#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:05:37 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289333 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132515.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7132515
loop_
_publ_author_name
'Mondal, Rahul'
'Evans, Matthew J.'
'Nguyen, Dat T.'
'Rajeshkumar, Thayalan'
'Maron, Laurent'
'Jones, Cameron'
_publ_section_title
;
 Steric control of Mg-Mg bond formation vs. N₂
 activation in the reduction of bulky magnesium diamide complexes.
;
_journal_issue                   8
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1016
_journal_page_last               1019
_journal_paper_doi               10.1039/d3cc05787a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C98 H134 K2 Mg2 N4 O2, C6 H14'
_chemical_formula_sum            'C104 H148 K2 Mg2 N4 O2'
_chemical_formula_weight         1613.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     fmap
_audit_creation_date             2023-10-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.877(2)
_cell_angle_beta                 90.703(2)
_cell_angle_gamma                106.972(2)
_cell_formula_units_Z            2
_cell_length_a                   16.5142(3)
_cell_length_b                   16.8828(3)
_cell_length_c                   17.9517(3)
_cell_measurement_reflns_used    19482
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      79.1990
_cell_measurement_theta_min      4.4380
_cell_volume                     4785.76(15)
_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)'
_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_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_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_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_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
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.077
_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_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0825
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13814
_reflns_number_total             16821
_reflns_threshold_expression     'I > 2σ(I)'
_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)
;
_cod_data_source_file            d3cc05787a2.cif
_cod_data_source_block           cj1632
_cod_depositor_comments
'Adding full bibliography for 7132515--7132520.cif.'
_cod_database_code               7132515
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_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_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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_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) . . . . ?
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
