#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/66/2016626.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_2016626
loop_
_publ_author_name
'Loroño-Gonzalez, D. J.'
_publ_section_title
;
 Polymeric [dihydrobis(pyrazol-1-yl)borato]potassium(I) and three
 dihydrobis(pyrazol-1-yl)borate--magnesium(I) compounds obtained by
 disproportionation of the Grignard reagent
;
_journal_coeditor_code           AV3139
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m232
_journal_paper_doi               10.1107/S0108270108012481
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mg (C6 H8 B1 N4)2 (C4 H8 O)2]'
_chemical_formula_moiety         'C20 H32 B2 Mg N8 O2'
_chemical_formula_sum            'C20 H32 B2 Mg N8 O2'
_chemical_formula_weight         462.47
_chemical_name_common            '[(k2-N2-Bp)2Mg(THF)2]'
_chemical_name_systematic
;
bis[dihydridobis(pyrazol-1-yl)borato-
κ²N,N']bis(tetrahydrofuran-\kO)magnesium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.069(3)
_cell_angle_beta                 109.329(3)
_cell_angle_gamma                105.568(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4171(19)
_cell_length_b                   10.936(2)
_cell_length_c                   13.013(3)
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.79
_cell_volume                     1199.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Version 5.03; Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker SMART APEX CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10757
_diffrn_reflns_theta_full        28.75
_diffrn_reflns_theta_max         28.95
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5640
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0425
_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)+(0.0564P)²]         where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                4305
_reflns_number_total             6335
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            av3139.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (184
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (127 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (78
times).

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (184
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (127
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1199.3(4)
_cod_database_code               2016626
_cod_database_fobs_code          2016626
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.0000 0.5000 0.5000 0.02050(15) Uani d S 1 . .
B B1 -0.04629(19) 0.73840(15) 0.34207(13) 0.0248(3) Uani d . 1 . .
H H111 -0.0603 0.6625 0.2749 0.030 Uiso calc . 1 . .
H H112 -0.0579 0.8260 0.3064 0.030 Uiso calc . 1 . .
N N1 -0.18912(13) 0.58921(10) 0.44551(9) 0.0224(2) Uani d . 1 . .
N N2 -0.17655(13) 0.69135(11) 0.39097(9) 0.0229(3) Uani d . 1 . .
N N3 0.16663(13) 0.68072(11) 0.49479(9) 0.0235(3) Uani d . 1 . .
N N4 0.11879(13) 0.76930(11) 0.43409(9) 0.0235(3) Uani d . 1 . .
C C1 -0.32337(16) 0.57231(13) 0.46512(11) 0.0251(3) Uani d . 1 . .
H H1 -0.3621 0.5078 0.5029 0.030 Uiso calc R 1 . .
C C2 -0.39872(17) 0.66062(15) 0.42337(12) 0.0300(3) Uani d . 1 . .
H H2 -0.4956 0.6684 0.4259 0.036 Uiso calc R 1 . .
C C3 -0.30116(16) 0.73438(14) 0.37741(12) 0.0284(3) Uani d . 1 . .
H H3 -0.3191 0.8046 0.3417 0.034 Uiso calc R 1 . .
C C4 0.31938(16) 0.73858(14) 0.55675(12) 0.0262(3) Uani d . 1 . .
H H4 0.3837 0.6997 0.6079 0.031 Uiso calc R 1 . .
C C5 0.37184(17) 0.86250(14) 0.53678(12) 0.0294(3) Uani d . 1 . .
H H5 0.4750 0.9229 0.5694 0.035 Uiso calc R 1 . .
C C6 0.24047(17) 0.87809(14) 0.45896(12) 0.0282(3) Uani d . 1 . .
H H6 0.2365 0.9537 0.4278 0.034 Uiso calc R 1 . .
O O1 -0.04678(11) 0.42908(9) 0.32798(8) 0.0264(2) Uani d U 1 . .
