#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:11:15 +0100 (vie 25 de mar de 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012617.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_7012617
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            'C20 H13 B Mn2 N6 O6'
_chemical_formula_weight         554.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 105.298(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3830(9)
_cell_length_b                   22.907(2)
_cell_length_c                   10.5301(9)
_cell_measurement_reflns_used    30848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.3
_cell_volume                     2183.1(3)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22577
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.7940
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7920
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0415
_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)+(0.0362P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                6496
_reflns_number_total             7920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212356h.txt
_cod_data_source_block           wa96
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21'
_cod_database_code               7012617
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Mn1 Mn 0.04855(9) 0.57435(3) 0.08702(7) 0.01981(17) Uani 1 1 d . . .
C1 C 0.0177(7) 0.6144(2) -0.0644(6) 0.0285(13) Uani 1 1 d . . .
O1 O -0.0025(6) 0.64083(17) -0.1621(4) 0.0446(12) Uani 1 1 d . . .
C2 C -0.1408(6) 0.5845(2) 0.0901(5) 0.0258(12) Uani 1 1 d . . .
O2 O -0.2620(5) 0.58943(17) 0.0939(5) 0.0380(10) Uani 1 1 d . . .
C3 C 0.1032(6) 0.6402(2) 0.1781(6) 0.0254(12) Uani 1 1 d . . .
O3 O 0.1359(5) 0.68370(16) 0.2333(4) 0.0400(11) Uani 1 1 d . . .
C11 C 0.2124(6) 0.5217(2) 0.2234(5) 0.0221(11) Uani 1 1 d . . .
C12 C 0.0714(6) 0.4934(2) 0.1957(5) 0.0231(11) Uani 1 1 d . . .
H12 H 0.0188 0.4838 0.2586 0.028 Uiso 1 1 calc R . .
C13 C 0.0230(6) 0.4817(2) 0.0564(5) 0.0245(12) Uani 1 1 d . . .
H13 H -0.0676 0.4637 0.0117 0.029 Uiso 1 1 calc R . .
C14 C 0.1326(6) 0.5015(2) -0.0022(5) 0.0245(12) Uani 1 1 d . . .
H14 H 0.1294 0.4991 -0.0929 0.029 Uiso 1 1 calc R . .
C15 C 0.2504(6) 0.5261(2) 0.1001(5) 0.0204(11) Uani 1 1 d . . .
H15 H 0.3389 0.5425 0.0881 0.024 Uiso 1 1 calc R . .
B1 B 0.3191(6) 0.5321(2) 0.3678(6) 0.0180(11) Uani 1 1 d . . .
N31 N 0.2403(5) 0.55223(16) 0.4734(4) 0.0185(9) Uani 1 1 d . . .
N32 N 0.3243(5) 0.55762(16) 0.6018(4) 0.0210(10) Uani 1 1 d . . .
C35 C 0.1010(6) 0.5696(2) 0.4660(5) 0.0225(11) Uani 1 1 d . . .
H35 H 0.0221 0.5704 0.3880 0.027 Uiso 1 1 calc R . .
C34 C 0.0910(6) 0.5858(2) 0.5892(5) 0.0226(11) Uani 1 1 d . . .
H34 H 0.0064 0.5995 0.6135 0.027 Uiso 1 1 calc R . .
C33 C 0.2336(6) 0.5776(2) 0.6704(5) 0.0233(11) Uani 1 1 d . . .
H33 H 0.2621 0.5852 0.7623 0.028 Uiso 1 1 calc R . .
N41 N 0.4449(4) 0.57734(17) 0.3745(4) 0.0184(9) Uani 1 1 d . . .
N42 N 0.5522(5) 0.58283(18) 0.4905(4) 0.0197(9) Uani 1 1 d . . .
C45 C 0.4719(6) 0.6166(2) 0.2867(5) 0.0201(11) Uani 1 1 d . . .
H45 H 0.4123 0.6222 0.1995 0.024 Uiso 1 1 calc R . .
C44 C 0.5986(6) 0.6467(2) 0.3439(5) 0.0216(11) Uani 1 1 d . . .
H44 H 0.6440 0.6765 0.3054 0.026 Uiso 1 1 calc R . .
C43 C 0.6467(6) 0.6240(2) 0.4715(5) 0.0204(11) Uani 1 1 d . . .
H43 H 0.7335 0.6360 0.5355 0.025 Uiso 1 1 calc R . .
N21 N 0.3956(5) 0.47309(16) 0.4141(4) 0.0179(9) Uani 1 1 d . . .
