 d . . . . .
H60A H 0.902014 0.296589 0.752692 0.082 Uiso 1 1 calc R U . . .
H60B H 0.946856 0.277109 0.703532 0.082 Uiso 1 1 calc R U . . .
C57 C 0.7760(2) 0.20673(19) 0.64125(17) 0.0850(12) Uani 1 1 d . . . . .
H57A H 0.790800 0.220548 0.606713 0.127 Uiso 1 1 calc R U . . .
H57B H 0.734204 0.229058 0.650969 0.127 Uiso 1 1 calc R U . . .
H57C H 0.767072 0.161517 0.640607 0.127 Uiso 1 1 calc R U . . .
C58 C 0.8306(2) 0.22057(17) 0.68006(15) 0.0704(9) Uani 1 1 d . . . . .
H58A H 0.872918 0.198694 0.669556 0.085 Uiso 1 1 calc R U . . .
H58B H 0.816632 0.203888 0.714371 0.085 Uiso 1 1 calc R U . . .
C61 C 0.9358(2) 0.37167(19) 0.71103(15) 0.0753(10) Uani 1 1 d . . . . .
H61A H 0.979399 0.375504 0.730150 0.090 Uiso 1 1 calc R U . . .
H61B H 0.944750 0.381345 0.674010 0.090 Uiso 1 1 calc R U . . .
C11 C 0.9563(3) 0.3998(2) 0.4151(3) 0.0813(19) Uani 0.831(8) 1 d D U P A 1
H11A H 0.920939 0.384810 0.391233 0.122 Uiso 0.831(8) 1 calc R U P A 1
H11B H 0.949598 0.380761 0.449396 0.122 Uiso 0.831(8) 1 calc R U P A 1
H11C H 1.001297 0.387962 0.401633 0.122 Uiso 0.831(8) 1 calc R U P A 1
C12 C 0.9721(2) 0.4974(3) 0.36750(17) 0.0863(19) Uani 0.831(8) 1 d D U P A 1
H12A H 1.017749 0.482574 0.358206 0.129 Uiso 0.831(8) 1 calc R U P A 1
H12B H 0.972164 0.543348 0.369334 0.129 Uiso 0.831(8) 1 calc R U P A 1
H12C H 0.939331 0.483693 0.341079 0.129 Uiso 0.831(8) 1 calc R U P A 1
C62 C 0.8866(3) 0.4176(2) 0.7320(2) 0.1080(17) Uani 1 1 d . . . . .
H62A H 0.848563 0.422442 0.707612 0.162 Uiso 1 1 calc R U . . .
H62B H 0.909331 0.458183 0.736687 0.162 Uiso 1 1 calc R U . . .
H62C H 0.869310 0.402822 0.765552 0.162 Uiso 1 1 calc R U . . .
C54 C 0.9516(5) 0.4771(10) 0.4146(10) 0.072(8) Uani 0.169(8) 1 d D U P A 2
H54 H 0.945073 0.469953 0.376447 0.087 Uiso 0.169(8) 1 calc R U P A 2
C56 C 0.9594(14) 0.4110(11) 0.4397(11) 0.072(7) Uani 0.169(8) 1 d D U P A 2
H56A H 0.959564 0.415141 0.477656 0.108 Uiso 0.169(8) 1 calc R U P A 2
H56B H 1.002263 0.391982 0.428234 0.108 Uiso 0.169(8) 1 calc R U P A 2
H56C H 0.921108 0.384406 0.429054 0.108 Uiso 0.169(8) 1 calc R U P A 2
C55 C 1.0060(8) 0.5295(9) 0.4198(9) 0.067(6) Uani 0.169(8) 1 d D U P A 2
H55A H 0.990229 0.567248 0.401668 0.100 Uiso 0.169(8) 1 calc R U P A 2
H55B H 1.049004 0.515305 0.404363 0.100 Uiso 0.169(8) 1 calc R U P A 2
H55C H 1.013165 0.539148 0.456651 0.100 Uiso 0.169(8) 1 calc R U P A 2
H H 0.570(2) 0.451(2) 0.5139(18) 0.100 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C49 3.082(3) 5_666 ?
K1 C9 3.106(2) . ?
K1 C27 3.141(2) 5_666 ?
K1 C17 3.180(2) . ?
K1 C28 3.217(2) 5_666 ?
K1 C16 3.241(2) . ?
K1 N1 3.2637(19) . ?
K1 N2 3.2995(19) 5_666 ?
K1 O1 3.3353(17) 5_666 ?
