#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315244.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_4315244
loop_
_publ_author_name
'Elena V. Mutseneck'
'Susanne Bieller'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_section_title
;
 Fourth Generation Scorpionates: Coordination Behavior of a New Class of
 Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3540
_journal_page_last               3552
_journal_paper_doi               10.1021/ic100104t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C29 H35 B2 Cl Mg N6 O3'
_chemical_formula_weight         597.01
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2423(11)
_cell_length_b                   14.5636(8)
_cell_length_c                   23.5860(18)
_cell_measurement_reflns_used    14262
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     6266.2(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9576
_exptl_absorpt_correction_T_min  0.9559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0481P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3726
_reflns_number_total             5516
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100104t_si_002_04.cif
_cod_data_source_block           wa800
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.61283(4) 0.74825(5) 0.68713(3) 0.01908(17) Uani 1 1 d . . .
Cl1 Cl 0.70280(3) 0.76493(4) 0.76277(2) 0.03098(16) Uani 1 1 d . . .
O1 O 0.52504(7) 0.76055(9) 0.62463(6) 0.0170(3) Uani 1 1 d . . .
B1 B 0.52800(14) 0.84638(17) 0.59146(10) 0.0191(5) Uani 1 1 d . . .
B2 B 0.45226(13) 0.73660(17) 0.64712(10) 0.0195(5) Uani 1 1 d . . .
N11 N 0.56799(10) 0.92091(12) 0.62803(7) 0.0203(4) Uani 1 1 d . . .
N12 N 0.61844(10) 0.89152(12) 0.66692(7) 0.0228(4) Uani 1 1 d . . .
C13 C 0.64619(13) 0.96718(16) 0.69085(10) 0.0283(6) Uani 1 1 d . . .
H13 H 0.6823 0.9673 0.7198 0.034 Uiso 1 1 calc R . .
C14 C 0.61500(13) 1.04555(16) 0.66756(11) 0.0329(6) Uani 1 1 d . . .
H14 H 0.6251 1.1077 0.6771 0.040 Uiso 1 1 calc R . .
C15 C 0.56610(13) 1.01344(15) 0.62758(10) 0.0282(5) Uani 1 1 d . . .
H15 H 0.5362 1.0503 0.6038 0.034 Uiso 1 1 calc R . .
N21 N 0.45214(9) 0.75838(12) 0.71268(7) 0.0186(4) Uani 1 1 d . . .
N22 N 0.51898(9) 0.77155(12) 0.73804(7) 0.0202(4) Uani 1 1 d . . .
C23 C 0.50517(12) 0.79598(15) 0.79164(9) 0.0234(5) Uani 1 1 d . . .
H23 H 0.5417 0.8098 0.8191 0.028 Uiso 1 1 calc R . .
C24 C 0.42961(12) 0.79841(16) 0.80179(9) 0.0264(5) Uani 1 1 d . . .
H24 H 0.4053 0.8135 0.8362 0.032 Uiso 1 1 calc R . .
C25 C 0.39829(12) 0.77404(15) 0.75075(9) 0.0227(5) Uani 1 1 d . . .
H25 H 0.3472 0.7691 0.7436 0.027 Uiso 1 1 calc R . .
N31 N 0.44388(10) 0.87281(12) 0.58812(7) 0.0200(4) Uani 1 1 d . . .
N32 N 0.40225(9) 0.81295(12) 0.61851(7) 0.0203(4) Uani 1 1 d . . .
C33 C 0.33194(12) 0.83970(16) 0.61541(10) 0.0264(5) Uani 1 1 d . . .
H33 H 0.2916 0.8094 0.6327 0.032 Uiso 1 1 calc R . .
C34 C 0.32787(13) 0.91872(16) 0.58293(10) 0.0285(6) Uani 1 1 d . . .
H34 H 0.2852 0.9532 0.5741 0.034 Uiso 1 1 calc R . .
