#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:16:00 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224213 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551209.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_1551209
loop_
_publ_author_name
'Li, Nan'
'Zhao, Zifeng'
'Yu, Chao'
'Wu, Botao'
'Bian, Zuqiang'
'Zhang, Wen-Xiong'
'Xi, Zhenfeng'
_publ_section_title
;
 Alkaline-earth metallacyclic complexes bearing a diborane-bridged
 tetraamide ligand: synthesis, structure and fluorescence property.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9067
_journal_page_last               9071
_journal_paper_doi               10.1039/c9dt02118c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C44 H60 B2 Mg2 N4 O6'
_chemical_formula_sum            'C44 H60 B2 Mg2 N4 O6'
_chemical_formula_weight         811.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-16 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.484(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0637(3)
_cell_length_b                   14.0668(6)
_cell_length_c                   16.2694(6)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      29.6310
_cell_measurement_theta_min      3.7800
_cell_volume                     2070.47(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  27.00   0.50   24.00    --   -1.70 -82.00 120.00   74
  2  ω    -29.00  -2.00   0.50   24.00    --   -1.70 -82.00 -60.00   54
  3  ω     -4.00  30.00   0.50   24.00    --   -1.70 -82.00  30.00   68
  4  ω    -89.00  43.00   0.50   24.00    --   -1.70   0.00-150.00  264
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0001591000
_diffrn_orient_matrix_UB_12      0.0400993000
_diffrn_orient_matrix_UB_13      0.0263944000
_diffrn_orient_matrix_UB_21      0.0430963000
_diffrn_orient_matrix_UB_22      -0.0254513000
_diffrn_orient_matrix_UB_23      0.0304754000
_diffrn_orient_matrix_UB_31      0.0655092000
_diffrn_orient_matrix_UB_32      0.0168820000
_diffrn_orient_matrix_UB_33      -0.0168246000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17412
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.575
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0646
_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)+(0.1055P)²+1.9235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3627
_reflns_number_total             4662
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02118c2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 1551209--1551214.cif.'
_cod_database_code               1551209
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H O N Mg B'
_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.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.989
_reflns_odcompleteness_completeness 98.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11a,H11b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b), C15(H15a,
 H15b), C16(H16a,H16b), C17(H17a,H17b), C18(H18a,H18b), C19(H19a,H19b),
 C20(H20a,H20b), C21(H21a,H21b), C22(H22a,H22b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.795
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mg1 Mg 0.46190(9) 0.44363(6) 0.64797(5) 0.0199(2) Uani 1 1 d .
O1 O 0.64527(18) 0.51409(12) 0.70608(11) 0.0245(4) Uani 1 1 d .
O2 O 0.42350(19) 0.40732(14) 0.77080(11) 0.0278(4) Uani 1 1 d .
O3 O 0.26650(18) 0.35321(13) 0.62082(11) 0.0247(4) Uani 1 1 d .
N2 N 0.61842(19) 0.43838(12) 0.41355(10) 0.0126(4) Uani 1 1 d .
N1 N 0.58541(19) 0.38507(13) 0.55898(10) 0.0131(4) Uani 1 1 d .
C1 C 0.8367(2) 0.21588(15) 0.45707(13) 0.0143(4) Uani 1 1 d .
C2 C 0.8980(2) 0.20368(16) 0.37926(14) 0.0170(4) Uani 1 1 d .
H2 H 0.960845 0.152823 0.370861 0.020 Uiso 1 1 calc R
C3 C 0.8642(2) 0.26708(17) 0.31636(13) 0.0174(4) Uani 1 1 d .
H3 H 0.904725 0.258197 0.265756 0.021 Uiso 1 1 calc R
C4 C 0.7706(2) 0.34438(16) 0.32692(13) 0.0153(4) Uani 1 1 d .
H4 H 0.749191 0.385377 0.282963 0.018 Uiso 1 1 calc R
C5 C 0.7080(2) 0.36167(15) 0.40255(12) 0.0123(4) Uani 1 1 d .
C6 C 0.7413(2) 0.29531(14) 0.46879(12) 0.0118(4) Uani 1 1 d .