K1 O1 3.3454(16) . ?
K1 C7 3.395(2) . ?
K1 C47 3.496(2) 5_666 ?
K1 H 2.59(4) . ?
Mg1 O2 2.0432(17) . ?
Mg1 O1 2.0885(16) . ?
Mg1 N2 2.1175(19) . ?
Mg1 N1 2.1200(19) . ?
Mg1 H 1.83(4) . ?
O1 C16 1.390(2) . ?
O1 C28 1.391(2) . ?
O2 C53 1.426(3) . ?
O2 C50 1.451(3) . ?
N1 C17 1.376(3) . ?
N1 C1 1.428(3) . ?
N2 C27 1.373(3) . ?
N2 C35 1.422(3) . ?
C7 C2 1.523(3) . ?
C7 C9 1.533(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1.0000 . ?
C28 C23 1.380(3) . ?
C28 C27 1.418(3) . ?
C27 C26 1.406(3) . ?
C35 C36 1.415(3) . ?
C35 C40 1.417(3) . ?
C23 C24 1.405(3) . ?
C23 C22 1.537(3) . ?
C17 C18 1.405(3) . ?
C17 C16 1.418(3) . ?
C26 C25 1.400(3) . ?
C26 H26 0.9500 . ?
C16 C21 1.375(3) . ?
C21 C20 1.409(3) . ?
C21 C22 1.542(3) . ?
C22 C32 1.536(3) . ?
C22 C31 1.542(3) . ?
C25 C24 1.389(3) . ?
C25 C34 1.519(3) . ?
C18 C19 1.399(3) . ?
C18 H18 0.9500 . ?
C6 C5 1.396(3) . ?
C6 C1 1.409(3) . ?
C6 C13 1.526(3) . ?
C39 C38 1.385(3) . ?
C39 C40 1.398(3) . ?
C39 H39 0.9500 . ?
C40 C47 1.519(3) . ?
C38 C37 1.389(3) . ?
C38 C44 1.525(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.389(3) . ?
C20 C19 1.387(3) . ?
C20 H20 0.9500 . ?
C36 C37 1.392(3) . ?
C36 C41 1.530(3) . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?
C5 C4 1.389(3) . ?
C5 H5 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C47 C48 1.527(3) . ?
C47 C49 1.533(3) . ?
C47 H47 1.0000 . ?
C19 C30 1.518(3) . ?
C13 C15 1.520(4) . ?
C13 C14 1.530(4) . ?
C13 H13 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C34 C33 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C4 C54 1.516(7) . ?
C4 C10 1.518(4) . ?
C30 C29 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C44 C46 1.516(4) . ?
C44 C45 1.525(4) . ?
C44 H44 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C41 C42 1.527(4) . ?
C41 C43 1.530(4) . ?
C41 H41 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C10 C12 1.510(5) . ?
C10 C11 1.522(5) . ?
C10 H10 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 C52 1.566(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 C51 1.480(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C52 C51 1.488(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C59 C58 1.514(5) . ?
C59 C60 1.534(5) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.498(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C57 C58 1.494(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C61 C62 1.477(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C54 C55 1.552(10) . ?
C54 C56 1.557(10) . ?
C54 H54 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?

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
C49 K1 C9 78.70(6) 5_666 . ?
C49 K1 C27 78.06(6) 5_666 5_666 ?
C9 K1 C27 94.56(6) . 5_666 ?
C49 K1 C17 91.34(6) 5_666 . ?
C9 K1 C17 73.83(6) . . ?
C27 K1 C17 165.75(6) 5_666 . ?
C49 K1 C28 103.76(6) 5_666 5_666 ?
C9 K1 C28 100.53(6) . 5_666 ?
C27 K1 C28 25.73(5) 5_666 5_666 ?
C17 K1 C28 162.68(6) . 5_666 ?
C49 K1 C16 94.24(6) 5_666 . ?
C9 K1 C16 99.22(6) . . ?
C27 K1 C16 162.61(6) 5_666 . ?
C17 K1 C16 25.49(5) . . ?
C28 K1 C16 155.47(5) 5_666 . ?
C49 K1 N1 110.77(6) 5_666 . ?
C9 K1 N1 65.18(5) . . ?
C27 K1 N1 154.42(5) 5_666 . ?
C17 K1 N1 24.61(5) . . ?
C28 K1 N1 138.16(5) 5_666 . ?
C16 K1 N1 42.96(5) . . ?
C49 K1 N2 66.41(5) 5_666 5_666 ?
C9 K1 N2 111.64(5) . 5_666 ?