C35 C 0.39944(13) 0.93701(16) 0.56584(9) 0.0269(5) Uani 1 1 d . . .
H35 H 0.4144 0.9866 0.5424 0.032 Uiso 1 1 calc R . .
C41 C 0.56428(13) 0.83880(15) 0.52948(9) 0.0243(5) Uani 1 1 d . . .
C42 C 0.52481(16) 0.80294(18) 0.48363(10) 0.0379(6) Uani 1 1 d . . .
H42 H 0.4749 0.7863 0.4889 0.046 Uiso 1 1 calc R . .
C43 C 0.55666(19) 0.7909(2) 0.43037(11) 0.0536(8) Uani 1 1 d . . .
H43 H 0.5281 0.7673 0.4000 0.064 Uiso 1 1 calc R . .
C44 C 0.6290(2) 0.8129(2) 0.42147(12) 0.0543(9) Uani 1 1 d . . .
H44 H 0.6508 0.8033 0.3854 0.065 Uiso 1 1 calc R . .
C45 C 0.66978(16) 0.84914(18) 0.46560(12) 0.0446(8) Uani 1 1 d . . .
H45 H 0.7198 0.8647 0.4598 0.053 Uiso 1 1 calc R . .
C46 C 0.63748(14) 0.86296(17) 0.51877(10) 0.0312(6) Uani 1 1 d . . .
H46 H 0.6658 0.8894 0.5484 0.037 Uiso 1 1 calc R . .
C51 C 0.42439(12) 0.63500(15) 0.63077(9) 0.0218(5) Uani 1 1 d . . .
C52 C 0.45002(16) 0.59402(19) 0.58139(12) 0.0490(8) Uani 1 1 d . . .
H52 H 0.4841 0.6264 0.5584 0.059 Uiso 1 1 calc R . .
C53 C 0.42732(18) 0.5071(2) 0.56465(14) 0.0657(11) Uani 1 1 d . . .
H53 H 0.4454 0.4815 0.5303 0.079 Uiso 1 1 calc R . .
C54 C 0.37877(14) 0.45765(18) 0.59749(13) 0.0423(7) Uani 1 1 d . . .
H54 H 0.3637 0.3979 0.5863 0.051 Uiso 1 1 calc R . .
C55 C 0.35270(14) 0.49592(18) 0.64629(11) 0.0379(6) Uani 1 1 d . . .
H55 H 0.3192 0.4627 0.6693 0.046 Uiso 1 1 calc R . .
C56 C 0.37505(14) 0.58358(17) 0.66248(10) 0.0338(6) Uani 1 1 d . . .
H56 H 0.3558 0.6091 0.6964 0.041 Uiso 1 1 calc R . .
O61 O 0.68150(8) 0.71046(11) 0.61935(6) 0.0279(4) Uani 1 1 d . . .
C62 C 0.66441(15) 0.64130(18) 0.57672(10) 0.0364(6) Uani 1 1 d . . .
H62A H 0.6395 0.6694 0.5437 0.044 Uiso 1 1 calc R . .
H62B H 0.6325 0.5928 0.5927 0.044 Uiso 1 1 calc R . .
C63 C 0.73817(17) 0.6022(2) 0.55977(12) 0.0536(9) Uani 1 1 d . . .
H63A H 0.7367 0.5759 0.5211 0.064 Uiso 1 1 calc R . .
H63B H 0.7547 0.5546 0.5868 0.064 Uiso 1 1 calc R . .
C64 C 0.78692(16) 0.6865(2) 0.56218(13) 0.0557(9) Uani 1 1 d . . .
H64A H 0.7822 0.7237 0.5273 0.067 Uiso 1 1 calc R . .
H64B H 0.8390 0.6692 0.5675 0.067 Uiso 1 1 calc R . .
C65 C 0.75760(13) 0.7381(2) 0.61360(11) 0.0416(7) Uani 1 1 d . . .
