#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:33:03 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 299168 $
#$URL: svn://www.crystallography.net/cod/cif/2/31/27/2312754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312754
loop_
_publ_author_name
'Loroño-González, Marcos A'
'Loroño-González, Daniel J'
_publ_section_title
;
 Magnesium and potassium scorpionate complexes based on
 dihydrobis(pyrazolyl)borate.
;
_journal_coeditor_code           UX3011
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              131
_journal_page_last               139
_journal_paper_doi               10.1107/S2053229625000750
_journal_volume                  81
_journal_year                    2025
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_iupac          '[Mg (C6 H8 B1 N4) (C4 H8 O)3] (C28 H28 B)'
_chemical_formula_moiety         'C18 H32 B Mg N4 O3, C28 H28 B'
_chemical_formula_sum            'C46 H60 B2 Mg N4 O3'
_chemical_formula_weight         762.91
_chemical_name_systematic
'[Dihydridobis(pyrazol-1-yl)borato-κ²N,N']tris(tetrahydrofuran-κO)magnesium(II) tetrabenzylborate'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.012(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.567(2)
_cell_length_b                   23.718(4)
_cell_length_c                   15.746(3)
_cell_measurement_reflns_used    4734
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     4381.2(13)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1994)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2018 (Sheldrick, 2018)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24686
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8972
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0683P)²+ 2.94073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                5690
_reflns_number_total             8972
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            ux3011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2312754--2312755.cif.'
_cod_original_cell_volume        4381.1(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312754
_cod_database_fobs_code          2312754
_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_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.6444(4) 0.6392(2) -0.0157(3) 0.0491(12) Uani d . 1 1 . .
H H1A 0.6588 0.6534 -0.0873 0.059 Uiso calc R 1 1 . .
H H1B 0.6935 0.6743 0.0449 0.059 Uiso calc R 1 1 . .
N N1 0.4848(2) 0.63113(13) 0.04207(19) 0.0396(8) Uani d . 1 1 A .
N N2 0.5151(2) 0.63711(13) -0.0315(2) 0.0392(8) Uani d . 1 1 . .
C C1 0.3713(3) 0.63177(19) 0.0109(3) 0.0520(11) Uani d . 1 1 . .
H H1 0.3265 0.6284 0.0480 0.062 Uiso calc R 1 1 . .
C C2 0.3274(3) 0.63790(18) -0.0821(3) 0.0504(11) Uani d . 1 1 . .
H H2 0.2495 0.6394 -0.1206 0.060 Uiso calc R 1 1 . .
C C3 0.4209(3) 0.64139(16) -0.1064(2) 0.0445(10) Uani d . 1 1 . .
H H3 0.4196 0.6461 -0.1667 0.053 Uiso calc R 1 1 . .
N N3 0.6908(2) 0.55942(13) 0.09296(18) 0.0354(7) Uani d . 1 1 A .
N N4 0.6937(2) 0.57983(13) 0.01375(19) 0.0373(7) Uani d . 1 1 . .
C C4 0.7418(3) 0.50909(17) 0.1049(3) 0.0442(10) Uani d . 1 1 . .
H H4 0.7522 0.4851 0.1556 0.053 Uiso calc R 1 1 . .
C C5 0.7775(3) 0.49661(18) 0.0336(3) 0.0479(10) Uani d . 1 1 . .
H H5 0.8157 0.4636 0.0255 0.057 Uiso calc R 1 1 . .
C C6 0.7457(3) 0.54217(17) -0.0222(2) 0.0417(10) Uani d . 1 1 . .
H H6 0.7583 0.5467 -0.0778 0.050 Uiso calc R 1 1 . .
Mg Mg1 0.62665(9) 0.61705(5) 0.16424(7) 0.0315(3) Uani d . 1 1 . .
O O1 0.579(3) 0.6820(11) 0.215(4) 0.033(2) Uani d PDU 0.326(4) 1 A 1
C C7 0.6193(15) 0.7389(13) 0.209(2) 0.056(2) Uani d PDU 0.326(4) 1 A 1
H H7A 0.6936 0.7456 0.2587 0.067 Uiso calc PR 0.326(4) 1 A 1
H H7B 0.6287 0.7446 0.1502 0.067 Uiso calc PR 0.326(4) 1 A 1
C C8 0.533(2) 0.7771(10) 0.218(4) 0.091(4) Uani d PDU 0.326(4) 1 A 1
H H8A 0.5226 0.8098 0.1769 0.109 Uiso calc PR 0.326(4) 1 A 1
H H8B 0.5557 0.7912 0.2816 0.109 Uiso calc PR 0.326(4) 1 A 1
C C9 0.4265(15) 0.7436(10) 0.1936(15) 0.063(2) Uani d PDU 0.326(4) 1 A 1
H H9A 0.3753 0.7584 0.2237 0.076 Uiso calc PR 0.326(4) 1 A 1
H H9B 0.3853 0.7431 0.1269 0.076 Uiso calc PR 0.326(4) 1 A 1
C C10 0.470(3) 0.6868(10) 0.228(2) 0.039(2) Uani d PDU 0.326(4) 1 A 1
H H10A 0.4807 0.6832 0.2935 0.047 Uiso calc PR 0.326(4) 1 A 1
H H10B 0.4166 0.6571 0.1937 0.047 Uiso calc PR 0.326(4) 1 A 1
O O1A 0.5670(16) 0.6837(5) 0.2256(18) 0.033(2) Uani d PDU 0.67 1 A 2
C C7A 0.5789(6) 0.7415(5) 0.1990(10) 0.056(2) Uani d PDU 0.67 1 A 2
H H71A 0.6533 0.7572 0.2383 0.067 Uiso calc PR 0.674(4) 1 A 2
H H72A 0.5749 0.7427 0.1351 0.067 Uiso calc PR 0.674(4) 1 A 2
C C8A 0.4874(11) 0.7736(4) 0.2090(16) 0.091(4) Uani d PDU 0.67 1 A 2
H H81A 0.4467 0.7946 0.1522 0.109 Uiso calc PR 0.674(4) 1 A 2
H H82A 0.5179 0.8012 0.2591 0.109 Uiso calc PR 0.674(4) 1 A 2
C C9A 0.4091(7) 0.7348(4) 0.2291(7) 0.063(2) Uani d PDU 0.67 1 A 2
H H91A 0.3362 0.7327 0.1767 0.076 Uiso calc PR 0.674(4) 1 A 2
H H92A 0.3931 0.7479 0.2829 0.076 Uiso calc PR 0.674(4) 1 A 2
C C10A 0.4642(12) 0.6791(5) 0.2470(9) 0.039(2) Uani d PDU 0.67 1 A 2
H H10C 0.4833 0.6685 0.3116 0.047 Uiso calc PR 0.674(4) 1 A 2
H H10D 0.4128 0.6500 0.2084 0.047 Uiso calc PR 0.674(4) 1 A 2
O O2 0.5747(2) 0.55987(10) 0.23507(15) 0.0385(6) Uani d . 1 1 A .