C27 K1 N2 24.47(5) 5_666 5_666 ?
C17 K1 N2 154.40(5) . 5_666 ?
C28 K1 N2 42.93(5) 5_666 5_666 ?
C16 K1 N2 138.21(5) . 5_666 ?
N1 K1 N2 176.41(5) . 5_666 ?
C49 K1 O1 111.86(5) 5_666 5_666 ?
C9 K1 O1 124.16(5) . 5_666 ?
C27 K1 O1 41.93(5) 5_666 5_666 ?
C17 K1 O1 152.20(5) . 5_666 ?
C28 K1 O1 24.42(4) 5_666 5_666 ?
C16 K1 O1 132.11(5) . 5_666 ?
N1 K1 O1 137.37(4) . 5_666 ?
N2 K1 O1 45.52(4) 5_666 5_666 ?
C49 K1 O1 117.09(6) 5_666 . ?
C9 K1 O1 110.36(5) . . ?
C27 K1 O1 152.54(5) 5_666 . ?
C17 K1 O1 41.55(5) . . ?
C28 K1 O1 132.26(5) 5_666 . ?
C16 K1 O1 24.30(4) . . ?
N1 K1 O1 45.39(4) . . ?
N2 K1 O1 137.54(4) 5_666 . ?
O1 K1 O1 111.40(3) 5_666 . ?
C49 K1 C7 105.28(6) 5_666 . ?
C9 K1 C7 26.81(5) . . ?
C27 K1 C7 103.29(5) 5_666 . ?
C17 K1 C7 70.08(5) . . ?
C28 K1 C7 97.34(5) 5_666 . ?
C16 K1 C7 93.75(5) . . ?
N1 K1 C7 51.63(5) . . ?
N2 K1 C7 126.28(5) 5_666 . ?
O1 K1 C7 115.33(5) 5_666 . ?
O1 K1 C7 94.80(5) . . ?
C49 K1 C47 25.99(6) 5_666 5_666 ?
C9 K1 C47 103.98(6) . 5_666 ?
C27 K1 C47 70.24(5) 5_666 5_666 ?
C17 K1 C47 104.03(6) . 5_666 ?
C28 K1 C47 93.20(5) 5_666 5_666 ?
C16 K1 C47 96.00(5) . 5_666 ?
N1 K1 C47 127.78(5) . 5_666 ?
N2 K1 C47 50.52(5) 5_666 5_666 ?
O1 K1 C47 92.40(5) 5_666 5_666 ?
O1 K1 C47 112.61(5) . 5_666 ?
C7 K1 C47 130.78(5) . 5_666 ?
C49 K1 H 173.0(10) 5_666 . ?
C9 K1 H 100.8(10) . . ?
C27 K1 H 108.9(10) 5_666 . ?
C17 K1 H 81.9(10) . . ?
C28 K1 H 83.2(10) 5_666 . ?
C16 K1 H 78.9(10) . . ?
N1 K1 H 63.2(10) . . ?
N2 K1 H 119.8(10) 5_666 . ?
O1 K1 H 74.3(10) 5_666 . ?
O1 K1 H 56.4(10) . . ?
C7 K1 H 74.0(10) . . ?
C47 K1 H 155.2(10) 5_666 . ?
O2 Mg1 O1 160.43(7) . . ?
O2 Mg1 N2 97.02(7) . . ?
O1 Mg1 N2 75.23(6) . . ?
O2 Mg1 N1 102.30(7) . . ?
O1 Mg1 N1 74.63(7) . . ?
N2 Mg1 N1 139.13(8) . . ?
O2 Mg1 K1 126.87(6) . 5_666 ?
O1 Mg1 K1 66.82(5) . 5_666 ?
N2 Mg1 K1 65.66(5) . 5_666 ?
N1 Mg1 K1 123.99(5) . 5_666 ?
O2 Mg1 K1 130.05(5) . . ?
O1 Mg1 K1 66.69(4) . . ?
N2 Mg1 K1 125.24(6) . . ?
N1 Mg1 K1 64.26(5) . . ?
K1 Mg1 K1 63.874(19) 5_666 . ?
O2 Mg1 H 105.0(14) . . ?
O1 Mg1 H 94.4(14) . . ?
N2 Mg1 H 105.3(14) . . ?
N1 Mg1 H 103.9(14) . . ?
K1 Mg1 H 44.0(14) 5_666 . ?
K1 Mg1 H 44.0(14) . . ?
C16 O1 C28 118.73(16) . . ?