C C7 -0.2080(8) 0.3834(6) 0.2429(4) 0.0280(10) Uani d PU 0.822(8) A 1
H H7A -0.2748 0.4331 0.2581 0.034 Uiso calc PR 0.822(8) A 1
H H7B -0.2588 0.2908 0.2403 0.034 Uiso calc PR 0.822(8) A 1
C C8 -0.1838(3) 0.4059(3) 0.13425(17) 0.0343(7) Uani d PU 0.822(8) A 1
H H8A -0.1802 0.4946 0.1213 0.041 Uiso calc PR 0.822(8) A 1
H H8B -0.2685 0.3434 0.0705 0.041 Uiso calc PR 0.822(8) A 1
C C9 -0.0232(4) 0.3844(4) 0.1541(3) 0.0351(7) Uani d PU 0.822(8) A 1
H H9A 0.0279 0.4273 0.1053 0.042 Uiso calc PR 0.822(8) A 1
H H9B -0.0343 0.2913 0.1421 0.042 Uiso calc PR 0.822(8) A 1
C C7A -0.181(4) 0.391(3) 0.239(2) 0.035(6) Uani d PU 0.178(8) A 2
H H7C -0.2263 0.4633 0.2271 0.042 Uiso calc PR 0.178(8) A 2
H H7D -0.2587 0.3183 0.2506 0.042 Uiso calc PR 0.178(8) A 2
C C8A -0.1486(16) 0.3518(14) 0.1400(8) 0.039(3) Uani d PU 0.178(8) A 2
H H8C -0.1427 0.2626 0.1359 0.047 Uiso calc PR 0.178(8) A 2
H H8D -0.2304 0.3580 0.0712 0.047 Uiso calc PR 0.178(8) A 2
C C9A -0.003(2) 0.4409(16) 0.1583(13) 0.036(3) Uani d PU 0.178(8) A 2
H H9C -0.0126 0.5253 0.1399 0.044 Uiso calc PR 0.178(8) A 2
H H9D 0.0552 0.4092 0.1166 0.044 Uiso calc PR 0.178(8) A 2
C C10 0.07112(18) 0.44706(15) 0.27670(12) 0.0321(3) Uani d U 1 A .
H H10A 0.1508 0.4043 0.3114 0.039 Uiso calc PR 0.822(8) A 1
H H10B 0.1258 0.5399 0.2836 0.039 Uiso calc PR 0.822(8) A 1
H H10C 0.1233 0.3792 0.2903 0.039 Uiso calc PR 0.178(8) A 2
H H10D 0.1531 0.5318 0.3100 0.039 Uiso calc PR 0.178(8) A 2
Mg Mg2 0.0000 0.0000 0.0000 0.02217(16) Uani d S 1 . .
B B2 0.2528(2) 0.16144(18) 0.25980(14) 0.0306(4) Uani d . 1 . .
H H121 0.3001 0.0790 0.2571 0.037 Uiso calc . 1 . .
H H122 0.3230 0.2261 0.3409 0.037 Uiso calc . 1 . .
N N5 0.19556(13) 0.18107(11) 0.05523(9) 0.0261(3) Uani d . 1 . .
N N6 0.26897(13) 0.23649(11) 0.16452(10) 0.0276(3) Uani d . 1 . .
N N7 -0.03770(13) 0.03360(11) 0.15384(9) 0.0248(3) Uani d . 1 . .
N N8 0.07719(14) 0.11116(11) 0.24755(9) 0.0267(3) Uani d . 1 . .
C C11 0.24899(17) 0.26960(14) -0.00065(13) 0.0318(3) Uani d . 1 . .
H H11 0.2182 0.2575 -0.0789 0.038 Uiso calc R 1 . .
C C12 0.35513(18) 0.38112(15) 0.07095(14) 0.0379(4) Uani d . 1 . .
H H12 0.4098 0.4577 0.0526 0.045 Uiso calc R 1 . .
C C13 0.36348(17) 0.35593(15) 0.17444(14) 0.0356(4) Uani d . 1 . .
H H13 0.4263 0.4140 0.2421 0.043 Uiso calc R 1 . .
C C14 -0.17223(17) 0.00927(14) 0.17360(12) 0.0284(3) Uani d . 1 . .
H H14 -0.2726 -0.0428 0.1224 0.034 Uiso calc R 1 . .
C C15 -0.14670(19) 0.06956(14) 0.27820(12) 0.0318(3) Uani d . 1 . .
H H15 -0.2226 0.0676 0.3118 0.038 Uiso calc R 1 . .
C C16 0.01282(19) 0.13276(14) 0.32233(12) 0.0309(3) Uani d . 1 . .
H H16 0.0688 0.1836 0.3941 0.037 Uiso calc R 1 . .
O O2 0.16676(11) -0.10620(10) 0.07066(8) 0.0278(2) Uani d . 1 . .