C C11 0.6241(4) 0.55195(18) 0.3331(3) 0.0546(11) Uani d . 1 1 . .
H H11A 0.6149 0.5865 0.3652 0.066 Uiso calc R 1 1 A .
H H11B 0.7063 0.5431 0.3522 0.066 Uiso calc R 1 1 . .
C C12 0.5609(3) 0.50390(18) 0.3539(3) 0.0537(11) Uani d . 1 1 A .
H H12A 0.4926 0.5172 0.3654 0.064 Uiso calc R 1 1 . .
H H12B 0.6102 0.4823 0.4073 0.064 Uiso calc R 1 1 . .
C C13 0.5285(4) 0.46926(18) 0.2689(4) 0.0673(14) Uani d . 1 1 . .
H H13A 0.4625 0.4446 0.2627 0.081 Uiso calc R 1 1 A .
H H13B 0.5931 0.4457 0.2679 0.081 Uiso calc R 1 1 . .
C C14 0.4981(4) 0.51355(19) 0.1950(3) 0.0620(13) Uani d . 1 1 A .
H H14A 0.5102 0.4991 0.1401 0.074 Uiso calc R 1 1 . .
H H14B 0.4176 0.5254 0.1780 0.074 Uiso calc R 1 1 . .
O O3 0.7841(10) 0.6401(10) 0.2469(10) 0.042(3) Uani d PDU 0.674(4) 1 A 1
C C15 0.8153(16) 0.6659(7) 0.3360(10) 0.039(3) Uani d PDU 0.674(4) 1 A 1
H H15A 0.7555 0.6596 0.3624 0.046 Uiso calc PR 0.674(4) 1 A 1
H H15B 0.8279 0.7069 0.3330 0.046 Uiso calc PR 0.674(4) 1 A 1
C C16 0.9222(17) 0.6367(11) 0.3898(8) 0.045(3) Uani d PDU 0.674(4) 1 A 1
H H16A 0.9060 0.6002 0.4134 0.054 Uiso calc PR 0.674(4) 1 A 1
H H16B 0.9691 0.6602 0.4415 0.054 Uiso calc PR 0.674(4) 1 A 1
C C17 0.9821(11) 0.6275(16) 0.3225(11) 0.053(3) Uani d PDU 0.674(4) 1 A 1
H H17A 1.0460 0.6544 0.3338 0.063 Uiso calc PR 0.674(4) 1 A 1
H H17B 1.0120 0.5886 0.3268 0.063 Uiso calc PR 0.674(4) 1 A 1
C C18 0.8918(9) 0.6377(4) 0.2310(7) 0.061(3) Uani d PD 0.674(4) 1 A 1
H H18A 0.9058 0.6737 0.2049 0.074 Uiso calc PR 0.674(4) 1 A 1
H H18B 0.8905 0.6067 0.1886 0.074 Uiso calc PR 0.674(4) 1 A 1
O O3A 0.793(2) 0.630(2) 0.258(2) 0.042(3) Uani d PDU 0.33 1 A 2
C C15A 0.829(4) 0.6537(16) 0.348(2) 0.039(3) Uani d PDU 0.33 1 A 2
H H15C 0.7724 0.6449 0.3769 0.046 Uiso calc PR 0.326(4) 1 A 2
H H15D 0.8360 0.6951 0.3456 0.046 Uiso calc PR 0.326(4) 1 A 2
C C16A 0.941(4) 0.628(3) 0.4006(17) 0.045(3) Uani d PDU 0.33 1 A 2
H H16C 0.9313 0.5909 0.4263 0.054 Uiso calc PR 0.326(4) 1 A 2
H H16D 0.9869 0.6529 0.4505 0.054 Uiso calc PR 0.326(4) 1 A 2
C C17A 0.994(2) 0.621(3) 0.328(2) 0.053(3) Uani d PDU 0.33 1 A 2
H H17C 1.0320 0.6566 0.3210 0.063 Uiso calc PR 0.326(4) 1 A 2
H H17D 1.0496 0.5901 0.3431 0.063 Uiso calc PR 0.326(4) 1 A 2
C C18A 0.894(2) 0.6086(10) 0.2444(15) 0.061(3) Uani d PD 0.33 1 A 2
H H18C 0.9027 0.6269 0.1909 0.074 Uiso calc PR 0.326(4) 1 A 2
H H18D 0.8868 0.5674 0.2337 0.074 Uiso calc PR 0.326(4) 1 A 2
B B2 0.8904(3) 0.60031(17) 0.7098(3) 0.0286(9) Uani d . 1 1 . .
C C19 0.8216(3) 0.59049(15) 0.5987(2) 0.0313(8) Uani d . 1 1 . .
H H19A 0.8718 0.6033 0.5664 0.038 Uiso calc R 1 1 . .
H H19B 0.8096 0.5495 0.5878 0.038 Uiso calc R 1 1 . .
C C20 0.7091(3) 0.61917(15) 0.5567(2) 0.0299(8) Uani d . 1 1 . .
C C21 0.6067(3) 0.59382(17) 0.5505(2) 0.0400(9) Uani d . 1 1 . .
H H21 0.6080 0.5562 0.5717 0.048 Uiso calc R 1 1 . .
C C22 0.5034(3) 0.62130(19) 0.5147(2) 0.0506(11) Uani d . 1 1 . .
