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#$Date: 2024-07-05 18:09:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571508.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_1571508
loop_
_publ_author_name
'Shere, Henry T. W.'
'Liu, Han-Ying'
'Neale, Samuel E.'
'Hill, Michael S.'
'Mahon, Mary F.'
'McMullin, Claire L.'
_publ_section_title
;
 The borylamino-diborata-allyl anion.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7999
_journal_page_last               8007
_journal_paper_doi               10.1039/d4sc01953a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C54 H88 B3 Mg N3 O6, C6 H6'
_chemical_formula_sum            'C60 H94 B3 Mg N3 O6'
_chemical_formula_weight         1010.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-19 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                98.7060(10)
_cell_angle_beta                 91.3500(10)
_cell_angle_gamma                99.8010(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6784(2)
_cell_length_b                   12.5289(2)
_cell_length_c                   22.5410(3)
_cell_measurement_reflns_used    33526
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8580
_cell_measurement_theta_min      4.3690
_cell_volume                     2933.71(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω 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  0.0421
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.284
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.143
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0448
_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)+(0.0697P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10843
_reflns_number_total             11646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01953a2.cif
_cod_data_source_block           s23msh114-cpd-7
_cod_depositor_comments
'Adding full bibliography for 1571507--1571510.cif.'
_cod_original_cell_volume        2933.70(8)
_cod_database_code               1571508
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C55(H55),
 C56(H56), C57(H57), C58(H58), C59(H59), C60(H60)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
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
Mg1 Mg 0.31198(4) 0.76354(3) 0.71184(2) 0.01746(10) Uani 1 1 d . . . . .
O1 O 0.31463(8) 0.65849(7) 0.77286(4) 0.01984(17) Uani 1 1 d . . . . .
O2 O 0.40347(8) 0.53917(7) 0.82310(4) 0.02389(19) Uani 1 1 d . . . . .
O3 O 0.49637(8) 0.79434(7) 0.70081(4) 0.02191(18) Uani 1 1 d . . . . .
O4 O 0.69916(8) 0.75702(7) 0.68966(4) 0.02489(19) Uani 1 1 d . . . . .
O5 O 0.66714(10) 0.69764(8) 0.87650(4) 0.0291(2) Uani 1 1 d . . . . .
O6 O 0.77606(10) 0.55271(8) 0.86438(4) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.21845(10) 0.88965(8) 0.74027(5) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.20190(10) 0.71352(8) 0.63300(4) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.65665(10) 0.58913(8) 0.77576(4) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.00718(13) 0.90770(11) 0.77890(6) 0.0287(3) Uani 1 1 d . . . . .
H1A H 0.040330 0.912888 0.820342 0.043 Uiso 1 1 calc R U . . .
H1B H -0.078904 0.864239 0.774075 0.043 Uiso 1 1 calc R U . . .
H1C H 0.004644 0.981463 0.769933 0.043 Uiso 1 1 calc R U . . .
C2 C 0.09282(12) 0.85295(10) 0.73622(5) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.03231(12) 0.76149(10) 0.69548(6) 0.0225(2) Uani 1 1 d . . . . .
H3 H -0.052812 0.733743 0.703799 0.027 Uiso 1 1 calc R U . . .
C4 C 0.07875(12) 0.70444(10) 0.64399(6) 0.0214(2) Uani 1 1 d . . . . .
C5 C -0.02159(13) 0.62717(11) 0.60226(6) 0.0296(3) Uani 1 1 d . . . . .
H5A H 0.007894 0.619444 0.561236 0.044 Uiso 1 1 calc R U . . .
H5B H -0.100837 0.656833 0.603102 0.044 Uiso 1 1 calc R U . . .
H5C H -0.036739 0.555225 0.615428 0.044 Uiso 1 1 calc R U . . .
C6 C 0.26656(12) 0.99945(10) 0.76994(6) 0.0229(2) Uani 1 1 d . . . . .
C7 C 0.33994(13) 1.01792(11) 0.82464(6) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.39485(14) 1.12521(11) 0.84940(7) 0.0321(3) Uani 1 1 d . . . . .
H8 H 0.444004 1.137774 0.886264 0.038 Uiso 1 1 calc R U . . .
C9 C 0.37952(14) 1.21336(11) 0.82168(7) 0.0326(3) Uani 1 1 d . . . . .
H9 H 0.418867 1.285626 0.838822 0.039 Uiso 1 1 calc R U . . .
C10 C 0.30630(14) 1.19507(11) 0.76878(7) 0.0302(3) Uani 1 1 d . . . . .
H10 H 0.295055 1.255896 0.749938 0.036 Uiso 1 1 calc R U . . .
C11 C 0.24820(13) 1.09005(10) 0.74205(6) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.35699(14) 0.92648(11) 0.85986(6) 0.0295(3) Uani 1 1 d . . . . .