H65A H 0.7857 0.7216 0.6480 0.050 Uiso 1 1 calc R . .
H65B H 0.7612 0.8052 0.6077 0.050 Uiso 1 1 calc R . .
O71 O 0.60375(8) 0.60342(10) 0.70203(7) 0.0268(4) Uani 1 1 d . . .
C72 C 0.66947(14) 0.54761(17) 0.70783(11) 0.0338(6) Uani 1 1 d . . .
H72A H 0.7139 0.5849 0.7006 0.041 Uiso 1 1 calc R . .
H72B H 0.6686 0.4957 0.6807 0.041 Uiso 1 1 calc R . .
C73 C 0.66871(13) 0.51265(17) 0.76862(11) 0.0333(6) Uani 1 1 d . . .
H73A H 0.6992 0.5520 0.7934 0.040 Uiso 1 1 calc R . .
H73B H 0.6871 0.4488 0.7707 0.040 Uiso 1 1 calc R . .
C74 C 0.58746(13) 0.51762(18) 0.78598(10) 0.0335(6) Uani 1 1 d . . .
H74A H 0.5688 0.4561 0.7965 0.040 Uiso 1 1 calc R . .
H74B H 0.5807 0.5596 0.8186 0.040 Uiso 1 1 calc R . .
C75 C 0.54825(13) 0.55383(16) 0.73395(11) 0.0322(6) Uani 1 1 d . . .
H75A H 0.5280 0.5027 0.7112 0.039 Uiso 1 1 calc R . .
H75B H 0.5077 0.5953 0.7449 0.039 Uiso 1 1 calc R . .
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'
Cl Cl 0.1484 0.1585 '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
O61 Mg1 N22 162.48(7) . . ?
O61 Mg1 N12 93.28(7) . . ?
N22 Mg1 N12 90.50(7) . . ?
O61 Mg1 O71 85.02(6) . . ?
N22 Mg1 O71 90.13(7) . . ?
N12 Mg1 O71 176.21(7) . . ?
O61 Mg1 O1 86.86(6) . . ?
N22 Mg1 O1 77.10(6) . . ?
N12 Mg1 O1 78.76(6) . . ?
O71 Mg1 O1 97.74(6) . . ?
O61 Mg1 Cl1 100.45(5) . . ?
N22 Mg1 Cl1 96.51(5) . . ?
N12 Mg1 Cl1 91.92(5) . . ?
O71 Mg1 Cl1 91.72(5) . . ?
O1 Mg1 Cl1 168.54(5) . . ?
B2 O1 B1 115.14(16) . . ?
B2 O1 Mg1 113.50(12) . . ?
B1 O1 Mg1 113.61(12) . . ?
O1 B1 N11 108.18(17) . . ?
O1 B1 N31 101.34(17) . . ?
N11 B1 N31 108.07(17) . . ?
O1 B1 C41 116.02(18) . . ?
N11 B1 C41 110.88(18) . . ?
N31 B1 C41 111.72(18) . . ?
O1 B2 N21 107.86(17) . . ?
O1 B2 N32 101.48(16) . . ?
N21 B2 N32 105.94(17) . . ?
O1 B2 C51 114.58(18) . . ?
N21 B2 C51 114.74(18) . . ?
N32 B2 C51 111.10(17) . . ?
C15 N11 N12 109.59(18) . . ?
C15 N11 B1 132.56(18) . . ?
N12 N11 B1 117.75(16) . . ?
C13 N12 N11 106.25(18) . . ?
C13 N12 Mg1 136.60(15) . . ?
N11 N12 Mg1 114.94(13) . . ?
N12 C13 C14 110.8(2) . . ?
N12 C13 H13 124.6 . . ?
C14 C13 H13 124.6 . . ?
C15 C14 C13 104.9(2) . . ?
C15 C14 H14 127.6 . . ?
C13 C14 H14 127.6 . . ?
