#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:18:04 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302630 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719147.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_7719147
loop_
_publ_author_name
'Yang, Wenbang'
'White, Andrew J. P.'
'Crimmin, Mark R.'
_publ_section_title
;
 Homocoupling of C₁ building blocks by a heterometallic Mg-Al
 complex.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11828
_journal_page_last               11832
_journal_paper_doi               10.1039/d5dt01351h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C90 H124 Al2 Mg N6 O3, 3.5(C5 H12)'
_chemical_formula_sum            'C107.5 H166 Al2 Mg N6 O3'
_chemical_formula_weight         1668.72
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-27 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                91.397(4)
_cell_angle_beta                 95.832(3)
_cell_angle_gamma                102.381(5)
_cell_formula_units_Z            4
_cell_length_a                   12.3932(6)
_cell_length_b                   23.4188(15)
_cell_length_c                   37.5929(11)
_cell_measurement_reflns_used    3733
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.4080
_cell_measurement_theta_min      3.7580
_cell_volume                     10589.9(9)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2023)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1885
_diffrn_reflns_av_unetI/netI     0.2762
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            61282
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.016
_diffrn_reflns_theta_min         3.550
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_description       'platy shards'
_exptl_crystal_F_000             3660
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.024
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.000105(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1912
_refine_ls_number_reflns         40295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.2620
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.2466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9186
_reflns_number_total             40295
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01351h3.cif
_cod_data_source_block           4b
_cod_depositor_comments
'Adding full bibliography for 7719144--7719147.cif.'
_cod_original_cell_volume        10589.8(10)
_cod_original_formula_sum        'C107.50 H166 Al2 Mg N6 O3'
_cod_database_code               7719147
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1A Al 0.09698(14) 0.82357(9) 0.58675(5) 0.0663(5) Uani 1 1 d . . . . .
H1A H -0.025(3) 0.8228(17) 0.5821(10) 0.051(13) Uiso 1 1 d . . . . .
Al2A Al 0.34204(15) 0.75628(9) 0.45166(5) 0.0724(6) Uani 1 1 d . . . . .
H2A H 0.384(3) 0.8336(18) 0.4640(10) 0.058(14) Uiso 1 1 d . . . . .
Mg1A Mg 0.42008(15) 0.72896(9) 0.63024(5) 0.0645(6) Uani 1 1 d . . . . .
N1A N 0.1484(4) 0.7912(2) 0.62775(12) 0.0652(14) Uani 1 1 d . . . . .
C1A C 0.2616(5) 0.8062(3) 0.64028(16) 0.0641(17) Uani 1 1 d . . . . .
C2A C 0.3251(5) 0.8598(3) 0.62911(15) 0.0658(18) Uani 1 1 d . . . . .
H2C H 0.402778 0.865997 0.636014 0.079 Uiso 1 1 calc R U . . .
C3A C 0.2930(5) 0.9042(3) 0.60996(17) 0.0718(19) Uani 1 1 d . . . . .
N3A N 0.1879(4) 0.8972(2) 0.59160(13) 0.0628(14) Uani 1 1 d . . . . .
C4A C 0.3156(4) 0.7713(3) 0.66258(15) 0.0665(18) Uani 1 1 d . . . . .
H4A H 0.260077 0.741066 0.672782 0.080 Uiso 1 1 calc R U . . .
H4B H 0.362726 0.795756 0.682572 0.080 Uiso 1 1 calc R U . . .
C5A C 0.3734(5) 0.9623(3) 0.60914(16) 0.078(2) Uani 1 1 d . . . . .
H5A H 0.340823 0.993430 0.618523 0.117 Uiso 1 1 calc R U . . .
H5B H 0.388805 0.969897 0.584429 0.117 Uiso 1 1 calc R U . . .
H5C H 0.442783 0.961426 0.623927 0.117 Uiso 1 1 calc R U . . .
C6A C 0.0789(5) 0.7503(3) 0.64950(18) 0.0657(18) Uani 1 1 d . . . . .
C7A C 0.0678(5) 0.7699(3) 0.6847(2) 0.0735(19) Uani 1 1 d . . . . .
C8A C -0.0002(6) 0.7335(4) 0.70594(18) 0.082(2) Uani 1 1 d . . . . .
H8A H -0.009222 0.746422 0.729391 0.098 Uiso 1 1 calc R U . . .
C9A C -0.0549(6) 0.6777(4) 0.6922(2) 0.089(2) Uani 1 1 d . . . . .
H9A H -0.098576 0.651933 0.707008 0.106 Uiso 1 1 calc R U . . .
C10A C -0.0469(5) 0.6592(3) 0.65763(19) 0.079(2) Uani 1 1 d . . . . .
H10A H -0.087828 0.621762 0.648531 0.095 Uiso 1 1 calc R U . . .
C11A C 0.0211(5) 0.6951(3) 0.63586(18) 0.0637(17) Uani 1 1 d . . . . .
C12A C 0.1230(5) 0.8314(3) 0.70082(17) 0.084(2) Uani 1 1 d . . . . .
H12A H 0.171184 0.852127 0.683240 0.101 Uiso 1 1 calc R U . . .
C13A C 0.0339(5) 0.8675(3) 0.70749(18) 0.108(3) Uani 1 1 d . . . . .
H13A H -0.015136 0.867431 0.685323 0.162 Uiso 1 1 calc R U . . .
H13B H 0.071046 0.907810 0.715110 0.162 Uiso 1 1 calc R U . . .
H13C H -0.010127 0.849761 0.726217 0.162 Uiso 1 1 calc R U . . .
C14A C 0.1978(5) 0.8282(3) 0.73613(16) 0.103(2) Uani 1 1 d . . . . .
H14A H 0.239004 0.867700 0.744241 0.154 Uiso 1 1 calc R U . . .
H14B H 0.250309 0.803533 0.731942 0.154 Uiso 1 1 calc R U . . .
H14C H 0.151285 0.811462 0.754498 0.154 Uiso 1 1 calc R U . . .
C15A C 0.0277(5) 0.6740(3) 0.59837(17) 0.0739(19) Uani 1 1 d . . . . .
H15A H 0.084437 0.703807 0.587813 0.089 Uiso 1 1 calc R U . . .
C16A C 0.0647(5) 0.6162(3) 0.59732(18) 0.106(3) Uani 1 1 d . . . . .
H16A H 0.136823 0.620558 0.611655 0.160 Uiso 1 1 calc R U . . .
H16B H 0.071416 0.604886 0.572509 0.160 Uiso 1 1 calc R U . . .
H16C H 0.009677 0.585898 0.607123 0.160 Uiso 1 1 calc R U . . .
C17A C -0.0843(5) 0.6679(3) 0.57466(16) 0.096(2) Uani 1 1 d . . . . .
H17A H -0.142495 0.640453 0.585150 0.145 Uiso 1 1 calc R U . . .
H17B H -0.077283 0.653173 0.550569 0.145 Uiso 1 1 calc R U . . .
H17C H -0.103894 0.706213 0.573269 0.145 Uiso 1 1 calc R U . . .
C18A C 0.1581(5) 0.9477(3) 0.57424(19) 0.0700(19) Uani 1 1 d . . . . .
C19A C 0.1813(5) 0.9578(3) 0.53885(18) 0.0691(18) Uani 1 1 d . . . . .
C20A C 0.1438(5) 1.0038(3) 0.52279(18) 0.079(2) Uani 1 1 d . . . . .
H20A H 0.159459 1.012763 0.499093 0.095 Uiso 1 1 calc R U . . .
C21A C 0.0841(5) 1.0367(3) 0.5406(2) 0.084(2) Uani 1 1 d . . . . .
H21A H 0.058604 1.067571 0.528860 0.101 Uiso 1 1 calc R U . . .
C22A C 0.0614(5) 1.0257(3) 0.5748(2) 0.080(2) Uani 1 1 d . . . . .
H22A H 0.020940 1.049148 0.586624 0.096 Uiso 1 1 calc R U . . .
C23A C 0.0967(5) 0.9807(3) 0.59238(19) 0.0745(19) Uani 1 1 d . . . . .
C24A C 0.2420(5) 0.9205(3) 0.51785(17) 0.0743(19) Uani 1 1 d . . . . .
H24A H 0.268822 0.892293 0.534230 0.089 Uiso 1 1 calc R U . . .
C25A C 0.3440(5) 0.9597(3) 0.50290(17) 0.091(2) Uani 1 1 d . . . . .
H25A H 0.384211 0.934951 0.490501 0.137 Uiso 1 1 calc R U . . .
H25B H 0.393568 0.982309 0.522717 0.137 Uiso 1 1 calc R U . . .
H25C H 0.318390 0.986595 0.486081 0.137 Uiso 1 1 calc R U . . .
C26A C 0.1632(5) 0.8856(3) 0.48638(16) 0.086(2) Uani 1 1 d . . . . .
H26A H 0.094143 0.865228 0.495208 0.128 Uiso 1 1 calc R U . . .
H26B H 0.199317 0.856894 0.475858 0.128 Uiso 1 1 calc R U . . .
H26C H 0.146266 0.912532 0.468147 0.128 Uiso 1 1 calc R U . . .
C27A C 0.0728(5) 0.9708(3) 0.63086(19) 0.081(2) Uani 1 1 d . . . . .
H27A H 0.098578 0.934981 0.638604 0.098 Uiso 1 1 calc R U . . .
C28A C -0.0505(5) 0.9615(3) 0.63487(19) 0.110(3) Uani 1 1 d . . . . .
H28A H -0.078092 0.995560 0.626450 0.165 Uiso 1 1 calc R U . . .
H28B H -0.062058 0.956490 0.660109 0.165 Uiso 1 1 calc R U . . .
H28C H -0.090970 0.926405 0.620621 0.165 Uiso 1 1 calc R U . . .
C29A C 0.1346(6) 1.0228(3) 0.65651(18) 0.123(3) Uani 1 1 d . . . . .
H29A H 0.214896 1.027886 0.655850 0.184 Uiso 1 1 calc R U . . .
H29B H 0.116392 1.014976 0.680941 0.184 Uiso 1 1 calc R U . . .
H29C H 0.111574 1.058617 0.649003 0.184 Uiso 1 1 calc R U . . .
N31A N 0.4585(4) 0.7245(2) 0.43667(13) 0.0658(14) Uani 1 1 d . . . . .
C31A C 0.4500(6) 0.6899(3) 0.40704(18) 0.083(2) Uani 1 1 d . . . . .
C32A C 0.3518(5) 0.6759(3) 0.38352(17) 0.088(2) Uani 1 1 d . . . . .
H32A H 0.350302 0.647607 0.364806 0.106 Uiso 1 1 calc R U . . .
C33A C 0.2563(5) 0.6979(3) 0.38402(19) 0.083(2) Uani 1 1 d . . . . .
N33A N 0.2397(4) 0.7332(2) 0.41047(13) 0.0685(15) Uani 1 1 d . . . . .
C34A C 0.5492(5) 0.6674(3) 0.39792(17) 0.108(3) Uani 1 1 d . . . . .
H34A H 0.524564 0.627538 0.387288 0.163 Uiso 1 1 calc R U . . .
H34B H 0.599643 0.667248 0.419731 0.163 Uiso 1 1 calc R U . . .
H34C H 0.588076 0.692870 0.380787 0.163 Uiso 1 1 calc R U . . .
C35A C 0.1703(5) 0.6823(3) 0.35170(16) 0.106(3) Uani 1 1 d . . . . .
H35A H 0.151049 0.718127 0.342561 0.160 Uiso 1 1 calc R U . . .
H35B H 0.103505 0.656229 0.358610 0.160 Uiso 1 1 calc R U . . .
H35C H 0.200572 0.662597 0.333008 0.160 Uiso 1 1 calc R U . . .