H12 H 0.321782 0.855048 0.833964 0.035 Uiso 1 1 calc R U . . .
C13 C 0.49670(18) 0.92546(16) 0.87631(9) 0.0500(4) Uani 1 1 d . . . . .
H13A H 0.543729 0.917050 0.839568 0.075 Uiso 1 1 calc R U . . .
H13B H 0.502209 0.864096 0.897963 0.075 Uiso 1 1 calc R U . . .
H13C H 0.533582 0.994588 0.901930 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2797(2) 0.93531(14) 0.91612(7) 0.0467(4) Uani 1 1 d . . . . .
H14A H 0.311180 1.005423 0.942014 0.070 Uiso 1 1 calc R U . . .
H14B H 0.288499 0.874884 0.938004 0.070 Uiso 1 1 calc R U . . .
H14C H 0.189839 0.931276 0.904390 0.070 Uiso 1 1 calc R U . . .
C15 C 0.16791(14) 1.07947(11) 0.68391(7) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.132635 1.000076 0.670310 0.038 Uiso 1 1 calc R U . . .
C16 C 0.24739(17) 1.12255(13) 0.63424(7) 0.0387(3) Uani 1 1 d . . . . .
H16A H 0.193413 1.113777 0.597449 0.058 Uiso 1 1 calc R U . . .
H16B H 0.316894 1.081117 0.626567 0.058 Uiso 1 1 calc R U . . .
H16C H 0.282804 1.200389 0.646871 0.058 Uiso 1 1 calc R U . . .
C17 C 0.05606(15) 1.14212(13) 0.69324(8) 0.0393(3) Uani 1 1 d . . . . .
H17A H 0.089046 1.220680 0.704702 0.059 Uiso 1 1 calc R U . . .
H17B H 0.004444 1.115571 0.725148 0.059 Uiso 1 1 calc R U . . .
H17C H 0.003441 1.129994 0.655808 0.059 Uiso 1 1 calc R U . . .
C18 C 0.23847(12) 0.67081(10) 0.57400(5) 0.0218(2) Uani 1 1 d . . . . .
C19 C 0.27265(13) 0.56653(11) 0.56298(6) 0.0252(3) Uani 1 1 d . . . . .
C20 C 0.31605(15) 0.52989(12) 0.50677(6) 0.0332(3) Uani 1 1 d . . . . .
H20 H 0.340984 0.460004 0.499483 0.040 Uiso 1 1 calc R U . . .
C21 C 0.32321(17) 0.59340(14) 0.46190(6) 0.0391(3) Uani 1 1 d . . . . .
H21 H 0.351894 0.567229 0.423739 0.047 Uiso 1 1 calc R U . . .
C22 C 0.28845(17) 0.69543(13) 0.47269(6) 0.0373(3) Uani 1 1 d . . . . .
H22 H 0.293251 0.738703 0.441385 0.045 Uiso 1 1 calc R U . . .
C23 C 0.24639(13) 0.73700(11) 0.52825(6) 0.0277(3) Uani 1 1 d . . . . .
C24 C 0.25807(15) 0.48856(11) 0.60851(6) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.233243 0.528948 0.646922 0.038 Uiso 1 1 calc R U . . .
C25 C 0.38128(17) 0.44845(13) 0.62151(8) 0.0422(4) Uani 1 1 d . . . . .
H25A H 0.369743 0.404996 0.654282 0.063 Uiso 1 1 calc R U . . .
H25B H 0.449679 0.511622 0.633235 0.063 Uiso 1 1 calc R U . . .
H25C H 0.403688 0.402944 0.585391 0.063 Uiso 1 1 calc R U . . .
C26 C 0.15224(16) 0.39042(14) 0.58777(9) 0.0438(4) Uani 1 1 d . . . . .
H26A H 0.177732 0.345631 0.552127 0.066 Uiso 1 1 calc R U . . .
H26B H 0.074085 0.416586 0.577870 0.066 Uiso 1 1 calc R U . . .
H26C H 0.137038 0.346096 0.620029 0.066 Uiso 1 1 calc R U . . .
C27 C 0.20882(15) 0.85009(12) 0.53656(6) 0.0327(3) Uani 1 1 d . . . . .
H27 H 0.218889 0.880623 0.580375 0.039 Uiso 1 1 calc R U . . .
C28 C 0.29359(18) 0.93042(13) 0.50264(7) 0.0426(4) Uani 1 1 d . . . . .
H28A H 0.383283 0.930541 0.512962 0.064 Uiso 1 1 calc R U . . .
H28B H 0.274702 1.004410 0.514110 0.064 Uiso 1 1 calc R U . . .
H28C H 0.276719 0.907429 0.459256 0.064 Uiso 1 1 calc R U . . .