N22 N 0.4899(5) 0.46742(17) 0.5375(4) 0.0194(9) Uani 1 1 d . . .
C25 C 0.3884(6) 0.42098(19) 0.3503(5) 0.0207(11) Uani 1 1 d . . .
H25 H 0.3319 0.4133 0.2628 0.025 Uiso 1 1 calc R . .
C24 C 0.4763(6) 0.3814(2) 0.4334(5) 0.0218(11) Uani 1 1 d . . .
H24 H 0.4915 0.3416 0.4157 0.026 Uiso 1 1 calc R . .
C23 C 0.5382(6) 0.41185(18) 0.5488(5) 0.0212(11) Uani 1 1 d . . .
H23 H 0.6050 0.3958 0.6247 0.025 Uiso 1 1 calc R . .
Mn2 Mn 0.54472(8) 0.53800(3) 0.65795(7) 0.01846(17) Uani 1 1 d . . .
C5 C 0.7385(6) 0.5170(2) 0.7009(5) 0.0211(12) Uani 1 1 d . . .
O5 O 0.8594(4) 0.50300(15) 0.7291(4) 0.0252(8) Uani 1 1 d . . .
C6 C 0.5207(6) 0.5010(2) 0.8006(5) 0.0217(11) Uani 1 1 d . . .
O6 O 0.4988(4) 0.47905(15) 0.8941(4) 0.0303(9) Uani 1 1 d . . .
C7 C 0.5955(6) 0.6033(2) 0.7562(5) 0.0264(12) Uani 1 1 d . . .
O7 O 0.6350(5) 0.64416(15) 0.8209(4) 0.0356(10) Uani 1 1 d . . .
Mn1A Mn 0.83298(9) 0.80592(3) 0.30425(8) 0.01984(18) Uani 1 1 d . . .
C1A C 0.8091(7) 0.7632(2) 0.1586(6) 0.0286(13) Uani 1 1 d . . .
O1A O 0.7933(5) 0.73480(17) 0.0642(4) 0.0388(11) Uani 1 1 d . . .
C2A C 0.6382(7) 0.7984(2) 0.2958(5) 0.0252(12) Uani 1 1 d . . .
O2A O 0.5162(4) 0.79629(15) 0.2897(4) 0.0307(9) Uani 1 1 d . . .
C3A C 0.8850(6) 0.7423(2) 0.4022(6) 0.0282(13) Uani 1 1 d . . .
O3A O 0.9216(4) 0.70080(15) 0.4684(4) 0.0337(10) Uani 1 1 d . . .
C11A C 0.9975(6) 0.8562(2) 0.4449(5) 0.0200(11) Uani 1 1 d . . .
C12A C 0.8577(6) 0.8861(2) 0.4148(5) 0.0200(11) Uani 1 1 d . . .
H12A H 0.8032 0.8957 0.4761 0.024 Uiso 1 1 calc R . .
C13A C 0.8143(6) 0.8989(2) 0.2754(5) 0.0244(12) Uani 1 1 d . . .
H13A H 0.7264 0.9183 0.2291 0.029 Uiso 1 1 calc R . .
C14A C 0.9261(6) 0.8775(2) 0.2205(5) 0.0258(12) Uani 1 1 d . . .
H14A H 0.9262 0.8800 0.1304 0.031 Uiso 1 1 calc R . .
C15A C 1.0387(6) 0.8516(2) 0.3227(5) 0.0202(11) Uani 1 1 d . . .
H15A H 1.1266 0.8341 0.3121 0.024 Uiso 1 1 calc R . .
B1A B 1.0954(6) 0.8422(2) 0.5895(6) 0.0180(12) Uani 1 1 d . . .
N31A N 1.0075(4) 0.82105(17) 0.6884(4) 0.0202(9) Uani 1 1 d . . .
N32A N 1.0838(5) 0.81276(17) 0.8189(4) 0.0214(9) Uani 1 1 d . . .
C35A C 0.8672(6) 0.8055(2) 0.6738(5) 0.0238(11) Uani 1 1 d . . .
H35A H 0.7916 0.8071 0.5935 0.029 Uiso 1 1 calc R . .
C34A C 0.8484(6) 0.7870(2) 0.7925(5) 0.0268(12) Uani 1 1 d . . .
H34A H 0.7602 0.7732 0.8107 0.032 Uiso 1 1 calc R . .
C33A C 0.9874(6) 0.7928(2) 0.8799(6) 0.0247(12) Uani 1 1 d . . .