C36A C 0.5712(5) 0.7482(3) 0.45407(17) 0.0649(18) Uani 1 1 d . . . . .
C37A C 0.6312(5) 0.8005(3) 0.44156(19) 0.079(2) Uani 1 1 d . . . . .
C38A C 0.7408(6) 0.8213(3) 0.4574(2) 0.098(2) Uani 1 1 d . . . . .
H38A H 0.783999 0.855747 0.448934 0.117 Uiso 1 1 calc R U . . .
C39A C 0.7875(6) 0.7939(4) 0.4844(2) 0.096(3) Uani 1 1 d . . . . .
H39A H 0.861683 0.809367 0.494685 0.115 Uiso 1 1 calc R U . . .
C40A C 0.7251(6) 0.7426(3) 0.49703(18) 0.084(2) Uani 1 1 d . . . . .
H40A H 0.757632 0.723378 0.515879 0.100 Uiso 1 1 calc R U . . .
C41A C 0.6145(5) 0.7191(3) 0.48210(18) 0.077(2) Uani 1 1 d . . . . .
C42A C 0.5835(6) 0.8341(4) 0.4119(2) 0.098(3) Uani 1 1 d . . . . .
H42A H 0.503430 0.814937 0.405614 0.118 Uiso 1 1 calc R U . . .
C43A C 0.5902(6) 0.8971(3) 0.4254(2) 0.148(4) Uani 1 1 d . . . . .
H43A H 0.668209 0.916753 0.431639 0.221 Uiso 1 1 calc R U . . .
H43B H 0.550076 0.896805 0.446530 0.221 Uiso 1 1 calc R U . . .
H43C H 0.556563 0.917957 0.406493 0.221 Uiso 1 1 calc R U . . .
C44A C 0.6433(7) 0.8317(4) 0.3786(2) 0.173(5) Uani 1 1 d . . . . .
H44A H 0.623055 0.791976 0.367618 0.260 Uiso 1 1 calc R U . . .
H44B H 0.723804 0.842561 0.385254 0.260 Uiso 1 1 calc R U . . .
H44C H 0.621383 0.859168 0.361449 0.260 Uiso 1 1 calc R U . . .
C45A C 0.5481(6) 0.6651(3) 0.4984(2) 0.092(2) Uani 1 1 d . . . . .
H45A H 0.471424 0.654889 0.485445 0.110 Uiso 1 1 calc R U . . .
C46A C 0.6017(8) 0.6123(3) 0.4957(2) 0.158(4) Uani 1 1 d . . . . .
H46A H 0.556223 0.578746 0.506247 0.238 Uiso 1 1 calc R U . . .
H46B H 0.676364 0.621662 0.508757 0.238 Uiso 1 1 calc R U . . .
H46C H 0.606649 0.602572 0.470541 0.238 Uiso 1 1 calc R U . . .
C47A C 0.5402(6) 0.6771(3) 0.53818(18) 0.123(3) Uani 1 1 d . . . . .
H47A H 0.614433 0.683585 0.551417 0.185 Uiso 1 1 calc R U . . .
H47B H 0.491544 0.643354 0.547444 0.185 Uiso 1 1 calc R U . . .
H47C H 0.509521 0.711936 0.541147 0.185 Uiso 1 1 calc R U . . .
C48A C 0.1425(6) 0.7582(3) 0.40745(17) 0.074(2) Uani 1 1 d . . . . .
C49A C 0.0472(6) 0.7317(3) 0.42232(17) 0.0725(19) Uani 1 1 d . . . . .
C50A C -0.0419(5) 0.7616(3) 0.42010(18) 0.087(2) Uani 1 1 d . . . . .
H50A H -0.108461 0.745139 0.430035 0.104 Uiso 1 1 calc R U . . .
C51A C -0.0323(7) 0.8144(4) 0.4036(2) 0.099(3) Uani 1 1 d . . . . .
H51A H -0.092859 0.833426 0.402299 0.119 Uiso 1 1 calc R U . . .
C52A C 0.0637(7) 0.8402(3) 0.38893(19) 0.091(2) Uani 1 1 d . . . . .
H52A H 0.067920 0.876593 0.377962 0.110 Uiso 1 1 calc R U . . .
C53A C 0.1540(6) 0.8134(3) 0.39009(18) 0.079(2) Uani 1 1 d . . . . .
C54A C 0.0331(5) 0.6732(3) 0.43950(18) 0.080(2) Uani 1 1 d . . . . .
H54A H 0.106575 0.661717 0.441461 0.096 Uiso 1 1 calc R U . . .
C55A C -0.0517(6) 0.6248(3) 0.41662(17) 0.113(3) Uani 1 1 d . . . . .
H55A H -0.056443 0.587412 0.428129 0.169 Uiso 1 1 calc R U . . .
H55B H -0.027721 0.621552 0.392748 0.169 Uiso 1 1 calc R U . . .
H55C H -0.124893 0.634844 0.414455 0.169 Uiso 1 1 calc R U . . .
C56A C -0.0006(5) 0.6775(3) 0.47719(17) 0.103(3) Uani 1 1 d . . . . .
H56A H -0.077437 0.682465 0.475815 0.155 Uiso 1 1 calc R U . . .
H56B H 0.048779 0.711232 0.490542 0.155 Uiso 1 1 calc R U . . .
H56C H 0.005228 0.641683 0.489446 0.155 Uiso 1 1 calc R U . . .
C57A C 0.2566(7) 0.8436(4) 0.3736(2) 0.107(3) Uani 1 1 d . . . . .
H57A H 0.315530 0.820625 0.378151 0.129 Uiso 1 1 calc R U . . .
C58A C 0.2996(6) 0.9062(3) 0.3922(2) 0.114(3) Uani 1 1 d . . . . .
H58A H 0.245062 0.930127 0.386340 0.170 Uiso 1 1 calc R U . . .
H58B H 0.370595 0.924622 0.383832 0.170 Uiso 1 1 calc R U . . .
H58C H 0.310141 0.902786 0.418242 0.170 Uiso 1 1 calc R U . . .
C59A C 0.2313(8) 0.8477(4) 0.3328(2) 0.185(5) Uani 1 1 d . . . . .
H59A H 0.170302 0.867929 0.327901 0.277 Uiso 1 1 calc R U . . .
H59B H 0.209973 0.808191 0.321414 0.277 Uiso 1 1 calc R U . . .
H59C H 0.297706 0.869518 0.323062 0.277 Uiso 1 1 calc R U . . .
N61A N 0.4569(4) 0.6499(2) 0.64332(12) 0.0606(13) Uani 1 1 d . . . . .
C61A C 0.5602(5) 0.6405(3) 0.64485(16) 0.0720(19) Uani 1 1 d . . . . .
C62A C 0.6521(5) 0.6827(3) 0.63830(16) 0.0720(19) Uani 1 1 d . . . . .
H62A H 0.715791 0.668085 0.634084 0.086 Uiso 1 1 calc R U . . .
C63A C 0.6656(5) 0.7437(3) 0.63693(16) 0.0701(19) Uani 1 1 d . . . . .
N63A N 0.5840(3) 0.7721(2) 0.63762(12) 0.0601(13) Uani 1 1 d . . . . .
C64A C 0.5828(5) 0.5802(3) 0.65246(17) 0.090(2) Uani 1 1 d . . . . .
H64A H 0.519548 0.556603 0.662893 0.136 Uiso 1 1 calc R U . . .
H64B H 0.650061 0.584496 0.669310 0.136 Uiso 1 1 calc R U . . .
H64C H 0.593203 0.560791 0.630078 0.136 Uiso 1 1 calc R U . . .
C65A C 0.7850(4) 0.7782(3) 0.63440(17) 0.085(2) Uani 1 1 d . . . . .
H65A H 0.799932 0.778944 0.609290 0.127 Uiso 1 1 calc R U . . .
H65B H 0.837713 0.759213 0.648220 0.127 Uiso 1 1 calc R U . . .
H65C H 0.793328 0.818298 0.644071 0.127 Uiso 1 1 calc R U . . .
C66A C 0.3647(5) 0.6033(3) 0.65017(18) 0.0697(19) Uani 1 1 d . . . . .
C67A C 0.3211(6) 0.6067(3) 0.6824(2) 0.075(2) Uani 1 1 d . . . . .
C68A C 0.2257(6) 0.5648(4) 0.6885(2) 0.102(3) Uani 1 1 d . . . . .
H68A H 0.193269 0.566484 0.710229 0.122 Uiso 1 1 calc R U . . .
C69A C 0.1791(6) 0.5209(4) 0.6623(2) 0.099(3) Uani 1 1 d . . . . .
H69A H 0.113845 0.493082 0.666155 0.119 Uiso 1 1 calc R U . . .
C70A C 0.2253(6) 0.5172(3) 0.6315(2) 0.085(2) Uani 1 1 d . . . . .
H70A H 0.193550 0.485671 0.614619 0.102 Uiso 1 1 calc R U . . .
C71A C 0.3184(6) 0.5584(3) 0.6237(2) 0.0757(19) Uani 1 1 d . . . . .
C72A C 0.3746(6) 0.6530(3) 0.71189(18) 0.084(2) Uani 1 1 d . . . . .
H72A H 0.406808 0.689324 0.699799 0.100 Uiso 1 1 calc R U . . .
C73A C 0.2925(6) 0.6693(3) 0.73659(17) 0.109(3) Uani 1 1 d . . . . .
H73A H 0.226005 0.675276 0.722013 0.164 Uiso 1 1 calc R U . . .
H73B H 0.328007 0.705359 0.750696 0.164 Uiso 1 1 calc R U . . .
H73C H 0.271331 0.637525 0.752725 0.164 Uiso 1 1 calc R U . . .
C74A C 0.4727(6) 0.6340(3) 0.73388(16) 0.111(3) Uani 1 1 d . . . . .
H74A H 0.506116 0.663969 0.752793 0.167 Uiso 1 1 calc R U . . .
H74B H 0.528707 0.629313 0.718070 0.167 Uiso 1 1 calc R U . . .
H74C H 0.445315 0.596733 0.744691 0.167 Uiso 1 1 calc R U . . .
C75A C 0.3653(6) 0.5536(3) 0.5891(2) 0.087(2) Uani 1 1 d . . . . .
H75A H 0.436235 0.583750 0.589919 0.105 Uiso 1 1 calc R U . . .
C76A C 0.3918(6) 0.4922(3) 0.5824(2) 0.125(3) Uani 1 1 d . . . . .
H76A H 0.438730 0.483047 0.603112 0.188 Uiso 1 1 calc R U . . .
H76B H 0.431107 0.492591 0.561000 0.188 Uiso 1 1 calc R U . . .
H76C H 0.322361 0.462406 0.578791 0.188 Uiso 1 1 calc R U . . .
C77A C 0.2848(6) 0.5663(3) 0.55779(18) 0.107(3) Uani 1 1 d . . . . .
H77A H 0.213451 0.538231 0.557170 0.161 Uiso 1 1 calc R U . . .
H77B H 0.316470 0.562549 0.535212 0.161 Uiso 1 1 calc R U . . .
H77C H 0.273403 0.606118 0.561064 0.161 Uiso 1 1 calc R U . . .
C78A C 0.6131(5) 0.8340(3) 0.64389(18) 0.0628(17) Uani 1 1 d . . . . .
C79A C 0.6278(4) 0.8725(3) 0.61610(18) 0.0647(17) Uani 1 1 d . . . . .
C80A C 0.6523(4) 0.9319(3) 0.62459(18) 0.0699(18) Uani 1 1 d . . . . .
H80A H 0.661940 0.958322 0.605786 0.084 Uiso 1 1 calc R U . . .
C81A C 0.6633(5) 0.9545(3) 0.65951(19) 0.0690(18) Uani 1 1 d . . . . .
