#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012618.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_7012618
loop_
_publ_author_name
'Alireza Haghiri Ilkhechi'
'ShengLi Guo'
'Michael Bolte'
'Matthias Wagner'
_publ_section_title
;
 Cymantrene-based tris(1-pyrazolyl)borates: synthesis and structural
 characterization of di- and trimetallic complexes
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2303
_journal_page_last               2307
_journal_paper_doi               10.1039/b212356h
_journal_year                    2003
_chemical_formula_sum            'C34 H26 B2 Mn2 N12 O6 Zn'
_chemical_formula_weight         895.54
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.556(6)
_cell_angle_beta                 96.647(6)
_cell_angle_gamma                92.171(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5125(6)
_cell_length_b                   8.6745(6)
_cell_length_c                   12.3157(9)
_cell_measurement_reflns_used    55242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      1.7
_cell_volume                     891.84(11)
_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_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35033
_diffrn_reflns_theta_full        32.16
_diffrn_reflns_theta_max         32.16
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.8035
_exptl_absorpt_correction_T_min  0.5235
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.563
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0498
_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)+(0.1127P)²+0.1561P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1598
_reflns_number_gt                5233
_reflns_number_total             6175
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b212356h.txt
_cod_data_source_block           wa106
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.0000 0.03226(10) Uani 1 2 d S . .
Mn1 Mn 0.22098(4) 0.21652(4) 0.40274(2) 0.03262(10) Uani 1 1 d . . .
C1 C 0.1801(3) 0.3515(3) 0.52060(19) 0.0431(5) Uani 1 1 d . . .
O1 O 0.1511(3) 0.4360(3) 0.59550(17) 0.0586(5) Uani 1 1 d . . .
C2 C 0.2634(3) 0.0700(3) 0.48981(19) 0.0403(4) Uani 1 1 d . . .
O2 O 0.2884(3) -0.0230(2) 0.54584(18) 0.0552(5) Uani 1 1 d . . .
C3 C 0.4260(3) 0.2868(3) 0.41976(17) 0.0364(4) Uani 1 1 d . . .
O3 O 0.5563(2) 0.3335(2) 0.42902(14) 0.0436(4) Uani 1 1 d . . .
C11 C 0.1982(2) 0.2497(2) 0.23133(15) 0.0307(3) Uani 1 1 d . . .
C12 C 0.1791(3) 0.0859(2) 0.23826(17) 0.0357(4) Uani 1 1 d . . .
H12 H 0.2439 0.0072 0.2089 0.043 Uiso 1 1 calc R . .
C13 C 0.0467(3) 0.0612(3) 0.29665(19) 0.0402(4) Uani 1 1 d . . .
H13 H 0.0099 -0.0362 0.3137 0.048 Uiso 1 1 calc R . .
C14 C -0.0198(3) 0.2065(3) 0.32464(19) 0.0396(4) Uani 1 1 d . . .
H14 H -0.1096 0.2243 0.3630 0.047 Uiso 1 1 calc R . .
C15 C 0.0730(2) 0.3218(3) 0.28446(17) 0.0351(4) Uani 1 1 d . . .
H15 H 0.0542 0.4300 0.2919 0.042 Uiso 1 1 calc R . .
B1 B 0.3107(2) 0.3343(2) 0.15948(16) 0.0281(3) Uani 1 1 d . . .
N21 N 0.21273(19) 0.33921(19) 0.04432(13) 0.0288(3) Uani 1 1 d . . .
N22 N 0.2755(2) 0.4154(2) -0.03202(14) 0.0307(3) Uani 1 1 d . . .
C23 C 0.1662(3) 0.4018(2) -0.12006(16) 0.0347(4) Uani 1 1 d . . .
H23 H 0.1783 0.4442 -0.1856 0.042 Uiso 1 1 calc R . .
C24 C 0.0308(3) 0.3162(3) -0.10252(18) 0.0381(4) Uani 1 1 d . . .