C29 C 0.07000(18) 0.84410(16) 0.51611(10) 0.0505(4) Uani 1 1 d . . . . .
H29A H 0.058120 0.815534 0.473039 0.076 Uiso 1 1 calc R U . . .
H29B H 0.048019 0.917609 0.523681 0.076 Uiso 1 1 calc R U . . .
H29C H 0.014825 0.795303 0.538505 0.076 Uiso 1 1 calc R U . . .
C30 C 0.21079(12) 0.59287(10) 0.80184(5) 0.0214(2) Uani 1 1 d . . . . .
C31 C 0.28698(12) 0.55383(10) 0.85130(5) 0.0227(2) Uani 1 1 d . . . . .
C32 C 0.11389(13) 0.66151(11) 0.82578(6) 0.0267(3) Uani 1 1 d . . . . .
H32A H 0.157148 0.727043 0.852595 0.040 Uiso 1 1 calc R U . . .
H32B H 0.051764 0.618387 0.848077 0.040 Uiso 1 1 calc R U . . .
H32C H 0.069997 0.683538 0.792172 0.040 Uiso 1 1 calc R U . . .
C33 C 0.14772(12) 0.49879(11) 0.75441(6) 0.0260(3) Uani 1 1 d . . . . .
H33A H 0.111267 0.528097 0.721323 0.039 Uiso 1 1 calc R U . . .
H33B H 0.080002 0.452560 0.772195 0.039 Uiso 1 1 calc R U . . .
H33C H 0.211123 0.454921 0.739060 0.039 Uiso 1 1 calc R U . . .
C34 C 0.32028(14) 0.63960(12) 0.90750(6) 0.0299(3) Uani 1 1 d . . . . .
H34A H 0.242818 0.648324 0.928804 0.045 Uiso 1 1 calc R U . . .
H34B H 0.358614 0.709828 0.895991 0.045 Uiso 1 1 calc R U . . .
H34C H 0.380830 0.615823 0.933839 0.045 Uiso 1 1 calc R U . . .
C35 C 0.22376(14) 0.44563(11) 0.86879(6) 0.0283(3) Uani 1 1 d . . . . .
H35A H 0.277241 0.425658 0.899811 0.042 Uiso 1 1 calc R U . . .
H35B H 0.212952 0.388239 0.833407 0.042 Uiso 1 1 calc R U . . .
H35C H 0.140350 0.453262 0.884434 0.042 Uiso 1 1 calc R U . . .
C36 C 0.57169(12) 0.88497(11) 0.67517(6) 0.0259(3) Uani 1 1 d . . . . .
C37 C 0.67699(12) 0.82681(11) 0.64652(6) 0.0256(3) Uani 1 1 d . . . . .
C38 C 0.62173(16) 0.97617(12) 0.72698(8) 0.0377(3) Uani 1 1 d . . . . .
H38A H 0.550056 0.999751 0.748543 0.057 Uiso 1 1 calc R U . . .
H38B H 0.670625 1.038410 0.711244 0.057 Uiso 1 1 calc R U . . .
H38C H 0.676752 0.949095 0.754533 0.057 Uiso 1 1 calc R U . . .
C39 C 0.48659(14) 0.92447(14) 0.63204(8) 0.0383(4) Uani 1 1 d . . . . .
H39A H 0.449010 0.863036 0.601051 0.057 Uiso 1 1 calc R U . . .
H39B H 0.536728 0.981945 0.613090 0.057 Uiso 1 1 calc R U . . .
H39C H 0.418701 0.954111 0.653959 0.057 Uiso 1 1 calc R U . . .
C40 C 0.79929(13) 0.90467(12) 0.63950(7) 0.0340(3) Uani 1 1 d . . . . .
H40A H 0.861773 0.862805 0.620985 0.051 Uiso 1 1 calc R U . . .
H40B H 0.833243 0.943866 0.679089 0.051 Uiso 1 1 calc R U . . .
H40C H 0.781808 0.957587 0.613899 0.051 Uiso 1 1 calc R U . . .
C41 C 0.63309(16) 0.75386(14) 0.58663(7) 0.0378(3) Uani 1 1 d . . . . .
H41A H 0.624955 0.799812 0.555715 0.057 Uiso 1 1 calc R U . . .
H41B H 0.550483 0.708291 0.590679 0.057 Uiso 1 1 calc R U . . .
H41C H 0.695617 0.706618 0.575046 0.057 Uiso 1 1 calc R U . . .
C42 C 0.55385(11) 0.64419(10) 0.75693(5) 0.0196(2) Uani 1 1 d . . . . .
C43 C 0.67850(11) 0.49298(10) 0.73375(5) 0.0198(2) Uani 1 1 d . . . . .
H43 H 0.656686 0.506130 0.692389 0.024 Uiso 1 1 calc R U . . .