H81A H 0.682083 0.995632 0.664569 0.083 Uiso 1 1 calc R U . . .
C82A C 0.6467(5) 0.9168(3) 0.68646(18) 0.0736(19) Uani 1 1 d . . . . .
H82A H 0.652372 0.932133 0.710386 0.088 Uiso 1 1 calc R U . . .
C83A C 0.6214(4) 0.8561(3) 0.67974(18) 0.0648(17) Uani 1 1 d . . . . .
C84A C 0.6173(5) 0.8507(3) 0.57721(17) 0.0737(19) Uani 1 1 d . . . . .
H84A H 0.610091 0.807328 0.576897 0.088 Uiso 1 1 calc R U . . .
C85A C 0.7202(5) 0.8775(3) 0.55726(17) 0.100(2) Uani 1 1 d . . . . .
H85A H 0.725510 0.919608 0.555347 0.150 Uiso 1 1 calc R U . . .
H85B H 0.711357 0.858701 0.533243 0.150 Uiso 1 1 calc R U . . .
H85C H 0.787971 0.870797 0.570731 0.150 Uiso 1 1 calc R U . . .
C86A C 0.5121(5) 0.8627(3) 0.55598(16) 0.096(2) Uani 1 1 d . . . . .
H86A H 0.447152 0.846820 0.568401 0.143 Uiso 1 1 calc R U . . .
H86B H 0.502591 0.843824 0.531959 0.143 Uiso 1 1 calc R U . . .
H86C H 0.519609 0.904959 0.554053 0.143 Uiso 1 1 calc R U . . .
C87A C 0.6077(5) 0.8143(3) 0.71060(17) 0.081(2) Uani 1 1 d . . . . .
H87A H 0.561001 0.776007 0.700395 0.097 Uiso 1 1 calc R U . . .
C88A C 0.5473(5) 0.8352(3) 0.74055(16) 0.087(2) Uani 1 1 d . . . . .
H88A H 0.522050 0.802559 0.755677 0.131 Uiso 1 1 calc R U . . .
H88B H 0.483096 0.849466 0.729928 0.131 Uiso 1 1 calc R U . . .
H88C H 0.598368 0.866921 0.755128 0.131 Uiso 1 1 calc R U . . .
C89A C 0.7201(5) 0.8027(3) 0.72623(18) 0.106(3) Uani 1 1 d . . . . .
H89A H 0.767537 0.839168 0.737010 0.158 Uiso 1 1 calc R U . . .
H89B H 0.756291 0.787814 0.707092 0.158 Uiso 1 1 calc R U . . .
H89C H 0.708024 0.773590 0.744556 0.158 Uiso 1 1 calc R U . . .
C91A C 0.2103(5) 0.7612(3) 0.54283(16) 0.0678(18) Uani 1 1 d . . . . .
O91A O 0.1320(3) 0.78896(17) 0.54758(10) 0.0700(12) Uani 1 1 d . . . . .
C92A C 0.2692(5) 0.7363(3) 0.5199(2) 0.074(2) Uani 1 1 d . . . . .
O92A O 0.2856(3) 0.71967(19) 0.48767(11) 0.0771(13) Uani 1 1 d . . . . .
C93A C 0.2971(5) 0.7338(3) 0.55601(19) 0.078(2) Uani 1 1 d . . . . .
O93A O 0.3550(4) 0.7196(2) 0.58178(11) 0.0860(14) Uani 1 1 d . . . . .
Al1B Al 0.05630(16) 0.37893(10) 0.87051(5) 0.0794(7) Uani 1 1 d . . . . .
H1B H -0.061(4) 0.3914(19) 0.8704(11) 0.079(16) Uiso 1 1 d . . . . .
Al2B Al 0.44866(16) 0.60690(10) 0.86256(5) 0.0786(6) Uani 1 1 d . . . . .
H2B H 0.442(4) 0.577(2) 0.9011(13) 0.103(19) Uiso 1 1 d . . . . .
Mg1B Mg 0.36394(17) 0.31800(10) 0.80733(5) 0.0745(7) Uani 1 1 d . . . . .
N1B N 0.0743(4) 0.3147(2) 0.84301(13) 0.0763(16) Uani 1 1 d . . . . .
C1B C 0.1706(5) 0.2942(3) 0.84960(18) 0.079(2) Uani 1 1 d . . . . .
C2B C 0.2317(5) 0.3065(3) 0.88496(17) 0.083(2) Uani 1 1 d . . . . .
H2D H 0.299480 0.293469 0.887929 0.100 Uiso 1 1 calc R U . . .
C3B C 0.2069(5) 0.3340(3) 0.91487(19) 0.081(2) Uani 1 1 d . . . . .
N3B N 0.1219(4) 0.3631(2) 0.91459(12) 0.0726(16) Uani 1 1 d . . . . .
C4B C 0.2117(5) 0.2622(3) 0.82394(16) 0.0755(19) Uani 1 1 d . . . . .
H4C H 0.155329 0.250609 0.802973 0.091 Uiso 1 1 calc R U . . .
H4D H 0.228823 0.226298 0.834305 0.091 Uiso 1 1 calc R U . . .
C5B C 0.2747(5) 0.3297(3) 0.95061(15) 0.092(2) Uani 1 1 d . . . . .
H5D H 0.225810 0.308794 0.967187 0.138 Uiso 1 1 calc R U . . .
H5E H 0.308861 0.369189 0.960762 0.138 Uiso 1 1 calc R U . . .
H5F H 0.332974 0.308514 0.946808 0.138 Uiso 1 1 calc R U . . .
C6B C -0.0084(5) 0.2829(4) 0.81460(19) 0.076(2) Uani 1 1 d . . . . .
C7B C -0.0605(6) 0.2246(4) 0.8205(2) 0.081(2) Uani 1 1 d . . . . .
C8B C -0.1433(6) 0.1942(4) 0.7940(2) 0.099(3) Uani 1 1 d . . . . .
H8B H -0.179541 0.154918 0.797179 0.119 Uiso 1 1 calc R U . . .
C9B C -0.1714(6) 0.2217(4) 0.7634(2) 0.098(3) Uani 1 1 d . . . . .
H9B H -0.226968 0.200849 0.745728 0.118 Uiso 1 1 calc R U . . .
C10B C -0.1217(6) 0.2776(4) 0.75805(19) 0.091(2) Uani 1 1 d . . . . .
H10B H -0.143393 0.295353 0.736837 0.109 Uiso 1 1 calc R U . . .
C11B C -0.0373(6) 0.3102(4) 0.7837(2) 0.082(2) Uani 1 1 d . . . . .
C12B C -0.0362(6) 0.1938(3) 0.8546(2) 0.095(2) Uani 1 1 d . . . . .
H12B H 0.022226 0.221274 0.870803 0.114 Uiso 1 1 calc R U . . .
C13B C -0.1401(6) 0.1763(3) 0.87420(18) 0.115(3) Uani 1 1 d . . . . .
H13D H -0.199322 0.150846 0.858250 0.172 Uiso 1 1 calc R U . . .
H13E H -0.164766 0.211574 0.881316 0.172 Uiso 1 1 calc R U . . .
H13F H -0.122503 0.155443 0.895546 0.172 Uiso 1 1 calc R U . . .
C14B C 0.0080(6) 0.1389(3) 0.8460(2) 0.123(3) Uani 1 1 d . . . . .
H14D H 0.031777 0.122261 0.868410 0.185 Uiso 1 1 calc R U . . .
H14E H 0.071341 0.149601 0.832068 0.185 Uiso 1 1 calc R U . . .
H14F H -0.050980 0.109846 0.832173 0.185 Uiso 1 1 calc R U . . .
C15B C 0.0134(6) 0.3714(4) 0.77602(18) 0.096(3) Uani 1 1 d . . . . .
H15B H 0.079537 0.385002 0.794131 0.116 Uiso 1 1 calc R U . . .
C16B C 0.0547(6) 0.3785(3) 0.73875(18) 0.121(3) Uani 1 1 d . . . . .
H16D H 0.101622 0.350612 0.735018 0.181 Uiso 1 1 calc R U . . .
H16E H 0.097975 0.418494 0.737176 0.181 Uiso 1 1 calc R U . . .
H16F H -0.009193 0.371060 0.720331 0.181 Uiso 1 1 calc R U . . .
C17B C -0.0669(6) 0.4122(3) 0.78060(18) 0.114(3) Uani 1 1 d . . . . .
H17D H -0.130106 0.402086 0.761980 0.171 Uiso 1 1 calc R U . . .
H17E H -0.028010 0.452885 0.778510 0.171 Uiso 1 1 calc R U . . .
H17F H -0.093775 0.407642 0.804223 0.171 Uiso 1 1 calc R U . . .
C18B C 0.0934(6) 0.3843(4) 0.94804(18) 0.076(2) Uani 1 1 d . . . . .
C19B C 0.1480(6) 0.4399(4) 0.96208(17) 0.078(2) Uani 1 1 d . . . . .
C20B C 0.1150(6) 0.4599(3) 0.99393(18) 0.086(2) Uani 1 1 d . . . . .
H20B H 0.152494 0.497250 1.004246 0.103 Uiso 1 1 calc R U . . .
C21B C 0.0298(6) 0.4272(4) 1.0109(2) 0.092(3) Uani 1 1 d . . . . .
H21B H 0.008569 0.442376 1.032105 0.111 Uiso 1 1 calc R U . . .
C22B C -0.0228(6) 0.3736(4) 0.99697(19) 0.090(2) Uani 1 1 d . . . . .
H22B H -0.080946 0.351027 1.008652 0.108 Uiso 1 1 calc R U . . .
C23B C 0.0077(6) 0.3503(4) 0.96494(19) 0.088(2) Uani 1 1 d . . . . .
C24B C 0.2391(6) 0.4804(3) 0.94469(18) 0.086(2) Uani 1 1 d . . . . .
H24B H 0.258120 0.457887 0.924179 0.103 Uiso 1 1 calc R U . . .
C25B C 0.3478(5) 0.5023(3) 0.97070(17) 0.103(3) Uani 1 1 d . . . . .
H25D H 0.333218 0.527747 0.989913 0.155 Uiso 1 1 calc R U . . .
H25E H 0.406009 0.524355 0.957431 0.155 Uiso 1 1 calc R U . . .
H25F H 0.372410 0.468654 0.981036 0.155 Uiso 1 1 calc R U . . .
C26B C 0.1976(5) 0.5337(3) 0.92944(16) 0.093(2) Uani 1 1 d . . . . .
H26D H 0.130386 0.519965 0.912756 0.140 Uiso 1 1 calc R U . . .
H26E H 0.255515 0.557478 0.916817 0.140 Uiso 1 1 calc R U . . .
H26F H 0.180732 0.557457 0.949108 0.140 Uiso 1 1 calc R U . . .
C27B C -0.0527(6) 0.2900(4) 0.9507(2) 0.093(2) Uani 1 1 d . . . . .
H27B H -0.030352 0.283977 0.926286 0.111 Uiso 1 1 calc R U . . .
C28B C -0.1797(5) 0.2809(3) 0.94708(19) 0.124(3) Uani 1 1 d . . . . .
H28D H -0.203250 0.306989 0.929367 0.186 Uiso 1 1 calc R U . . .
H28E H -0.203613 0.289641 0.970275 0.186 Uiso 1 1 calc R U . . .
H28F H -0.213324 0.240125 0.939298 0.186 Uiso 1 1 calc R U . . .
C29B C -0.0211(7) 0.2431(4) 0.9734(2) 0.158(4) Uani 1 1 d . . . . .
H29D H 0.058448 0.244447 0.973185 0.238 Uiso 1 1 calc R U . . .
H29E H -0.063980 0.204767 0.963775 0.238 Uiso 1 1 calc R U . . .
H29F H -0.036992 0.249544 0.997977 0.238 Uiso 1 1 calc R U . . .