C C17 0.14011(18) -0.19947(16) 0.14101(13) 0.0356(4) Uani d . 1 . .
H H17A 0.0446 -0.2734 0.0996 0.043 Uiso calc R 1 . .
H H17B 0.1249 -0.1596 0.2057 0.043 Uiso calc R 1 . .
C C18 0.2846(2) -0.24368(18) 0.17809(15) 0.0439(4) Uani d . 1 . .
H H18A 0.3088 -0.2608 0.2547 0.053 Uiso calc R 1 . .
H H18B 0.2698 -0.3227 0.1285 0.053 Uiso calc R 1 . .
C C19 0.41319(19) -0.13236(17) 0.17139(15) 0.0429(4) Uani d . 1 . .
H H19A 0.4958 -0.1622 0.1562 0.052 Uiso calc R 1 . .
H H19B 0.4628 -0.0687 0.2411 0.052 Uiso calc R 1 . .
C C20 0.32851(17) -0.07517(15) 0.07656(13) 0.0319(3) Uani d . 1 . .
H H20A 0.3780 0.0194 0.0900 0.038 Uiso calc R 1 . .
H H20B 0.3329 -0.1126 0.0065 0.038 Uiso calc R 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'
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'
N N 0.0061 0.0033 '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'
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
O1 Mg1 O1 2_566 . 180.0 no
O1 Mg1 N3 2_566 . 89.41(4) no
O1 Mg1 N3 . . 90.59(4) no
O1 Mg1 N3 2_566 2_566 90.59(4) no
O1 Mg1 N3 . 2_566 89.41(4) no
N3 Mg1 N3 . 2_566 180.0 no
O1 Mg1 N1 2_566 . 90.63(4) no
O1 Mg1 N1 . . 89.37(4) no
N1 Mg1 N3 . . 88.24(4) yes
N1 Mg1 N3 2_566 . 91.76(4) yes
O1 Mg1 N1 2_566 2_566 89.37(4) no
O1 Mg1 N1 . 2_566 90.63(4) no
N3 Mg1 N1 . 2_566 91.76(4) no
N3 Mg1 N1 2_566 2_566 88.24(4) no
N1 Mg1 N1 . 2_566 180.0000(10) no
N4 B1 N2 . . 109.65(11) no
N4 B1 H111 . . 109.7 no
N2 B1 H111 . . 109.7 no
N4 B1 H112 . . 109.7 no
N2 B1 H112 . . 109.7 no
H111 B1 H112 . . 108.2 no
C1 N1 N2 . . 105.52(11) no
C1 N1 Mg1 . . 131.81(9) no
N2 N1 Mg1 . . 122.27(8) no
C3 N2 N1 . . 109.71(11) no
C3 N2 B1 . . 126.14(12) no
N1 N2 B1 . . 123.83(11) no
C4 N3 N4 . . 105.62(11) no
C4 N3 Mg1 . . 131.10(9) no
N4 N3 Mg1 . . 122.44(8) no
C6 N4 N3 . . 109.69(11) no
C6 N4 B1 . . 126.71(12) no
N3 N4 B1 . . 123.24(11) no
N1 C1 C2 . . 111.53(13) no
N1 C1 H1 . . 124.2 no
C2 C1 H1 . . 124.2 no
C3 C2 C1 . . 104.13(12) no
C3 C2 H2 . . 127.9 no
C1 C2 H2 . . 127.9 no
N2 C3 C2 . . 109.11(13) no
N2 C3 H3 . . 125.4 no
C2 C3 H3 . . 125.4 no
N3 C4 C5 . . 111.41(13) no
N3 C4 H4 . . 124.3 no
C5 C4 H4 . . 124.3 no
C6 C5 C4 . . 104.26(13) no
C6 C5 H5 . . 127.9 no
C4 C5 H5 . . 127.9 no
N4 C6 C5 . . 109.02(13) no
N4 C6 H6 . . 125.5 no
C5 C6 H6 . . 125.5 no
C7A O1 C10 . . 101.0(14) no