H33A H 1.0101 0.7836 0.9710 0.030 Uiso 1 1 calc R . .
N41A N 1.2200(5) 0.79567(16) 0.5980(4) 0.0193(9) Uani 1 1 d . . .
N42A N 1.3195(5) 0.78756(17) 0.7182(4) 0.0204(9) Uani 1 1 d . . .
C45A C 1.2499(6) 0.7573(2) 0.5104(5) 0.0211(11) Uani 1 1 d . . .
H45A H 1.1963 0.7538 0.4206 0.025 Uiso 1 1 calc R . .
C44A C 1.3705(6) 0.7240(2) 0.5725(5) 0.0254(12) Uani 1 1 d . . .
H44A H 1.4165 0.6939 0.5356 0.030 Uiso 1 1 calc R . .
C43A C 1.4098(6) 0.7444(2) 0.7014(5) 0.0234(11) Uani 1 1 d . . .
H43A H 1.4901 0.7298 0.7689 0.028 Uiso 1 1 calc R . .
N21A N 1.1737(5) 0.90016(16) 0.6465(4) 0.0181(9) Uani 1 1 d . . .
N22A N 1.2632(5) 0.90245(17) 0.7724(4) 0.0190(9) Uani 1 1 d . . .
C25A C 1.1726(6) 0.95247(19) 0.5873(5) 0.0198(11) Uani 1 1 d . . .
H25A H 1.1196 0.9618 0.4997 0.024 Uiso 1 1 calc R . .
C24A C 1.2627(6) 0.9903(2) 0.6770(5) 0.0212(11) Uani 1 1 d . . .
H24A H 1.2827 1.0302 0.6638 0.025 Uiso 1 1 calc R . .
C23A C 1.3171(6) 0.95713(19) 0.7900(5) 0.0199(10) Uani 1 1 d . . .
H23A H 1.3831 0.9711 0.8687 0.024 Uiso 1 1 calc R . .
Mn2A Mn 1.30537(9) 0.82920(3) 0.88621(7) 0.01898(17) Uani 1 1 d . . .
C5A C 1.4996(7) 0.8475(2) 0.9344(5) 0.0252(12) Uani 1 1 d . . .
O5A O 1.6230(4) 0.86103(16) 0.9632(4) 0.0310(9) Uani 1 1 d . . .
C6A C 1.2799(6) 0.8646(2) 1.0315(5) 0.0226(11) Uani 1 1 d . . .
O6A O 1.2596(4) 0.88585(15) 1.1249(4) 0.0294(8) Uani 1 1 d . . .
C7A C 1.3402(6) 0.7612(2) 0.9753(6) 0.0259(12) Uani 1 1 d . . .
O7A O 1.3614(5) 0.71670(16) 1.0318(4) 0.0372(10) 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'
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'
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
C3 Mn1 C1 90.1(2) . . ?
C3 Mn1 C2 91.5(2) . . ?
C1 Mn1 C2 91.2(3) . . ?
C3 Mn1 C13 156.6(2) . . ?
C1 Mn1 C13 112.7(2) . . ?
C2 Mn1 C13 93.4(2) . . ?
C3 Mn1 C12 117.7(2) . . ?
C1 Mn1 C12 151.6(2) . . ?
C2 Mn1 C12 93.6(2) . . ?
C13 Mn1 C12 39.1(2) . . ?
C3 Mn1 C14 142.9(2) . . ?
C1 Mn1 C14 90.0(2) . . ?
C2 Mn1 C14 125.6(2) . . ?
C13 Mn1 C14 38.1(2) . . ?
C12 Mn1 C14 64.6(2) . . ?
C3 Mn1 C15 105.9(2) . . ?
C1 Mn1 C15 104.5(2) . . ?
C2 Mn1 C15 156.2(2) . . ?
C13 Mn1 C15 64.3(2) . . ?
C12 Mn1 C15 64.2(2) . . ?
C14 Mn1 C15 38.81(19) . . ?
C3 Mn1 C11 93.5(2) . . ?
C1 Mn1 C11 142.3(2) . . ?
C2 Mn1 C11 126.1(2) . . ?
C13 Mn1 C11 65.34(19) . . ?
C12 Mn1 C11 38.6(2) . . ?
C14 Mn1 C11 65.4(2) . . ?
C15 Mn1 C11 38.7(2) . . ?
O1 C1 Mn1 179.5(5) . . ?
O2 C2 Mn1 178.0(5) . . ?
O3 C3 Mn1 177.7(5) . . ?