N31B N 0.5918(4) 0.6384(3) 0.84915(13) 0.0743(16) Uani 1 1 d . . . . .
C31B C 0.6158(6) 0.6888(4) 0.83392(18) 0.082(2) Uani 1 1 d . . . . .
C32B C 0.5421(6) 0.7247(3) 0.82733(17) 0.088(2) Uani 1 1 d . . . . .
H32B H 0.563863 0.756541 0.812528 0.105 Uiso 1 1 calc R U . . .
C33B C 0.4371(6) 0.7191(4) 0.84034(18) 0.082(2) Uani 1 1 d . . . . .
N33B N 0.3905(4) 0.6740(3) 0.85781(14) 0.0770(17) Uani 1 1 d . . . . .
C34B C 0.7319(5) 0.7109(3) 0.82271(18) 0.108(3) Uani 1 1 d . . . . .
H34D H 0.782315 0.687701 0.833654 0.162 Uiso 1 1 calc R U . . .
H34E H 0.758994 0.752127 0.830686 0.162 Uiso 1 1 calc R U . . .
H34F H 0.728816 0.707135 0.796587 0.162 Uiso 1 1 calc R U . . .
C35B C 0.3818(5) 0.7706(3) 0.83408(17) 0.100(2) Uani 1 1 d . . . . .
H35D H 0.311923 0.757580 0.818533 0.150 Uiso 1 1 calc R U . . .
H35E H 0.431404 0.801316 0.822609 0.150 Uiso 1 1 calc R U . . .
H35F H 0.366589 0.786057 0.857059 0.150 Uiso 1 1 calc R U . . .
C36B C 0.6828(5) 0.6079(3) 0.85940(18) 0.074(2) Uani 1 1 d . . . . .
C37B C 0.7361(6) 0.6189(4) 0.89465(19) 0.092(2) Uani 1 1 d . . . . .
C38B C 0.8229(6) 0.5910(4) 0.90408(19) 0.099(3) Uani 1 1 d . . . . .
H38B H 0.861905 0.598409 0.927392 0.119 Uiso 1 1 calc R U . . .
C39B C 0.8537(6) 0.5526(4) 0.8804(2) 0.103(3) Uani 1 1 d . . . . .
H39B H 0.911569 0.533251 0.887771 0.123 Uiso 1 1 calc R U . . .
C40B C 0.7999(5) 0.5428(3) 0.8462(2) 0.095(2) Uani 1 1 d . . . . .
H40B H 0.822802 0.517372 0.829800 0.114 Uiso 1 1 calc R U . . .
C41B C 0.7117(5) 0.5696(3) 0.83504(18) 0.080(2) Uani 1 1 d . . . . .
C42B C 0.7046(7) 0.6576(5) 0.9222(2) 0.121(3) Uani 1 1 d . . . . .
H42B H 0.636061 0.669776 0.911670 0.146 Uiso 1 1 calc R U . . .
C43B C 0.6768(7) 0.6271(5) 0.9569(2) 0.180(5) Uani 1 1 d . . . . .
H43D H 0.745360 0.621610 0.970418 0.270 Uiso 1 1 calc R U . . .
H43E H 0.626431 0.588985 0.950982 0.270 Uiso 1 1 calc R U . . .
H43F H 0.640839 0.651384 0.971381 0.270 Uiso 1 1 calc R U . . .
C44B C 0.7951(8) 0.7141(5) 0.9315(3) 0.198(5) Uani 1 1 d . . . . .
H44D H 0.864033 0.703775 0.941688 0.297 Uiso 1 1 calc R U . . .
H44E H 0.770178 0.738728 0.949008 0.297 Uiso 1 1 calc R U . . .
H44F H 0.808492 0.735486 0.909756 0.297 Uiso 1 1 calc R U . . .
C45B C 0.6530(6) 0.5550(4) 0.79775(19) 0.095(2) Uani 1 1 d . . . . .
H45B H 0.592872 0.577367 0.793949 0.114 Uiso 1 1 calc R U . . .
C46B C 0.7342(6) 0.5716(4) 0.76966(18) 0.131(3) Uani 1 1 d . . . . .
H46D H 0.760786 0.614181 0.770493 0.197 Uiso 1 1 calc R U . . .
H46E H 0.696340 0.558146 0.745817 0.197 Uiso 1 1 calc R U . . .
H46F H 0.797517 0.553004 0.774713 0.197 Uiso 1 1 calc R U . . .
C47B C 0.6017(6) 0.4905(4) 0.7938(2) 0.136(3) Uani 1 1 d . . . . .
H47D H 0.660410 0.468284 0.796203 0.205 Uiso 1 1 calc R U . . .
H47E H 0.559170 0.481403 0.770104 0.205 Uiso 1 1 calc R U . . .
H47F H 0.551960 0.479820 0.812344 0.205 Uiso 1 1 calc R U . . .
C48B C 0.2952(6) 0.6783(3) 0.87599(19) 0.079(2) Uani 1 1 d . . . . .
C49B C 0.1858(6) 0.6603(3) 0.85744(19) 0.085(2) Uani 1 1 d . . . . .
C50B C 0.0952(6) 0.6638(4) 0.8756(2) 0.107(3) Uani 1 1 d . . . . .
H50B H 0.022526 0.652608 0.863293 0.128 Uiso 1 1 calc R U . . .
C51B C 0.1083(7) 0.6834(4) 0.9116(2) 0.112(3) Uani 1 1 d . . . . .
H51B H 0.045930 0.685071 0.924000 0.134 Uiso 1 1 calc R U . . .
C52B C 0.2155(7) 0.7001(3) 0.92833(19) 0.105(3) Uani 1 1 d . . . . .
H52B H 0.224735 0.713383 0.952755 0.126 Uiso 1 1 calc R U . . .
C53B C 0.3098(7) 0.6989(3) 0.91213(19) 0.093(2) Uani 1 1 d . . . . .
C54B C 0.1639(6) 0.6371(4) 0.81860(19) 0.092(2) Uani 1 1 d . . . . .
H54B H 0.237161 0.640608 0.808907 0.110 Uiso 1 1 calc R U . . .
C55B C 0.0962(5) 0.6749(3) 0.79621(16) 0.113(3) Uani 1 1 d . . . . .
H55D H 0.023628 0.671681 0.805135 0.170 Uiso 1 1 calc R U . . .
H55E H 0.085473 0.660889 0.771040 0.170 Uiso 1 1 calc R U . . .
H55F H 0.136615 0.715829 0.798297 0.170 Uiso 1 1 calc R U . . .
C56B C 0.1030(5) 0.5723(3) 0.81493(18) 0.108(3) Uani 1 1 d . . . . .
H56D H 0.138824 0.550069 0.832486 0.161 Uiso 1 1 calc R U . . .
H56E H 0.106061 0.556617 0.790733 0.161 Uiso 1 1 calc R U . . .
H56F H 0.025230 0.568951 0.819223 0.161 Uiso 1 1 calc R U . . .
C57B C 0.4252(7) 0.7197(4) 0.9323(2) 0.106(3) Uani 1 1 d . . . . .
H57B H 0.480629 0.709602 0.916990 0.128 Uiso 1 1 calc R U . . .
C58B C 0.4335(7) 0.6874(4) 0.9674(2) 0.143(4) Uani 1 1 d . . . . .
H58D H 0.380463 0.697165 0.982924 0.215 Uiso 1 1 calc R U . . .
H58E H 0.509011 0.699386 0.979624 0.215 Uiso 1 1 calc R U . . .
H58F H 0.416109 0.645048 0.961958 0.215 Uiso 1 1 calc R U . . .
C59B C 0.4525(8) 0.7865(4) 0.9394(2) 0.193(5) Uani 1 1 d . . . . .
H59D H 0.450540 0.805696 0.916523 0.290 Uiso 1 1 calc R U . . .
H59E H 0.526790 0.798793 0.952461 0.290 Uiso 1 1 calc R U . . .
H59F H 0.397546 0.797420 0.953643 0.290 Uiso 1 1 calc R U . . .
N61B N 0.4064(4) 0.3037(2) 0.75689(13) 0.0703(15) Uani 1 1 d . . . . .
C61B C 0.5106(6) 0.3020(3) 0.75127(18) 0.081(2) Uani 1 1 d . . . . .
C62B C 0.5981(5) 0.3054(3) 0.77821(17) 0.091(2) Uani 1 1 d . . . . .
H62B H 0.669614 0.310392 0.770159 0.109 Uiso 1 1 calc R U . . .
C63B C 0.5966(5) 0.3025(3) 0.8149(2) 0.090(2) Uani 1 1 d . . . . .
N63B N 0.5070(4) 0.2997(2) 0.83204(13) 0.0722(16) Uani 1 1 d . . . . .
C64B C 0.5426(5) 0.2949(3) 0.71312(15) 0.104(3) Uani 1 1 d . . . . .
H64D H 0.560331 0.333346 0.702785 0.157 Uiso 1 1 calc R U . . .
H64E H 0.480302 0.269577 0.698249 0.157 Uiso 1 1 calc R U . . .
H64F H 0.607681 0.277197 0.714076 0.157 Uiso 1 1 calc R U . . .
C65B C 0.7073(5) 0.3022(3) 0.83657(16) 0.099(3) Uani 1 1 d . . . . .
H65D H 0.740481 0.341522 0.847022 0.149 Uiso 1 1 calc R U . . .
H65E H 0.757600 0.290050 0.820840 0.149 Uiso 1 1 calc R U . . .
H65F H 0.695106 0.274649 0.855740 0.149 Uiso 1 1 calc R U . . .
C66B C 0.3247(6) 0.3020(3) 0.72597(17) 0.073(2) Uani 1 1 d . . . . .
C67B C 0.2459(6) 0.2488(4) 0.71754(18) 0.079(2) Uani 1 1 d . . . . .
C68B C 0.1672(6) 0.2496(4) 0.6868(2) 0.097(2) Uani 1 1 d . . . . .
H68B H 0.111588 0.215458 0.679583 0.116 Uiso 1 1 calc R U . . .
C69B C 0.1715(7) 0.2997(4) 0.66742(19) 0.100(3) Uani 1 1 d . . . . .
H69B H 0.119258 0.298650 0.646953 0.120 Uiso 1 1 calc R U . . .
C70B C 0.2473(6) 0.3497(4) 0.67672(19) 0.093(2) Uani 1 1 d . . . . .
H70B H 0.246514 0.383239 0.663020 0.111 Uiso 1 1 calc R U . . .
C71B C 0.3272(6) 0.3530(3) 0.70634(18) 0.078(2) Uani 1 1 d . . . . .
C72B C 0.2440(6) 0.1949(3) 0.7394(2) 0.094(2) Uani 1 1 d . . . . .
H72B H 0.275669 0.208780 0.764398 0.113 Uiso 1 1 calc R U . . .
C73B C 0.1271(7) 0.1579(3) 0.7412(2) 0.136(3) Uani 1 1 d . . . . .
H73D H 0.077421 0.183390 0.746960 0.204 Uiso 1 1 calc R U . . .
H73E H 0.129490 0.129424 0.759749 0.204 Uiso 1 1 calc R U . . .
H73F H 0.099447 0.137195 0.717984 0.204 Uiso 1 1 calc R U . . .
C74B C 0.3193(7) 0.1581(3) 0.7250(2) 0.149(4) Uani 1 1 d . . . . .
H74D H 0.296318 0.148095 0.699502 0.224 Uiso 1 1 calc R U . . .
H74E H 0.313504 0.122059 0.738122 0.224 Uiso 1 1 calc R U . . .
H74F H 0.396435 0.180371 0.728204 0.224 Uiso 1 1 calc R U . . .
C75B C 0.4068(7) 0.4101(3) 0.71707(19) 0.096(2) Uani 1 1 d . . . . .