N11 C15 C14 108.5(2) . . ?
N11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
C25 N21 N22 109.47(16) . . ?
C25 N21 B2 133.34(18) . . ?
N22 N21 B2 117.01(16) . . ?
C23 N22 N21 106.38(17) . . ?
C23 N22 Mg1 136.94(15) . . ?
N21 N22 Mg1 116.67(12) . . ?
N22 C23 C24 110.73(19) . . ?
N22 C23 H23 124.6 . . ?
C24 C23 H23 124.6 . . ?
C25 C24 C23 104.61(19) . . ?
C25 C24 H24 127.7 . . ?
C23 C24 H24 127.7 . . ?
N21 C25 C24 108.82(19) . . ?
N21 C25 H25 125.6 . . ?
C24 C25 H25 125.6 . . ?
C35 N31 N32 108.36(17) . . ?
C35 N31 B1 140.58(19) . . ?
N32 N31 B1 111.03(16) . . ?
C33 N32 N31 108.58(17) . . ?
C33 N32 B2 140.79(19) . . ?
N31 N32 B2 110.60(16) . . ?
N32 C33 C34 108.8(2) . . ?
N32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C33 C34 C35 105.6(2) . . ?
C33 C34 H34 127.2 . . ?
C35 C34 H34 127.2 . . ?
N31 C35 C34 108.6(2) . . ?
N31 C35 H35 125.7 . . ?
C34 C35 H35 125.7 . . ?
C42 C41 C46 116.3(2) . . ?
C42 C41 B1 121.1(2) . . ?
C46 C41 B1 122.5(2) . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C44 C45 C46 120.1(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.7(3) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C56 C51 C52 116.0(2) . . ?
C56 C51 B2 124.8(2) . . ?
C52 C51 B2 119.3(2) . . ?
C53 C52 C51 122.0(2) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C55 C54 C53 119.0(2) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 122.4(2) . . ?
C51 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
C65 O61 C62 109.38(18) . . ?
C65 O61 Mg1 124.59(15) . . ?
C62 O61 Mg1 125.30(14) . . ?
O61 C62 C63 104.6(2) . . ?
O61 C62 H62A 110.8 . . ?
C63 C62 H62A 110.8 . . ?
O61 C62 H62B 110.8 . . ?
C63 C62 H62B 110.8 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 102.0(2) . . ?
C62 C63 H63A 111.4 . . ?
C64 C63 H63A 111.4 . . ?
C62 C63 H63B 111.4 . . ?
C64 C63 H63B 111.4 . . ?
H63A C63 H63B 109.2 . . ?
C63 C64 C65 102.9(2) . . ?
C63 C64 H64A 111.2 . . ?
C65 C64 H64A 111.2 . . ?
C63 C64 H64B 111.2 . . ?
C65 C64 H64B 111.2 . . ?
H64A C64 H64B 109.1 . . ?
O61 C65 C64 105.9(2) . . ?
O61 C65 H65A 110.6 . . ?
C64 C65 H65A 110.6 . . ?
O61 C65 H65B 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.7 . . ?
C75 O71 C72 104.34(16) . . ?
C75 O71 Mg1 128.84(13) . . ?
C72 O71 Mg1 120.08(14) . . ?
O71 C72 C73 105.55(19) . . ?
O71 C72 H72A 110.6 . . ?
C73 C72 H72A 110.6 . . ?
O71 C72 H72B 110.6 . . ?
C73 C72 H72B 110.6 . . ?
H72A C72 H72B 108.8 . . ?
C72 C73 C74 104.11(19) . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73B 110.9 . . ?
C74 C73 H73B 110.9 . . ?
H73A C73 H73B 109.0 . . ?
C75 C74 C73 104.80(19) . . ?
C75 C74 H74A 110.8 . . ?
C73 C74 H74A 110.8 . . ?
C75 C74 H74B 110.8 . . ?