C10 O1 C7 . . 110.5(3) no
C7A O1 Mg1 . . 131.5(14) no
C10 O1 Mg1 . . 125.35(8) no
C7 O1 Mg1 . . 122.7(3) no
O1 C7 C8 . . 104.6(4) no
O1 C7 H7A . . 110.8 no
C8 C7 H7A . . 110.8 no
O1 C7 H7B . . 110.8 no
C8 C7 H7B . . 110.8 no
H7A C7 H7B . . 108.9 no
C7 C8 C9 . . 102.2(3) no
C7 C8 H8A . . 111.3 no
C9 C8 H8A . . 111.3 no
C7 C8 H8B . . 111.3 no
C9 C8 H8B . . 111.3 no
H8A C8 H8B . . 109.2 no
C8 C9 C10 . . 102.5(2) no
C8 C9 H9A . . 111.3 no
C10 C9 H9A . . 111.3 no
C8 C9 H9B . . 111.3 no
C10 C9 H9B . . 111.3 no
H9A C9 H9B . . 109.2 no
O1 C7A C8A . . 110(2) no
O1 C7A H7C . . 109.6 no
C8A C7A H7C . . 109.6 no
O1 C7A H7D . . 109.6 no
C8A C7A H7D . . 109.6 no
H7C C7A H7D . . 108.1 no
C9A C8A C7A . . 102.0(16) no
C9A C8A H8C . . 111.4 no
C7A C8A H8C . . 111.4 no
C9A C8A H8D . . 111.4 no
C7A C8A H8D . . 111.4 no
H8C C8A H8D . . 109.2 no
C8A C9A C10 . . 99.0(12) no
C8A C9A H9C . . 112.0 no
C10 C9A H9C . . 112.0 no
C8A C9A H9D . . 112.0 no
C10 C9A H9D . . 112.0 no
H9C C9A H9D . . 109.6 no
O1 C10 C9A . . 110.3(7) no
O1 C10 C9 . . 104.84(17) no
O1 C10 H10A . . 110.8 no
C9A C10 H10A . . 124.8 no
C9 C10 H10A . . 110.8 no
O1 C10 H10B . . 110.8 no
C9A C10 H10B . . 88.8 no
C9 C10 H10B . . 110.8 no
H10A C10 H10B . . 108.9 no
O1 C10 H10C . . 109.6 no
C9A C10 H10C . . 109.6 no
C9 C10 H10C . . 92.3 no
H10B C10 H10C . . 125.4 no
O1 C10 H10D . . 109.6 no
C9A C10 H10D . . 109.6 no
C9 C10 H10D . . 130.3 no
H10A C10 H10D . . 89.2 no
H10C C10 H10D . . 108.1 no
N5 Mg2 N7 . . 88.99(4) yes
N5 Mg2 N7 2 . 91.01(4) yes
N7 Mg2 N7 . 2 180.00(6) no
N7 Mg2 N5 . 2 91.01(4) no
N7 Mg2 N5 2 2 88.99(4) no
N5 Mg2 N5 . 2 180.0 no
N7 Mg2 O2 . 2 87.59(4) no
N7 Mg2 O2 2 2 92.41(4) no
N5 Mg2 O2 . 2 89.86(4) no
N5 Mg2 O2 2 2 90.14(4) no
N7 Mg2 O2 . . 92.41(4) no
N7 Mg2 O2 2 . 87.59(4) no
N5 Mg2 O2 . . 90.14(4) no
N5 Mg2 O2 2 . 89.86(4) no
O2 Mg2 O2 2 . 180.00(4) no
N8 B2 N6 . . 110.08(12) no
N8 B2 H121 . . 109.6 no
N6 B2 H121 . . 109.6 no
N8 B2 H122 . . 109.6 no
N6 B2 H122 . . 109.6 no
H121 B2 H122 . . 108.2 no
C11 N5 N6 . . 105.74(12) no
C11 N5 Mg2 . . 131.64(10) no
N6 N5 Mg2 . . 121.55(9) no
C13 N6 N5 . . 109.73(12) no
C13 N6 B2 . . 127.24(13) no
N5 N6 B2 . . 122.76(11) no
C14 N7 N8 . . 105.59(11) no
C14 N7 Mg2 . . 130.10(10) no
N8 N7 Mg2 . . 123.09(9) no
C16 N8 N7 . . 109.68(12) no
C16 N8 B2 . . 127.87(12) no
N7 N8 B2 . . 122.45(11) no