H H22 0.4355 0.6026 0.5120 0.061 Uiso calc R 1 1 . .
C C23 0.4982(3) 0.6751(2) 0.4831(2) 0.0505(11) Uani d . 1 1 . .
H H23 0.4272 0.6942 0.4589 0.061 Uiso calc R 1 1 . .
C C24 0.5983(4) 0.70156(17) 0.4868(2) 0.0477(11) Uani d . 1 1 . .
H H24 0.5958 0.7390 0.4646 0.057 Uiso calc R 1 1 . .
C C25 0.7017(3) 0.67372(16) 0.5227(2) 0.0405(9) Uani d . 1 1 . .
H H25 0.7692 0.6924 0.5242 0.049 Uiso calc R 1 1 . .
C C26 0.8892(3) 0.66946(14) 0.7302(2) 0.0330(8) Uani d . 1 1 . .
H H26A 0.9290 0.6889 0.6945 0.040 Uiso calc R 1 1 . .
H H26B 0.8088 0.6822 0.7061 0.040 Uiso calc R 1 1 . .
C C27 0.9410(3) 0.68947(14) 0.8268(2) 0.0362(9) Uani d . 1 1 . .
C C28 0.8798(3) 0.68674(15) 0.8858(2) 0.0400(9) Uani d . 1 1 . .
H H28 0.8042 0.6723 0.8635 0.048 Uiso calc R 1 1 . .
C C29 0.9259(4) 0.70439(16) 0.9758(3) 0.0525(11) Uani d . 1 1 . .
H H29 0.8825 0.7019 1.0141 0.063 Uiso calc R 1 1 . .
C C30 1.0355(4) 0.72555(18) 1.0090(3) 0.0640(13) Uani d . 1 1 . .
H H30 1.0680 0.7379 1.0703 0.077 Uiso calc R 1 1 . .
C C31 1.0979(4) 0.72861(19) 0.9523(3) 0.0626(13) Uani d . 1 1 . .
H H31 1.1735 0.7430 0.9747 0.075 Uiso calc R 1 1 . .
C C32 1.0503(3) 0.71084(17) 0.8635(3) 0.0500(11) Uani d . 1 1 . .
H H32 1.0944 0.7134 0.8257 0.060 Uiso calc R 1 1 . .
C C33 0.8232(3) 0.56812(14) 0.7702(2) 0.0309(8) Uani d . 1 1 . .
H H33A 0.8531 0.5842 0.8323 0.037 Uiso calc R 1 1 . .
H H33B 0.7418 0.5787 0.7434 0.037 Uiso calc R 1 1 . .
C C34 0.8285(3) 0.50506(14) 0.7797(2) 0.0293(8) Uani d . 1 1 . .
C C35 0.7581(3) 0.46897(15) 0.7134(2) 0.0362(9) Uani d . 1 1 . .
H H35 0.7069 0.4846 0.6584 0.043 Uiso calc R 1 1 . .
C C36 0.7604(3) 0.41112(16) 0.7249(3) 0.0459(10) Uani d . 1 1 . .
H H36 0.7102 0.3878 0.6787 0.055 Uiso calc R 1 1 . .
C C37 0.8349(3) 0.38738(16) 0.8030(3) 0.0447(10) Uani d . 1 1 . .
H H37 0.8362 0.3477 0.8113 0.054 Uiso calc R 1 1 . .
C C38 0.9082(3) 0.42166(17) 0.8697(3) 0.0470(10) Uani d . 1 1 . .
H H38 0.9608 0.4056 0.9237 0.056 Uiso calc R 1 1 . .
C C39 0.9042(3) 0.47935(16) 0.8571(2) 0.0388(9) Uani d . 1 1 . .
H H39 0.9553 0.5024 0.9031 0.047 Uiso calc R 1 1 . .
C C40 1.0217(3) 0.57507(15) 0.7412(2) 0.0324(8) Uani d . 1 1 . .
H H40A 1.0669 0.5923 0.8005 0.039 Uiso calc R 1 1 . .
H H40B 1.0181 0.5341 0.7515 0.039 Uiso calc R 1 1 . .
C C41 1.0856(2) 0.58351(14) 0.6781(2) 0.0275(8) Uani d . 1 1 . .
C C42 1.0879(3) 0.54099(15) 0.6177(2) 0.0382(9) Uani d . 1 1 . .
H H42 1.0516 0.5061 0.6192 0.046 Uiso calc R 1 1 . .
C C43 1.1418(3) 0.54827(18) 0.5554(3) 0.0482(10) Uani d . 1 1 . .
H H43 1.1407 0.5186 0.5145 0.058 Uiso calc R 1 1 . .
C C44 1.1965(3) 0.59784(19) 0.5520(3) 0.0458(10) Uani d . 1 1 . .
H H44 1.2335 0.6027 0.5094 0.055 Uiso calc R 1 1 . .
C C45 1.1966(3) 0.64035(17) 0.6117(3) 0.0437(10) Uani d . 1 1 . .
H H45 1.2345 0.6749 0.6107 0.052 Uiso calc R 1 1 . .
C C46 1.1418(3) 0.63313(15) 0.6735(2) 0.0357(9) Uani d . 1 1 . .
H H46 1.1429 0.6631 0.7139 0.043 Uiso calc R 1 1 . .