C7 C 0.8674(3) 0.15157(17) 0.52321(15) 0.0210(5) Uani 1 1 d .
H7 H 0.929998 0.100084 0.516639 0.025 Uiso 1 1 calc R
C8 C 0.8043(3) 0.16568(17) 0.59701(14) 0.0222(5) Uani 1 1 d .
H8 H 0.825626 0.123336 0.639993 0.027 Uiso 1 1 calc R
C9 C 0.7087(3) 0.24209(16) 0.60930(13) 0.0185(5) Uani 1 1 d .
H9 H 0.666188 0.248510 0.659607 0.022 Uiso 1 1 calc R
C10 C 0.6763(2) 0.30902(15) 0.54681(12) 0.0134(4) Uani 1 1 d .
C11 C 0.2756(3) 0.2777(2) 0.56024(16) 0.0291(6) Uani 1 1 d .
H11A H 0.214380 0.224031 0.573644 0.035 Uiso 1 1 calc R
H11B H 0.376739 0.256265 0.556780 0.035 Uiso 1 1 calc R
C12 C 0.2181(4) 0.3247(3) 0.47986(18) 0.0433(8) Uani 1 1 d .
H12A H 0.298952 0.351387 0.450932 0.052 Uiso 1 1 calc R
H12B H 0.165731 0.279057 0.444219 0.052 Uiso 1 1 calc R
C13 C 0.1150(3) 0.4021(3) 0.5056(2) 0.0464(8) Uani 1 1 d .
H13A H 0.145965 0.463685 0.486030 0.056 Uiso 1 1 calc R
H13B H 0.014542 0.389947 0.484127 0.056 Uiso 1 1 calc R
C14 C 0.1255(3) 0.3986(2) 0.5982(2) 0.0368(7) Uani 1 1 d .
H14A H 0.122538 0.462180 0.621038 0.044 Uiso 1 1 calc R
H14B H 0.044568 0.361924 0.618284 0.044 Uiso 1 1 calc R
C15 C 0.2822(3) 0.4059(2) 0.80760(17) 0.0292(6) Uani 1 1 d .
H15A H 0.230590 0.346775 0.794888 0.035 Uiso 1 1 calc R
H15B H 0.220931 0.458384 0.787354 0.035 Uiso 1 1 calc R
C16 C 0.3168(4) 0.4149(3) 0.89888(18) 0.0403(7) Uani 1 1 d .
H16A H 0.239143 0.387774 0.930006 0.048 Uiso 1 1 calc R
H16B H 0.332541 0.480629 0.915129 0.048 Uiso 1 1 calc R
C17 C 0.4602(3) 0.3567(2) 0.90953(18) 0.0397(7) Uani 1 1 d .
H17A H 0.517714 0.374924 0.959271 0.048 Uiso 1 1 calc R
H17B H 0.439514 0.289141 0.911380 0.048 Uiso 1 1 calc R
C18 C 0.5390(3) 0.3822(2) 0.83397(17) 0.0319(6) Uani 1 1 d .
H18A H 0.605014 0.435573 0.845081 0.038 Uiso 1 1 calc R
H18B H 0.596438 0.328681 0.816098 0.038 Uiso 1 1 calc R
C19 C 0.7966(3) 0.48125(19) 0.70610(17) 0.0285(6) Uani 1 1 d .
H19A H 0.831982 0.483773 0.651060 0.034 Uiso 1 1 calc R
H19B H 0.804963 0.416460 0.726254 0.034 Uiso 1 1 calc R
C20 C 0.8834(3) 0.5487(2) 0.76314(19) 0.0349(6) Uani 1 1 d .
H20A H 0.985151 0.554035 0.748431 0.042 Uiso 1 1 calc R
H20B H 0.881616 0.528480 0.820078 0.042 Uiso 1 1 calc R
C21 C 0.8000(3) 0.6419(2) 0.74851(17) 0.0307(6) Uani 1 1 d .
H21A H 0.817285 0.685140 0.794554 0.037 Uiso 1 1 calc R
H21B H 0.828084 0.672810 0.698495 0.037 Uiso 1 1 calc R
C22 C 0.6403(3) 0.60915(19) 0.74071(17) 0.0287(6) Uani 1 1 d .