C16 O1 Mg1 120.13(12) . . ?
C28 O1 Mg1 119.21(12) . . ?
C16 O1 K1 133.27(12) . 5_666 ?
C28 O1 K1 73.04(10) . 5_666 ?
Mg1 O1 K1 78.04(5) . 5_666 ?
C16 O1 K1 73.65(10) . . ?
C28 O1 K1 132.89(12) . . ?
Mg1 O1 K1 78.33(5) . . ?
K1 O1 K1 68.60(3) 5_666 . ?
C53 O2 C50 106.97(19) . . ?
C53 O2 Mg1 127.85(15) . . ?
C50 O2 Mg1 124.41(15) . . ?
C17 N1 C1 117.71(17) . . ?
C17 N1 Mg1 116.51(14) . . ?
C1 N1 Mg1 124.70(13) . . ?
C17 N1 K1 74.29(11) . . ?
C1 N1 K1 124.78(12) . . ?
Mg1 N1 K1 79.93(6) . . ?
C27 N2 C35 117.20(17) . . ?
C27 N2 Mg1 115.55(13) . . ?
C35 N2 Mg1 127.00(14) . . ?
C27 N2 K1 71.29(11) . 5_666 ?
C35 N2 K1 123.30(13) . 5_666 ?
Mg1 N2 K1 78.56(6) . 5_666 ?
C2 C7 C9 109.35(18) . . ?
C2 C7 C8 114.71(18) . . ?
C9 C7 C8 109.07(18) . . ?
C2 C7 K1 118.80(13) . . ?
C9 C7 K1 66.02(11) . . ?
C8 C7 K1 124.45(13) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
K1 C7 H7 41.9 . . ?
C23 C28 O1 121.90(18) . . ?
C23 C28 C27 126.41(19) . . ?
O1 C28 C27 111.68(18) . . ?
C23 C28 K1 111.93(13) . 5_666 ?
O1 C28 K1 82.54(11) . 5_666 ?
C27 C28 K1 74.12(11) . 5_666 ?
N2 C27 C26 128.10(19) . . ?
N2 C27 C28 117.48(18) . . ?
C26 C27 C28 114.39(19) . . ?
N2 C27 K1 84.25(12) . 5_666 ?
C26 C27 K1 103.03(13) . 5_666 ?
C28 C27 K1 80.15(12) . 5_666 ?
C36 C35 C40 117.91(19) . . ?
C36 C35 N2 121.69(19) . . ?
C40 C35 N2 120.24(18) . . ?
C28 C23 C24 116.01(19) . . ?
C28 C23 C22 121.33(18) . . ?
C24 C23 C22 122.64(19) . . ?
N1 C17 C18 128.3(2) . . ?
N1 C17 C16 117.02(18) . . ?
C18 C17 C16 114.70(19) . . ?
N1 C17 K1 81.10(11) . . ?
C18 C17 K1 108.45(13) . . ?
C16 C17 K1 79.67(12) . . ?
C25 C26 C27 121.4(2) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C21 C16 O1 122.24(18) . . ?
C21 C16 C17 126.30(19) . . ?
O1 C16 C17 111.41(18) . . ?
C21 C16 K1 112.79(13) . . ?
O1 C16 K1 82.05(11) . . ?
C17 C16 K1 74.84(12) . . ?
C16 C21 C20 115.99(19) . . ?
C16 C21 C22 121.11(18) . . ?
C20 C21 C22 122.88(19) . . ?
C32 C22 C23 109.96(17) . . ?
C32 C22 C31 108.68(19) . . ?
C23 C22 C31 109.12(18) . . ?
C32 C22 C21 109.36(18) . . ?
C23 C22 C21 110.27(17) . . ?
C31 C22 C21 109.43(17) . . ?
C24 C25 C26 120.72(19) . . ?
C24 C25 C34 119.5(2) . . ?
C26 C25 C34 119.7(2) . . ?
C19 C18 C17 121.4(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C5 C6 C1 119.4(2) . . ?
C5 C6 C13 118.3(2) . . ?
C1 C6 C13 122.28(19) . . ?
C38 C39 C40 122.5(2) . . ?
C38 C39 H39 118.7 . . ?
C40 C39 H39 118.7 . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 C47 119.66(19) . . ?
C35 C40 C47 120.27(18) . . ?
C39 C38 C37 116.9(2) . . ?
C39 C38 C44 123.7(2) . . ?
C37 C38 C44 119.4(2) . . ?
C6 C1 C2 118.38(19) . . ?
C6 C1 N1 121.42(18) . . ?