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'
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'
Mg Mg 0.0486 0.0363 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 B1 N4 . . 107.7(3) yes
N4 B1 H1A . . 110.2 no
N2 B1 H1A . . 110.2 no
N4 B1 H1B . . 110.2 no
N2 B1 H1B . . 110.2 no
H1A B1 H1B . . 108.5 no
C1 N1 N2 . . 106.1(3) no
C1 N1 Mg1 . . 140.7(3) no
N2 N1 Mg1 . . 112.9(2) no
C3 N2 N1 . . 109.3(3) no
C3 N2 B1 . . 132.9(3) no
N1 N2 B1 . . 117.8(3) no
N1 C1 C2 . . 111.2(4) no
N1 C1 H1 . . 124.4 no
C2 C1 H1 . . 124.4 no
C3 C2 C1 . . 104.4(3) no
C3 C2 H2 . . 127.8 no
C1 C2 H2 . . 127.8 no
N2 C3 C2 . . 109.0(3) no
N2 C3 H3 . . 125.5 no
C2 C3 H3 . . 125.5 no
C4 N3 N4 . . 106.2(3) no
C4 N3 Mg1 . . 139.6(2) no
N4 N3 Mg1 . . 113.7(2) no
C6 N4 N3 . . 109.2(3) no
C6 N4 B1 . . 133.1(3) no
N3 N4 B1 . . 117.6(3) no
N3 C4 C5 . . 110.9(3) no
N3 C4 H4 . . 124.6 no
C5 C4 H4 . . 124.6 no
C6 C5 C4 . . 104.4(4) no
C6 C5 H5 . . 127.8 no
C4 C5 H5 . . 127.8 no
N4 C6 C5 . . 109.3(3) no
N4 C6 H6 . . 125.4 no
C5 C6 H6 . . 125.4 no
O1 Mg1 O3 . . 83.9(15) no
O1 Mg1 O2 . . 95.5(10) no
O3 Mg1 O2 . . 105.3(6) no
O1 Mg1 N3 . . 167.6(10) no
O3 Mg1 N3 . . 92.6(5) no
O2 Mg1 N3 . . 96.93(12) no
O1 Mg1 O3A . . 88.3(19) no
O3 Mg1 O3A . . 8(2) no
O2 Mg1 O3A . . 98.6(14) no
N3 Mg1 O3A . . 89.7(10) no
O1 Mg1 O1A . . 4.9(13) no
O3 Mg1 O1A . . 85.9(8) no
O2 Mg1 O1A . . 90.7(4) no
N3 Mg1 O1A . . 172.4(4) no
O3A Mg1 O1A . . 89.8(12) no
O1 Mg1 N1 . . 88.1(16) no
O3 Mg1 N1 . . 148.4(7) no
O2 Mg1 N1 . . 105.91(12) no
N1 Mg1 N3 . . 88.67(12) yes
O3A Mg1 N1 . . 155.5(15) no
O1A Mg1 N1 . . 88.7(7) no
C10 O1 C7 . . 107.7(14) no
C10 O1 Mg1 . . 125(3) no
C7 O1 Mg1 . . 123(2) no
C8 C7 O1 . . 106.4(13) no
C8 C7 H7A . . 110.5 no
O1 C7 H7A . . 110.6 no
C8 C7 H7B . . 110.3 no
O1 C7 H7B . . 110.4 no
H7A C7 H7B . . 108.6 no
C7 C8 C9 . . 105.8(14) no
C7 C8 H8A . . 110.7 no
C9 C8 H8A . . 110.4 no
C7 C8 H8B . . 110.5 no
C9 C8 H8B . . 110.6 no
H8A C8 H8B . . 108.7 no
C10 C9 C8 . . 102.2(15) no
C10 C9 H9A . . 111.1 no
C8 C9 H9A . . 111.3 no
C10 C9 H9B . . 111.4 no
C8 C9 H9B . . 111.4 no
H9A C9 H9B . . 109.2 no
O1 C10 C9 . . 105.1(14) no
O1 C10 H10A . . 110.7 no
C9 C10 H10A . . 110.9 no
O1 C10 H10B . . 110.6 no
C9 C10 H10B . . 110.7 no
H10A C10 H10B . . 108.8 no
C10A O1A C7A . . 109.2(6) no
C10A O1A Mg1 . . 122.5(11) no
C7A O1A Mg1 . . 118.7(10) no
C8A C7A O1A . . 107.5(7) no
C8A C7A H71A . . 110.2 no
O1A C7A H71A . . 110.2 no
C8A C7A H72A . . 110.3 no
O1A C7A H72A . . 110.2 no
H71A C7A H72A . . 108.5 no
C7A C8A C9A . . 108.4(7) no
C7A C8A H81A . . 109.9 no
C9A C8A H81A . . 109.9 no
C7A C8A H82A . . 110.1 no
C9A C8A H82A . . 110.1 no
H81A C8A H82A . . 108.4 no
C8A C9A C10A . . 107.5(6) no
C8A C9A H91A . . 110.4 no
C10A C9A H91A . . 110.2 no
C8A C9A H92A . . 110.1 no
C10A C9A H92A . . 110.2 no
H91A C9A H92A . . 108.5 no
O1A C10A C9A . . 106.5(7) no
O1A C10A H10C . . 110.4 no
C9A C10A H10C . . 110.5 no
O1A C10A H10D . . 110.4 no
C9A C10A H10D . . 110.4 no
H10C C10A H10D . . 108.6 no
C14 O2 C11 . . 109.2(3) no
C14 O2 Mg1 . . 124.6(2) no
C11 O2 Mg1 . . 125.2(2) no
O2 C11 C12 . . 105.9(3) no
O2 C11 H11A . . 110.6 no
C12 C11 H11A . . 110.6 no
O2 C11 H11B . . 110.6 no
C12 C11 H11B . . 110.6 no
H11A C11 H11B . . 108.7 no
C11 C12 C13 . . 102.6(3) no
C11 C12 H12A . . 111.2 no
C13 C12 H12A . . 111.2 no
C11 C12 H12B . . 111.2 no
C13 C12 H12B . . 111.2 no
H12A C12 H12B . . 109.2 no
C12 C13 C14 . . 102.7(3) no
C12 C13 H13A . . 111.2 no
C14 C13 H13A . . 111.2 no
C12 C13 H13B . . 111.2 no
C14 C13 H13B . . 111.2 no