N5 C11 C12 . . 110.99(14) no
N5 C11 H11 . . 124.5 no
C12 C11 H11 . . 124.5 no
C13 C12 C11 . . 104.50(14) no
C13 C12 H12 . . 127.7 no
C11 C12 H12 . . 127.7 no
N6 C13 C12 . . 109.04(14) no
N6 C13 H13 . . 125.5 no
C12 C13 H13 . . 125.5 no
N7 C14 C15 . . 111.41(13) no
N7 C14 H14 . . 124.3 no
C15 C14 H14 . . 124.3 no
C16 C15 C14 . . 104.40(13) no
C16 C15 H15 . . 127.8 no
C14 C15 H15 . . 127.8 no
N8 C16 C15 . . 108.92(13) no
N8 C16 H16 . . 125.5 no
C15 C16 H16 . . 125.5 no
C20 O2 C17 . . 109.32(10) no
C20 O2 Mg2 . . 126.35(8) no
C17 O2 Mg2 . . 122.91(8) no
O2 C17 C18 . . 106.75(12) no
O2 C17 H17A . . 110.4 no
C18 C17 H17A . . 110.4 no
O2 C17 H17B . . 110.4 no
C18 C17 H17B . . 110.4 no
H17A C17 H17B . . 108.6 no
C19 C18 C17 . . 103.59(13) no
C19 C18 H18A . . 111.0 no
C17 C18 H18A . . 111.0 no
C19 C18 H18B . . 111.0 no
C17 C18 H18B . . 111.0 no
H18A C18 H18B . . 109.0 no
C18 C19 C20 . . 103.87(13) no
C18 C19 H19A . . 111.0 no
C20 C19 H19A . . 111.0 no
C18 C19 H19B . . 111.0 no
C20 C19 H19B . . 111.0 no
H19A C19 H19B . . 109.0 no
O2 C20 C19 . . 106.31(12) no
O2 C20 H20A . . 110.5 no
C19 C20 H20A . . 110.5 no
O2 C20 H20B . . 110.5 no
C19 C20 H20B . . 110.5 no
H20A C20 H20B . . 108.7 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 2_566 2.1735(10) no
Mg1 O1 . 2.1735(10) no
Mg1 N1 . 2.1958(11) yes
Mg1 N1 2_566 2.1958(11) yes
Mg1 N3 . 2.1904(11) yes
Mg1 N3 2_566 2.1904(12) yes
B1 N2 . 1.5487(19) yes
B1 N4 . 1.5470(19) yes
B1 H111 . 1.1100 no
B1 H112 . 1.1100 no
N1 C1 . 1.3388(17) no
N1 N2 . 1.3648(15) no
N2 C3 . 1.3419(17) no
N3 C4 . 1.3382(17) no
N3 N4 . 1.3684(15) no
N4 C6 . 1.3421(18) no
C1 C2 . 1.3850(19) no
C1 H1 . 0.9500 no
C2 C3 . 1.374(2) no
C2 H2 . 0.9500 no
C3 H3 . 0.9500 no
C4 C5 . 1.387(2) no
C4 H4 . 0.9500 no
C5 C6 . 1.376(2) no
C5 H5 . 0.9500 no
C6 H6 . 0.9500 no
O1 C7A . 1.34(3) no
O1 C10 . 1.4521(16) no
O1 C7 . 1.477(6) no
C7 C8 . 1.531(6) no
C7 H7A . 0.9900 no
C7 H7B . 0.9900 no
C8 C9 . 1.533(5) no
C8 H8A . 0.9900 no
C8 H8B . 0.9900 no
C9 C10 . 1.544(4) no
C9 H9A . 0.9900 no
C9 H9B . 0.9900 no
C7A C8A . 1.48(3) no
C7A H7C . 0.9900 no
C7A H7D . 0.9900 no
C8A C9A . 1.39(2) no
C8A H8C . 0.9900 no
C8A H8D . 0.9900 no
C9A C10 . 1.454(16) no
C9A H9C . 0.9900 no
C9A H9D . 0.9900 no
C10 H10A . 0.9900 no
C10 H10B . 0.9900 no
C10 H10C . 0.9900 no
C10 H10D . 0.9900 no
