#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:09:10 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292931 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/15/1571509.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_1571509
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         'C50 H82 B3 Mg N3 O6, 0.5(C6 H14)'
_chemical_formula_sum            'C53 H89 B3 Mg N3 O6'
_chemical_formula_weight         921.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-09
_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                93.165(3)
_cell_angle_beta                 90.606(2)
_cell_angle_gamma                114.468(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6016(4)
_cell_length_b                   11.9817(4)
_cell_length_c                   21.7312(6)
_cell_measurement_reflns_used    16872
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      30.0910
_cell_measurement_theta_min      3.2020
_cell_volume                     2743.44(17)
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.199
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14354
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0510
_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)+(0.0474P)²+1.4667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10425
_reflns_number_total             14354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01953a2.cif
_cod_data_source_block           e24msh02-cpd-8
_cod_depositor_comments
'Adding full bibliography for 1571507--1571510.cif.'
_cod_original_cell_volume        2743.44(16)
_cod_database_code               1571509
_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. Restrained distances
 C51-C52 \\sim C51A-C52A \\sim C52-C53 \\sim C52A-C53A
 with sigma of 0.005
 C51-C53 \\sim C51A-C53A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51A \\sim C51 \\sim C52 \\sim C53 \\sim C52A \\sim C53A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C51(0.85) H51A(0.85) H51B(0.85) H51C(0.85) C52(0.85) H52A(0.85)
 H52B(0.85) C53(0.85) H53A(0.85) H53B(0.85) C51A(0.15) H51D(0.15) H51E(0.15)
 H51F(0.15) C52A(0.15) H52C(0.15) H52D(0.15) C53A(0.15) H53C(0.15) H53D(0.15)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C46(H46A,H46B), C48(H48A,H48B), C52(H52A,
 H52B), C53(H53A,H53B), C52A(H52C,H52D), C53A(H53C,H53D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.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), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C51A(H51D,H51E,H51F)
;
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 0.22145(4) 0.67103(4) 0.24793(2) 0.01759(11) Uani 1 1 d . . . . .
O1 O 0.54906(10) 0.79922(10) 0.21043(5) 0.0300(3) Uani 1 1 d . . . . .
O2 O 0.47741(10) 0.73809(10) 0.11042(5) 0.0276(2) Uani 1 1 d . . . . .
O3 O 0.34580(11) 0.42252(10) 0.25001(5) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.41941(11) 0.62348(10) 0.30044(5) 0.0284(2) Uani 1 1 d . . . . .
O5 O 0.08761(9) 0.56538(9) 0.18081(4) 0.0193(2) Uani 1 1 d . . . . .
O6 O 0.05803(10) 0.45688(11) 0.08139(5) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.20279(11) 0.83520(11) 0.24862(5) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.12334(11) 0.62033(11) 0.32912(5) 0.0183(2) Uani 1 1 d . . . . .
N3 N 0.25619(11) 0.51670(11) 0.14089(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.06887(16) 0.94991(15) 0.26262(8) 0.0320(4) Uani 1 1 d . . . . .
H1A H 0.141157 1.026272 0.276542 0.048 Uiso 1 1 calc R U . . .
H1B H -0.005459 0.942290 0.286049 0.048 Uiso 1 1 calc R U . . .
H1C H 0.050566 0.951326 0.218614 0.048 Uiso 1 1 calc R U . . .
C2 C 0.10041(14) 0.84121(13) 0.27293(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.01712(14) 0.75273(14) 0.31056(7) 0.0223(3) Uani 1 1 d . . . . .
H3 H -0.0537(16) 0.7673(15) 0.3224(7) 0.022(4) Uiso 1 1 d . . . . .
C4 C 0.03391(13) 0.66023(13) 0.34130(6) 0.0210(3) Uani 1 1 d . . . . .
C5 C -0.05648(16) 0.60965(18) 0.39302(8) 0.0351(4) Uani 1 1 d . . . . .
H5A H -0.053010 0.533676 0.405451 0.053 Uiso 1 1 calc R U . . .
H5B H -0.142935 0.592343 0.378669 0.053 Uiso 1 1 calc R U . . .
H5C H -0.031833 0.670274 0.428349 0.053 Uiso 1 1 calc R U . . .
C6 C 0.28958(14) 0.94373(13) 0.22098(7) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.39671(15) 1.02490(14) 0.25671(8) 0.0267(3) Uani 1 1 d . . . . .
C8 C 0.47848(16) 1.13284(15) 0.23118(9) 0.0328(4) Uani 1 1 d . . . . .
H8 H 0.551639 1.188105 0.254423 0.039 Uiso 1 1 calc R U . . .