H24 H -0.0639 0.2895 -0.1518 0.046 Uiso 1 1 calc R . .
C25 C 0.0664(2) 0.2796(3) 0.00276(17) 0.0351(4) Uani 1 1 d . . .
H25 H -0.0016 0.2216 0.0397 0.042 Uiso 1 1 calc R . .
N31 N 0.46441(19) 0.25040(19) 0.13579(13) 0.0287(3) Uani 1 1 d . . .
N32 N 0.5485(2) 0.3017(2) 0.05874(14) 0.0321(3) Uani 1 1 d . . .
C33 C 0.6677(2) 0.2074(3) 0.04693(17) 0.0356(4) Uani 1 1 d . . .
H33 H 0.7439 0.2152 -0.0029 0.043 Uiso 1 1 calc R . .
C34 C 0.6655(3) 0.0959(2) 0.1177(2) 0.0373(4) Uani 1 1 d . . .
H34 H 0.7371 0.0160 0.1259 0.045 Uiso 1 1 calc R . .
C35 C 0.5351(2) 0.1282(2) 0.17312(18) 0.0333(4) Uani 1 1 d . . .
H35 H 0.5010 0.0734 0.2283 0.040 Uiso 1 1 calc R . .
N41 N 0.3638(2) 0.50747(19) 0.21009(13) 0.0294(3) Uani 1 1 d . . .
N42 N 0.4523(2) 0.58975(19) 0.14997(14) 0.0314(3) Uani 1 1 d . . .
C43 C 0.4881(3) 0.7306(2) 0.20931(18) 0.0365(4) Uani 1 1 d . . .
H43 H 0.5495 0.8114 0.1871 0.044 Uiso 1 1 calc R . .
C44 C 0.4221(3) 0.7428(2) 0.30919(18) 0.0381(4) Uani 1 1 d . . .
H44 H 0.4287 0.8306 0.3660 0.046 Uiso 1 1 calc R . .
C45 C 0.3454(3) 0.5988(2) 0.30663(16) 0.0342(4) Uani 1 1 d . . .
H45 H 0.2891 0.5688 0.3631 0.041 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'
Mn Mn 0.3368 0.7283 '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'
Zn Zn 0.2839 1.4301 '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
N42 Zn1 N42 180.0 . 2_665 ?
N42 Zn1 N22 92.29(7) . 2_665 ?
N42 Zn1 N22 87.71(7) 2_665 2_665 ?
N42 Zn1 N22 87.72(7) . . ?
N42 Zn1 N22 92.29(7) 2_665 . ?
N22 Zn1 N22 180.0 2_665 . ?
N42 Zn1 N32 88.20(7) . . ?
N42 Zn1 N32 91.80(7) 2_665 . ?
N22 Zn1 N32 93.33(7) 2_665 . ?
N22 Zn1 N32 86.67(7) . . ?
N42 Zn1 N32 91.80(7) . 2_665 ?
N42 Zn1 N32 88.20(7) 2_665 2_665 ?
N22 Zn1 N32 86.67(7) 2_665 2_665 ?
N22 Zn1 N32 93.33(7) . 2_665 ?
N32 Zn1 N32 180.0 . 2_665 ?
C1 Mn1 C2 90.36(11) . . ?
C1 Mn1 C3 91.96(11) . . ?
C2 Mn1 C3 92.26(11) . . ?
C1 Mn1 C13 124.66(11) . . ?
C2 Mn1 C13 91.03(11) . . ?
C3 Mn1 C13 143.22(9) . . ?
C1 Mn1 C15 94.89(10) . . ?
C2 Mn1 C15 153.36(10) . . ?
C3 Mn1 C15 113.59(9) . . ?
C13 Mn1 C15 64.61(9) . . ?
C1 Mn1 C12 156.97(10) . . ?
C2 Mn1 C12 103.96(10) . . ?