Mg2 N5 . 2.1894(12) yes
Mg2 N5 2 2.1894(12) yes
Mg2 N7 . 2.1690(12) yes
Mg2 N7 2 2.1690(12) yes
Mg2 O2 2 2.1989(10) no
Mg2 O2 . 2.1989(10) no
B2 N6 . 1.561(2) yes
B2 N8 . 1.545(2) yes
B2 H121 . 1.1100 no
B2 H122 . 1.1100 no
N5 C11 . 1.3416(18) no
N5 N6 . 1.3673(16) no
N6 C13 . 1.3382(19) no
N7 C14 . 1.3365(18) no
N7 N8 . 1.3654(16) no
N8 C16 . 1.3434(18) no
C11 C12 . 1.387(2) no
C11 H11 . 0.9500 no
C12 C13 . 1.375(2) no
C12 H12 . 0.9500 no
C13 H13 . 0.9500 no
C14 C15 . 1.384(2) no
C14 H14 . 0.9500 no
C15 C16 . 1.371(2) no
C15 H15 . 0.9500 no
C16 H16 . 0.9500 no
O2 C20 . 1.4431(17) no
O2 C17 . 1.4451(17) no
C17 C18 . 1.506(2) no
C17 H17A . 0.9900 no
C17 H17B . 0.9900 no
C18 C19 . 1.500(2) no
C18 H18A . 0.9900 no
C18 H18B . 0.9900 no
C19 C20 . 1.509(2) no
C19 H19A . 0.9900 no
C19 H19B . 0.9900 no
C20 H20A . 0.9900 no
C20 H20B . 0.9900 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
_geom_torsion_publ_flag
O1 Mg1 N1 C1 2_566 -59.76(12) no
O1 Mg1 N1 C1 . 120.24(12) no
N3 Mg1 N1 C1 . -149.14(12) no
N3 Mg1 N1 C1 2_566 30.86(12) no
O1 Mg1 N1 N2 2_566 111.81(9) no
O1 Mg1 N1 N2 . -68.19(9) no
N3 Mg1 N1 N2 . 22.42(10) no
N3 Mg1 N1 N2 2_566 -157.58(10) no
C1 N1 N2 C3 . -0.42(15) no
Mg1 N1 N2 C3 . -173.90(9) no
C1 N1 N2 B1 . -174.34(12) no
Mg1 N1 N2 B1 . 12.18(16) no
N4 B1 N2 C3 . 130.94(14) no
N4 B1 N2 N1 . -56.15(16) no
O1 Mg1 N3 C4 2_566 56.58(12) no
O1 Mg1 N3 C4 . -123.42(12) no
N1 Mg1 N3 C4 . 147.23(12) no
N1 Mg1 N3 C4 2_566 -32.77(12) no
O1 Mg1 N3 N4 2_566 -111.35(10) no
O1 Mg1 N3 N4 . 68.65(10) no
N1 Mg1 N3 N4 . -20.70(10) no
N1 Mg1 N3 N4 2_566 159.30(10) no
C4 N3 N4 C6 . 0.12(14) no
Mg1 N3 N4 C6 . 170.70(9) no
C4 N3 N4 B1 . 173.70(12) no
Mg1 N3 N4 B1 . -15.72(16) no
N2 B1 N4 C6 . -129.39(14) no
N2 B1 N4 N3 . 58.15(16) no
N2 N1 C1 C2 . 0.62(15) no
Mg1 N1 C1 C2 . 173.23(10) no
N1 C1 C2 C3 . -0.58(16) no
N1 N2 C3 C2 . 0.07(16) no
B1 N2 C3 C2 . 173.82(13) no
C1 C2 C3 N2 . 0.30(16) no
N4 N3 C4 C5 . -0.49(15) no
Mg1 N3 C4 C5 . -169.93(10) no
N3 C4 C5 C6 . 0.66(17) no
N3 N4 C6 C5 . 0.29(16) no
B1 N4 C6 C5 . -173.01(13) no
C4 C5 C6 N4 . -0.56(16) no
N3 Mg1 O1 C7A . -120.6(17) no
N3 Mg1 O1 C7A 2_566 59.4(17) no
N1 Mg1 O1 C7A . -32.3(17) no
N1 Mg1 O1 C7A 2_566 147.7(17) no
N3 Mg1 O1 C10 . 39.92(10) no
N3 Mg1 O1 C10 2_566 -140.08(10) no
N1 Mg1 O1 C10 . 128.15(10) no
N1 Mg1 O1 C10 2_566 -51.85(10) no