H22A H 0.598424 0.607894 0.794164 0.034 Uiso 1 1 calc R
H22B H 0.581313 0.651097 0.704607 0.034 Uiso 1 1 calc R
B1 B 0.5564(2) 0.45131(17) 0.49254(14) 0.0118(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O1 Mg1 O2 81.96(7) . .
O1 Mg1 O3 164.40(8) . .
O1 Mg1 B1 96.54(7) . .
O1 Mg1 B1 97.33(7) . 3_666
O2 Mg1 O3 82.73(7) . .
O2 Mg1 B1 157.22(8) . 3_666
O2 Mg1 B1 165.54(8) . .
O3 Mg1 B1 97.54(7) . .
O3 Mg1 B1 97.93(7) . 3_666
N2 Mg1 O1 94.89(7) 3_666 .
N2 Mg1 O2 125.74(8) 3_666 .
N2 Mg1 O3 96.45(8) 3_666 .
N2 Mg1 N1 99.97(8) 3_666 .
N2 Mg1 B1 31.48(7) 3_666 3_666
N2 Mg1 B1 68.68(7) 3_666 .
N1 Mg1 O1 93.21(7) . .
N1 Mg1 O2 134.25(8) . .
N1 Mg1 O3 95.34(7) . .
N1 Mg1 B1 31.31(7) . .
N1 Mg1 B1 68.51(7) . 3_666
B1 Mg1 B1 37.20(9) 3_666 .
C19 O1 Mg1 124.83(15) . .
C19 O1 C22 110.20(18) . .
C22 O1 Mg1 124.36(15) . .
C15 O2 Mg1 126.60(15) . .
C15 O2 C18 108.60(19) . .
C18 O2 Mg1 124.77(15) . .
C11 O3 Mg1 118.63(14) . .
C11 O3 C14 103.5(2) . .
C14 O3 Mg1 118.70(16) . .
C5 N2 Mg1 140.42(14) . 3_666
C5 N2 B1 118.78(17) . .
B1 N2 Mg1 100.76(13) . 3_666
C10 N1 Mg1 140.50(15) . .
C10 N1 B1 118.71(17) . .
B1 N1 Mg1 100.78(13) . .
C2 C1 C6 118.92(19) . .
C7 C1 C2 121.87(19) . .
C7 C1 C6 119.21(19) . .
C1 C2 H2 119.9 . .
C3 C2 C1 120.12(19) . .
C3 C2 H2 119.9 . .
C2 C3 H3 119.3 . .
C2 C3 C4 121.5(2) . .
C4 C3 H3 119.3 . .
C3 C4 H4 119.2 . .
C3 C4 C5 121.5(2) . .
C5 C4 H4 119.2 . .
N2 C5 C4 121.65(19) . .
N2 C5 C6 120.72(18) . .
C4 C5 C6 117.63(18) . .
C1 C6 C5 120.36(18) . .
C1 C6 C10 120.18(18) . .
C5 C6 C10 119.46(18) . .
C1 C7 H7 120.1 . .
C8 C7 C1 119.8(2) . .
C8 C7 H7 120.1 . .
C7 C8 H8 119.0 . .
C7 C8 C9 121.9(2) . .
C9 C8 H8 119.0 . .
C8 C9 H9 119.5 . .
C8 C9 C10 121.0(2) . .
C10 C9 H9 119.5 . .
N1 C10 C6 120.76(18) . .
N1 C10 C9 121.31(19) . .
C9 C10 C6 117.93(19) . .
O3 C11 H11A 111.1 . .
O3 C11 H11B 111.1 . .
O3 C11 C12 103.5(2) . .
H11A C11 H11B 109.0 . .
C12 C11 H11A 111.1 . .
C12 C11 H11B 111.1 . .
C11 C12 H12A 110.7 . .
C11 C12 H12B 110.7 . .
H12A C12 H12B 108.8 . .
C13 C12 C11 105.0(2) . .
C13 C12 H12A 110.7 . .
C13 C12 H12B 110.7 . .
C12 C13 H13A 110.8 . .
C12 C13 H13B 110.8 . .