C9 C 0.45508(17) 1.16071(15) 0.17294(9) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.510136 1.235926 0.156997 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35164(16) 1.07922(15) 0.13788(8) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.337179 1.098551 0.097517 0.039 Uiso 1 1 calc R U . . .
C11 C 0.26776(15) 0.96903(14) 0.16038(7) 0.0268(3) Uani 1 1 d . . . . .
C12 C 0.41953(15) 0.99858(16) 0.32230(8) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.383708 0.907282 0.324263 0.037 Uiso 1 1 calc R U . . .
C13 C 0.55983(19) 1.0492(3) 0.34129(11) 0.0599(6) Uani 1 1 d . . . . .
H13A H 0.603597 1.017187 0.311664 0.090 Uiso 1 1 calc R U . . .
H13B H 0.569055 1.023794 0.382481 0.090 Uiso 1 1 calc R U . . .
H13C H 0.596946 1.139119 0.341922 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3497(2) 1.0468(2) 0.36838(9) 0.0498(5) Uani 1 1 d . . . . .
H14A H 0.376882 1.135238 0.364823 0.075 Uiso 1 1 calc R U . . .
H14B H 0.369196 1.032014 0.410328 0.075 Uiso 1 1 calc R U . . .
H14C H 0.258184 1.004169 0.359549 0.075 Uiso 1 1 calc R U . . .
C15 C 0.15850(16) 0.87934(16) 0.11923(8) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.098135 0.817965 0.146036 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2055(2) 0.80948(19) 0.07240(9) 0.0474(5) Uani 1 1 d . . . . .
H16A H 0.133253 0.748336 0.047978 0.071 Uiso 1 1 calc R U . . .
H16B H 0.249424 0.767975 0.094146 0.071 Uiso 1 1 calc R U . . .
H16C H 0.264162 0.867277 0.045002 0.071 Uiso 1 1 calc R U . . .
C17 C 0.08499(19) 0.9403(2) 0.08589(10) 0.0478(5) Uani 1 1 d . . . . .
H17A H 0.139532 0.995212 0.056173 0.072 Uiso 1 1 calc R U . . .
H17B H 0.058263 0.987902 0.116071 0.072 Uiso 1 1 calc R U . . .
H17C H 0.010153 0.876946 0.064091 0.072 Uiso 1 1 calc R U . . .
C18 C 0.14495(13) 0.54550(14) 0.37366(6) 0.0207(3) Uani 1 1 d . . . . .
C19 C 0.21362(14) 0.60237(15) 0.42910(7) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.23593(16) 0.52919(17) 0.47118(7) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.281470 0.566519 0.508807 0.038 Uiso 1 1 calc R U . . .
C21 C 0.19364(16) 0.40436(17) 0.45957(8) 0.0338(4) Uani 1 1 d . . . . .
H21 H 0.211157 0.356405 0.488572 0.041 Uiso 1 1 calc R U . . .
C22 C 0.12545(16) 0.34910(16) 0.40539(8) 0.0303(3) Uani 1 1 d . . . . .
H22 H 0.095745 0.262702 0.397677 0.036 Uiso 1 1 calc R U . . .
C23 C 0.09924(14) 0.41764(14) 0.36168(7) 0.0233(3) Uani 1 1 d . . . . .
C24 C 0.26510(17) 0.74032(16) 0.44494(8) 0.0334(4) Uani 1 1 d . . . . .
H24 H 0.235960 0.778071 0.411643 0.040 Uiso 1 1 calc R U . . .
C25 C 0.40933(19) 0.79920(19) 0.44857(11) 0.0502(5) Uani 1 1 d . . . . .
H25A H 0.439675 0.760527 0.479676 0.075 Uiso 1 1 calc R U . . .
H25B H 0.439497 0.887233 0.460037 0.075 Uiso 1 1 calc R U . . .
H25C H 0.441668 0.787765 0.408333 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2152(3) 0.7684(3) 0.50651(11) 0.0667(7) Uani 1 1 d . . . . .
H26A H 0.122715 0.724218 0.505908 0.100 Uiso 1 1 calc R U . . .
H26B H 0.238861 0.856957 0.512423 0.100 Uiso 1 1 calc R U . . .
H26C H 0.252286 0.741962 0.540416 0.100 Uiso 1 1 calc R U . . .
C27 C 0.01414(15) 0.35080(14) 0.30552(7) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.024818 0.412273 0.274281 0.032 Uiso 1 1 calc R U . . .
C28 C -0.12441(18) 0.2964(2) 0.32360(10) 0.0555(6) Uani 1 1 d . . . . .