C44 C 0.59132(12) 0.38782(10) 0.74368(6) 0.0244(3) Uani 1 1 d . . . . .
H44A H 0.501727 0.398696 0.741700 0.029 Uiso 1 1 calc R U . . .
H44B H 0.610602 0.371912 0.784286 0.029 Uiso 1 1 calc R U . . .
C45 C 0.60755(13) 0.28967(11) 0.69667(6) 0.0286(3) Uani 1 1 d . . . . .
H45A H 0.553409 0.222480 0.705950 0.034 Uiso 1 1 calc R U . . .
H45B H 0.579400 0.301846 0.656448 0.034 Uiso 1 1 calc R U . . .
C46 C 0.74595(14) 0.27388(11) 0.69590(6) 0.0287(3) Uani 1 1 d . . . . .
H46A H 0.755344 0.214439 0.662873 0.034 Uiso 1 1 calc R U . . .
H46B H 0.770434 0.251611 0.734239 0.034 Uiso 1 1 calc R U . . .
C47 C 0.83449(12) 0.37923(11) 0.68727(6) 0.0266(3) Uani 1 1 d . . . . .
H47A H 0.816978 0.396339 0.646744 0.032 Uiso 1 1 calc R U . . .
H47B H 0.923862 0.367939 0.689855 0.032 Uiso 1 1 calc R U . . .
C48 C 0.81704(12) 0.47632(10) 0.73470(6) 0.0235(2) Uani 1 1 d . . . . .
H48A H 0.842320 0.462506 0.775003 0.028 Uiso 1 1 calc R U . . .
H48B H 0.872722 0.543719 0.726651 0.028 Uiso 1 1 calc R U . . .
C49 C 0.74541(14) 0.70624(13) 0.93073(6) 0.0325(3) Uani 1 1 d . . . . .
C50 C 0.76841(14) 0.58693(13) 0.92845(6) 0.0325(3) Uani 1 1 d . . . . .
C51 C 0.67352(18) 0.74859(17) 0.98439(7) 0.0456(4) Uani 1 1 d . . . . .
H51A H 0.661761 0.823711 0.981926 0.068 Uiso 1 1 calc R U . . .
H51B H 0.722336 0.747927 1.021654 0.068 Uiso 1 1 calc R U . . .
H51C H 0.590239 0.701367 0.984089 0.068 Uiso 1 1 calc R U . . .
C52 C 0.86633(17) 0.78752(15) 0.92523(8) 0.0455(4) Uani 1 1 d . . . . .
H52A H 0.912080 0.759238 0.890796 0.068 Uiso 1 1 calc R U . . .
H52B H 0.920633 0.797594 0.962015 0.068 Uiso 1 1 calc R U . . .
H52C H 0.844106 0.858066 0.919350 0.068 Uiso 1 1 calc R U . . .
C53 C 0.65548(17) 0.51157(16) 0.94856(7) 0.0436(4) Uani 1 1 d . . . . .
H53A H 0.577631 0.518844 0.926784 0.065 Uiso 1 1 calc R U . . .
H53B H 0.647120 0.531922 0.991818 0.065 Uiso 1 1 calc R U . . .
H53C H 0.669012 0.435436 0.940019 0.065 Uiso 1 1 calc R U . . .
C54 C 0.89068(17) 0.57503(17) 0.96069(7) 0.0453(4) Uani 1 1 d . . . . .
H54A H 0.898629 0.497426 0.955555 0.068 Uiso 1 1 calc R U . . .
H54B H 0.888704 0.603299 1.003577 0.068 Uiso 1 1 calc R U . . .
H54C H 0.963556 0.616683 0.943721 0.068 Uiso 1 1 calc R U . . .
B1 B 0.43000(13) 0.61435(11) 0.78369(6) 0.0206(3) Uani 1 1 d . . . . .
B2 B 0.58626(13) 0.72715(11) 0.71735(6) 0.0201(3) Uani 1 1 d . . . . .
B3 B 0.69869(13) 0.61191(12) 0.83633(6) 0.0228(3) Uani 1 1 d . . . . .
C55 C -0.1815(3) 0.2534(2) 0.87541(11) 0.0705(6) Uani 1 1 d . . . . .
H55 H -0.233648 0.300107 0.861939 0.085 Uiso 1 1 calc R U . . .
C56 C -0.2207(2) 0.1917(2) 0.91905(12) 0.0727(7) Uani 1 1 d . . . . .
H56 H -0.299623 0.197178 0.936790 0.087 Uiso 1 1 calc R U . . .
C57 C -0.1472(3) 0.12264(19) 0.93712(10) 0.0705(7) Uani 1 1 d . . . . .
H57 H -0.176651 0.077951 0.966184 0.085 Uiso 1 1 calc R U . . .