H75B H 0.461312 0.403109 0.737101 0.115 Uiso 1 1 calc R U . . .
C76B C 0.4717(7) 0.4360(4) 0.6868(2) 0.151(4) Uani 1 1 d . . . . .
H76D H 0.419758 0.442737 0.666732 0.227 Uiso 1 1 calc R U . . .
H76E H 0.515287 0.408679 0.678953 0.227 Uiso 1 1 calc R U . . .
H76F H 0.521707 0.473191 0.695332 0.227 Uiso 1 1 calc R U . . .
C77B C 0.3439(7) 0.4543(3) 0.7309(2) 0.136(3) Uani 1 1 d . . . . .
H77D H 0.281345 0.456659 0.713241 0.205 Uiso 1 1 calc R U . . .
H77E H 0.394204 0.492908 0.734807 0.205 Uiso 1 1 calc R U . . .
H77F H 0.315868 0.441624 0.753541 0.205 Uiso 1 1 calc R U . . .
C78B C 0.5110(5) 0.2826(4) 0.8698(2) 0.078(2) Uani 1 1 d . . . . .
C79B C 0.5444(5) 0.3263(4) 0.8981(2) 0.082(2) Uani 1 1 d . . . . .
C80B C 0.5423(5) 0.3052(4) 0.9327(2) 0.090(2) Uani 1 1 d . . . . .
H80B H 0.564476 0.332275 0.952641 0.107 Uiso 1 1 calc R U . . .
C81B C 0.5094(6) 0.2467(4) 0.9387(2) 0.096(3) Uani 1 1 d . . . . .
H81B H 0.509431 0.234721 0.962652 0.115 Uiso 1 1 calc R U . . .
C82B C 0.4765(5) 0.2051(3) 0.9111(2) 0.086(2) Uani 1 1 d . . . . .
H82B H 0.455013 0.164756 0.915798 0.103 Uiso 1 1 calc R U . . .
C83B C 0.4754(5) 0.2235(4) 0.8756(2) 0.080(2) Uani 1 1 d . . . . .
C84B C 0.5797(5) 0.3890(4) 0.89173(18) 0.083(2) Uani 1 1 d . . . . .
H84B H 0.581949 0.393368 0.865401 0.100 Uiso 1 1 calc R U . . .
C85B C 0.6980(5) 0.4162(3) 0.91107(18) 0.114(3) Uani 1 1 d . . . . .
H85D H 0.718829 0.457691 0.905972 0.171 Uiso 1 1 calc R U . . .
H85E H 0.751983 0.395571 0.902413 0.171 Uiso 1 1 calc R U . . .
H85F H 0.697482 0.412248 0.936950 0.171 Uiso 1 1 calc R U . . .
C86B C 0.4974(5) 0.4244(3) 0.90446(16) 0.097(2) Uani 1 1 d . . . . .
H86D H 0.521451 0.465534 0.898770 0.146 Uiso 1 1 calc R U . . .
H86E H 0.495899 0.421749 0.930387 0.146 Uiso 1 1 calc R U . . .
H86F H 0.422890 0.408468 0.892287 0.146 Uiso 1 1 calc R U . . .
C87B C 0.4413(6) 0.1777(3) 0.8451(2) 0.092(2) Uani 1 1 d . . . . .
H87B H 0.417130 0.198132 0.823588 0.110 Uiso 1 1 calc R U . . .
C88B C 0.3430(6) 0.1277(3) 0.8511(2) 0.120(3) Uani 1 1 d . . . . .
H88D H 0.366864 0.102897 0.869572 0.180 Uiso 1 1 calc R U . . .
H88E H 0.317090 0.104239 0.828693 0.180 Uiso 1 1 calc R U . . .
H88F H 0.282300 0.144128 0.858814 0.180 Uiso 1 1 calc R U . . .
C89B C 0.5380(6) 0.1501(3) 0.83511(19) 0.120(3) Uani 1 1 d . . . . .
H89D H 0.594240 0.180020 0.825485 0.180 Uiso 1 1 calc R U . . .
H89E H 0.509339 0.118189 0.817034 0.180 Uiso 1 1 calc R U . . .
H89F H 0.571572 0.134810 0.856528 0.180 Uiso 1 1 calc R U . . .
C91B C 0.2341(6) 0.4563(3) 0.84378(17) 0.076(2) Uani 1 1 d . . . . .
O91B O 0.1418(4) 0.4449(2) 0.85713(11) 0.0801(14) Uani 1 1 d . . . . .
C92B C 0.3234(6) 0.4967(4) 0.83359(18) 0.078(2) Uani 1 1 d . . . . .
O92B O 0.3756(4) 0.5522(2) 0.83087(12) 0.0872(15) Uani 1 1 d . . . . .
C93B C 0.3213(5) 0.4386(4) 0.82656(18) 0.082(2) Uani 1 1 d . . . . .
O93B O 0.3634(4) 0.3990(2) 0.81462(12) 0.0919(15) Uani 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'
Al Al 0.2130 0.2455 '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
O91A Al1A N3A 106.0(2) . . ?
O91A Al1A N1A 110.5(2) . . ?
N3A Al1A N1A 100.3(2) . . ?
O91A Al1A H1A 108.8(15) . . ?
N3A Al1A H1A 114.6(15) . . ?
N1A Al1A H1A 116.0(14) . . ?
O92A Al2A N31A 111.5(2) . . ?
O92A Al2A N33A 107.8(2) . . ?
N31A Al2A N33A 97.6(2) . . ?
O92A Al2A H2A 108.8(12) . . ?
N31A Al2A H2A 113.0(13) . . ?
N33A Al2A H2A 117.8(12) . . ?
O93A Mg1A N63A 115.0(2) . . ?
O93A Mg1A N61A 106.5(2) . . ?
N63A Mg1A N61A 92.9(2) . . ?
O93A Mg1A C4A 108.8(2) . . ?
N63A Mg1A C4A 111.8(2) . . ?
N61A Mg1A C4A 121.4(2) . . ?
C1A N1A C6A 115.3(5) . . ?
C1A N1A Al1A 119.6(4) . . ?
C6A N1A Al1A 125.1(4) . . ?
N1A C1A C4A 123.7(6) . . ?
N1A C1A C2A 117.5(5) . . ?
C4A C1A C2A 118.8(6) . . ?
C3A C2A C1A 131.1(6) . . ?
C3A C2A H2C 114.5 . . ?
C1A C2A H2C 114.5 . . ?
C2A C3A N3A 121.9(6) . . ?
C2A C3A C5A 119.6(6) . . ?
N3A C3A C5A 118.5(5) . . ?
C3A N3A C18A 118.3(5) . . ?
C3A N3A Al1A 118.7(4) . . ?
C18A N3A Al1A 122.8(4) . . ?
C1A C4A Mg1A 108.6(4) . . ?
C1A C4A H4A 110.0 . . ?
Mg1A C4A H4A 110.0 . . ?
C1A C4A H4B 110.0 . . ?
Mg1A C4A H4B 110.0 . . ?
H4A C4A H4B 108.4 . . ?
C3A C5A H5A 109.5 . . ?
C3A C5A H5B 109.5 . . ?
H5A C5A H5B 109.5 . . ?
C3A C5A H5C 109.5 . . ?
H5A C5A H5C 109.5 . . ?
H5B C5A H5C 109.5 . . ?
C11A C6A C7A 120.5(7) . . ?
C11A C6A N1A 121.8(6) . . ?
C7A C6A N1A 117.7(7) . . ?
C8A C7A C6A 119.8(7) . . ?
C8A C7A C12A 116.5(7) . . ?
C6A C7A C12A 123.6(7) . . ?
C7A C8A C9A 118.9(7) . . ?
C7A C8A H8A 120.5 . . ?
C9A C8A H8A 120.5 . . ?
C10A C9A C8A 121.3(7) . . ?
C10A C9A H9A 119.3 . . ?
C8A C9A H9A 119.3 . . ?
C9A C10A C11A 120.5(7) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C6A C11A C10A 118.8(7) . . ?
C6A C11A C15A 121.9(6) . . ?
C10A C11A C15A 119.3(7) . . ?
C7A C12A C14A 111.2(6) . . ?
C7A C12A C13A 110.9(5) . . ?
C14A C12A C13A 110.2(5) . . ?
C7A C12A H12A 108.1 . . ?
C14A C12A H12A 108.1 . . ?
C13A C12A H12A 108.1 . . ?
C12A C13A H13A 109.5 . . ?
C12A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C12A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11A C15A C16A 112.1(5) . . ?
C11A C15A C17A 111.8(5) . . ?
C16A C15A C17A 109.6(6) . . ?
C11A C15A H15A 107.7 . . ?
C16A C15A H15A 107.7 . . ?
C17A C15A H15A 107.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C15A C17A H17A 109.5 . . ?
C15A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C15A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19A C18A C23A 122.2(6) . . ?
C19A C18A N3A 119.1(6) . . ?
C23A C18A N3A 118.3(6) . . ?
C20A C19A C18A 116.6(6) . . ?
C20A C19A C24A 120.0(6) . . ?
C18A C19A C24A 123.4(6) . . ?
C21A C20A C19A 121.3(7) . . ?
C21A C20A H20A 119.3 . . ?
C19A C20A H20A 119.3 . . ?
C22A C21A C20A 121.1(7) . . ?
C22A C21A H21A 119.5 . . ?
C20A C21A H21A 119.5 . . ?
C21A C22A C23A 120.6(7) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C22A C23A C18A 118.1(7) . . ?
C22A C23A C27A 119.2(7) . . ?
C18A C23A C27A 122.7(6) . . ?
C19A C24A C26A 110.7(5) . . ?
C19A C24A C25A 110.5(6) . . ?
C26A C24A C25A 109.2(5) . . ?
C19A C24A H24A 108.8 . . ?
C26A C24A H24A 108.8 . . ?
C25A C24A H24A 108.8 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A C28A 112.1(6) . . ?
C23A C27A C29A 112.0(6) . . ?
C28A C27A C29A 107.8(6) . . ?
C23A C27A H27A 108.3 . . ?
C28A C27A H27A 108.3 . . ?
C29A C27A H27A 108.3 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C31A N31A C36A 116.4(5) . . ?
C31A N31A Al2A 124.6(4) . . ?
C36A N31A Al2A 117.8(4) . . ?
N31A C31A C32A 121.6(6) . . ?
N31A C31A C34A 119.5(6) . . ?
C32A C31A C34A 118.9(6) . . ?
C33A C32A C31A 128.5(7) . . ?
C33A C32A H32A 115.8 . . ?
C31A C32A H32A 115.8 . . ?
N33A C33A C32A 123.6(6) . . ?
N33A C33A C35A 119.6(6) . . ?
C32A C33A C35A 116.8(6) . . ?
C33A N33A C48A 120.0(5) . . ?
C33A N33A Al2A 123.3(4) . . ?
C48A N33A Al2A 116.7(4) . . ?
C31A C34A H34A 109.5 . . ?
C31A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C33A C35A H35A 109.5 . . ?
C33A C35A H35B 109.5 . . ?
H35A C35A H35B 109.5 . . ?
C33A C35A H35C 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C41A C36A C37A 122.6(6) . . ?
C41A C36A N31A 119.8(6) . . ?
C37A C36A N31A 117.7(6) . . ?
C38A C37A C36A 117.0(6) . . ?
C38A C37A C42A 119.7(7) . . ?
C36A C37A C42A 123.3(6) . . ?
C39A C38A C37A 122.6(7) . . ?
C39A C38A H38A 118.7 . . ?
C37A C38A H38A 118.7 . . ?
C38A C39A C40A 119.3(7) . . ?
C38A C39A H39A 120.3 . . ?
C40A C39A H39A 120.3 . . ?