C73 C74 H74B 110.8 . . ?
H74A C74 H74B 108.9 . . ?
O71 C75 C74 105.28(18) . . ?
O71 C75 H75A 110.7 . . ?
C74 C75 H75A 110.7 . . ?
O71 C75 H75B 110.7 . . ?
C74 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
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 O61 2.1042(16) . ?
Mg1 N22 2.1185(19) . ?
Mg1 N12 2.143(2) . ?
Mg1 O71 2.1447(17) . ?
Mg1 O1 2.1839(15) . ?
Mg1 Cl1 2.4365(9) . ?
O1 B2 1.472(3) . ?
O1 B1 1.476(3) . ?
B1 N11 1.567(3) . ?
B1 N31 1.584(3) . ?
B1 C41 1.609(3) . ?
B2 N21 1.579(3) . ?
B2 N32 1.589(3) . ?
B2 C51 1.611(3) . ?
N11 C15 1.348(3) . ?
N11 N12 1.368(2) . ?
N12 C13 1.337(3) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.350(3) . ?
N21 N22 1.371(2) . ?
N22 C23 1.337(3) . ?
C23 C24 1.400(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C35 1.344(3) . ?
N31 N32 1.360(2) . ?
N32 C33 1.342(3) . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.400(3) . ?
C41 C46 1.404(3) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.389(3) . ?
C51 C52 1.390(3) . ?
C52 C53 1.389(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.364(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O61 C65 1.452(3) . ?
O61 C62 1.457(3) . ?
C62 C63 1.514(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.524(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C75 1.454(3) . ?
O71 C72 1.455(3) . ?
C72 C73 1.522(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.539(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.515(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 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
O61 Mg1 O1 B2 147.33(14) . . . . ?
N22 Mg1 O1 B2 -25.56(14) . . . . ?
N12 Mg1 O1 B2 -118.69(14) . . . . ?
O71 Mg1 O1 B2 62.79(14) . . . . ?
Cl1 Mg1 O1 B2 -82.6(3) . . . . ?
O61 Mg1 O1 B1 -78.58(14) . . . . ?
N22 Mg1 O1 B1 108.52(14) . . . . ?
N12 Mg1 O1 B1 15.40(14) . . . . ?
O71 Mg1 O1 B1 -163.13(13) . . . . ?
Cl1 Mg1 O1 B1 51.5(3) . . . . ?
B2 O1 B1 N11 107.13(19) . . . . ?
Mg1 O1 B1 N11 -26.2(2) . . . . ?
B2 O1 B1 N31 -6.4(2) . . . . ?
Mg1 O1 B1 N31 -139.69(12) . . . . ?
B2 O1 B1 C41 -127.6(2) . . . . ?
Mg1 O1 B1 C41 99.11(18) . . . . ?
B1 O1 B2 N21 -104.71(19) . . . . ?
Mg1 O1 B2 N21 28.64(19) . . . . ?
B1 O1 B2 N32 6.4(2) . . . . ?
Mg1 O1 B2 N32 139.74(12) . . . . ?
B1 O1 B2 C51 126.16(19) . . . . ?
Mg1 O1 B2 C51 -100.48(17) . . . . ?
O1 B1 N11 C15 -155.9(2) . . . . ?
N31 B1 N11 C15 -47.0(3) . . . . ?
C41 B1 N11 C15 75.8(3) . . . . ?
O1 B1 N11 N12 28.2(2) . . . . ?
N31 B1 N11 N12 137.13(17) . . . . ?
C41 B1 N11 N12 -100.1(2) . . . . ?
C15 N11 N12 C13 1.1(2) . . . . ?
B1 N11 N12 C13 177.92(18) . . . . ?
C15 N11 N12 Mg1 167.07(14) . . . . ?
B1 N11 N12 Mg1 -16.1(2) . . . . ?
O61 Mg1 N12 C13 -113.1(2) . . . . ?