C3 Mn1 C12 105.17(9) . . ?
C13 Mn1 C12 38.91(8) . . ?
C15 Mn1 C12 64.37(8) . . ?
C1 Mn1 C14 93.01(10) . . ?
C2 Mn1 C14 114.87(10) . . ?
C3 Mn1 C14 152.36(9) . . ?
C13 Mn1 C14 38.41(9) . . ?
C15 Mn1 C14 38.87(8) . . ?
C12 Mn1 C14 64.73(9) . . ?
C1 Mn1 C11 127.99(10) . . ?
C2 Mn1 C11 141.48(9) . . ?
C3 Mn1 C11 90.10(8) . . ?
C13 Mn1 C11 65.71(8) . . ?
C15 Mn1 C11 38.80(7) . . ?
C12 Mn1 C11 39.01(8) . . ?
C14 Mn1 C11 65.67(8) . . ?
O1 C1 Mn1 178.6(3) . . ?
O2 C2 Mn1 179.0(2) . . ?
O3 C3 Mn1 178.7(2) . . ?
C15 C11 C12 105.81(17) . . ?
C15 C11 B1 124.64(17) . . ?
C12 C11 B1 128.52(17) . . ?
C15 C11 Mn1 70.03(11) . . ?
C12 C11 Mn1 70.20(11) . . ?
B1 C11 Mn1 133.14(13) . . ?
C13 C12 C11 108.86(19) . . ?
C13 C12 Mn1 70.25(12) . . ?
C11 C12 Mn1 70.79(11) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
Mn1 C12 H12 125.0 . . ?
C14 C13 C12 108.2(2) . . ?
C14 C13 Mn1 71.14(14) . . ?
C12 C13 Mn1 70.84(13) . . ?
C14 C13 H13 125.9 . . ?
C12 C13 H13 125.9 . . ?
Mn1 C13 H13 123.7 . . ?
C13 C14 C15 107.40(19) . . ?
C13 C14 Mn1 70.44(14) . . ?
C15 C14 Mn1 70.25(12) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
Mn1 C14 H14 124.6 . . ?
C11 C15 C14 109.70(19) . . ?
C11 C15 Mn1 71.17(11) . . ?
C14 C15 Mn1 70.88(13) . . ?
C11 C15 H15 125.2 . . ?
C14 C15 H15 125.2 . . ?
Mn1 C15 H15 124.4 . . ?
N31 B1 N41 106.47(15) . . ?
N31 B1 N21 106.64(14) . . ?
N41 B1 N21 106.64(15) . . ?
N31 B1 C11 115.36(15) . . ?
N41 B1 C11 114.04(15) . . ?
N21 B1 C11 107.14(15) . . ?
C25 N21 N22 109.33(16) . . ?
C25 N21 B1 130.53(16) . . ?
N22 N21 B1 120.13(15) . . ?
C23 N22 N21 106.76(17) . . ?
C23 N22 Zn1 134.09(15) . . ?
N21 N22 Zn1 118.84(12) . . ?
N22 C23 C24 110.56(18) . . ?
N22 C23 H23 124.7 . . ?
C24 C23 H23 124.7 . . ?
C25 C24 C23 104.34(18) . . ?
C25 C24 H24 127.8 . . ?
C23 C24 H24 127.8 . . ?
N21 C25 C24 108.99(19) . . ?
N21 C25 H25 125.5 . . ?
C24 C25 H25 125.5 . . ?
C35 N31 N32 109.29(16) . . ?
C35 N31 B1 133.50(16) . . ?
N32 N31 B1 117.17(15) . . ?
C33 N32 N31 106.68(16) . . ?
C33 N32 Zn1 131.55(15) . . ?
N31 N32 Zn1 121.28(12) . . ?
N32 C33 C34 110.86(18) . . ?
N32 C33 H33 124.6 . . ?
C34 C33 H33 124.6 . . ?