H13A C13 H13B . . 109.1 no
O2 C14 C13 . . 104.3(3) no
O2 C14 H14A . . 110.9 no
C13 C14 H14A . . 110.9 no
O2 C14 H14B . . 110.9 no
C13 C14 H14B . . 110.9 no
H14A C14 H14B . . 108.9 no
C15 O3 C18 . . 103.7(9) no
C15 O3 Mg1 . . 127.0(10) no
C18 O3 Mg1 . . 129.3(10) no
O3 C15 C16 . . 103.3(7) no
O3 C15 H15A . . 111.0 no
C16 C15 H15A . . 111.1 no
O3 C15 H15B . . 111.1 no
C16 C15 H15B . . 111.2 no
H15A C15 H15B . . 109.1 no
C15 C16 C17 . . 104.1(8) no
C15 C16 H16A . . 111.0 no
C17 C16 H16A . . 111.0 no
C15 C16 H16B . . 110.9 no
C17 C16 H16B . . 110.9 no
H16A C16 H16B . . 108.9 no
C18 C17 C16 . . 104.7(7) no
C18 C17 H17A . . 110.9 no
C16 C17 H17A . . 110.8 no
C18 C17 H17B . . 110.7 no
C16 C17 H17B . . 110.8 no
H17A C17 H17B . . 108.9 no
O3 C18 C17 . . 105.6(8) no
O3 C18 H18A . . 110.6 no
C17 C18 H18A . . 110.5 no
O3 C18 H18B . . 110.7 no
C17 C18 H18B . . 110.7 no
H18A C18 H18B . . 108.7 no
C15A O3A C18A . . 107.2(13) no
C15A O3A Mg1 . . 129(2) no
C18A O3A Mg1 . . 123(2) no
O3A C15A C16A . . 106.8(15) no
O3A C15A H15C . . 110.5 no
C16A C15A H15C . . 110.5 no
O3A C15A H15D . . 110.2 no
C16A C15A H15D . . 110.2 no
H15C C15A H15D . . 108.6 no
C15A C16A C17A . . 101.9(16) no
C15A C16A H16C . . 111.2 no
C17A C16A H16C . . 111.4 no
C15A C16A H16D . . 111.6 no
C17A C16A H16D . . 111.4 no
H16C C16A H16D . . 109.3 no
C18A C17A C16A . . 103.0(16) no
C18A C17A H17C . . 111.2 no
C18A C17A H17D . . 111.1 no
C16A C17A H17D . . 111.2 no
H17C C17A H17D . . 109.1 no
O3A C18A C17A . . 107.9(14) no
O3A C18A H18C . . 110.0 no
C17A C18A H18C . . 110.1 no
O3A C18A H18D . . 110.2 no
C17A C18A H18D . . 110.2 no
H18C C18A H18D . . 108.5 no
C40 B2 C19 . . 110.5(3) no
C40 B2 C26 . . 112.0(3) no
C19 B2 C26 . . 107.7(3) no
C40 B2 C33 . . 108.5(3) no
C19 B2 C33 . . 110.9(3) no
C26 B2 C33 . . 107.3(3) no
B2 C19 C20 . . 117.0(3) yes
C20 C19 H19A . . 108.0 no
B2 C19 H19A . . 108.0 no
C20 C19 H19B . . 108.0 no
B2 C19 H19B . . 108.0 no
H19A C19 H19B . . 107.3 no
C25 C20 C21 . . 116.3(3) no
C25 C20 C19 . . 121.1(3) no
C21 C20 C19 . . 122.6(3) no
C22 C21 C20 . . 122.4(4) no
C22 C21 H21 . . 118.8 no
C20 C21 H21 . . 118.8 no
C23 C22 C21 . . 120.5(4) no
C23 C22 H22 . . 119.8 no
C21 C22 H22 . . 119.8 no
C22 C23 C24 . . 118.9(4) no
C22 C23 H23 . . 120.5 no
C24 C23 H23 . . 120.5 no
C25 C24 C23 . . 120.3(4) no
C25 C24 H24 . . 119.8 no
C23 C24 H24 . . 119.8 no
C24 C25 C20 . . 121.6(4) no
C24 C25 H25 . . 119.2 no
C20 C25 H25 . . 119.2 no
B2 C26 C27 . . 118.4(3) yes
C27 C26 H26A . . 107.7 no
B2 C26 H26A . . 107.7 no
C27 C26 H26B . . 107.7 no
B2 C26 H26B . . 107.7 no
H26A C26 H26B . . 107.1 no
C32 C27 C28 . . 116.0(3) no
C32 C27 C26 . . 123.0(3) no
C28 C27 C26 . . 121.0(3) no
C29 C28 C27 . . 122.3(4) no
C29 C28 H28 . . 118.9 no
C27 C28 H28 . . 118.9 no
C30 C29 C28 . . 119.4(4) no
C30 C29 H29 . . 120.3 no
C28 C29 H29 . . 120.3 no
C29 C30 C31 . . 119.6(4) no
C29 C30 H30 . . 120.2 no
C31 C30 H30 . . 120.2 no
C32 C31 C30 . . 119.9(4) no
C32 C31 H31 . . 120.1 no
C30 C31 H31 . . 120.1 no
C31 C32 C27 . . 122.9(4) no
C31 C32 H32 . . 118.6 no
C27 C32 H32 . . 118.6 no
B2 C33 C34 . . 120.0(3) yes
C34 C33 H33A . . 107.3 no
B2 C33 H33A . . 107.3 no
C34 C33 H33B . . 107.3 no
B2 C33 H33B . . 107.3 no
H33A C33 H33B . . 106.9 no
C39 C34 C35 . . 116.0(3) no
C39 C34 C33 . . 121.1(3) no
C35 C34 C33 . . 122.9(3) no
C36 C35 C34 . . 122.2(3) no
C36 C35 H35 . . 118.9 no
C34 C35 H35 . . 118.9 no
C37 C36 C35 . . 120.0(4) no
C37 C36 H36 . . 120.0 no
C35 C36 H36 . . 120.0 no
C36 C37 C38 . . 119.6(4) no
C36 C37 H37 . . 120.2 no
C38 C37 H37 . . 120.2 no