C2 C1 N1 119.96(19) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 C7 120.49(19) . . ?
C1 C2 C7 119.73(19) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 C41 117.6(2) . . ?
C35 C36 C41 122.76(19) . . ?
C38 C37 C36 123.1(2) . . ?
C38 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C4 C5 C6 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C9 K1 87.17(12) . . ?
C7 C9 H9A 109.5 . . ?
K1 C9 H9A 60.2 . . ?
C7 C9 H9B 109.5 . . ?
K1 C9 H9B 65.8 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
K1 C9 H9C 163.1 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C40 C47 C48 114.33(19) . . ?
C40 C47 C49 109.19(18) . . ?
C48 C47 C49 109.2(2) . . ?
C40 C47 K1 115.42(13) . 5_666 ?
C48 C47 K1 129.36(14) . 5_666 ?
C49 C47 K1 61.77(12) . 5_666 ?
C40 C47 H47 108.0 . . ?
C48 C47 H47 108.0 . . ?
C49 C47 H47 108.0 . . ?
K1 C47 H47 46.8 5_666 . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 C30 120.6(2) . . ?
C18 C19 C30 118.9(2) . . ?
C15 C13 C6 111.5(2) . . ?
C15 C13 C14 110.5(2) . . ?
C6 C13 C14 111.1(2) . . ?
C15 C13 H13 107.8 . . ?
C6 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
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 . . ?
C2 C3 C4 122.4(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C34 C33 113.4(2) . . ?
C25 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C25 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C54 121.0(5) . . ?
C3 C4 C54 121.5(6) . . ?
C5 C4 C10 121.3(2) . . ?
C3 C4 C10 121.4(2) . . ?
C29 C30 C19 114.0(2) . . ?
C29 C30 H30A 108.8 . . ?
C19 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C19 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C46 C44 C45 110.6(2) . . ?
C46 C44 C38 113.8(2) . . ?
C45 C44 C38 110.5(2) . . ?
C46 C44 H44 107.2 . . ?
C45 C44 H44 107.2 . . ?
C38 C44 H44 107.2 . . ?
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 . . ?
C47 C49 K1 92.24(13) . 5_666 ?
C47 C49 H49A 109.5 . . ?
K1 C49 H49A 158.1 5_666 . ?
C47 C49 H49B 109.5 . . ?
K1 C49 H49B 63.5 5_666 . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
K1 C49 H49C 58.6 5_666 . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C41 C43 109.2(2) . . ?
C42 C41 C36 110.9(2) . . ?
C43 C41 C36 111.6(2) . . ?
C42 C41 H41 108.3 . . ?
C43 C41 H41 108.3 . . ?
C36 C41 H41 108.3 . . ?
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 . . ?
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 . . ?
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 . . ?
C12 C10 C4 111.0(3) . . ?
C12 C10 C11 106.9(5) . . ?
C4 C10 C11 113.8(3) . . ?
C12 C10 H10 108.3 . . ?
C4 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
O2 C53 C52 103.5(2) . . ?
O2 C53 H53A 111.1 . . ?
C52 C53 H53A 111.1 . . ?
O2 C53 H53B 111.1 . . ?
C52 C53 H53B 111.1 . . ?
H53A C53 H53B 109.0 . . ?
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 . . ?
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 . . ?
O2 C50 C51 103.6(2) . . ?
O2 C50 H50A 111.0 . . ?
C51 C50 H50A 111.0 . . ?
O2 C50 H50B 111.0 . . ?
C51 C50 H50B 111.0 . . ?
H50A C50 H50B 109.0 . . ?
C51 C52 C53 105.6(2) . . ?
C51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
C51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C50 C51 C52 103.7(3) . . ?
C50 C51 H51A 111.0 . . ?
C52 C51 H51A 111.0 . . ?
C50 C51 H51B 111.0 . . ?
C52 C51 H51B 111.0 . . ?
H51A C51 H51B 109.0 . . ?
C58 C59 C60 114.4(3) . . ?
C58 C59 H59A 108.6 . . ?
C60 C59 H59A 108.6 . . ?
C58 C59 H59B 108.6 . . ?
C60 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C61 C60 C59 116.4(3) . . ?
C61 C60 H60A 108.2 . . ?
C59 C60 H60A 108.2 . . ?
C61 C60 H60B 108.2 . . ?
C59 C60 H60B 108.2 . . ?
H60A C60 H60B 107.4 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C57 C58 C59 112.7(3) . . ?
C57 C58 H58A 109.0 . . ?