C12 C11 C15 106.4(4) . . ?
C12 C11 B1 124.9(5) . . ?
C15 C11 B1 127.2(5) . . ?
C12 C11 Mn1 70.3(3) . . ?
C15 C11 Mn1 70.4(3) . . ?
B1 C11 Mn1 134.6(3) . . ?
C11 C12 C13 108.5(5) . . ?
C11 C12 Mn1 71.1(3) . . ?
C13 C12 Mn1 70.1(3) . . ?
C11 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
Mn1 C12 H12 124.7 . . ?
C14 C13 C12 108.4(5) . . ?
C14 C13 Mn1 71.4(3) . . ?
C12 C13 Mn1 70.8(3) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Mn1 C13 H13 123.6 . . ?
C13 C14 C15 107.7(5) . . ?
C13 C14 Mn1 70.5(3) . . ?
C15 C14 Mn1 70.7(3) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Mn1 C14 H14 124.3 . . ?
C14 C15 C11 108.9(5) . . ?
C14 C15 Mn1 70.5(3) . . ?
C11 C15 Mn1 70.8(3) . . ?
C14 C15 H15 125.5 . . ?
C11 C15 H15 125.5 . . ?
Mn1 C15 H15 124.7 . . ?
N21 B1 N31 107.5(4) . . ?
N21 B1 N41 106.5(4) . . ?
N31 B1 N41 105.5(4) . . ?
N21 B1 C11 107.0(4) . . ?
N31 B1 C11 115.2(4) . . ?
N41 B1 C11 114.7(4) . . ?
C35 N31 N32 108.9(4) . . ?
C35 N31 B1 132.9(4) . . ?
N32 N31 B1 118.0(4) . . ?
C33 N32 N31 106.3(4) . . ?
C33 N32 Mn2 131.3(3) . . ?
N31 N32 Mn2 122.4(3) . . ?
N31 C35 C34 109.4(4) . . ?
N31 C35 H35 125.3 . . ?
C34 C35 H35 125.3 . . ?
C35 C34 C33 104.4(4) . . ?
C35 C34 H34 127.8 . . ?
C33 C34 H34 127.8 . . ?
N32 C33 C34 111.1(4) . . ?
N32 C33 H33 124.5 . . ?
C34 C33 H33 124.5 . . ?
C45 N41 N42 108.7(4) . . ?
C45 N41 B1 133.1(4) . . ?
N42 N41 B1 118.2(4) . . ?
C43 N42 N41 106.9(4) . . ?
C43 N42 Mn2 130.5(3) . . ?
N41 N42 Mn2 122.4(3) . . ?
N41 C45 C44 109.3(5) . . ?
N41 C45 H45 125.4 . . ?
C44 C45 H45 125.4 . . ?
C45 C44 C43 105.0(4) . . ?
C45 C44 H44 127.5 . . ?
C43 C44 H44 127.5 . . ?
N42 C43 C44 110.1(4) . . ?
N42 C43 H43 124.9 . . ?
C44 C43 H43 124.9 . . ?
C25 N21 N22 108.7(4) . . ?
C25 N21 B1 130.6(4) . . ?
N22 N21 B1 120.7(4) . . ?
C23 N22 N21 106.9(4) . . ?
C23 N22 Mn2 132.3(3) . . ?
N21 N22 Mn2 120.6(3) . . ?
N21 C25 C24 108.7(4) . . ?
N21 C25 H25 125.7 . . ?
C24 C25 H25 125.7 . . ?
C25 C24 C23 105.6(4) . . ?
C25 C24 H24 127.2 . . ?
C23 C24 H24 127.2 . . ?
N22 C23 C24 110.1(4) . . ?
N22 C23 H23 124.9 . . ?
C24 C23 H23 124.9 . . ?
C6 Mn2 C7 89.1(2) . . ?
C6 Mn2 C5 90.3(2) . . ?
C7 Mn2 C5 88.9(2) . . ?
C6 Mn2 N22 94.60(19) . . ?
C7 Mn2 N22 176.4(2) . . ?
C5 Mn2 N22 90.96(19) . . ?
C6 Mn2 N32 90.3(2) . . ?
C7 Mn2 N32 94.4(2) . . ?
C5 Mn2 N32 176.60(19) . . ?
N22 Mn2 N32 85.66(16) . . ?
C6 Mn2 N42 174.7(2) . . ?
C7 Mn2 N42 90.8(2) . . ?
C5 Mn2 N42 95.0(2) . . ?
N22 Mn2 N42 85.57(16) . . ?