C58 C -0.0285(2) 0.11723(18) 0.91305(9) 0.0603(5) Uani 1 1 d . . . . .
H58 H 0.023864 0.070512 0.926383 0.072 Uiso 1 1 calc R U . . .
C59 C 0.0113(2) 0.17990(17) 0.87012(9) 0.0559(5) Uani 1 1 d . . . . .
H59 H 0.091733 0.177230 0.853346 0.067 Uiso 1 1 calc R U . . .
C60 C -0.0657(2) 0.24648(18) 0.85155(10) 0.0612(5) Uani 1 1 d . . . . .
H60 H -0.038245 0.289098 0.821299 0.073 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 N2 119.84(4) . . ?
O3 Mg1 O1 97.82(4) . . ?
O3 Mg1 N1 119.72(4) . . ?
O3 Mg1 N2 114.31(4) . . ?
N1 Mg1 O1 112.94(4) . . ?
N1 Mg1 N2 93.87(4) . . ?
C30 O1 Mg1 132.08(7) . . ?
B1 O1 Mg1 120.09(7) . . ?
B1 O1 C30 106.28(9) . . ?
B1 O2 C31 108.99(9) . . ?
C36 O3 Mg1 129.25(7) . . ?
B2 O3 Mg1 124.52(7) . . ?
B2 O3 C36 106.24(9) . . ?
B2 O4 C37 108.77(9) . . ?
B3 O5 C49 106.58(10) . . ?
B3 O6 C50 105.74(10) . . ?
C2 N1 Mg1 109.72(8) . . ?
C2 N1 C6 119.26(10) . . ?
C6 N1 Mg1 130.32(8) . . ?
C4 N2 Mg1 110.43(8) . . ?
C4 N2 C18 119.24(10) . . ?
C18 N2 Mg1 129.25(8) . . ?
C43 N3 C42 115.56(9) . . ?
B3 N3 C42 117.64(10) . . ?
B3 N3 C43 124.28(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.04(12) . . ?
N1 C2 C3 124.13(11) . . ?
C3 C2 C1 115.78(11) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.90(11) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 123.50(11) . . ?
N2 C4 C5 121.21(11) . . ?
C3 C4 C5 115.25(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.61(11) . . ?
C7 C6 C11 119.40(12) . . ?
C11 C6 N1 119.83(12) . . ?
C6 C7 C12 122.93(12) . . ?
C8 C7 C6 119.07(12) . . ?
C8 C7 C12 117.93(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.68(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.02(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.04(13) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C15 123.62(12) . . ?
C10 C11 C6 118.76(13) . . ?
C10 C11 C15 117.62(12) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 112.94(13) . . ?
C7 C12 C14 109.63(12) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 110.85(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.4 . . ?
C11 C15 C16 111.49(13) . . ?
C11 C15 C17 111.48(12) . . ?
C16 C15 H15 108.4 . . ?
C16 C15 C17 108.57(12) . . ?
C17 C15 H15 108.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 120.29(11) . . ?
C19 C18 C23 120.02(11) . . ?
C23 C18 N2 119.60(11) . . ?
C18 C19 C24 122.68(11) . . ?
C20 C19 C18 119.32(12) . . ?
C20 C19 C24 117.93(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.04(13) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.51(13) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.96(13) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C27 122.98(12) . . ?
C22 C23 C18 118.15(13) . . ?
C22 C23 C27 118.87(12) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 112.52(13) . . ?
C19 C24 C26 110.88(12) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 109.73(12) . . ?
C26 C24 H24 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 112.41(13) . . ?
C23 C27 C29 111.62(13) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 108.70(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 101.34(9) . . ?
O1 C30 C32 111.40(10) . . ?
O1 C30 C33 107.16(9) . . ?
C32 C30 C31 114.01(10) . . ?
C32 C30 C33 109.99(11) . . ?
C33 C30 C31 112.47(10) . . ?
O2 C31 C30 102.59(9) . . ?
O2 C31 C34 107.81(11) . . ?
O2 C31 C35 109.15(10) . . ?
C34 C31 C30 113.33(11) . . ?
C35 C31 C30 113.86(11) . . ?
C35 C31 C34 109.66(10) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 100.30(9) . . ?
O3 C36 C38 107.54(11) . . ?
O3 C36 C39 108.80(11) . . ?
C38 C36 C37 113.08(12) . . ?
C39 C36 C37 115.69(12) . . ?
C39 C36 C38 110.57(13) . . ?
O4 C37 C36 102.22(10) . . ?
O4 C37 C40 109.63(11) . . ?
O4 C37 C41 108.07(11) . . ?
C40 C37 C36 113.57(11) . . ?
C40 C37 C41 110.00(12) . . ?
C41 C37 C36 112.93(12) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 B1 115.40(10) . . ?