C59 C58 H58A 109.0 . . ?
C57 C58 H58B 109.0 . . ?
C59 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C62 C61 C60 112.2(4) . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61B 109.2 . . ?
C60 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
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 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4 C54 C55 114.0(10) . . ?
C4 C54 C56 99.0(15) . . ?
C55 C54 C56 123.3(18) . . ?
C4 C54 H54 106.4 . . ?
C55 C54 H54 106.4 . . ?
C56 C54 H54 106.4 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

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
C16 O1 C28 C23 19.3(3) . . . . ?
Mg1 O1 C28 C23 -176.48(15) . . . . ?
K1 O1 C28 C23 -111.24(19) 5_666 . . . ?
K1 O1 C28 C23 -74.8(2) . . . . ?
C16 O1 C28 C27 -159.88(17) . . . . ?
Mg1 O1 C28 C27 4.3(2) . . . . ?
K1 O1 C28 C27 69.57(15) 5_666 . . . ?
K1 O1 C28 C27 106.05(17) . . . . ?
C16 O1 C28 K1 130.55(15) . . . 5_666 ?
Mg1 O1 C28 K1 -65.24(11) . . . 5_666 ?
K1 O1 C28 K1 36.48(14) . . . 5_666 ?
C35 N2 C27 C26 -16.5(3) . . . . ?
Mg1 N2 C27 C26 168.85(17) . . . . ?
K1 N2 C27 C26 102.1(2) 5_666 . . . ?
C35 N2 C27 C28 165.72(18) . . . . ?
Mg1 N2 C27 C28 -9.0(2) . . . . ?
K1 N2 C27 C28 -75.75(16) 5_666 . . . ?
C35 N2 C27 K1 -118.53(16) . . . 5_666 ?
Mg1 N2 C27 K1 66.79(11) . . . 5_666 ?
C23 C28 C27 N2 -176.0(2) . . . . ?
O1 C28 C27 N2 3.2(3) . . . . ?
K1 C28 C27 N2 78.17(16) 5_666 . . . ?
C23 C28 C27 C26 5.9(3) . . . . ?
O1 C28 C27 C26 -174.95(17) . . . . ?
K1 C28 C27 C26 -99.93(17) 5_666 . . . ?
C23 C28 C27 K1 105.8(2) . . . 5_666 ?
O1 C28 C27 K1 -75.02(15) . . . 5_666 ?
C27 N2 C35 C36 -66.1(3) . . . . ?
Mg1 N2 C35 C36 107.9(2) . . . . ?
K1 N2 C35 C36 -150.70(16) 5_666 . . . ?
C27 N2 C35 C40 118.5(2) . . . . ?
Mg1 N2 C35 C40 -67.5(2) . . . . ?
K1 N2 C35 C40 33.9(2) 5_666 . . . ?
O1 C28 C23 C24 176.32(18) . . . . ?
C27 C28 C23 C24 -4.6(3) . . . . ?
K1 C28 C23 C24 81.41(19) 5_666 . . . ?
O1 C28 C23 C22 -2.2(3) . . . . ?
C27 C28 C23 C22 176.84(19) . . . . ?
K1 C28 C23 C22 -97.15(19) 5_666 . . . ?
C1 N1 C17 C18 14.9(3) . . . . ?
Mg1 N1 C17 C18 -176.45(18) . . . . ?
K1 N1 C17 C18 -106.5(2) . . . . ?
C1 N1 C17 C16 -165.04(18) . . . . ?
Mg1 N1 C17 C16 3.6(2) . . . . ?
K1 N1 C17 C16 73.52(17) . . . . ?
C1 N1 C17 K1 121.43(16) . . . . ?
Mg1 N1 C17 K1 -69.93(11) . . . . ?
N2 C27 C26 C25 179.4(2) . . . . ?
C28 C27 C26 C25 -2.7(3) . . . . ?
K1 C27 C26 C25 -87.7(2) 5_666 . . . ?
C28 O1 C16 C21 -18.4(3) . . . . ?
Mg1 O1 C16 C21 177.52(15) . . . . ?
K1 O1 C16 C21 75.0(2) 5_666 . . . ?
K1 O1 C16 C21 112.0(2) . . . . ?
C28 O1 C16 C17 159.38(17) . . . . ?
Mg1 O1 C16 C17 -4.7(2) . . . . ?
K1 O1 C16 C17 -107.24(18) 5_666 . . . ?
K1 O1 C16 C17 -70.23(15) . . . . ?
C28 O1 C16 K1 -130.39(15) . . . . ?