N22 Mg1 N12 C13 84.0(2) . . . . ?
O71 Mg1 N12 C13 -176.5(10) . . . . ?
O1 Mg1 N12 C13 160.8(2) . . . . ?
Cl1 Mg1 N12 C13 -12.5(2) . . . . ?
O61 Mg1 N12 N11 86.75(14) . . . . ?
N22 Mg1 N12 N11 -76.13(14) . . . . ?
O71 Mg1 N12 N11 23.4(12) . . . . ?
O1 Mg1 N12 N11 0.61(13) . . . . ?
Cl1 Mg1 N12 N11 -172.66(13) . . . . ?
N11 N12 C13 C14 -0.7(3) . . . . ?
Mg1 N12 C13 C14 -161.95(18) . . . . ?
N12 C13 C14 C15 0.0(3) . . . . ?
N12 N11 C15 C14 -1.2(3) . . . . ?
B1 N11 C15 C14 -177.3(2) . . . . ?
C13 C14 C15 N11 0.7(3) . . . . ?
O1 B2 N21 C25 158.8(2) . . . . ?
N32 B2 N21 C25 50.8(3) . . . . ?
C51 B2 N21 C25 -72.1(3) . . . . ?
O1 B2 N21 N22 -15.5(2) . . . . ?
N32 B2 N21 N22 -123.52(18) . . . . ?
C51 B2 N21 N22 113.5(2) . . . . ?
C25 N21 N22 C23 -0.5(2) . . . . ?
B2 N21 N22 C23 175.16(17) . . . . ?
C25 N21 N22 Mg1 178.75(13) . . . . ?
B2 N21 N22 Mg1 -5.6(2) . . . . ?
O61 Mg1 N22 C23 171.3(2) . . . . ?
N12 Mg1 N22 C23 -86.1(2) . . . . ?
O71 Mg1 N22 C23 97.6(2) . . . . ?
O1 Mg1 N22 C23 -164.5(2) . . . . ?
Cl1 Mg1 N22 C23 5.9(2) . . . . ?
O61 Mg1 N22 N21 -7.6(3) . . . . ?
N12 Mg1 N22 N21 94.99(14) . . . . ?
O71 Mg1 N22 N21 -81.27(14) . . . . ?
O1 Mg1 N22 N21 16.65(13) . . . . ?
Cl1 Mg1 N22 N21 -173.02(13) . . . . ?
N21 N22 C23 C24 0.4(2) . . . . ?
Mg1 N22 C23 C24 -178.60(16) . . . . ?
N22 C23 C24 C25 -0.1(3) . . . . ?
N22 N21 C25 C24 0.4(2) . . . . ?
B2 N21 C25 C24 -174.2(2) . . . . ?
C23 C24 C25 N21 -0.2(2) . . . . ?
O1 B1 N31 C35 -178.3(2) . . . . ?
N11 B1 N31 C35 68.1(3) . . . . ?
C41 B1 N31 C35 -54.2(3) . . . . ?
O1 B1 N31 N32 3.7(2) . . . . ?
N11 B1 N31 N32 -109.93(18) . . . . ?
C41 B1 N31 N32 127.83(18) . . . . ?
C35 N31 N32 C33 -0.2(2) . . . . ?
B1 N31 N32 C33 178.51(18) . . . . ?
C35 N31 N32 B2 -178.68(17) . . . . ?
B1 N31 N32 B2 0.0(2) . . . . ?
O1 B2 N32 C33 178.6(2) . . . . ?
N21 B2 N32 C33 -68.9(3) . . . . ?
C51 B2 N32 C33 56.3(3) . . . . ?
O1 B2 N32 N31 -3.7(2) . . . . ?
N21 B2 N32 N31 108.90(18) . . . . ?
C51 B2 N32 N31 -125.88(18) . . . . ?
N31 N32 C33 C34 -0.6(2) . . . . ?
B2 N32 C33 C34 177.2(2) . . . . ?