C39A C40A C41A 121.0(7) . . ?
C39A C40A H40A 119.5 . . ?
C41A C40A H40A 119.5 . . ?
C36A C41A C40A 117.4(7) . . ?
C36A C41A C45A 123.8(6) . . ?
C40A C41A C45A 118.7(6) . . ?
C37A C42A C44A 110.5(6) . . ?
C37A C42A C43A 109.9(7) . . ?
C44A C42A C43A 111.9(7) . . ?
C37A C42A H42A 108.1 . . ?
C44A C42A H42A 108.1 . . ?
C43A C42A H42A 108.1 . . ?
C42A C43A H43A 109.5 . . ?
C42A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C42A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C42A C44A H44A 109.5 . . ?
C42A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C42A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C41A C45A C46A 112.2(6) . . ?
C41A C45A C47A 111.0(6) . . ?
C46A C45A C47A 106.9(6) . . ?
C41A C45A H45A 108.9 . . ?
C46A C45A H45A 108.9 . . ?
C47A C45A H45A 108.9 . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C45A C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C45A C47A H47A 109.5 . . ?
C45A C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C45A C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C49A C48A N33A 120.9(6) . . ?
C49A C48A C53A 123.3(6) . . ?
N33A C48A C53A 115.7(6) . . ?
C48A C49A C50A 116.8(7) . . ?
C48A C49A C54A 123.7(6) . . ?
C50A C49A C54A 119.5(7) . . ?
C51A C50A C49A 120.7(7) . . ?
C51A C50A H50A 119.7 . . ?
C49A C50A H50A 119.7 . . ?
C50A C51A C52A 121.6(7) . . ?
C50A C51A H51A 119.2 . . ?
C52A C51A H51A 119.2 . . ?
C51A C52A C53A 120.9(7) . . ?
C51A C52A H52A 119.6 . . ?
C53A C52A H52A 119.6 . . ?
C52A C53A C48A 116.8(7) . . ?
C52A C53A C57A 118.5(7) . . ?
C48A C53A C57A 124.8(7) . . ?
C49A C54A C56A 111.1(6) . . ?
C49A C54A C55A 111.9(6) . . ?
C56A C54A C55A 110.3(6) . . ?
C49A C54A H54A 107.8 . . ?
C56A C54A H54A 107.8 . . ?
C55A C54A H54A 107.8 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C54A C56A H56A 109.5 . . ?
C54A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C54A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53A C57A C59A 111.3(7) . . ?
C53A C57A C58A 108.4(7) . . ?
C59A C57A C58A 110.8(7) . . ?
C53A C57A H57A 108.8 . . ?
C59A C57A H57A 108.8 . . ?
C58A C57A H57A 108.8 . . ?
C57A C58A H58A 109.5 . . ?
C57A C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C57A C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C57A C59A H59A 109.5 . . ?
C57A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C57A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C61A N61A C66A 120.5(5) . . ?
C61A N61A Mg1A 122.7(4) . . ?
C66A N61A Mg1A 116.8(4) . . ?
N61A C61A C62A 123.8(6) . . ?
N61A C61A C64A 121.0(6) . . ?
C62A C61A C64A 115.2(6) . . ?
C61A C62A C63A 129.9(6) . . ?
C61A C62A H62A 115.0 . . ?
C63A C62A H62A 115.0 . . ?
N63A C63A C62A 124.7(6) . . ?
N63A C63A C65A 119.6(6) . . ?
C62A C63A C65A 115.7(5) . . ?
C63A N63A C78A 118.1(5) . . ?
C63A N63A Mg1A 121.6(4) . . ?
C78A N63A Mg1A 120.4(4) . . ?
C61A C64A H64A 109.5 . . ?
C61A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C61A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C63A C65A H65A 109.5 . . ?
C63A C65A H65B 109.5 . . ?
H65A C65A H65B 109.5 . . ?
C63A C65A H65C 109.5 . . ?
H65A C65A H65C 109.5 . . ?
H65B C65A H65C 109.5 . . ?
C67A C66A C71A 122.1(7) . . ?
C67A C66A N61A 117.4(7) . . ?
C71A C66A N61A 120.4(6) . . ?
C66A C67A C68A 118.5(7) . . ?
C66A C67A C72A 122.4(7) . . ?
C68A C67A C72A 119.0(7) . . ?
C69A C68A C67A 119.4(8) . . ?
C69A C68A H68A 120.3 . . ?
C67A C68A H68A 120.3 . . ?
C70A C69A C68A 121.1(8) . . ?
C70A C69A H69A 119.4 . . ?
C68A C69A H69A 119.4 . . ?
C69A C70A C71A 121.8(8) . . ?
C69A C70A H70A 119.1 . . ?
C71A C70A H70A 119.1 . . ?
C70A C71A C66A 116.9(7) . . ?
C70A C71A C75A 120.3(7) . . ?
C66A C71A C75A 122.8(7) . . ?
C67A C72A C73A 114.2(6) . . ?
C67A C72A C74A 110.2(6) . . ?
C73A C72A C74A 111.1(6) . . ?
C67A C72A H72A 106.9 . . ?
C73A C72A H72A 106.9 . . ?
C74A C72A H72A 106.9 . . ?
C72A C73A H73A 109.5 . . ?
C72A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C72A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C72A C74A H74A 109.5 . . ?
C72A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C72A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C71A C75A C77A 110.5(6) . . ?
C71A C75A C76A 112.2(6) . . ?
C77A C75A C76A 109.7(6) . . ?
C71A C75A H75A 108.1 . . ?
C77A C75A H75A 108.1 . . ?
C76A C75A H75A 108.1 . . ?
C75A C76A H76A 109.5 . . ?
C75A C76A H76B 109.5 . . ?
H76A C76A H76B 109.5 . . ?
C75A C76A H76C 109.5 . . ?
H76A C76A H76C 109.5 . . ?
H76B C76A H76C 109.5 . . ?
C75A C77A H77A 109.5 . . ?
C75A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C75A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C79A C78A C83A 120.1(6) . . ?
C79A C78A N63A 122.4(6) . . ?
C83A C78A N63A 117.4(6) . . ?
C80A C79A C78A 118.4(6) . . ?
C80A C79A C84A 119.8(7) . . ?
C78A C79A C84A 121.8(6) . . ?
C79A C80A C81A 122.5(7) . . ?
C79A C80A H80A 118.8 . . ?
C81A C80A H80A 118.8 . . ?
C82A C81A C80A 118.9(7) . . ?
C82A C81A H81A 120.5 . . ?
C80A C81A H81A 120.5 . . ?
C81A C82A C83A 121.6(7) . . ?
C81A C82A H82A 119.2 . . ?
C83A C82A H82A 119.2 . . ?
C82A C83A C78A 118.5(6) . . ?
C82A C83A C87A 120.8(6) . . ?
C78A C83A C87A 120.6(6) . . ?
C79A C84A C86A 111.4(5) . . ?
C79A C84A C85A 113.7(6) . . ?
C86A C84A C85A 108.6(5) . . ?
C79A C84A H84A 107.6 . . ?
C86A C84A H84A 107.6 . . ?
C85A C84A H84A 107.6 . . ?
C84A C85A H85A 109.5 . . ?
C84A C85A H85B 109.5 . . ?
H85A C85A H85B 109.5 . . ?
C84A C85A H85C 109.5 . . ?
H85A C85A H85C 109.5 . . ?
H85B C85A H85C 109.5 . . ?
C84A C86A H86A 109.5 . . ?
C84A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
C84A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C83A C87A C89A 111.4(5) . . ?
C83A C87A C88A 113.3(6) . . ?
C89A C87A C88A 110.2(5) . . ?
C83A C87A H87A 107.2 . . ?
C89A C87A H87A 107.2 . . ?
C88A C87A H87A 107.2 . . ?
C87A C88A H88A 109.5 . . ?
C87A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C87A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C87A C89A H89A 109.5 . . ?
C87A C89A H89B 109.5 . . ?
H89A C89A H89B 109.5 . . ?
C87A C89A H89C 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
O91A C91A C92A 149.5(7) . . ?
O91A C91A C93A 151.9(6) . . ?
C92A C91A C93A 58.6(5) . . ?
C91A O91A Al1A 131.9(4) . . ?
O92A C92A C93A 146.1(7) . . ?
O92A C92A C91A 151.3(7) . . ?
C93A C92A C91A 62.3(5) . . ?
C92A O92A Al2A 134.2(5) . . ?
O93A C93A C92A 151.5(7) . . ?
O93A C93A C91A 149.4(7) . . ?
C92A C93A C91A 59.1(4) . . ?
C93A O93A Mg1A 152.3(5) . . ?
O91B Al1B N3B 106.4(2) . . ?
O91B Al1B N1B 110.2(2) . . ?
N3B Al1B N1B 99.9(2) . . ?
O91B Al1B H1B 105.6(16) . . ?
N3B Al1B H1B 115.5(16) . . ?
N1B Al1B H1B 118.8(18) . . ?
O92B Al2B N33B 109.6(2) . . ?
O92B Al2B N31B 110.1(2) . . ?
N33B Al2B N31B 98.0(3) . . ?
O92B Al2B H2B 105.8(19) . . ?
N33B Al2B H2B 115.7(17) . . ?
N31B Al2B H2B 117.3(18) . . ?
O93B Mg1B N63B 110.6(2) . . ?
O93B Mg1B N61B 109.3(2) . . ?
N63B Mg1B N61B 93.1(2) . . ?
O93B Mg1B C4B 110.8(2) . . ?
N63B Mg1B C4B 113.1(2) . . ?
N61B Mg1B C4B 118.7(2) . . ?
C1B N1B C6B 116.3(5) . . ?
C1B N1B Al1B 119.1(5) . . ?
C6B N1B Al1B 124.6(4) . . ?
N1B C1B C4B 123.4(6) . . ?
N1B C1B C2B 117.7(6) . . ?
C4B C1B C2B 118.8(5) . . ?
C3B C2B C1B 130.1(6) . . ?
C3B C2B H2D 115.0 . . ?
C1B C2B H2D 115.0 . . ?
N3B C3B C2B 123.6(6) . . ?
N3B C3B C5B 118.2(6) . . ?
C2B C3B C5B 118.1(5) . . ?
C3B N3B C18B 119.4(5) . . ?
C3B N3B Al1B 117.6(4) . . ?
C18B N3B Al1B 122.7(4) . . ?
C1B C4B Mg1B 108.4(5) . . ?
C1B C4B H4C 110.0 . . ?
Mg1B C4B H4C 110.0 . . ?
C1B C4B H4D 110.0 . . ?
Mg1B C4B H4D 110.0 . . ?
H4C C4B H4D 108.4 . . ?
C3B C5B H5D 109.5 . . ?
C3B C5B H5E 109.5 . . ?
H5D C5B H5E 109.5 . . ?
C3B C5B H5F 109.5 . . ?
H5D C5B H5F 109.5 . . ?
H5E C5B H5F 109.5 . . ?
C11B C6B C7B 121.4(7) . . ?
C11B C6B N1B 121.0(7) . . ?
C7B C6B N1B 117.6(7) . . ?
C8B C7B C6B 118.2(7) . . ?
C8B C7B C12B 118.3(8) . . ?
C6B C7B C12B 123.5(7) . . ?
C9B C8B C7B 119.9(8) . . ?
C9B C8B H8B 120.0 . . ?
C7B C8B H8B 120.0 . . ?
C10B C9B C8B 121.6(8) . . ?
C10B C9B H9B 119.2 . . ?
C8B C9B H9B 119.2 . . ?
C9B C10B C11B 121.0(8) . . ?
C9B C10B H10B 119.5 . . ?
C11B C10B H10B 119.5 . . ?
C6B C11B C10B 117.9(8) . . ?
C6B C11B C15B 124.1(7) . . ?