Mg1 O1 C16 K1 65.54(11) . . . . ?
K1 O1 C16 K1 -37.01(13) 5_666 . . . ?
N1 C17 C16 C21 178.2(2) . . . . ?
C18 C17 C16 C21 -1.7(3) . . . . ?
K1 C17 C16 C21 -107.4(2) . . . . ?
N1 C17 C16 O1 0.6(3) . . . . ?
C18 C17 C16 O1 -179.40(17) . . . . ?
K1 C17 C16 O1 74.93(14) . . . . ?
N1 C17 C16 K1 -74.37(16) . . . . ?
C18 C17 C16 K1 105.67(17) . . . . ?
O1 C16 C21 C20 179.05(18) . . . . ?
C17 C16 C21 C20 1.6(3) . . . . ?
K1 C16 C21 C20 -85.9(2) . . . . ?
O1 C16 C21 C22 0.5(3) . . . . ?
C17 C16 C21 C22 -176.99(19) . . . . ?
K1 C16 C21 C22 95.49(19) . . . . ?
C28 C23 C22 C32 -134.6(2) . . . . ?
C24 C23 C22 C32 47.0(3) . . . . ?
C28 C23 C22 C31 106.3(2) . . . . ?
C24 C23 C22 C31 -72.1(2) . . . . ?
C28 C23 C22 C21 -13.9(3) . . . . ?
C24 C23 C22 C21 167.64(19) . . . . ?
C16 C21 C22 C32 135.8(2) . . . . ?
C20 C21 C22 C32 -42.7(3) . . . . ?
C16 C21 C22 C23 14.8(3) . . . . ?
C20 C21 C22 C23 -163.72(19) . . . . ?
C16 C21 C22 C31 -105.3(2) . . . . ?
C20 C21 C22 C31 76.2(3) . . . . ?
C27 C26 C25 C24 -1.2(3) . . . . ?
C27 C26 C25 C34 179.8(2) . . . . ?
N1 C17 C18 C19 -178.6(2) . . . . ?
C16 C17 C18 C19 1.3(3) . . . . ?
K1 C17 C18 C19 88.2(2) . . . . ?
C38 C39 C40 C35 0.2(3) . . . . ?
C38 C39 C40 C47 -175.7(2) . . . . ?
C36 C35 C40 C39 0.8(3) . . . . ?
N2 C35 C40 C39 176.34(19) . . . . ?
C36 C35 C40 C47 176.61(19) . . . . ?
N2 C35 C40 C47 -7.8(3) . . . . ?
C40 C39 C38 C37 -0.7(3) . . . . ?
C40 C39 C38 C44 177.3(2) . . . . ?
C5 C6 C1 C2 -2.8(3) . . . . ?
C13 C6 C1 C2 179.7(2) . . . . ?
C5 C6 C1 N1 171.5(2) . . . . ?
C13 C6 C1 N1 -6.0(3) . . . . ?
C17 N1 C1 C6 69.1(3) . . . . ?
Mg1 N1 C1 C6 -98.6(2) . . . . ?
K1 N1 C1 C6 158.62(15) . . . . ?
C17 N1 C1 C2 -116.7(2) . . . . ?
Mg1 N1 C1 C2 75.7(2) . . . . ?
K1 N1 C1 C2 -27.2(2) . . . . ?
C6 C1 C2 C3 3.5(3) . . . . ?
N1 C1 C2 C3 -170.90(19) . . . . ?
C6 C1 C2 C7 -173.77(19) . . . . ?
N1 C1 C2 C7 11.8(3) . . . . ?
C9 C7 C2 C3 -97.5(2) . . . . ?
C8 C7 C2 C3 25.4(3) . . . . ?
K1 C7 C2 C3 -170.12(16) . . . . ?
C9 C7 C2 C1 79.7(2) . . . . ?
C8 C7 C2 C1 -157.4(2) . . . . ?
K1 C7 C2 C1 7.1(2) . . . . ?
C16 C21 C20 C19 -1.1(3) . . . . ?
C22 C21 C20 C19 177.5(2) . . . . ?
C40 C35 C36 C37 -1.2(3) . . . . ?
N2 C35 C36 C37 -176.7(2) . . . . ?
C40 C35 C36 C41 178.1(2) . . . . ?
N2 C35 C36 C41 2.6(3) . . . . ?
C39 C38 C37 C36 0.3(4) . . . . ?
C44 C38 C37 C36 -177.8(2) . . . . ?
C35 C36 C37 C38 0.6(4) . . . . ?