H28A H -0.135239 0.242029 0.357217 0.083 Uiso 1 1 calc R U . . .
H28B H -0.178435 0.249356 0.287929 0.083 Uiso 1 1 calc R U . . .
H28C H -0.148384 0.362941 0.337264 0.083 Uiso 1 1 calc R U . . .
C29 C 0.04397(19) 0.24866(18) 0.27535(9) 0.0418(4) Uani 1 1 d . . . . .
H29A H 0.132353 0.282686 0.263075 0.063 Uiso 1 1 calc R U . . .
H29B H -0.012133 0.211845 0.238838 0.063 Uiso 1 1 calc R U . . .
H29C H 0.030889 0.185651 0.304711 0.063 Uiso 1 1 calc R U . . .
C30 C 0.65798(15) 0.85837(15) 0.17271(8) 0.0324(4) Uani 1 1 d . . . . .
C31 C 0.73436(18) 0.98913(17) 0.19897(10) 0.0451(5) Uani 1 1 d . . . . .
H31A H 0.679284 1.032786 0.202145 0.068 Uiso 1 1 calc R U . . .
H31B H 0.803718 1.031375 0.171708 0.068 Uiso 1 1 calc R U . . .
H31C H 0.769372 0.987631 0.239996 0.068 Uiso 1 1 calc R U . . .
C32 C 0.73838(17) 0.78511(19) 0.17665(11) 0.0450(5) Uani 1 1 d . . . . .
H32A H 0.760671 0.782008 0.219948 0.068 Uiso 1 1 calc R U . . .
H32B H 0.815921 0.824916 0.153934 0.068 Uiso 1 1 calc R U . . .
H32C H 0.690127 0.701385 0.158583 0.068 Uiso 1 1 calc R U . . .
C33 C 0.59572(16) 0.84740(15) 0.10764(8) 0.0312(4) Uani 1 1 d . . . . .
C34 C 0.56105(19) 0.95315(17) 0.09579(10) 0.0439(5) Uani 1 1 d . . . . .
H34A H 0.507932 0.933478 0.057910 0.066 Uiso 1 1 calc R U . . .
H34B H 0.638439 1.027640 0.091226 0.066 Uiso 1 1 calc R U . . .
H34C H 0.514309 0.966827 0.130561 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6695(2) 0.82604(19) 0.05434(10) 0.0475(5) Uani 1 1 d . . . . .
H35A H 0.683459 0.751976 0.060175 0.071 Uiso 1 1 calc R U . . .
H35B H 0.751455 0.896930 0.052964 0.071 Uiso 1 1 calc R U . . .
H35C H 0.621272 0.815433 0.015527 0.071 Uiso 1 1 calc R U . . .
C36 C 0.33994(13) 0.60072(13) 0.19212(6) 0.0179(3) Uani 1 1 d . . . . .
C37 C 0.38879(16) 0.38000(16) 0.30186(7) 0.0297(3) Uani 1 1 d . . . . .
H37A H 0.406676 0.308716 0.288250 0.036 Uiso 1 1 calc R U . . .
H37B H 0.321258 0.352455 0.332259 0.036 Uiso 1 1 calc R U . . .
C38 C 0.50768(16) 0.48047(17) 0.33222(8) 0.0324(4) Uani 1 1 d . . . . .
C39 C 0.47481(17) 0.58735(17) 0.35053(7) 0.0341(4) Uani 1 1 d . . . . .
H39A H 0.414781 0.564172 0.384495 0.041 Uiso 1 1 calc R U . . .
H39B H 0.552708 0.658308 0.366159 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5440(2) 0.4348(2) 0.39098(9) 0.0492(5) Uani 1 1 d . . . . .
H40A H 0.471090 0.404641 0.417586 0.074 Uiso 1 1 calc R U . . .
H40B H 0.614783 0.502540 0.413060 0.074 Uiso 1 1 calc R U . . .
H40C H 0.569252 0.367948 0.379747 0.074 Uiso 1 1 calc R U . . .
C41 C 0.61708(17) 0.5179(2) 0.28802(9) 0.0440(5) Uani 1 1 d . . . . .
H41A H 0.638392 0.447917 0.278423 0.066 Uiso 1 1 calc R U . . .
H41B H 0.691155 0.586455 0.307390 0.066 Uiso 1 1 calc R U . . .
H41C H 0.591817 0.543180 0.249896 0.066 Uiso 1 1 calc R U . . .
C42 C 0.30194(14) 0.44303(14) 0.09661(7) 0.0219(3) Uani 1 1 d . . . . .
C43 C 0.43551(14) 0.45652(15) 0.11350(7) 0.0255(3) Uani 1 1 d . . . . .