C10B C11B C15B 118.0(7) . . ?
C7B C12B C13B 111.4(6) . . ?
C7B C12B C14B 110.5(6) . . ?
C13B C12B C14B 109.5(6) . . ?
C7B C12B H12B 108.5 . . ?
C13B C12B H12B 108.5 . . ?
C14B C12B H12B 108.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C15B C17B 111.3(6) . . ?
C11B C15B C16B 114.3(7) . . ?
C17B C15B C16B 109.2(6) . . ?
C11B C15B H15B 107.2 . . ?
C17B C15B H15B 107.2 . . ?
C16B C15B H15B 107.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C15B C17B H17D 109.5 . . ?
C15B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C15B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19B C18B C23B 120.9(7) . . ?
C19B C18B N3B 119.2(7) . . ?
C23B C18B N3B 119.8(8) . . ?
C18B C19B C20B 117.6(7) . . ?
C18B C19B C24B 124.1(7) . . ?
C20B C19B C24B 118.3(8) . . ?
C21B C20B C19B 122.4(8) . . ?
C21B C20B H20B 118.8 . . ?
C19B C20B H20B 118.8 . . ?
C22B C21B C20B 119.6(8) . . ?
C22B C21B H21B 120.2 . . ?
C20B C21B H21B 120.2 . . ?
C21B C22B C23B 120.8(8) . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B H22B 119.6 . . ?
C18B C23B C22B 118.7(8) . . ?
C18B C23B C27B 122.4(7) . . ?
C22B C23B C27B 118.9(8) . . ?
C19B C24B C26B 111.0(5) . . ?
C19B C24B C25B 113.1(6) . . ?
C26B C24B C25B 109.5(6) . . ?
C19B C24B H24B 107.7 . . ?
C26B C24B H24B 107.7 . . ?
C25B C24B H24B 107.7 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C23B 112.0(7) . . ?
C29B C27B C28B 107.9(7) . . ?
C23B C27B C28B 113.9(6) . . ?
C29B C27B H27B 107.6 . . ?
C23B C27B H27B 107.6 . . ?
C28B C27B H27B 107.6 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B N31B C36B 118.7(6) . . ?
C31B N31B Al2B 122.4(5) . . ?
C36B N31B Al2B 118.6(4) . . ?
N31B C31B C32B 124.0(7) . . ?
N31B C31B C34B 119.9(6) . . ?
C32B C31B C34B 116.1(7) . . ?
C31B C32B C33B 126.8(7) . . ?
C31B C32B H32B 116.6 . . ?
C33B C32B H32B 116.6 . . ?
N33B C33B C32B 123.5(7) . . ?
N33B C33B C35B 121.1(6) . . ?
C32B C33B C35B 115.4(7) . . ?
C33B N33B C48B 118.4(6) . . ?
C33B N33B Al2B 122.6(5) . . ?
C48B N33B Al2B 118.9(5) . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C41B C36B C37B 122.5(6) . . ?
C41B C36B N31B 120.5(6) . . ?
C37B C36B N31B 117.1(6) . . ?
C38B C37B C36B 117.0(7) . . ?
C38B C37B C42B 118.6(7) . . ?
C36B C37B C42B 124.3(6) . . ?
C39B C38B C37B 121.9(7) . . ?
C39B C38B H38B 119.1 . . ?
C37B C38B H38B 119.1 . . ?
C40B C39B C38B 119.7(7) . . ?
C40B C39B H39B 120.2 . . ?
C38B C39B H39B 120.2 . . ?
C39B C40B C41B 121.1(7) . . ?
C39B C40B H40B 119.4 . . ?
C41B C40B H40B 119.4 . . ?
C36B C41B C40B 117.8(6) . . ?
C36B C41B C45B 123.6(6) . . ?
C40B C41B C45B 118.6(6) . . ?
C37B C42B C43B 113.7(8) . . ?
C37B C42B C44B 112.1(7) . . ?
C43B C42B C44B 109.1(7) . . ?
C37B C42B H42B 107.2 . . ?
C43B C42B H42B 107.2 . . ?
C44B C42B H42B 107.2 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C42B C44B H44D 109.5 . . ?
C42B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C42B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47B C45B C41B 109.4(7) . . ?
C47B C45B C46B 109.8(7) . . ?
C41B C45B C46B 110.8(6) . . ?
C47B C45B H45B 109.0 . . ?
C41B C45B H45B 109.0 . . ?
C46B C45B H45B 109.0 . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C53B C48B C49B 120.3(7) . . ?
C53B C48B N33B 120.1(7) . . ?
C49B C48B N33B 119.7(6) . . ?
C50B C49B C48B 118.8(7) . . ?
C50B C49B C54B 118.2(7) . . ?
C48B C49B C54B 123.1(6) . . ?
C49B C50B C51B 121.7(8) . . ?
C49B C50B H50B 119.2 . . ?
C51B C50B H50B 119.2 . . ?
C52B C51B C50B 117.4(7) . . ?
C52B C51B H51B 121.3 . . ?
C50B C51B H51B 121.3 . . ?
C53B C52B C51B 124.6(7) . . ?
C53B C52B H52B 117.7 . . ?
C51B C52B H52B 117.7 . . ?
C52B C53B C48B 117.3(7) . . ?
C52B C53B C57B 121.3(7) . . ?
C48B C53B C57B 121.4(7) . . ?
C49B C54B C56B 112.1(6) . . ?
C49B C54B C55B 109.9(6) . . ?
C56B C54B C55B 110.2(6) . . ?
C49B C54B H54B 108.2 . . ?
C56B C54B H54B 108.2 . . ?
C55B C54B H54B 108.2 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C54B C56B H56D 109.5 . . ?
C54B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C54B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53B C57B C59B 110.9(7) . . ?
C53B C57B C58B 109.8(7) . . ?
C59B C57B C58B 111.5(7) . . ?
C53B C57B H57B 108.2 . . ?
C59B C57B H57B 108.2 . . ?
C58B C57B H57B 108.2 . . ?
C57B C58B H58D 109.5 . . ?
C57B C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
C57B C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C57B C59B H59D 109.5 . . ?
C57B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C57B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C61B N61B C66B 118.5(5) . . ?
C61B N61B Mg1B 121.7(4) . . ?
C66B N61B Mg1B 119.5(4) . . ?
N61B C61B C62B 124.7(6) . . ?
N61B C61B C64B 121.1(6) . . ?
C62B C61B C64B 114.1(6) . . ?
C63B C62B C61B 129.8(6) . . ?
C63B C62B H62B 115.1 . . ?
C61B C62B H62B 115.1 . . ?
N63B C63B C62B 125.0(6) . . ?
N63B C63B C65B 118.9(6) . . ?
C62B C63B C65B 116.1(6) . . ?
C63B N63B C78B 119.0(5) . . ?
C63B N63B Mg1B 121.5(4) . . ?
C78B N63B Mg1B 119.5(4) . . ?
C61B C64B H64D 109.5 . . ?
C61B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C61B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
C63B C65B H65D 109.5 . . ?
C63B C65B H65E 109.5 . . ?
H65D C65B H65E 109.5 . . ?
C63B C65B H65F 109.5 . . ?
H65D C65B H65F 109.5 . . ?
H65E C65B H65F 109.5 . . ?
C67B C66B C71B 123.6(7) . . ?
C67B C66B N61B 117.4(6) . . ?
C71B C66B N61B 119.0(7) . . ?
C66B C67B C68B 115.0(7) . . ?
C66B C67B C72B 122.6(7) . . ?
C68B C67B C72B 122.4(7) . . ?
C69B C68B C67B 120.8(7) . . ?
C69B C68B H68B 119.6 . . ?
C67B C68B H68B 119.6 . . ?
C70B C69B C68B 122.2(7) . . ?
C70B C69B H69B 118.9 . . ?
C68B C69B H69B 118.9 . . ?
C69B C70B C71B 120.9(8) . . ?
C69B C70B H70B 119.6 . . ?
C71B C70B H70B 119.6 . . ?
C70B C71B C66B 117.5(7) . . ?
C70B C71B C75B 119.6(7) . . ?
C66B C71B C75B 122.9(7) . . ?
C67B C72B C74B 110.0(6) . . ?
C67B C72B C73B 113.5(7) . . ?
C74B C72B C73B 110.8(7) . . ?
C67B C72B H72B 107.4 . . ?
C74B C72B H72B 107.4 . . ?
C73B C72B H72B 107.4 . . ?
C72B C73B H73D 109.5 . . ?
C72B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C72B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C72B C74B H74D 109.5 . . ?
C72B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C72B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C71B C75B C76B 113.2(6) . . ?
C71B C75B C77B 109.9(7) . . ?
C76B C75B C77B 109.5(7) . . ?
C71B C75B H75B 108.0 . . ?
C76B C75B H75B 108.0 . . ?
C77B C75B H75B 108.0 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C75B C77B H77D 109.5 . . ?
C75B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C75B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C83B C78B C79B 122.9(7) . . ?
C83B C78B N63B 117.0(8) . . ?
C79B C78B N63B 120.0(7) . . ?
C80B C79B C78B 115.0(8) . . ?
C80B C79B C84B 122.4(8) . . ?
C78B C79B C84B 122.6(7) . . ?
C81B C80B C79B 122.4(8) . . ?
C81B C80B H80B 118.8 . . ?
C79B C80B H80B 118.8 . . ?
C80B C81B C82B 122.0(8) . . ?
C80B C81B H81B 119.0 . . ?
C82B C81B H81B 119.0 . . ?
C81B C82B C83B 118.5(8) . . ?
C81B C82B H82B 120.8 . . ?
C83B C82B H82B 120.8 . . ?
C78B C83B C82B 119.2(8) . . ?
C78B C83B C87B 121.9(8) . . ?
C82B C83B C87B 118.8(8) . . ?
C79B C84B C86B 111.6(6) . . ?
C79B C84B C85B 111.9(6) . . ?
C86B C84B C85B 108.3(6) . . ?
C79B C84B H84B 108.3 . . ?
C86B C84B H84B 108.3 . . ?
C85B C84B H84B 108.3 . . ?
C84B C85B H85D 109.5 . . ?
C84B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C84B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C84B C86B H86D 109.5 . . ?
C84B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C84B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C83B C87B C88B 114.5(7) . . ?
C83B C87B C89B 113.3(6) . . ?
C88B C87B C89B 108.0(6) . . ?
C83B C87B H87B 106.9 . . ?
C88B C87B H87B 106.9 . . ?
C89B C87B H87B 106.9 . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C87B C89B H89D 109.5 . . ?
C87B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C87B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
O91B C91B C92B 149.9(8) . . ?
O91B C91B C93B 151.9(8) . . ?
C92B C91B C93B 58.1(5) . . ?
C91B O91B Al1B 133.4(5) . . ?
O92B C92B C93B 147.2(8) . . ?
O92B C92B C91B 149.8(7) . . ?
C93B C92B C91B 63.0(6) . . ?
C92B O92B Al2B 132.9(5) . . ?
O93B C93B C92B 151.2(8) . . ?
O93B C93B C91B 149.9(8) . . ?
C92B C93B C91B 58.9(5) . . ?
C93B O93B Mg1B 150.7(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
Al1A O91A 1.799(4) . ?
Al1A N3A 1.840(5) . ?
Al1A N1A 1.850(5) . ?
Al1A H1A 1.50(4) . ?
Al2A O92A 1.746(4) . ?
Al2A N31A 1.887(5) . ?
Al2A N33A 1.888(5) . ?
Al2A H2A 1.81(4) . ?
Mg1A O93A 1.904(4) . ?
Mg1A N63A 2.054(5) . ?
Mg1A N61A 2.059(5) . ?
Mg1A C4A 2.225(5) . ?
N1A C1A 1.400(7) . ?