C41 C36 C37 C38 -178.7(2) . . . . ?
C26 C25 C24 C23 2.7(3) . . . . ?
C34 C25 C24 C23 -178.3(2) . . . . ?
C28 C23 C24 C25 0.1(3) . . . . ?
C22 C23 C24 C25 178.6(2) . . . . ?
C1 C6 C5 C4 -0.2(3) . . . . ?
C13 C6 C5 C4 177.4(2) . . . . ?
C2 C7 C9 K1 -113.75(15) . . . . ?
C8 C7 C9 K1 120.09(15) . . . . ?
C39 C40 C47 C48 -32.1(3) . . . . ?
C35 C40 C47 C48 152.0(2) . . . . ?
C39 C40 C47 C49 90.5(2) . . . . ?
C35 C40 C47 C49 -85.3(2) . . . . ?
C39 C40 C47 K1 157.63(16) . . . 5_666 ?
C35 C40 C47 K1 -18.2(2) . . . 5_666 ?
C21 C20 C19 C18 0.9(3) . . . . ?
C21 C20 C19 C30 -178.3(2) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C17 C18 C19 C30 178.2(2) . . . . ?
C5 C6 C13 C15 61.2(3) . . . . ?
C1 C6 C13 C15 -121.2(2) . . . . ?
C5 C6 C13 C14 -62.5(3) . . . . ?
C1 C6 C13 C14 115.0(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C7 C2 C3 C4 176.0(2) . . . . ?
C24 C25 C34 C33 -76.5(3) . . . . ?
C26 C25 C34 C33 102.5(3) . . . . ?
C6 C5 C4 C3 2.5(4) . . . . ?
C6 C5 C4 C54 176.0(13) . . . . ?
C6 C5 C4 C10 -175.7(3) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
C2 C3 C4 C54 -175.2(13) . . . . ?
C2 C3 C4 C10 176.5(3) . . . . ?
C20 C19 C30 C29 -93.2(3) . . . . ?
C18 C19 C30 C29 87.6(3) . . . . ?
C39 C38 C44 C46 18.3(3) . . . . ?
C37 C38 C44 C46 -163.8(2) . . . . ?
C39 C38 C44 C45 -106.9(3) . . . . ?
C37 C38 C44 C45 71.0(3) . . . . ?
C40 C47 C49 K1 109.21(15) . . . 5_666 ?
C48 C47 C49 K1 -125.12(15) . . . 5_666 ?
C37 C36 C41 C42 -63.6(3) . . . . ?
C35 C36 C41 C42 117.1(2) . . . . ?
C37 C36 C41 C43 58.5(3) . . . . ?
C35 C36 C41 C43 -120.8(2) . . . . ?
C5 C4 C10 C12 -101.7(4) . . . . ?
C3 C4 C10 C12 80.1(4) . . . . ?
C5 C4 C10 C11 137.7(5) . . . . ?
C3 C4 C10 C11 -40.5(6) . . . . ?
C50 O2 C53 C52 -28.8(3) . . . . ?
Mg1 O2 C53 C52 141.4(2) . . . . ?
C53 O2 C50 C51 42.0(3) . . . . ?
Mg1 O2 C50 C51 -128.7(2) . . . . ?
O2 C53 C52 C51 5.5(3) . . . . ?
O2 C50 C51 C52 -36.5(3) . . . . ?
C53 C52 C51 C50 19.0(3) . . . . ?
C58 C59 C60 C61 166.1(3) . . . . ?
C60 C59 C58 C57 -167.7(3) . . . . ?
C59 C60 C61 C62 62.6(4) . . . . ?
C5 C4 C54 C55 -21(3) . . . . ?
C3 C4 C54 C55 152.0(14) . . . . ?
C5 C4 C54 C56 111.6(12) . . . . ?
C3 C4 C54 C56 -75.3(16) . . . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075



# start Validation Reply Form
_vrf_TYPE047_seeded              
;
PROBLEM: _exptl_absorpt_correction_T_min is not of type numb.
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_TYPE048_seeded              
;
PROBLEM: _exptl_absorpt_correction_T_max is not of type numb.
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT058_seeded              
;
PROBLEM: Maximum Transmission Factor Missing ............          ?       
RESPONSE: The maximum transmission factor is not reported by 
the processing software, XDS.
;
_vrf_PLAT059_seeded              
;
PROBLEM: Minimum Transmission Factor Missing ............          ?       
RESPONSE: The minimum transmission factor is not reported by 
the processing software, XDS.
;
# end Validation Reply Form