C35 C34 C33 104.41(18) . . ?
C35 C34 H34 127.8 . . ?
C33 C34 H34 127.8 . . ?
N31 C35 C34 108.74(18) . . ?
N31 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
C45 N41 N42 109.12(16) . . ?
C45 N41 B1 133.63(17) . . ?
N42 N41 B1 117.22(14) . . ?
C43 N42 N41 107.12(17) . . ?
C43 N42 Zn1 130.98(15) . . ?
N41 N42 Zn1 121.85(12) . . ?
N42 C43 C44 110.41(19) . . ?
N42 C43 H43 124.8 . . ?
C44 C43 H43 124.8 . . ?
C45 C44 C43 104.71(18) . . ?
C45 C44 H44 127.6 . . ?
C43 C44 H44 127.6 . . ?
N41 C45 C44 108.64(18) . . ?
N41 C45 H45 125.7 . . ?
C44 C45 H45 125.7 . . ?
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
Zn1 N42 1.9878(17) . ?
Zn1 N42 1.9878(17) 2_665 ?
Zn1 N22 1.9953(17) 2_665 ?
Zn1 N22 1.9953(17) . ?
Zn1 N32 2.0021(17) . ?
Zn1 N32 2.0021(17) 2_665 ?
Mn1 C1 1.800(2) . ?
Mn1 C2 1.802(2) . ?
Mn1 C3 1.805(2) . ?
Mn1 C13 2.145(2) . ?
Mn1 C15 2.145(2) . ?
Mn1 C12 2.153(2) . ?
Mn1 C14 2.154(2) . ?
Mn1 C11 2.1604(19) . ?
C1 O1 1.146(3) . ?
C2 O2 1.148(3) . ?
C3 O3 1.153(3) . ?
C11 C15 1.430(3) . ?
C11 C12 1.440(3) . ?
C11 B1 1.605(3) . ?
C12 C13 1.431(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.414(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.431(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
B1 N31 1.557(3) . ?
B1 N41 1.567(3) . ?
B1 N21 1.567(3) . ?
N21 C25 1.344(2) . ?
N21 N22 1.371(2) . ?
N22 C23 1.332(2) . ?
C23 C24 1.403(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C35 1.352(2) . ?
N31 N32 1.367(2) . ?
N32 C33 1.335(3) . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N41 C45 1.356(2) . ?
N41 N42 1.368(2) . ?
N42 C43 1.332(3) . ?
C43 C44 1.402(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
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
C2 Mn1 C1 O1 -80(10) . . . . ?
C3 Mn1 C1 O1 -172(10) . . . . ?
C13 Mn1 C1 O1 12(10) . . . . ?
C15 Mn1 C1 O1 74(10) . . . . ?
C12 Mn1 C1 O1 50(10) . . . . ?
C14 Mn1 C1 O1 35(10) . . . . ?
C11 Mn1 C1 O1 96(10) . . . . ?
C1 Mn1 C2 O2 51(15) . . . . ?
C3 Mn1 C2 O2 143(15) . . . . ?
C13 Mn1 C2 O2 -73(15) . . . . ?
C15 Mn1 C2 O2 -50(16) . . . . ?
C12 Mn1 C2 O2 -111(15) . . . . ?
C14 Mn1 C2 O2 -42(15) . . . . ?
C11 Mn1 C2 O2 -124(15) . . . . ?
C1 Mn1 C3 O3 -100(10) . . . . ?
C2 Mn1 C3 O3 170(10) . . . . ?
C13 Mn1 C3 O3 75(10) . . . . ?
C15 Mn1 C3 O3 -3(10) . . . . ?
C12 Mn1 C3 O3 65(10) . . . . ?
C14 Mn1 C3 O3 1(10) . . . . ?
C11 Mn1 C3 O3 28(10) . . . . ?
C1 Mn1 C11 C15 -36.98(18) . . . . ?