C39 C38 C37 . . 119.5(4) no
C39 C38 H38 . . 120.2 no
C37 C38 H38 . . 120.2 no
C38 C39 C34 . . 122.6(4) no
C38 C39 H39 . . 118.7 no
C34 C39 H39 . . 118.7 no
B2 C40 C41 . . 117.8(3) yes
C41 C40 H40A . . 107.9 no
B2 C40 H40A . . 107.9 no
C41 C40 H40B . . 107.9 no
B2 C40 H40B . . 107.9 no
H40A C40 H40B . . 107.2 no
C46 C41 C42 . . 116.2(3) no
C46 C41 C40 . . 123.5(3) no
C42 C41 C40 . . 120.2(3) no
C43 C42 C41 . . 121.8(4) no
C43 C42 H42 . . 119.1 no
C41 C42 H42 . . 119.1 no
C44 C43 C42 . . 120.8(4) no
C44 C43 H43 . . 119.6 no
C42 C43 H43 . . 119.6 no
C43 C44 C45 . . 118.6(4) no
C43 C44 H44 . . 120.7 no
C45 C44 H44 . . 120.7 no
C44 C45 C46 . . 120.5(4) no
C44 C45 H45 . . 119.7 no
C46 C45 H45 . . 119.7 no
C45 C46 C41 . . 122.1(4) no
C45 C46 H46 . . 119.0 no
C41 C46 H46 . . 119.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O1 . 1.930(3) no
Mg1 O3 . 2.015(15) no
Mg1 O2 . 2.008(3) no
Mg1 O3A . 2.10(3) no
Mg1 O1A . 2.125(14) no
B1 N2 . 1.551(5) yes
B1 N4 . 1.544(6) yes
B1 H1A . 1.2500 no
B1 H1B . 1.2500 no
N1 C1 . 1.332(5) no
N1 N2 . 1.350(4) no
Mg1 N1 . 2.129(3) yes
N2 C3 . 1.344(4) no
C1 C2 . 1.374(5) no
C1 H1 . 0.9500 no
C2 C3 . 1.362(5) no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
N3 C4 . 1.337(5) no
N3 N4 . 1.351(4) no
Mg1 N3 . 2.103(3) yes
N4 C6 . 1.346(4) no
C4 C5 . 1.382(5) no
C4 H4 . 0.9500 no
C5 C6 . 1.359(4) no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
O1 C10 . 1.458(4) no
O1 C7 . 1.458(4) no
C7 C8 . 1.457(4) no
C7 H7A . 0.9900 no
C7 H7B . 0.9900 no
C8 C9 . 1.486(8) no
C8 H8A . 0.9900 no
C8 H8B . 0.9900 no
C9 C10 . 1.483(8) no
C9 H9A . 0.9900 no
C9 H9B . 0.9900 no
C10 H10A . 0.9900 no
C10 H10B . 0.9900 no
O1A C10A . 1.452(5) no
O1A C7A . 1.458(7) no
C7A C8A . 1.434(7) no
C7A H71A . 0.9900 no
C7A H72A . 0.9900 no
C8A C9A . 1.463(8) no
C8A H81A . 0.9900 no
C8A H82A . 0.9900 no
C9A C10A . 1.472(5) no
C9A H91A . 0.9900 no
C9A H92A . 0.9900 no
C10A H10C . 0.9900 no
C10A H10D . 0.9900 no
O2 C14 . 1.447(4) no
O2 C11 . 1.455(4) no
C11 C12 . 1.491(4) no
C11 H11A . 0.9900 no
C11 H11B . 0.9900 no
C12 C13 . 1.496(4) no
C12 H12A . 0.9900 no
C12 H12B . 0.9900 no
C13 C14 . 1.512(4) no
C13 H13A . 0.9900 no
C13 H13B . 0.9900 no
C14 H14A . 0.9900 no
C14 H14B . 0.9900 no
O3 C15 . 1.450(8) no
O3 C18 . 1.462(10) no
C15 C16 . 1.479(4) no
C15 H15A . 0.9900 no
C15 H15B . 0.9900 no
C16 C17 . 1.519(4) no
C16 H16A . 0.9900 no
C16 H16B . 0.9900 no
C17 C18 . 1.499(11) no
C17 H17A . 0.9900 no
C17 H17B . 0.9900 no
C18 H18A . 0.9900 no
C18 H18B . 0.9900 no
O3A C15A . 1.444(11) no
O3A C18A . 1.449(11) no
C15A C16A . 1.485(11) no
C15A H15C . 0.9900 no
C15A H15D . 0.9900 no
C16A C17A . 1.522(12) no
C16A H16C . 0.9900 no
C16A H16D . 0.9900 no
C17A C18A . 1.492(12) no
C17A H17C . 0.9900 no
C17A H17D . 0.9900 no
C18A H18C . 0.9900 no
C18A H18D . 0.9900 no
B2 C19 . 1.665(5) yes
B2 C26 . 1.672(5) yes
B2 C33 . 1.667(5) yes
B2 C40 . 1.655(5) yes
C19 C20 . 1.493(4) no
C19 H19A . 0.9900 no
C19 H19B . 0.9900 no
C20 C25 . 1.390(5) no
C20 C21 . 1.392(5) no
C21 C22 . 1.379(5) no
C21 H21 . 0.9500 no
C22 C23 . 1.363(6) no
C22 H22 . 0.9500 no
C23 C24 . 1.388(6) no
C23 H23 . 0.9500 no
C24 C25 . 1.385(5) no
C24 H24 . 0.9500 no
C25 H25 . 0.9500 no
C26 C27 . 1.501(5) no
C26 H26A . 0.9900 no
C26 H26B . 0.9900 no
C27 C32 . 1.381(5) no
C27 C28 . 1.404(5) no
C28 C29 . 1.389(5) no
C28 H28 . 0.9500 no
C29 C30 . 1.381(6) no
C29 H29 . 0.9500 no
C30 C31 . 1.385(6) no
C30 H30 . 0.9500 no
C31 C32 . 1.375(5) no
C31 H31 . 0.9500 no
C32 H32 . 0.9500 no
C33 C34 . 1.502(5) no
C33 H33A . 0.9900 no
C33 H33B . 0.9900 no