H43A H 0.495567 0.542525 0.111446 0.038 Uiso 1 1 calc R U . . .
H43B H 0.459048 0.404636 0.084454 0.038 Uiso 1 1 calc R U . . .
H43C H 0.437551 0.431034 0.155433 0.038 Uiso 1 1 calc R U . . .
C44 C 0.21228(16) 0.30668(15) 0.09882(8) 0.0316(4) Uani 1 1 d . . . . .
H44A H 0.214365 0.280755 0.140655 0.047 Uiso 1 1 calc R U . . .
H44B H 0.239437 0.257517 0.069818 0.047 Uiso 1 1 calc R U . . .
H44C H 0.125791 0.294685 0.087407 0.047 Uiso 1 1 calc R U . . .
C45 C 0.30435(16) 0.48484(17) 0.03092(7) 0.0300(3) Uani 1 1 d . . . . .
H45A H 0.217734 0.466124 0.016258 0.045 Uiso 1 1 calc R U . . .
H45B H 0.341105 0.441517 0.003526 0.045 Uiso 1 1 calc R U . . .
H45C H 0.355767 0.573576 0.031065 0.045 Uiso 1 1 calc R U . . .
C46 C -0.04172(13) 0.55381(14) 0.17865(7) 0.0233(3) Uani 1 1 d . . . . .
H46A H -0.041576 0.632826 0.167414 0.028 Uiso 1 1 calc R U . . .
H46B H -0.076237 0.537735 0.220308 0.028 Uiso 1 1 calc R U . . .
C47 C -0.12825(14) 0.45231(14) 0.13317(7) 0.0234(3) Uani 1 1 d . . . . .
C48 C -0.05931(14) 0.46702(17) 0.07314(7) 0.0286(3) Uani 1 1 d . . . . .
H48A H -0.113441 0.403043 0.041808 0.034 Uiso 1 1 calc R U . . .
H48B H -0.043105 0.548295 0.057810 0.034 Uiso 1 1 calc R U . . .
C49 C -0.15988(18) 0.32510(16) 0.15581(9) 0.0412(4) Uani 1 1 d . . . . .
H49A H -0.081353 0.315010 0.163162 0.062 Uiso 1 1 calc R U . . .
H49B H -0.213347 0.262310 0.124552 0.062 Uiso 1 1 calc R U . . .
H49C H -0.205272 0.316200 0.194288 0.062 Uiso 1 1 calc R U . . .
C50 C -0.25000(14) 0.47026(17) 0.12326(8) 0.0302(4) Uani 1 1 d . . . . .
H50A H -0.291401 0.466240 0.162669 0.045 Uiso 1 1 calc R U . . .
H50B H -0.307205 0.405408 0.093906 0.045 Uiso 1 1 calc R U . . .
H50C H -0.229417 0.550627 0.106874 0.045 Uiso 1 1 calc R U . . .
B1 B 0.45259(16) 0.71390(15) 0.17167(8) 0.0216(3) Uani 1 1 d . . . . .
B2 B 0.36943(15) 0.54481(15) 0.24853(7) 0.0201(3) Uani 1 1 d . . . . .
B3 B 0.13479(15) 0.51180(15) 0.13280(7) 0.0200(3) Uani 1 1 d . . . . .
C51 C 0.7751(3) 0.8755(3) 0.39953(19) 0.0753(10) Uani 0.85 1 d D U P A 1
H51A H 0.756117 0.895828 0.358658 0.113 Uiso 0.85 1 calc R U P A 1
H51B H 0.709279 0.874180 0.427759 0.113 Uiso 0.85 1 calc R U P A 1
H51C H 0.777407 0.794588 0.396456 0.113 Uiso 0.85 1 calc R U P A 1
C52 C 0.9017(3) 0.9708(3) 0.42365(12) 0.0612(7) Uani 0.85 1 d D U P A 1
H52A H 0.968155 0.968817 0.395937 0.073 Uiso 0.85 1 calc R U P A 1
H52B H 0.901266 1.053117 0.422835 0.073 Uiso 0.85 1 calc R U P A 1
C53 C 0.9347(3) 0.9520(3) 0.48811(14) 0.0572(8) Uani 0.85 1 d D U P A 1
H53A H 0.933635 0.869052 0.489152 0.069 Uiso 0.85 1 calc R U P A 1
H53B H 0.869380 0.955742 0.516021 0.069 Uiso 0.85 1 calc R U P A 1
C51A C 0.796(2) 0.941(2) 0.3916(8) 0.073(3) Uani 0.15 1 d D U P B 2
H51D H 0.824256 1.029728 0.388690 0.110 Uiso 0.15 1 calc R U P B 2
H51E H 0.703538 0.900145 0.384932 0.110 Uiso 0.15 1 calc R U P B 2
H51F H 0.836295 0.909203 0.360088 0.110 Uiso 0.15 1 calc R U P B 2
C52A C 0.8314(17) 0.9162(17) 0.4545(8) 0.082(4) Uani 0.15 1 d D U P B 2
H52C H 0.820255 0.829694 0.454495 0.098 Uiso 0.15 1 calc R U P B 2
H52D H 0.774426 0.928360 0.485175 0.098 Uiso 0.15 1 calc R U P B 2
C53A C 0.9668(19) 1.000(2) 0.4729(11) 0.089(6) Uani 0.15 1 d D U P B 2
H53C H 1.018004 0.990078 0.438623 0.107 Uiso 0.15 1 calc R U P B 2
H53D H 0.972096 1.084627 0.471770 0.107 Uiso 0.15 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O5 Mg1 N1 101.75(5) . . ?