B2 C42 N3 117.63(10) . . ?
B2 C42 B1 126.84(11) . . ?
N3 C43 H43 107.0 . . ?
N3 C43 C44 112.21(10) . . ?
N3 C43 C48 113.45(10) . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C48 109.89(10) . . ?
C48 C43 H43 107.0 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 111.84(10) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 110.93(11) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.24(11) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.66(11) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 C47 110.66(10) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
O5 C49 C50 101.89(11) . . ?
O5 C49 C51 108.91(12) . . ?
O5 C49 C52 107.14(12) . . ?
C51 C49 C50 114.84(14) . . ?
C52 C49 C50 113.24(13) . . ?
C52 C49 C51 110.17(14) . . ?
O6 C50 C49 101.61(10) . . ?
O6 C50 C53 106.89(12) . . ?
O6 C50 C54 109.16(12) . . ?
C53 C50 C49 112.84(13) . . ?
C54 C50 C49 115.28(14) . . ?
C54 C50 C53 110.33(13) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 C42 125.79(11) . . ?
O2 B1 O1 108.48(10) . . ?
O2 B1 C42 125.73(11) . . ?
O3 B2 C42 122.44(11) . . ?
O4 B2 O3 107.93(10) . . ?
O4 B2 C42 129.63(11) . . ?
O5 B3 O6 111.42(11) . . ?
O5 B3 N3 123.26(12) . . ?
N3 B3 O6 125.32(12) . . ?
C56 C55 H55 120.6 . . ?
C60 C55 H55 120.6 . . ?
C60 C55 C56 118.9(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(2) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(2) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.8(2) . . ?
C59 C60 H60 119.1 . . ?
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
Mg1 O1 2.0454(9) . ?
Mg1 O3 1.9700(9) . ?
Mg1 N1 2.0411(11) . ?
Mg1 N2 2.0607(11) . ?
O1 C30 1.4896(14) . ?
O1 B1 1.4636(16) . ?
O2 C31 1.4370(15) . ?
O2 B1 1.3895(16) . ?
O3 C36 1.4764(14) . ?
O3 B2 1.4569(16) . ?
O4 C37 1.4435(15) . ?
O4 B2 1.3912(16) . ?
O5 C49 1.4441(16) . ?
O5 B3 1.3893(17) . ?
O6 C50 1.4513(15) . ?
O6 B3 1.3993(17) . ?
N1 C2 1.3383(17) . ?
N1 C6 1.4381(16) . ?
N2 C4 1.3329(16) . ?
N2 C18 1.4448(15) . ?
N3 C42 1.4785(15) . ?
N3 C43 1.4709(15) . ?
N3 B3 1.3988(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5125(17) . ?
C2 C3 1.4053(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4145(18) . ?
C4 C5 1.5145(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4122(19) . ?
C6 C11 1.4170(18) . ?
C7 C8 1.3968(19) . ?
C7 C12 1.5217(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3942(19) . ?
C11 C15 1.525(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(2) . ?
C12 C14 1.530(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.529(2) . ?
C15 C17 1.539(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4037(18) . ?
C18 C23 1.4134(18) . ?
C19 C20 1.3982(18) . ?
C19 C24 1.5136(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 C27 1.5232(19) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(2) . ?
C24 C26 1.528(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.540(2) . ?
C27 C29 1.528(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5498(17) . ?
C30 C32 1.5133(17) . ?
C30 C33 1.5168(18) . ?
C31 C34 1.5240(18) . ?
C31 C35 1.5203(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5438(18) . ?
C36 C38 1.521(2) . ?
C36 C39 1.5076(19) . ?
C37 C40 1.5181(18) . ?
C37 C41 1.526(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 B1 1.4800(18) . ?
C42 B2 1.4726(17) . ?
C43 H43 1.0000 . ?
C43 C44 1.5278(16) . ?
C43 C48 1.5288(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5336(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5243(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5282(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5331(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.549(2) . ?
C49 C51 1.524(2) . ?
C49 C52 1.522(2) . ?
C50 C53 1.523(2) . ?
C50 C54 1.520(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.371(4) . ?
C55 C60 1.370(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.361(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.398(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(3) . ?
C60 H60 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 C31 -168.94(8) . . . . ?
Mg1 O1 C30 C32 -47.32(14) . . . . ?
Mg1 O1 C30 C33 73.03(12) . . . . ?
Mg1 O1 B1 O2 -175.30(7) . . . . ?
Mg1 O1 B1 C42 4.37(16) . . . . ?
Mg1 O3 C36 C37 -148.06(8) . . . . ?
Mg1 O3 C36 C38 93.56(12) . . . . ?
Mg1 O3 C36 C39 -26.24(16) . . . . ?
Mg1 O3 B2 O4 165.18(7) . . . . ?