C2 Mn1 C11 C15 136.72(17) . . . . ?
C3 Mn1 C11 C15 -129.53(14) . . . . ?
C13 Mn1 C11 C15 79.08(14) . . . . ?
C12 Mn1 C11 C15 116.03(17) . . . . ?
C14 Mn1 C11 C15 36.76(13) . . . . ?
C1 Mn1 C11 C12 -153.01(15) . . . . ?
C2 Mn1 C11 C12 20.7(2) . . . . ?
C3 Mn1 C11 C12 114.44(13) . . . . ?
C13 Mn1 C11 C12 -36.95(13) . . . . ?
C15 Mn1 C11 C12 -116.03(17) . . . . ?
C14 Mn1 C11 C12 -79.27(13) . . . . ?
C1 Mn1 C11 B1 82.3(2) . . . . ?
C2 Mn1 C11 B1 -104.0(2) . . . . ?
C3 Mn1 C11 B1 -10.30(19) . . . . ?
C13 Mn1 C11 B1 -161.7(2) . . . . ?
C15 Mn1 C11 B1 119.2(2) . . . . ?
C12 Mn1 C11 B1 -124.7(2) . . . . ?
C14 Mn1 C11 B1 156.0(2) . . . . ?
C15 C11 C12 C13 -1.2(2) . . . . ?
B1 C11 C12 C13 -169.85(19) . . . . ?
Mn1 C11 C12 C13 60.18(16) . . . . ?
C15 C11 C12 Mn1 -61.37(14) . . . . ?
B1 C11 C12 Mn1 130.0(2) . . . . ?
C1 Mn1 C12 C13 -53.1(3) . . . . ?
C2 Mn1 C12 C13 73.84(16) . . . . ?
C3 Mn1 C12 C13 170.12(14) . . . . ?
C15 Mn1 C12 C13 -80.63(15) . . . . ?
C14 Mn1 C12 C13 -37.38(14) . . . . ?
C11 Mn1 C12 C13 -119.27(19) . . . . ?
C1 Mn1 C12 C11 66.1(3) . . . . ?
C2 Mn1 C12 C11 -166.89(13) . . . . ?
C3 Mn1 C12 C11 -70.61(13) . . . . ?
C13 Mn1 C12 C11 119.27(19) . . . . ?
C15 Mn1 C12 C11 38.64(11) . . . . ?
C14 Mn1 C12 C11 81.89(13) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
Mn1 C12 C13 C14 61.67(17) . . . . ?
C11 C12 C13 Mn1 -60.52(15) . . . . ?
C1 Mn1 C13 C14 39.72(18) . . . . ?
C2 Mn1 C13 C14 130.86(14) . . . . ?
C3 Mn1 C13 C14 -133.98(16) . . . . ?
C15 Mn1 C13 C14 -37.96(13) . . . . ?
C12 Mn1 C13 C14 -117.92(19) . . . . ?
C11 Mn1 C13 C14 -80.88(14) . . . . ?
C1 Mn1 C13 C12 157.64(14) . . . . ?
C2 Mn1 C13 C12 -111.21(15) . . . . ?
C3 Mn1 C13 C12 -16.1(2) . . . . ?
C15 Mn1 C13 C12 79.97(14) . . . . ?
C14 Mn1 C13 C12 117.92(19) . . . . ?
C11 Mn1 C13 C12 37.04(12) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
Mn1 C13 C14 C15 60.84(16) . . . . ?
C12 C13 C14 Mn1 -61.48(16) . . . . ?
C1 Mn1 C14 C13 -148.24(15) . . . . ?
C2 Mn1 C14 C13 -56.45(16) . . . . ?
C3 Mn1 C14 C13 111.7(2) . . . . ?
C15 Mn1 C14 C13 117.70(18) . . . . ?
C12 Mn1 C14 C13 37.86(13) . . . . ?
C11 Mn1 C14 C13 81.01(13) . . . . ?