O5 Mg1 N2 102.57(5) . . ?
O5 Mg1 C36 80.87(5) . . ?
N1 Mg1 N2 93.13(5) . . ?
N1 Mg1 C36 131.39(5) . . ?
N2 Mg1 C36 134.22(5) . . ?
B1 O1 C30 107.11(12) . . ?
B1 O2 C33 108.81(12) . . ?
B2 O3 C37 120.09(12) . . ?
B2 O4 C39 120.36(13) . . ?
C46 O5 Mg1 123.71(8) . . ?
B3 O5 Mg1 114.62(9) . . ?
B3 O5 C46 121.46(11) . . ?
B3 O6 C48 120.34(12) . . ?
C2 N1 Mg1 118.78(10) . . ?
C2 N1 C6 116.55(12) . . ?
C6 N1 Mg1 124.55(9) . . ?
C4 N2 Mg1 117.97(10) . . ?
C4 N2 C18 116.90(12) . . ?
C18 N2 Mg1 125.14(9) . . ?
C36 N3 C42 121.95(11) . . ?
B3 N3 C36 118.04(11) . . ?
B3 N3 C42 119.95(12) . . ?
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 120.40(13) . . ?
N1 C2 C3 124.11(13) . . ?
C3 C2 C1 115.47(13) . . ?
C2 C3 H3 114.2(10) . . ?
C4 C3 C2 129.87(13) . . ?
C4 C3 H3 115.0(10) . . ?
N2 C4 C3 124.67(13) . . ?
N2 C4 C5 120.83(14) . . ?
C3 C4 C5 114.46(13) . . ?
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 117.87(14) . . ?
C7 C6 C11 120.83(14) . . ?
C11 C6 N1 121.30(13) . . ?
C6 C7 C12 120.90(14) . . ?
C8 C7 C6 118.21(15) . . ?
C8 C7 C12 120.84(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.34(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.89(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.44(16) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.05(14) . . ?
C10 C11 C6 118.21(15) . . ?
C10 C11 C15 119.73(15) . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C13 113.04(15) . . ?
C7 C12 C14 111.26(15) . . ?
C13 C12 H12 107.4 . . ?
C13 C12 C14 110.11(16) . . ?
C14 C12 H12 107.4 . . ?
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 107.6 . . ?
C11 C15 C16 110.49(15) . . ?
C11 C15 C17 113.39(15) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 109.95(16) . . ?
C17 C15 H15 107.6 . . ?
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 119.18(13) . . ?
C23 C18 N2 120.39(13) . . ?
C23 C18 C19 120.43(14) . . ?
C18 C19 C24 122.95(14) . . ?
C20 C19 C18 118.54(15) . . ?
C20 C19 C24 118.51(14) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.62(15) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.51(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.42(16) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.25(13) . . ?
C22 C23 C18 118.46(14) . . ?
C22 C23 C27 119.12(14) . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C26 111.24(17) . . ?
C25 C24 C19 111.38(15) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 109.10(17) . . ?
C26 C24 H24 108.3 . . ?
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 108.1 . . ?
C23 C27 C28 109.75(14) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 C23 113.93(14) . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 108.74(16) . . ?
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 109.33(14) . . ?
O1 C30 C32 106.64(14) . . ?
O1 C30 C33 102.67(12) . . ?
C31 C30 C32 109.37(16) . . ?
C31 C30 C33 114.83(15) . . ?
C32 C30 C33 113.43(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?
O2 C33 C30 102.48(12) . . ?
O2 C33 C34 107.06(14) . . ?
O2 C33 C35 108.19(14) . . ?
C34 C33 C30 113.40(15) . . ?