N1A C6A 1.467(7) . ?
C1A C4A 1.405(7) . ?
C1A C2A 1.428(7) . ?
C2A C3A 1.384(7) . ?
C2A H2C 0.9500 . ?
C3A N3A 1.385(7) . ?
C3A C5A 1.508(8) . ?
N3A C18A 1.462(7) . ?
C4A H4A 0.9900 . ?
C4A H4B 0.9900 . ?
C5A H5A 0.9800 . ?
C5A H5B 0.9800 . ?
C5A H5C 0.9800 . ?
C6A C11A 1.393(8) . ?
C6A C7A 1.419(8) . ?
C7A C8A 1.392(8) . ?
C7A C12A 1.536(9) . ?
C8A C9A 1.396(9) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.381(8) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.399(7) . ?
C10A H10A 0.9500 . ?
C11A C15A 1.499(8) . ?
C12A C14A 1.553(7) . ?
C12A C13A 1.563(8) . ?
C12A H12A 1.0000 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.520(7) . ?
C15A C17A 1.548(7) . ?
C15A H15A 1.0000 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C19A 1.405(7) . ?
C18A C23A 1.406(8) . ?
C19A C20A 1.389(7) . ?
C19A C24A 1.523(8) . ?
C20A C21A 1.383(8) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.361(8) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.383(8) . ?
C22A H22A 0.9500 . ?
C23A C27A 1.519(8) . ?
C24A C26A 1.548(7) . ?
C24A C25A 1.559(7) . ?
C24A H24A 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.520(7) . ?
C27A C29A 1.547(8) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
N31A C31A 1.343(7) . ?
N31A C36A 1.466(7) . ?
C31A C32A 1.403(8) . ?
C31A C34A 1.503(7) . ?
C32A C33A 1.389(8) . ?
C32A H32A 0.9500 . ?
C33A N33A 1.338(7) . ?
C33A C35A 1.515(8) . ?
N33A C48A 1.444(7) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C35A H35A 0.9800 . ?
C35A H35B 0.9800 . ?
C35A H35C 0.9800 . ?
C36A C41A 1.393(7) . ?
C36A C37A 1.410(8) . ?
C37A C38A 1.406(8) . ?
C37A C42A 1.522(8) . ?
C38A C39A 1.359(8) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.403(8) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.415(8) . ?
C40A H40A 0.9500 . ?
C41A C45A 1.529(8) . ?
C42A C44A 1.525(9) . ?
C42A C43A 1.528(10) . ?
C42A H42A 1.0000 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A C46A 1.530(9) . ?
C45A C47A 1.533(8) . ?
C45A H45A 1.0000 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C48A C49A 1.389(8) . ?
C48A C53A 1.449(8) . ?
C49A C50A 1.426(8) . ?
C49A C54A 1.512(8) . ?
C50A C51A 1.385(8) . ?
C50A H50A 0.9500 . ?
C51A C52A 1.388(9) . ?
C51A H51A 0.9500 . ?
C52A C53A 1.393(8) . ?
C52A H52A 0.9500 . ?
C53A C57A 1.517(9) . ?
C54A C56A 1.524(7) . ?
C54A C55A 1.545(8) . ?
C54A H54A 1.0000 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A C59A 1.544(9) . ?
C57A C58A 1.569(9) . ?
C57A H57A 1.0000 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
N61A C61A 1.340(7) . ?
N61A C66A 1.450(7) . ?
C61A C62A 1.386(8) . ?
C61A C64A 1.525(7) . ?
C62A C63A 1.405(8) . ?
C62A H62A 0.9500 . ?
C63A N63A 1.327(6) . ?
C63A C65A 1.539(7) . ?
N63A C78A 1.424(7) . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C65A H65A 0.9800 . ?
C65A H65B 0.9800 . ?
C65A H65C 0.9800 . ?
C66A C67A 1.384(8) . ?
C66A C71A 1.414(8) . ?
C67A C68A 1.408(9) . ?
C67A C72A 1.525(9) . ?
C68A C69A 1.393(10) . ?
C68A H68A 0.9500 . ?
C69A C70A 1.352(8) . ?
C69A H69A 0.9500 . ?
C70A C71A 1.396(8) . ?
C70A H70A 0.9500 . ?
C71A C75A 1.490(8) . ?
C72A C73A 1.544(8) . ?
C72A C74A 1.551(7) . ?
C72A H72A 1.0000 . ?
C73A H73A 0.9800 . ?
C73A H73B 0.9800 . ?
C73A H73C 0.9800 . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A C77A 1.541(7) . ?
C75A C76A 1.563(8) . ?
C75A H75A 1.0000 . ?
C76A H76A 0.9800 . ?
C76A H76B 0.9800 . ?
C76A H76C 0.9800 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A C79A 1.398(8) . ?
C78A C83A 1.418(8) . ?
C79A C80A 1.381(8) . ?
C79A C84A 1.521(8) . ?
C80A C81A 1.386(7) . ?
C80A H80A 0.9500 . ?
C81A C82A 1.363(7) . ?
C81A H81A 0.9500 . ?
C82A C83A 1.401(8) . ?
C82A H82A 0.9500 . ?
C83A C87A 1.535(8) . ?
C84A C86A 1.540(7) . ?
C84A C85A 1.567(7) . ?
C84A H84A 1.0000 . ?
C85A H85A 0.9800 . ?
C85A H85B 0.9800 . ?
C85A H85C 0.9800 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C87A C89A 1.537(7) . ?
C87A C88A 1.539(7) . ?
C87A H87A 1.0000 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C91A O91A 1.303(7) . ?
C91A C92A 1.378(8) . ?
C91A C93A 1.421(8) . ?
C92A O92A 1.313(7) . ?
C92A C93A 1.371(8) . ?
C93A O93A 1.241(7) . ?
Al1B O91B 1.791(5) . ?
Al1B N3B 1.852(5) . ?
Al1B N1B 1.869(5) . ?
Al1B H1B 1.54(4) . ?
Al2B O92B 1.757(5) . ?
Al2B N33B 1.870(5) . ?
Al2B N31B 1.893(6) . ?
Al2B H2B 1.62(5) . ?
Mg1B O93B 1.911(5) . ?
Mg1B N63B 2.049(5) . ?
Mg1B N61B 2.057(5) . ?
Mg1B C4B 2.208(6) . ?
N1B C1B 1.381(7) . ?
N1B C6B 1.469(8) . ?
C1B C4B 1.407(7) . ?
C1B C2B 1.452(8) . ?
C2B C3B 1.377(8) . ?
C2B H2D 0.9500 . ?
C3B N3B 1.371(7) . ?
C3B C5B 1.528(7) . ?
N3B C18B 1.444(7) . ?
C4B H4C 0.9900 . ?
C4B H4D 0.9900 . ?
C5B H5D 0.9800 . ?
C5B H5E 0.9800 . ?
C5B H5F 0.9800 . ?
C6B C11B 1.391(8) . ?
C6B C7B 1.413(9) . ?
C7B C8B 1.413(9) . ?
C7B C12B 1.522(8) . ?
C8B C9B 1.381(8) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.350(9) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.422(9) . ?
C10B H10B 0.9500 . ?
C11B C15B 1.485(9) . ?
C12B C13B 1.532(8) . ?
C12B C14B 1.542(8) . ?
C12B H12B 1.0000 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C17B 1.540(8) . ?
C15B C16B 1.541(8) . ?
C15B H15B 1.0000 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C19B 1.397(9) . ?
C18B C23B 1.402(9) . ?
C19B C20B 1.405(8) . ?
C19B C24B 1.524(9) . ?
C20B C21B 1.386(8) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.350(9) . ?
C21B H21B 0.9500 . ?
C22B C23B 1.428(9) . ?
C22B H22B 0.9500 . ?
C23B C27B 1.507(10) . ?
C24B C26B 1.549(8) . ?
C24B C25B 1.564(8) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.498(8) . ?
C27B C28B 1.534(8) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
N31B C31B 1.314(8) . ?
N31B C36B 1.484(7) . ?
C31B C32B 1.377(8) . ?
C31B C34B 1.526(8) . ?
C32B C33B 1.418(8) . ?
C32B H32B 0.9500 . ?
C33B N33B 1.315(8) . ?
C33B C35B 1.520(8) . ?
N33B C48B 1.444(7) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B C41B 1.391(8) . ?
C36B C37B 1.411(8) . ?
C37B C38B 1.395(8) . ?
C37B C42B 1.496(9) . ?
C38B C39B 1.386(9) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.379(8) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.408(8) . ?
C40B H40B 0.9500 . ?
C41B C45B 1.508(8) . ?
C42B C43B 1.535(10) . ?
C42B C44B 1.546(11) . ?
C42B H42B 1.0000 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B C47B 1.506(9) . ?
C45B C46B 1.532(8) . ?
C45B H45B 1.0000 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B C53B 1.411(8) . ?
C48B C49B 1.431(9) . ?
C49B C50B 1.388(8) . ?
C49B C54B 1.522(9) . ?
C50B C51B 1.400(9) . ?
C50B H50B 0.9500 . ?
C51B C52B 1.381(9) . ?
C51B H51B 0.9500 . ?
C52B C53B 1.377(8) . ?
C52B H52B 0.9500 . ?
C53B C57B 1.524(9) . ?
C54B C56B 1.539(9) . ?
C54B C55B 1.551(7) . ?
C54B H54B 1.0000 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B C59B 1.537(10) . ?
C57B C58B 1.544(8) . ?
C57B H57B 1.0000 . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
N61B C61B 1.338(7) . ?
N61B C66B 1.455(7) . ?
C61B C62B 1.394(8) . ?
C61B C64B 1.541(7) . ?
C62B C63B 1.386(8) . ?
C62B H62B 0.9500 . ?
C63B N63B 1.330(7) . ?
C63B C65B 1.524(7) . ?
N63B C78B 1.482(7) . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C65B H65D 0.9800 . ?
C65B H65E 0.9800 . ?
C65B H65F 0.9800 . ?
C66B C67B 1.415(9) . ?
C66B C71B 1.416(8) . ?
C67B C68B 1.439(8) . ?
C67B C72B 1.519(9) . ?
C68B C69B 1.389(9) . ?
C68B H68B 0.9500 . ?
C69B C70B 1.349(9) . ?
C69B H69B 0.9500 . ?
C70B C71B 1.402(8) . ?
C70B H70B 0.9500 . ?
C71B C75B 1.501(9) . ?
C72B C74B 1.528(8) . ?
C72B C73B 1.530(9) . ?
C72B H72B 1.0000 . ?
C73B H73D 0.9800 . ?
C73B H73E 0.9800 . ?
C73B H73F 0.9800 . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B C76B 1.522(8) . ?
C75B C77B 1.534(9) . ?
C75B H75B 1.0000 . ?
C76B H76D 0.9800 . ?
C76B H76E 0.9800 . ?
C76B H76F 0.9800 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B C83B 1.389(9) . ?
C78B C79B 1.426(9) . ?
C79B C80B 1.401(8) . ?
C79B C84B 1.473(9) . ?
C80B C81B 1.374(9) . ?
C80B H80B 0.9500 . ?
C81B C82B 1.374(9) . ?
C81B H81B 0.9500 . ?
C82B C83B 1.411(8) . ?
C82B H82B 0.9500 . ?
C83B C87B 1.515(9) . ?
C84B C86B 1.549(7) . ?
C84B C85B 1.564(8) . ?
C84B H84B 1.0000 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87B C88B 1.538(9) . ?
C87B C89B 1.551(8) . ?
C87B H87B 1.0000 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C91B O91B 1.274(7) . ?
C91B C92B 1.387(10) . ?
C91B C93B 1.442(9) . ?
C92B O92B 1.333(8) . ?
C92B C93B 1.374(10) . ?
C93B O93B 1.254(7) . ?