C1 Mn1 C14 C15 94.06(15) . . . . ?
C2 Mn1 C14 C15 -174.15(13) . . . . ?
C3 Mn1 C14 C15 -6.0(3) . . . . ?
C13 Mn1 C14 C15 -117.70(18) . . . . ?
C12 Mn1 C14 C15 -79.84(13) . . . . ?
C11 Mn1 C14 C15 -36.69(12) . . . . ?
C12 C11 C15 C14 0.8(2) . . . . ?
B1 C11 C15 C14 170.03(18) . . . . ?
Mn1 C11 C15 C14 -60.68(15) . . . . ?
C12 C11 C15 Mn1 61.48(14) . . . . ?
B1 C11 C15 Mn1 -129.29(18) . . . . ?
C13 C14 C15 C11 -0.1(3) . . . . ?
Mn1 C14 C15 C11 60.86(15) . . . . ?
C13 C14 C15 Mn1 -60.97(17) . . . . ?
C1 Mn1 C15 C11 151.59(14) . . . . ?
C2 Mn1 C15 C11 -107.8(2) . . . . ?
C3 Mn1 C15 C11 57.30(15) . . . . ?
C13 Mn1 C15 C11 -82.17(13) . . . . ?
C12 Mn1 C15 C11 -38.85(12) . . . . ?
C14 Mn1 C15 C11 -119.68(18) . . . . ?
C1 Mn1 C15 C14 -88.73(15) . . . . ?
C2 Mn1 C15 C14 11.9(3) . . . . ?
C3 Mn1 C15 C14 176.99(14) . . . . ?
C13 Mn1 C15 C14 37.51(13) . . . . ?
C12 Mn1 C15 C14 80.83(14) . . . . ?
C11 Mn1 C15 C14 119.68(18) . . . . ?
C15 C11 B1 N31 164.60(18) . . . . ?
C12 C11 B1 N31 -28.7(3) . . . . ?
Mn1 C11 B1 N31 70.1(2) . . . . ?
C15 C11 B1 N41 40.9(3) . . . . ?
C12 C11 B1 N41 -152.40(19) . . . . ?
Mn1 C11 B1 N41 -53.6(2) . . . . ?
C15 C11 B1 N21 -76.9(2) . . . . ?
C12 C11 B1 N21 89.8(2) . . . . ?
Mn1 C11 B1 N21 -171.37(13) . . . . ?
N31 B1 N21 C25 120.2(2) . . . . ?
N41 B1 N21 C25 -126.4(2) . . . . ?
C11 B1 N21 C25 -3.9(3) . . . . ?
N31 B1 N21 N22 -60.6(2) . . . . ?
N41 B1 N21 N22 52.9(2) . . . . ?
C11 B1 N21 N22 175.34(15) . . . . ?
C25 N21 N22 C23 0.1(2) . . . . ?
B1 N21 N22 C23 -179.27(16) . . . . ?
C25 N21 N22 Zn1 -174.45(14) . . . . ?
B1 N21 N22 Zn1 6.2(2) . . . . ?
N42 Zn1 N22 C23 140.1(2) . . . . ?
N42 Zn1 N22 C23 -39.9(2) 2_665 . . . ?
N22 Zn1 N22 C23 28(7) 2_665 . . . ?
N32 Zn1 N22 C23 -131.5(2) . . . . ?
N32 Zn1 N22 C23 48.5(2) 2_665 . . . ?
N42 Zn1 N22 N21 -47.13(14) . . . . ?
N42 Zn1 N22 N21 132.87(14) 2_665 . . . ?
N22 Zn1 N22 N21 -159(7) 2_665 . . . ?
N32 Zn1 N22 N21 41.20(14) . . . . ?
N32 Zn1 N22 N21 -138.80(14) 2_665 . . . ?
N21 N22 C23 C24 -0.2(2) . . . . ?