N32 C33 C34 C35 1.1(3) . . . . ?
N32 N31 C35 C34 0.8(2) . . . . ?
B1 N31 C35 C34 -177.2(2) . . . . ?
C33 C34 C35 N31 -1.1(3) . . . . ?
O1 B1 C41 C42 78.6(3) . . . . ?
N11 B1 C41 C42 -157.5(2) . . . . ?
N31 B1 C41 C42 -36.8(3) . . . . ?
O1 B1 C41 C46 -98.1(3) . . . . ?
N11 B1 C41 C46 25.8(3) . . . . ?
N31 B1 C41 C46 146.4(2) . . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
B1 C41 C42 C43 -176.2(2) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C42 C43 C44 C45 -1.4(4) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C44 C45 C46 C41 1.6(4) . . . . ?
C42 C41 C46 C45 -2.0(3) . . . . ?
B1 C41 C46 C45 174.9(2) . . . . ?
O1 B2 C51 C56 153.6(2) . . . . ?
N21 B2 C51 C56 28.0(3) . . . . ?
N32 B2 C51 C56 -92.1(3) . . . . ?
O1 B2 C51 C52 -27.0(3) . . . . ?
N21 B2 C51 C52 -152.6(2) . . . . ?
N32 B2 C51 C52 87.3(3) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
B2 C51 C52 C53 -179.2(3) . . . . ?
C51 C52 C53 C54 -1.0(5) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C52 C51 C56 C55 0.4(4) . . . . ?
B2 C51 C56 C55 179.9(2) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
N22 Mg1 O61 C65 165.5(2) . . . . ?
N12 Mg1 O61 C65 63.32(18) . . . . ?
O71 Mg1 O61 C65 -120.08(18) . . . . ?
O1 Mg1 O61 C65 141.86(18) . . . . ?
Cl1 Mg1 O61 C65 -29.25(18) . . . . ?
N22 Mg1 O61 C62 -25.4(3) . . . . ?
N12 Mg1 O61 C62 -127.57(17) . . . . ?
O71 Mg1 O61 C62 49.03(17) . . . . ?
O1 Mg1 O61 C62 -49.03(17) . . . . ?
Cl1 Mg1 O61 C62 139.87(16) . . . . ?
C65 O61 C62 C63 20.8(3) . . . . ?
Mg1 O61 C62 C63 -149.73(17) . . . . ?
O61 C62 C63 C64 -36.3(3) . . . . ?
C62 C63 C64 C65 37.8(3) . . . . ?
C62 O61 C65 C64 3.4(3) . . . . ?
Mg1 O61 C65 C64 173.98(16) . . . . ?
C63 C64 C65 O61 -26.0(3) . . . . ?
O61 Mg1 O71 C75 -160.74(18) . . . . ?
N22 Mg1 O71 C75 2.40(18) . . . . ?
N12 Mg1 O71 C75 -97.1(11) . . . . ?
O1 Mg1 O71 C75 -74.60(18) . . . . ?
Cl1 Mg1 O71 C75 98.92(18) . . . . ?
O61 Mg1 O71 C72 52.75(16) . . . . ?
N22 Mg1 O71 C72 -144.11(16) . . . . ?
N12 Mg1 O71 C72 116.4(11) . . . . ?
O1 Mg1 O71 C72 138.89(15) . . . . ?
Cl1 Mg1 O71 C72 -47.59(16) . . . . ?
C75 O71 C72 C73 -38.8(2) . . . . ?
Mg1 O71 C72 C73 114.82(17) . . . . ?
O71 C72 C73 C74 23.0(3) . . . . ?
C72 C73 C74 C75 0.6(3) . . . . ?
C72 O71 C75 C74 39.1(2) . . . . ?
Mg1 O71 C75 C74 -111.34(19) . . . . ?
C73 C74 C75 O71 -24.0(3) . . . . ?