H13A C13 H13B 108.9 . .
C14 C13 C12 104.5(3) . .
C14 C13 H13A 110.8 . .
C14 C13 H13B 110.8 . .
O3 C14 C13 105.7(2) . .
O3 C14 H14A 110.6 . .
O3 C14 H14B 110.6 . .
C13 C14 H14A 110.6 . .
C13 C14 H14B 110.6 . .
H14A C14 H14B 108.7 . .
O2 C15 H15A 110.6 . .
O2 C15 H15B 110.6 . .
O2 C15 C16 105.7(2) . .
H15A C15 H15B 108.7 . .
C16 C15 H15A 110.6 . .
C16 C15 H15B 110.6 . .
C15 C16 H16A 111.6 . .
C15 C16 H16B 111.6 . .
C15 C16 C17 101.0(2) . .
H16A C16 H16B 109.4 . .
C17 C16 H16A 111.6 . .
C17 C16 H16B 111.6 . .
C16 C17 H17A 111.2 . .
C16 C17 H17B 111.2 . .
H17A C17 H17B 109.1 . .
C18 C17 C16 102.8(2) . .
C18 C17 H17A 111.2 . .
C18 C17 H17B 111.2 . .
O2 C18 C17 106.1(2) . .
O2 C18 H18A 110.5 . .
O2 C18 H18B 110.5 . .
C17 C18 H18A 110.5 . .
C17 C18 H18B 110.5 . .
H18A C18 H18B 108.7 . .
O1 C19 H19A 110.8 . .
O1 C19 H19B 110.8 . .
O1 C19 C20 104.9(2) . .
H19A C19 H19B 108.8 . .
C20 C19 H19A 110.8 . .
C20 C19 H19B 110.8 . .
C19 C20 H20A 111.4 . .
C19 C20 H20B 111.4 . .
C19 C20 C21 102.1(2) . .
H20A C20 H20B 109.2 . .
C21 C20 H20A 111.4 . .
C21 C20 H20B 111.4 . .
C20 C21 H21A 111.3 . .
C20 C21 H21B 111.3 . .
H21A C21 H21B 109.2 . .
C22 C21 C20 102.3(2) . .
C22 C21 H21A 111.3 . .
C22 C21 H21B 111.3 . .
O1 C22 C21 105.1(2) . .
O1 C22 H22A 110.7 . .
O1 C22 H22B 110.7 . .
C21 C22 H22A 110.7 . .
C21 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
Mg1 B1 Mg1 142.80(9) 3_666 .
N2 B1 Mg1 169.39(16) . .
N2 B1 Mg1 47.76(10) . 3_666
N2 B1 B1 119.2(2) . 3_666
N1 B1 Mg1 169.27(15) . 3_666
N1 B1 Mg1 47.91(10) . .
N1 B1 N2 121.55(18) . .
N1 B1 B1 119.2(2) . 3_666
B1 B1 Mg1 71.33(14) 3_666 .
B1 B1 Mg1 71.47(14) 3_666 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.1089(18) .
Mg1 O2 2.1119(19) .
Mg1 O3 2.2033(19) .
Mg1 N2 2.0489(19) 3_666
Mg1 N1 2.0554(19) .
Mg1 B1 2.719(2) 3_666
Mg1 B1 2.721(2) .
O1 C19 1.447(3) .
O1 C22 1.453(3) .
O2 C15 1.446(3) .
O2 C18 1.465(3) .
O3 C11 1.454(3) .
O3 C14 1.455(3) .
N2 C5 1.369(3) .
N2 B1 1.445(3) .
N1 C10 1.372(3) .
N1 B1 1.439(3) .
C1 C2 1.423(3) .
C1 C6 1.433(3) .
C1 C7 1.420(3) .
C2 H2 0.9300 .
C2 C3 1.378(3) .
C3 H3 0.9300 .
C3 C4 1.396(3) .
C4 H4 0.9300 .
C4 C5 1.407(3) .
C5 C6 1.444(3) .
C6 C10 1.444(3) .
C7 H7 0.9300 .
C7 C8 1.375(3) .
C8 H8 0.9300 .