N3 Mg1 O1 C7 . -125.1(3) no
N3 Mg1 O1 C7 2_566 54.9(3) no
N1 Mg1 O1 C7 . -36.9(3) no
N1 Mg1 O1 C7 2_566 143.1(3) no
C7A O1 C7 C8 . -6(9) no
C10 O1 C7 C8 . -13.7(5) no
Mg1 O1 C7 C8 . 153.3(2) no
O1 C7 C8 C9 . 32.6(5) no
C7 C8 C9 C10 . -38.9(4) no
C10 O1 C7A C8A . 16(2) no
C7 O1 C7A C8A . -156(10) no
Mg1 O1 C7A C8A . 179.7(9) no
O1 C7A C8A C9A . -38(2) no
C7A C8A C9A C10 . 39.5(18) no
C7A O1 C10 C9A . 10.5(14) no
C7 O1 C10 C9A . 11.8(7) no
Mg1 O1 C10 C9A . -154.8(7) no
C7A O1 C10 C9 . -12.4(13) no
C7 O1 C10 C9 . -11.0(3) no
Mg1 O1 C10 C9 . -177.59(15) no
C8A C9A C10 O1 . -33.1(14) no
C8A C9A C10 C9 . 46.5(18) no
C8 C9 C10 O1 . 31.1(3) no
C8 C9 C10 C9A . -76.3(19) no
N7 Mg2 N5 C11 . -146.23(13) no
N7 Mg2 N5 C11 2 33.77(13) no
O2 Mg2 N5 C11 2 -58.64(13) no
O2 Mg2 N5 C11 . 121.36(13) no
N7 Mg2 N5 N6 . 20.16(10) no
N7 Mg2 N5 N6 2 -159.84(10) no
O2 Mg2 N5 N6 2 107.75(10) no
O2 Mg2 N5 N6 . -72.25(10) no
C11 N5 N6 C13 . 0.48(15) no
Mg2 N5 N6 C13 . -168.99(9) no
C11 N5 N6 B2 . -173.97(13) no
Mg2 N5 N6 B2 . 16.56(16) no
N8 B2 N6 C13 . 127.09(15) no
N8 B2 N6 N5 . -59.48(17) no
N5 Mg2 N7 C14 . 142.75(12) no
N5 Mg2 N7 C14 2 -37.25(12) no
O2 Mg2 N7 C14 2 52.85(12) no
O2 Mg2 N7 C14 . -127.15(12) no
N5 Mg2 N7 N8 . -22.70(10) no
N5 Mg2 N7 N8 2 157.30(10) no
O2 Mg2 N7 N8 2 -112.60(10) no
O2 Mg2 N7 N8 . 67.40(10) no
C14 N7 N8 C16 . 0.14(15) no
Mg2 N7 N8 C16 . 168.63(9) no
C14 N7 N8 B2 . 179.54(12) no
Mg2 N7 N8 B2 . -11.97(17) no
N6 B2 N8 C16 . -124.14(15) no
N6 B2 N8 N7 . 56.57(17) no
N6 N5 C11 C12 . -0.20(16) no
Mg2 N5 C11 C12 . 167.78(10) no
N5 C11 C12 C13 . -0.14(18) no
N5 N6 C13 C12 . -0.58(17) no
B2 N6 C13 C12 . 173.55(14) no
C11 C12 C13 N6 . 0.44(17) no
N8 N7 C14 C15 . 0.02(16) no
Mg2 N7 C14 C15 . -167.36(10) no
N7 C14 C15 C16 . -0.16(16) no
N7 N8 C16 C15 . -0.24(16) no
B2 N8 C16 C15 . -179.60(13) no
C14 C15 C16 N8 . 0.24(16) no
N7 Mg2 O2 C20 . -122.48(11) no
N7 Mg2 O2 C20 2 57.52(11) no
N5 Mg2 O2 C20 . -33.49(11) no
N5 Mg2 O2 C20 2 146.51(11) no
N7 Mg2 O2 C17 . 42.42(11) no
N7 Mg2 O2 C17 2 -137.58(11) no
N5 Mg2 O2 C17 . 131.42(11) no
N5 Mg2 O2 C17 2 -48.58(11) no
C20 O2 C17 C18 . -9.14(17) no
Mg2 O2 C17 C18 . -176.30(10) no
O2 C17 C18 C19 . 25.68(18) no
C17 C18 C19 C20 . -31.76(18) no
C17 O2 C20 C19 . -11.19(16) no
Mg2 O2 C20 C19 . 155.42(10) no
C18 C19 C20 O2 . 26.97(17) no