Mg1 O3 B2 C42 -14.88(16) . . . . ?
Mg1 N1 C2 C1 150.75(9) . . . . ?
Mg1 N1 C2 C3 -26.58(14) . . . . ?
Mg1 N1 C6 C7 -56.35(16) . . . . ?
Mg1 N1 C6 C11 119.07(12) . . . . ?
Mg1 N2 C4 C3 23.71(14) . . . . ?
Mg1 N2 C4 C5 -153.82(9) . . . . ?
Mg1 N2 C18 C19 69.39(15) . . . . ?
Mg1 N2 C18 C23 -107.16(12) . . . . ?
O1 C30 C31 O2 -34.27(11) . . . . ?
O1 C30 C31 C34 81.69(12) . . . . ?
O1 C30 C31 C35 -152.06(10) . . . . ?
O3 C36 C37 O4 -37.30(12) . . . . ?
O3 C36 C37 C40 -155.30(11) . . . . ?
O3 C36 C37 C41 78.57(13) . . . . ?
O5 C49 C50 O6 35.20(13) . . . . ?
O5 C49 C50 C53 -78.90(14) . . . . ?
O5 C49 C50 C54 153.08(12) . . . . ?
N1 C2 C3 C4 -14.8(2) . . . . ?
N1 C6 C7 C8 174.20(12) . . . . ?
N1 C6 C7 C12 -8.90(19) . . . . ?
N1 C6 C11 C10 -173.77(11) . . . . ?
N1 C6 C11 C15 6.20(19) . . . . ?
N2 C18 C19 C20 -175.65(12) . . . . ?
N2 C18 C19 C24 7.67(19) . . . . ?
N2 C18 C23 C22 176.69(13) . . . . ?
N2 C18 C23 C27 -4.5(2) . . . . ?
N3 C42 B1 O1 179.13(10) . . . . ?
N3 C42 B1 O2 -1.26(18) . . . . ?
N3 C42 B2 O3 -173.72(10) . . . . ?
N3 C42 B2 O4 6.21(19) . . . . ?
N3 C43 C44 C45 175.64(10) . . . . ?
N3 C43 C48 C47 -176.52(10) . . . . ?
C1 C2 C3 C4 167.78(12) . . . . ?
C2 N1 C6 C7 113.07(13) . . . . ?
C2 N1 C6 C11 -71.52(15) . . . . ?
C2 C3 C4 N2 16.4(2) . . . . ?
C2 C3 C4 C5 -165.89(12) . . . . ?
C4 N2 C18 C19 -97.44(14) . . . . ?
C4 N2 C18 C23 86.01(15) . . . . ?
C6 N1 C2 C1 -20.70(17) . . . . ?
C6 N1 C2 C3 161.98(11) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C12 C13 128.79(15) . . . . ?
C6 C7 C12 C14 -107.07(15) . . . . ?
C6 C11 C15 C16 -119.09(14) . . . . ?
C6 C11 C15 C17 119.40(14) . . . . ?
C7 C6 C11 C10 1.70(19) . . . . ?
C7 C6 C11 C15 -178.33(12) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C7 C12 C13 -54.29(18) . . . . ?
C8 C7 C12 C14 69.86(18) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 C10 C11 C6 -0.8(2) . . . . ?
C9 C10 C11 C15 179.26(13) . . . . ?
C10 C11 C15 C16 60.88(16) . . . . ?
C10 C11 C15 C17 -60.63(16) . . . . ?
C11 C6 C7 C8 -1.23(19) . . . . ?
C11 C6 C7 C12 175.66(12) . . . . ?
C12 C7 C8 C9 -177.25(13) . . . . ?
C18 N2 C4 C3 -167.15(11) . . . . ?
C18 N2 C4 C5 15.32(17) . . . . ?
C18 C19 C20 C21 -1.4(2) . . . . ?
C18 C19 C24 C25 -126.53(14) . . . . ?
C18 C19 C24 C26 110.15(15) . . . . ?
C18 C23 C27 C28 144.96(14) . . . . ?
C18 C23 C27 C29 -92.58(17) . . . . ?
C19 C18 C23 C22 0.1(2) . . . . ?
C19 C18 C23 C27 178.92(13) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 C25 56.74(18) . . . . ?
C20 C19 C24 C26 -66.58(17) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 -0.7(2) . . . . ?
C21 C22 C23 C27 -179.59(15) . . . . ?
C22 C23 C27 C28 -36.2(2) . . . . ?
C22 C23 C27 C29 86.20(18) . . . . ?
C23 C18 C19 C20 0.9(2) . . . . ?
C23 C18 C19 C24 -175.79(13) . . . . ?
C24 C19 C20 C21 175.49(15) . . . . ?
C30 O1 B1 O2 -7.82(13) . . . . ?