C34 C33 C35 110.04(15) . . ?
C35 C33 C30 114.99(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 Mg1 107.14(8) . . ?
N3 C36 B1 115.26(12) . . ?
N3 C36 B2 118.89(12) . . ?
B1 C36 Mg1 106.51(9) . . ?
B2 C36 Mg1 90.79(9) . . ?
B2 C36 B1 114.12(12) . . ?
O3 C37 H37A 109.4 . . ?
O3 C37 H37B 109.4 . . ?
O3 C37 C38 111.20(13) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 C40 109.53(16) . . ?
C37 C38 C41 110.70(15) . . ?
C39 C38 C37 106.69(13) . . ?
C39 C38 C40 108.48(15) . . ?
C39 C38 C41 111.43(16) . . ?
C41 C38 C40 109.92(15) . . ?
O4 C39 C38 112.80(13) . . ?
O4 C39 H39A 109.0 . . ?
O4 C39 H39B 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C43 112.83(12) . . ?
N3 C42 C44 108.24(12) . . ?
N3 C42 C45 110.44(12) . . ?
C43 C42 C44 107.46(13) . . ?
C43 C42 C45 107.28(12) . . ?
C44 C42 C45 110.55(13) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 H46A 108.8 . . ?
O5 C46 H46B 108.8 . . ?
O5 C46 C47 113.64(11) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 C48 106.79(12) . . ?
C46 C47 C49 112.07(13) . . ?
C46 C47 C50 108.28(12) . . ?
C48 C47 C49 110.14(14) . . ?
C48 C47 C50 109.62(13) . . ?
C49 C47 C50 109.86(14) . . ?
O6 C48 C47 111.15(12) . . ?
O6 C48 H48A 109.4 . . ?
O6 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 B1 C36 125.69(14) . . ?
O2 B1 O1 110.73(13) . . ?
O2 B1 C36 123.34(14) . . ?
O3 B2 O4 120.00(14) . . ?
O3 B2 C36 123.49(13) . . ?
O4 B2 C36 116.48(13) . . ?
O6 B3 O5 118.45(13) . . ?
O6 B3 N3 123.45(13) . . ?
N3 B3 O5 118.10(13) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.2(3) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 C53 112.9(3) . 2_776 ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C53 C53 H53A 109.0 2_776 . ?
C53 C53 H53B 109.0 2_776 . ?
H53A C53 H53B 107.8 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C52A C51A H51E 109.5 . . ?
C52A C51A H51F 109.5 . . ?
C51A C52A H52C 109.4 . . ?
C51A C52A H52D 109.4 . . ?
C51A C52A C53A 111.3(11) . . ?
H52C C52A H52D 108.0 . . ?
C53A C52A H52C 109.4 . . ?
C53A C52A H52D 109.4 . . ?
C52A C53A H53C 105.6 . . ?
C52A C53A H53D 105.6 . . ?
C53A C53A C52A 127(2) 2_776 . ?
C53A C53A H53C 105.6 2_776 . ?
C53A C53A H53D 105.6 2_776 . ?
H53C C53A H53D 106.1 . . ?
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 O5 2.0642(11) . ?
Mg1 N1 2.0654(13) . ?
Mg1 N2 2.0894(12) . ?
Mg1 C36 2.2254(14) . ?
O1 C30 1.4543(19) . ?
O1 B1 1.394(2) . ?
O2 C33 1.4575(19) . ?
O2 B1 1.386(2) . ?
O3 C37 1.4283(18) . ?
O3 B2 1.377(2) . ?
O4 C39 1.4328(19) . ?
O4 B2 1.3831(19) . ?
O5 C46 1.4485(16) . ?
O5 B3 1.4245(18) . ?
O6 C48 1.4264(18) . ?
O6 B3 1.3736(19) . ?
N1 C2 1.3323(18) . ?
N1 C6 1.4423(18) . ?
N2 C4 1.3334(18) . ?
N2 C18 1.4424(18) . ?
N3 C36 1.4966(17) . ?
N3 C42 1.5139(17) . ?
N3 B3 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(2) . ?
C2 C3 1.411(2) . ?
C3 H3 0.943(17) . ?
C3 C4 1.404(2) . ?
C4 C5 1.518(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.410(2) . ?
C6 C11 1.411(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.520(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.518(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(3) . ?
C12 C14 1.528(3) . ?
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 1.527(3) . ?
C15 C17 1.532(3) . ?
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 1.411(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.524(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C27 1.522(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.522(3) . ?
C24 C26 1.538(3) . ?
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 1.529(2) . ?
C27 C29 1.521(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 1.519(2) . ?