Zn1 N22 C23 C24 173.19(16) . . . . ?
N22 C23 C24 C25 0.2(3) . . . . ?
N22 N21 C25 C24 0.0(2) . . . . ?
B1 N21 C25 C24 179.28(19) . . . . ?
C23 C24 C25 N21 -0.1(2) . . . . ?
N41 B1 N31 C35 118.8(2) . . . . ?
N21 B1 N31 C35 -127.7(2) . . . . ?
C11 B1 N31 C35 -8.8(3) . . . . ?
N41 B1 N31 N32 -64.09(19) . . . . ?
N21 B1 N31 N32 49.5(2) . . . . ?
C11 B1 N31 N32 168.31(16) . . . . ?
C35 N31 N32 C33 1.8(2) . . . . ?
B1 N31 N32 C33 -176.00(16) . . . . ?
C35 N31 N32 Zn1 -171.02(13) . . . . ?
B1 N31 N32 Zn1 11.2(2) . . . . ?
N42 Zn1 N32 C33 -134.7(2) . . . . ?
N42 Zn1 N32 C33 45.3(2) 2_665 . . . ?
N22 Zn1 N32 C33 -42.6(2) 2_665 . . . ?
N22 Zn1 N32 C33 137.4(2) . . . . ?
N32 Zn1 N32 C33 -82(27) 2_665 . . . ?
N42 Zn1 N32 N31 36.08(15) . . . . ?
N42 Zn1 N32 N31 -143.92(15) 2_665 . . . ?
N22 Zn1 N32 N31 128.26(15) 2_665 . . . ?
N22 Zn1 N32 N31 -51.74(15) . . . . ?
N32 Zn1 N32 N31 89(27) 2_665 . . . ?
N31 N32 C33 C34 -1.4(2) . . . . ?
Zn1 N32 C33 C34 170.42(16) . . . . ?
N32 C33 C34 C35 0.5(3) . . . . ?
N32 N31 C35 C34 -1.6(2) . . . . ?
B1 N31 C35 C34 175.76(19) . . . . ?
C33 C34 C35 N31 0.7(2) . . . . ?
N31 B1 N41 C45 -122.2(2) . . . . ?
N21 B1 N41 C45 124.2(2) . . . . ?
C11 B1 N41 C45 6.1(3) . . . . ?
N31 B1 N41 N42 55.4(2) . . . . ?
N21 B1 N41 N42 -58.2(2) . . . . ?
C11 B1 N41 N42 -176.26(16) . . . . ?
C45 N41 N42 C43 0.0(2) . . . . ?
B1 N41 N42 C43 -178.12(17) . . . . ?
C45 N41 N42 Zn1 -177.72(14) . . . . ?
B1 N41 N42 Zn1 4.1(2) . . . . ?
N42 Zn1 N42 C43 109(12) 2_665 . . . ?
N22 Zn1 N42 C43 45.2(2) 2_665 . . . ?
N22 Zn1 N42 C43 -134.8(2) . . . . ?
N32 Zn1 N42 C43 138.5(2) . . . . ?
N32 Zn1 N42 C43 -41.5(2) 2_665 . . . ?
N42 Zn1 N42 N41 -74(12) 2_665 . . . ?
N22 Zn1 N42 N41 -137.60(15) 2_665 . . . ?
N22 Zn1 N42 N41 42.40(15) . . . . ?
N32 Zn1 N42 N41 -44.34(15) . . . . ?
N32 Zn1 N42 N41 135.67(15) 2_665 . . . ?
N41 N42 C43 C44 -0.4(2) . . . . ?
Zn1 N42 C43 C44 177.06(15) . . . . ?
N42 C43 C44 C45 0.6(3) . . . . ?
N42 N41 C45 C44 0.4(2) . . . . ?
B1 N41 C45 C44 178.1(2) . . . . ?
C43 C44 C45 N41 -0.6(2) . . . . ?