C8 C9 1.402(3) .
C9 H9 0.9300 .
C9 C10 1.404(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.528(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.511(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.504(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.504(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 C17 1.536(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 C18 1.502(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C19 C20 1.513(4) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C20 C21 1.525(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.517(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
B1 B1 1.735(5) 3_666
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_4
Mg1 O1 C19 C20 -173.73(17) . .
Mg1 O1 C22 C21 -161.38(16) . .
Mg1 O2 C15 C16 -157.84(19) . .
Mg1 O2 C18 C17 -176.90(19) . .
Mg1 O3 C11 C12 -92.5(2) . .
Mg1 O3 C14 C13 93.6(2) . .
Mg1 N2 C5 C4 -3.7(3) 3_666 .
Mg1 N2 C5 C6 176.36(16) 3_666 .
Mg1 N2 B1 Mg1 175.3(8) 3_666 .
Mg1 N2 B1 N1 -178.75(17) 3_666 .
Mg1 N2 B1 B1 1.6(3) 3_666 3_666
Mg1 N1 C10 C6 179.24(16) . .
Mg1 N1 C10 C9 -0.5(3) . .
Mg1 N1 B1 Mg1 176.5(8) . 3_666
Mg1 N1 B1 N2 -178.52(17) . .
Mg1 N1 B1 B1 1.2(3) . 3_666
O1 C19 C20 C21 -33.4(3) . .
O2 C15 C16 C17 -36.3(3) . .
O3 C11 C12 C13 -27.1(3) . .
N2 C5 C6 C1 -179.19(18) . .
N2 C5 C6 C10 1.5(3) . .
C1 C2 C3 C4 0.2(3) . .
C1 C6 C10 N1 179.65(18) . .
C1 C6 C10 C9 -0.6(3) . .
C1 C7 C8 C9 0.4(4) . .
C2 C1 C6 C5 0.1(3) . .
C2 C1 C6 C10 179.38(18) . .
C2 C1 C7 C8 -179.3(2) . .
C2 C3 C4 C5 0.8(3) . .
C3 C4 C5 N2 178.76(19) . .
C3 C4 C5 C6 -1.3(3) . .
C4 C5 C6 C1 0.9(3) . .
C4 C5 C6 C10 -178.44(18) . .
C5 N2 B1 Mg1 -6.7(9) . .
C5 N2 B1 Mg1 178.0(2) . 3_666
C5 N2 B1 N1 -0.7(3) . .
C5 N2 B1 B1 179.6(2) . 3_666
C5 C6 C10 N1 -1.0(3) . .
C5 C6 C10 C9 178.75(18) . .
C6 C1 C2 C3 -0.6(3) . .
C6 C1 C7 C8 0.7(3) . .
C7 C1 C2 C3 179.3(2) . .
C7 C1 C6 C5 -179.88(19) . .
C7 C1 C6 C10 -0.6(3) . .
C7 C8 C9 C10 -1.6(4) . .
C8 C9 C10 N1 -178.6(2) . .
C8 C9 C10 C6 1.6(3) . .
C10 N1 B1 Mg1 179.7(2) . .
C10 N1 B1 Mg1 -3.8(9) . 3_666
C10 N1 B1 N2 1.1(3) . .
C10 N1 B1 B1 -179.2(2) . 3_666
C11 O3 C14 C13 -40.3(3) . .
C11 C12 C13 C14 3.0(3) . .
C12 C13 C14 O3 22.4(3) . .
C14 O3 C11 C12 41.4(2) . .
C15 O2 C18 C17 4.9(3) . .
C15 C16 C17 C18 38.5(3) . .
C16 C17 C18 O2 -27.4(3) . .
C18 O2 C15 C16 20.3(3) . .
C19 O1 C22 C21 10.0(3) . .
C19 C20 C21 C22 38.9(3) . .
C20 C21 C22 O1 -30.5(3) . .
C22 O1 C19 C20 14.9(3) . .
B1 N2 C5 C4 179.30(18) . .
B1 N2 C5 C6 -0.6(3) . .
B1 N1 C10 C6 -0.3(3) . .
B1 N1 C10 C9 179.97(19) . .