C30 C32 1.527(3) . ?
C30 C33 1.555(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.513(2) . ?
C33 C35 1.520(2) . ?
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 B1 1.535(2) . ?
C36 B2 1.530(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(2) . ?
C38 C39 1.515(3) . ?
C38 C40 1.538(2) . ?
C38 C41 1.529(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
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 C43 1.529(2) . ?
C42 C44 1.535(2) . ?
C42 C45 1.535(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(2) . ?
C47 C48 1.518(2) . ?
C47 C49 1.524(2) . ?
C47 C50 1.529(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.505(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.501(3) . ?
C53 C53 1.535(6) 2_776 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C51A C52A 1.506(5) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.506(5) . ?
C53A C53A 1.40(4) 2_776 ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
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 O5 C46 C47 -168.40(9) . . . . ?
Mg1 O5 B3 O6 -169.65(11) . . . . ?
Mg1 O5 B3 N3 11.10(17) . . . . ?
Mg1 N1 C2 C1 -167.14(11) . . . . ?
Mg1 N1 C2 C3 14.80(19) . . . . ?
Mg1 N1 C6 C7 -86.61(15) . . . . ?
Mg1 N1 C6 C11 94.07(15) . . . . ?
Mg1 N2 C4 C3 -13.21(19) . . . . ?
Mg1 N2 C4 C5 169.23(12) . . . . ?
Mg1 N2 C18 C19 103.00(14) . . . . ?
Mg1 N2 C18 C23 -76.36(16) . . . . ?
Mg1 C36 B1 O1 67.10(16) . . . . ?
Mg1 C36 B1 O2 -119.08(13) . . . . ?
Mg1 C36 B2 O3 124.13(13) . . . . ?
Mg1 C36 B2 O4 -54.19(13) . . . . ?
O1 C30 C33 O2 -27.03(15) . . . . ?
O1 C30 C33 C34 88.00(16) . . . . ?
O1 C30 C33 C35 -144.15(14) . . . . ?
O3 C37 C38 C39 57.79(17) . . . . ?
O3 C37 C38 C40 175.02(14) . . . . ?
O3 C37 C38 C41 -63.61(18) . . . . ?
O5 C46 C47 C48 -47.91(17) . . . . ?
O5 C46 C47 C49 72.78(17) . . . . ?
O5 C46 C47 C50 -165.89(12) . . . . ?
N1 C2 C3 C4 15.6(3) . . . . ?
N1 C6 C7 C8 -177.38(13) . . . . ?
N1 C6 C7 C12 -0.1(2) . . . . ?
N1 C6 C11 C10 176.29(14) . . . . ?
N1 C6 C11 C15 -5.0(2) . . . . ?
N2 C18 C19 C20 -178.75(13) . . . . ?
N2 C18 C19 C24 0.9(2) . . . . ?
N2 C18 C23 C22 178.22(13) . . . . ?
N2 C18 C23 C27 -6.6(2) . . . . ?
N3 C36 B1 O1 -174.24(13) . . . . ?
N3 C36 B1 O2 -0.4(2) . . . . ?
N3 C36 B2 O3 14.0(2) . . . . ?
N3 C36 B2 O4 -164.33(12) . . . . ?
C1 C2 C3 C4 -162.51(16) . . . . ?
C2 N1 C6 C7 97.37(16) . . . . ?
C2 N1 C6 C11 -81.95(17) . . . . ?
C2 C3 C4 N2 -16.4(3) . . . . ?
C2 C3 C4 C5 161.32(16) . . . . ?
C4 N2 C18 C19 -76.70(17) . . . . ?
C4 N2 C18 C23 103.95(15) . . . . ?
C6 N1 C2 C1 9.1(2) . . . . ?
C6 N1 C2 C3 -168.94(14) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C6 C7 C12 C13 149.65(17) . . . . ?
C6 C7 C12 C14 -85.85(19) . . . . ?
C6 C11 C15 C16 -101.91(18) . . . . ?
C6 C11 C15 C17 134.14(16) . . . . ?
C7 C6 C11 C10 -3.0(2) . . . . ?
C7 C6 C11 C15 175.67(14) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C8 C7 C12 C13 -33.1(2) . . . . ?
C8 C7 C12 C14 91.39(19) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C6 1.5(2) . . . . ?
C9 C10 C11 C15 -177.25(16) . . . . ?
C10 C11 C15 C16 76.7(2) . . . . ?
C10 C11 C15 C17 -47.2(2) . . . . ?
C11 C6 C7 C8 1.9(2) . . . . ?
C11 C6 C7 C12 179.25(14) . . . . ?