C34 C39 . 1.389(5) no
C34 C35 . 1.394(5) no
C35 C36 . 1.383(5) no
C35 H35 . 0.9500 no
C36 C37 . 1.371(5) no
C36 H36 . 0.9500 no
C37 C38 . 1.385(5) no
C37 H37 . 0.9500 no
C38 C39 . 1.381(5) no
C38 H38 . 0.9500 no
C39 H39 . 0.9500 no
C40 C41 . 1.498(4) no
C40 H40A . 0.9900 no
C40 H40B . 0.9900 no
C41 C46 . 1.388(5) no
C41 C42 . 1.394(5) no
C42 C43 . 1.389(5) no
C42 H42 . 0.9500 no
C43 C44 . 1.373(6) no
C43 H43 . 0.9500 no
C44 C45 . 1.378(5) no
C44 H44 . 0.9500 no
C45 C46 . 1.389(5) no
C45 H45 . 0.9500 no
C46 H46 . 0.9500 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 N1 N2 C3 . . . . 0.1(4) no
Mg1 N1 N2 C3 . . . . 175.2(2) no
C1 N1 N2 B1 . . . . 178.7(4) no
Mg1 N1 N2 B1 . . . . -6.1(4) no
N4 B1 N2 C3 . . . . -111.8(4) no
N4 B1 N2 N1 . . . . 69.9(4) no
N2 N1 C1 C2 . . . . 0.2(5) no
Mg1 N1 C1 C2 . . . . -172.7(3) no
N1 C1 C2 C3 . . . . -0.4(5) no
N1 N2 C3 C2 . . . . -0.3(4) no
B1 N2 C3 C2 . . . . -178.7(4) no
C1 C2 C3 N2 . . . . 0.4(5) no
C4 N3 N4 C6 . . . . 0.2(4) no
Mg1 N3 N4 C6 . . . . 174.2(2) no
C4 N3 N4 B1 . . . . -177.6(3) no
Mg1 N3 N4 B1 . . . . -3.6(4) no
N2 B1 N4 C6 . . . . 119.4(4) no
N2 B1 N4 N3 . . . . -63.4(4) no
N4 N3 C4 C5 . . . . -0.2(4) no
Mg1 N3 C4 C5 . . . . -171.8(3) no
N3 C4 C5 C6 . . . . 0.2(5) no
N3 N4 C6 C5 . . . . -0.1(4) no
B1 N4 C6 C5 . . . . 177.3(4) no
C4 C5 C6 N4 . . . . -0.1(4) no
C4 N3 Mg1 O1 . . . . 146(7) no
N4 N3 Mg1 O1 . . . . -25(7) no
C4 N3 Mg1 O3 . . . . 72.6(8) no
N4 N3 Mg1 O3 . . . . -98.6(7) no
C4 N3 Mg1 O2 . . . . -33.2(4) no
N4 N3 Mg1 O2 . . . . 155.7(2) no
C4 N3 Mg1 O3A . . . . 65.4(15) no
N4 N3 Mg1 O3A . . . . -105.7(15) no
C4 N3 Mg1 N1 . . . . -139.0(4) no
N4 N3 Mg1 N1 . . . . 49.8(2) no
C1 N1 Mg1 O1 . . . . -63.5(10) no
N2 N1 Mg1 O1 . . . . 123.8(10) no
C1 N1 Mg1 O3 . . . . -138.8(9) no
N2 N1 Mg1 O3 . . . . 48.6(9) no
C1 N1 Mg1 O2 . . . . 31.6(5) no
N2 N1 Mg1 O2 . . . . -141.0(2) no
C1 N1 Mg1 N3 . . . . 128.4(5) no
N2 N1 Mg1 N3 . . . . -44.2(2) no
C1 N1 Mg1 O3A . . . . -145(2) no
N2 N1 Mg1 O3A . . . . 42(2) no
C1 N1 Mg1 O1A . . . . -58.7(6) no
N2 N1 Mg1 O1A . . . . 128.7(4) no
O3 Mg1 O1 C10 . . . . -149(4) no
O2 Mg1 O1 C10 . . . . -44(4) no
N3 Mg1 O1 C10 . . . . 137(5) no
O3A Mg1 O1 C10 . . . . -143(4) no
O1A Mg1 O1 C10 . . . . -4E1(2) no
N1 Mg1 O1 C10 . . . . 62(4) no
O3 Mg1 O1 C7 . . . . 59(4) no
O2 Mg1 O1 C7 . . . . 163(4) no
N3 Mg1 O1 C7 . . . . -16(11) no
O3A Mg1 O1 C7 . . . . 65(4) no
O1A Mg1 O1 C7 . . . . 17E1(3) no
N1 Mg1 O1 C7 . . . . -91(4) no
C10 O1 C7 C8 . . . . 0(5) no
Mg1 O1 C7 C8 . . . . 156(3) no
O1 C7 C8 C9 . . . . -21(5) no
C7 C8 C9 C10 . . . . 34(4) no
C7 O1 C10 C9 . . . . 22(5) no
Mg1 O1 C10 C9 . . . . -134(3) no
C8 C9 C10 O1 . . . . -34(4) no
O1 Mg1 O1A C10A . . . . 15E1(3) no
O3 Mg1 O1A C10A . . . . -141.5(18) no
O2 Mg1 O1A C10A . . . . -36.3(16) no
O3A Mg1 O1A C10A . . . . -135(2) no
N1 Mg1 O1A C10A . . . . 69.6(16) no
O1 Mg1 O1A C7A . . . . 1E1(3) no
O3 Mg1 O1A C7A . . . . 75.9(16) no
O2 Mg1 O1A C7A . . . . -178.8(15) no
O3A Mg1 O1A C7A . . . . 83(2) no
N1 Mg1 O1A C7A . . . . -72.9(15) no
C10A O1A C7A C8A . . . . 3(2) no
Mg1 O1A C7A C8A . . . . 150.5(14) no
O1A C7A C8A C9A . . . . -8(2) no
C7A C8A C9A C10A . . . . 9.7(17) no
C7A O1A C10A C9A . . . . 3(2) no
Mg1 O1A C10A C9A . . . . -143.1(12) no
C8A C9A C10A O1A . . . . -7.4(17) no
O1 Mg1 O2 C14 . . . . 125.5(16) no
O3 Mg1 O2 C14 . . . . -149.3(6) no
N3 Mg1 O2 C14 . . . . -54.7(3) no
O3A Mg1 O2 C14 . . . . -145.4(11) no
O1A Mg1 O2 C14 . . . . 124.7(7) no
N1 Mg1 O2 C14 . . . . 35.9(3) no
O1 Mg1 O2 C11 . . . . -67.1(16) no