C30 O1 B1 C42 171.84(12) . . . . ?
C31 O2 B1 O1 -15.63(13) . . . . ?
C31 O2 B1 C42 164.70(12) . . . . ?
C32 C30 C31 O2 -154.05(10) . . . . ?
C32 C30 C31 C34 -38.09(15) . . . . ?
C32 C30 C31 C35 88.16(14) . . . . ?
C33 C30 C31 O2 79.84(12) . . . . ?
C33 C30 C31 C34 -164.20(11) . . . . ?
C33 C30 C31 C35 -37.95(14) . . . . ?
C36 O3 B2 O4 -14.57(13) . . . . ?
C36 O3 B2 C42 165.37(12) . . . . ?
C37 O4 B2 O3 -10.87(13) . . . . ?
C37 O4 B2 C42 169.20(13) . . . . ?
C38 C36 C37 O4 76.93(13) . . . . ?
C38 C36 C37 C40 -41.07(15) . . . . ?
C38 C36 C37 C41 -167.20(12) . . . . ?
C39 C36 C37 O4 -154.10(11) . . . . ?
C39 C36 C37 C40 87.90(15) . . . . ?
C39 C36 C37 C41 -38.23(16) . . . . ?
C42 N3 C43 C44 -85.80(12) . . . . ?
C42 N3 C43 C48 148.91(10) . . . . ?
C42 N3 B3 O5 -12.76(18) . . . . ?
C42 N3 B3 O6 166.94(12) . . . . ?
C43 N3 C42 B1 98.40(12) . . . . ?
C43 N3 C42 B2 -85.51(13) . . . . ?
C43 N3 B3 O5 -173.94(11) . . . . ?
C43 N3 B3 O6 5.8(2) . . . . ?
C43 C44 C45 C46 55.86(15) . . . . ?
C44 C43 C48 C47 56.96(13) . . . . ?
C44 C45 C46 C47 -54.07(15) . . . . ?
C45 C46 C47 C48 54.99(15) . . . . ?
C46 C47 C48 C43 -56.54(14) . . . . ?
C48 C43 C44 C45 -57.15(14) . . . . ?
C49 O5 B3 O6 10.13(15) . . . . ?
C49 O5 B3 N3 -170.13(13) . . . . ?
C50 O6 B3 O5 13.78(15) . . . . ?
C50 O6 B3 N3 -165.95(13) . . . . ?
C51 C49 C50 O6 152.74(12) . . . . ?
C51 C49 C50 C53 38.63(17) . . . . ?
C51 C49 C50 C54 -89.38(16) . . . . ?
C52 C49 C50 O6 -79.51(14) . . . . ?
C52 C49 C50 C53 166.38(13) . . . . ?
C52 C49 C50 C54 38.37(17) . . . . ?
B1 O1 C30 C31 25.70(11) . . . . ?
B1 O1 C30 C32 147.32(10) . . . . ?
B1 O1 C30 C33 -92.32(11) . . . . ?
B1 O2 C31 C30 31.45(13) . . . . ?
B1 O2 C31 C34 -88.42(12) . . . . ?
B1 O2 C31 C35 152.53(11) . . . . ?
B1 C42 B2 O3 1.9(2) . . . . ?
B1 C42 B2 O4 -178.21(12) . . . . ?
B2 O3 C36 C37 31.67(12) . . . . ?
B2 O3 C36 C38 -86.71(12) . . . . ?
B2 O3 C36 C39 153.49(12) . . . . ?
B2 O4 C37 C36 30.48(13) . . . . ?
B2 O4 C37 C40 151.24(12) . . . . ?
B2 O4 C37 C41 -88.87(13) . . . . ?
B2 C42 B1 O1 3.5(2) . . . . ?
B2 C42 B1 O2 -176.93(12) . . . . ?
B3 O5 C49 C50 -27.86(14) . . . . ?
B3 O5 C49 C51 -149.58(13) . . . . ?
B3 O5 C49 C52 91.28(14) . . . . ?
B3 O6 C50 C49 -29.81(14) . . . . ?
B3 O6 C50 C53 88.64(14) . . . . ?
B3 O6 C50 C54 -152.02(13) . . . . ?
B3 N3 C42 B1 -64.41(15) . . . . ?
B3 N3 C42 B2 111.68(13) . . . . ?
B3 N3 C43 C44 75.73(15) . . . . ?
B3 N3 C43 C48 -49.56(15) . . . . ?
C55 C56 C57 C58 2.6(4) . . . . ?
C56 C55 C60 C59 0.0(4) . . . . ?
C56 C57 C58 C59 -1.7(4) . . . . ?
C57 C58 C59 C60 -0.1(3) . . . . ?
C58 C59 C60 C55 0.9(3) . . . . ?
C60 C55 C56 C57 -1.7(4) . . . . ?