C12 C7 C8 C9 -176.58(15) . . . . ?
C18 N2 C4 C3 166.50(14) . . . . ?
C18 N2 C4 C5 -11.0(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C18 C19 C24 C25 -114.90(18) . . . . ?
C18 C19 C24 C26 123.16(18) . . . . ?
C18 C23 C27 C28 -97.38(19) . . . . ?
C18 C23 C27 C29 140.43(15) . . . . ?
C19 C18 C23 C22 -1.1(2) . . . . ?
C19 C18 C23 C27 174.01(13) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C20 C19 C24 C25 64.8(2) . . . . ?
C20 C19 C24 C26 -57.2(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C21 C22 C23 C27 -174.74(15) . . . . ?
C22 C23 C27 C28 77.7(2) . . . . ?
C22 C23 C27 C29 -44.5(2) . . . . ?
C23 C18 C19 C20 0.6(2) . . . . ?
C23 C18 C19 C24 -179.70(14) . . . . ?
C24 C19 C20 C21 -179.18(15) . . . . ?
C30 O1 B1 O2 -17.35(17) . . . . ?
C30 O1 B1 C36 157.13(14) . . . . ?
C31 C30 C33 O2 -145.58(14) . . . . ?
C31 C30 C33 C34 -30.5(2) . . . . ?
C31 C30 C33 C35 97.30(18) . . . . ?
C32 C30 C33 O2 87.63(15) . . . . ?
C32 C30 C33 C34 -157.34(15) . . . . ?
C32 C30 C33 C35 -29.5(2) . . . . ?
C33 O2 B1 O1 -1.34(17) . . . . ?
C33 O2 B1 C36 -175.97(13) . . . . ?
C36 N3 C42 C43 4.68(18) . . . . ?
C36 N3 C42 C44 123.46(14) . . . . ?
C36 N3 C42 C45 -115.38(14) . . . . ?
C36 N3 B3 O5 -13.3(2) . . . . ?
C36 N3 B3 O6 167.54(14) . . . . ?
C37 O3 B2 O4 -8.7(2) . . . . ?
C37 O3 B2 C36 173.02(13) . . . . ?
C37 C38 C39 O4 -52.27(18) . . . . ?
C39 O4 B2 O3 15.0(2) . . . . ?
C39 O4 B2 C36 -166.66(13) . . . . ?
C40 C38 C39 O4 -170.19(15) . . . . ?
C41 C38 C39 O4 68.67(19) . . . . ?
C42 N3 C36 Mg1 -174.63(10) . . . . ?
C42 N3 C36 B1 67.06(17) . . . . ?
C42 N3 C36 B2 -73.87(16) . . . . ?
C42 N3 B3 O5 169.67(12) . . . . ?
C42 N3 B3 O6 -9.5(2) . . . . ?
C46 O5 B3 O6 5.3(2) . . . . ?
C46 O5 B3 N3 -173.97(13) . . . . ?
C46 C47 C48 O6 60.03(17) . . . . ?
C48 O6 B3 O5 7.7(2) . . . . ?
C48 O6 B3 N3 -173.09(15) . . . . ?
C49 C47 C48 O6 -61.89(17) . . . . ?
C50 C47 C48 O6 177.12(13) . . . . ?
B1 O1 C30 C31 149.57(15) . . . . ?
B1 O1 C30 C32 -92.29(16) . . . . ?
B1 O1 C30 C33 27.22(16) . . . . ?
B1 O2 C33 C30 17.84(15) . . . . ?
B1 O2 C33 C34 -101.72(16) . . . . ?
B1 O2 C33 C35 139.73(15) . . . . ?
B1 C36 B2 O3 -127.36(15) . . . . ?
B1 C36 B2 O4 54.32(17) . . . . ?
B2 O3 C37 C38 -29.09(19) . . . . ?
B2 O4 C39 C38 17.7(2) . . . . ?
B2 C36 B1 O1 -31.4(2) . . . . ?
B2 C36 B1 O2 142.38(14) . . . . ?
B3 O5 C46 C47 17.14(19) . . . . ?
B3 O6 C48 C47 -41.7(2) . . . . ?
B3 N3 C36 Mg1 8.36(15) . . . . ?
B3 N3 C36 B1 -109.95(15) . . . . ?
B3 N3 C36 B2 109.12(15) . . . . ?
B3 N3 C42 C43 -178.37(13) . . . . ?
B3 N3 C42 C44 -59.58(17) . . . . ?
B3 N3 C42 C45 61.57(17) . . . . ?
C51 C52 C53 C53 178.8(3) . . . 2_776 ?
C51A C52A C53A C53A -177(4) . . . 2_776 ?