O3 Mg1 O2 C11 . . . . 18.1(6) no
N3 Mg1 O2 C11 . . . . 112.7(3) no
O3A Mg1 O2 C11 . . . . 22.0(11) no
O1A Mg1 O2 C11 . . . . -67.9(7) no
N1 Mg1 O2 C11 . . . . -156.7(3) no
C14 O2 C11 C12 . . . . -9.0(5) no
Mg1 O2 C11 C12 . . . . -178.0(3) no
O2 C11 C12 C13 . . . . 29.9(4) no
C11 C12 C13 C14 . . . . -38.9(4) no
C11 O2 C14 C13 . . . . -15.5(5) no
Mg1 O2 C14 C13 . . . . 153.6(3) no
C12 C13 C14 O2 . . . . 33.8(4) no
O1 Mg1 O3 C15 . . . . 34(2) no
O2 Mg1 O3 C15 . . . . -60.3(19) no
N3 Mg1 O3 C15 . . . . -158.2(17) no
O3A Mg1 O3 C15 . . . . -90(9) no
O1A Mg1 O3 C15 . . . . 29.3(18) no
N1 Mg1 O3 C15 . . . . 110.1(16) no
O1 Mg1 O3 C18 . . . . -143(2) no
O2 Mg1 O3 C18 . . . . 123.1(17) no
N3 Mg1 O3 C18 . . . . 25.2(18) no
O3A Mg1 O3 C18 . . . . 93(9) no
O1A Mg1 O3 C18 . . . . -147.3(19) no
N1 Mg1 O3 C18 . . . . -67(2) no
C18 O3 C15 C16 . . . . -43.9(18) no
Mg1 O3 C15 C16 . . . . 139(2) no
O3 C15 C16 C17 . . . . 36(2) no
C15 C16 C17 C18 . . . . -15(2) no
C15 O3 C18 C17 . . . . 34(2) no
Mg1 O3 C18 C17 . . . . -149(2) no
C16 C17 C18 O3 . . . . -11(3) no
O1 Mg1 O3A C15A . . . . 31(5) no
O3 Mg1 O3A C15A . . . . 86(10) no
O2 Mg1 O3A C15A . . . . -65(5) no
N3 Mg1 O3A C15A . . . . -162(4) no
O1A Mg1 O3A C15A . . . . 26(4) no
N1 Mg1 O3A C15A . . . . 112(4) no
O1 Mg1 O3A C18A . . . . -158(4) no
O3 Mg1 O3A C18A . . . . -103(10) no
O2 Mg1 O3A C18A . . . . 107(4) no
N3 Mg1 O3A C18A . . . . 10(4) no
O1A Mg1 O3A C18A . . . . -163(4) no
N1 Mg1 O3A C18A . . . . -76(5) no
C18A O3A C15A C16A . . . . -21(5) no
Mg1 O3A C15A C16A . . . . 151(4) no
O3A C15A C16A C17A . . . . 35(5) no
C15A C16A C17A C18A . . . . -34(5) no
C15A O3A C18A C17A . . . . -2(5) no
Mg1 O3A C18A C17A . . . . -175(4) no
C16A C17A C18A O3A . . . . 23(6) no
C40 B2 C19 C20 . . . . -170.3(3) no
C26 B2 C19 C20 . . . . -47.7(4) no
C33 B2 C19 C20 . . . . 69.4(4) no
B2 C19 C20 C21 . . . . -90.7(4) yes
B2 C19 C20 C25 . . . . 88.2(4) yes
C25 C20 C21 C22 . . . . -1.4(5) no
C19 C20 C21 C22 . . . . 177.5(3) no
C20 C21 C22 C23 . . . . 0.4(6) no
C21 C22 C23 C24 . . . . 0.6(6) no
C22 C23 C24 C25 . . . . -0.5(6) no
C23 C24 C25 C20 . . . . -0.6(5) no
C21 C20 C25 C24 . . . . 1.5(5) no
C19 C20 C25 C24 . . . . -177.5(3) no
C40 B2 C26 C27 . . . . -61.4(4) no
C19 B2 C26 C27 . . . . 176.9(3) no
C33 B2 C26 C27 . . . . 57.5(4) no
B2 C26 C27 C28 . . . . -81.1(4) no
B2 C26 C27 C32 . . . . 98.2(4) no
C32 C27 C28 C29 . . . . 0.0(5) no
C26 C27 C28 C29 . . . . 179.3(3) no
C27 C28 C29 C30 . . . . 0.2(6) no
C28 C29 C30 C31 . . . . -0.3(6) no
C29 C30 C31 C32 . . . . 0.3(7) no
C30 C31 C32 C27 . . . . -0.1(7) no
C28 C27 C32 C31 . . . . 0.0(6) no
C26 C27 C32 C31 . . . . -179.3(4) no
C40 B2 C33 C34 . . . . -47.7(4) no
C19 B2 C33 C34 . . . . 73.8(4) no
C26 B2 C33 C34 . . . . -168.9(3) no
B2 C33 C34 C35 . . . . -81.8(4) no
B2 C33 C34 C39 . . . . 99.0(4) no
C39 C34 C35 C36 . . . . 2.2(5) no
C33 C34 C35 C36 . . . . -177.0(3) no
C34 C35 C36 C37 . . . . -1.1(6) no
C35 C36 C37 C38 . . . . -0.4(6) no
C36 C37 C38 C39 . . . . 0.8(6) no
C37 C38 C39 C34 . . . . 0.4(6) no
C35 C34 C39 C38 . . . . -1.8(5) no
C33 C34 C39 C38 . . . . 177.4(3) no
C19 B2 C40 C41 . . . . 39.4(4) no
C26 B2 C40 C41 . . . . -80.7(4) no
C33 B2 C40 C41 . . . . 161.1(3) no
B2 C40 C41 C42 . . . . -96.4(4) no
B2 C40 C41 C46 . . . . 81.5(4) no
C46 C41 C42 C43 . . . . -1.1(5) no
C40 C41 C42 C43 . . . . 177.0(3) no
C41 C42 C43 C44 . . . . 0.9(5) no
C42 C43 C44 C45 . . . . -0.1(5) no
C43 C44 C45 C46 . . . . -0.4(5) no
C44 C45 C46 C41 . . . . 0.2(5) no
C42 C41 C46 C45 . . . . 0.5(5) no
C40 C41 C46 C45 . . . . -177.5(3) no