N32 Mn2 N42 84.45(17) . . ?
O5 C5 Mn2 178.8(5) . . ?
O6 C6 Mn2 176.2(4) . . ?
O7 C7 Mn2 176.7(5) . . ?
C3A Mn1A C1A 90.1(2) . . ?
C3A Mn1A C2A 94.0(3) . . ?
C1A Mn1A C2A 90.5(3) . . ?
C3A Mn1A C12A 114.3(2) . . ?
C1A Mn1A C12A 154.7(2) . . ?
C2A Mn1A C12A 94.1(2) . . ?
C3A Mn1A C13A 153.2(2) . . ?
C1A Mn1A C13A 115.8(2) . . ?
C2A Mn1A C13A 92.5(2) . . ?
C12A Mn1A C13A 39.24(19) . . ?
C3A Mn1A C14A 141.5(2) . . ?
C1A Mn1A C14A 92.2(2) . . ?
C2A Mn1A C14A 124.4(2) . . ?
C12A Mn1A C14A 64.8(2) . . ?
C13A Mn1A C14A 38.3(2) . . ?
C3A Mn1A C15A 104.0(2) . . ?
C1A Mn1A C15A 104.5(2) . . ?
C2A Mn1A C15A 156.3(2) . . ?
C12A Mn1A C15A 64.7(2) . . ?
C13A Mn1A C15A 64.6(2) . . ?
C14A Mn1A C15A 38.56(19) . . ?
C3A Mn1A C11A 90.1(2) . . ?
C1A Mn1A C11A 141.7(3) . . ?
C2A Mn1A C11A 127.6(2) . . ?
C12A Mn1A C11A 38.88(19) . . ?
C13A Mn1A C11A 65.61(19) . . ?
C14A Mn1A C11A 65.3(2) . . ?
C15A Mn1A C11A 39.0(2) . . ?
O1A C1A Mn1A 179.3(5) . . ?
O2A C2A Mn1A 176.9(4) . . ?
O3A C3A Mn1A 178.8(5) . . ?
C12A C11A C15A 106.4(4) . . ?
C12A C11A B1A 124.8(5) . . ?
C15A C11A B1A 128.1(5) . . ?
C12A C11A Mn1A 70.0(3) . . ?
C15A C11A Mn1A 70.2(3) . . ?
B1A C11A Mn1A 132.4(3) . . ?
C11A C12A C13A 108.5(5) . . ?
C11A C12A Mn1A 71.1(3) . . ?
C13A C12A Mn1A 70.4(3) . . ?
C11A C12A H12A 125.7 . . ?
C13A C12A H12A 125.7 . . ?
Mn1A C12A H12A 124.4 . . ?
C14A C13A C12A 107.7(5) . . ?
C14A C13A Mn1A 70.9(3) . . ?
C12A C13A Mn1A 70.4(3) . . ?
C14A C13A H13A 126.2 . . ?
C12A C13A H13A 126.2 . . ?
Mn1A C13A H13A 124.2 . . ?
C13A C14A C15A 108.6(5) . . ?
C13A C14A Mn1A 70.8(3) . . ?
C15A C14A Mn1A 70.9(3) . . ?
C13A C14A H14A 125.7 . . ?
C15A C14A H14A 125.7 . . ?
Mn1A C14A H14A 124.2 . . ?
C14A C15A C11A 108.9(5) . . ?
C14A C15A Mn1A 70.5(3) . . ?
C11A C15A Mn1A 70.8(3) . . ?
C14A C15A H15A 125.6 . . ?
C11A C15A H15A 125.6 . . ?
Mn1A C15A H15A 124.7 . . ?
N21A B1A N31A 106.6(4) . . ?
N21A B1A N41A 106.8(4) . . ?
N31A B1A N41A 105.5(4) . . ?
N21A B1A C11A 107.0(4) . . ?
N31A B1A C11A 115.3(4) . . ?
N41A B1A C11A 115.2(4) . . ?
C35A N31A N32A 108.3(4) . . ?
C35A N31A B1A 133.1(4) . . ?
N32A N31A B1A 118.5(4) . . ?
C33A N32A N31A 106.8(4) . . ?
C33A N32A Mn2A 131.2(4) . . ?
N31A N32A Mn2A 122.0(3) . . ?
N31A C35A C34A 109.7(5) . . ?
N31A C35A H35A 125.1 . . ?
C34A C35A H35A 125.1 . . ?
C35A C34A C33A 104.4(5) . . ?
C35A C34A H34A 127.8 . . ?
C33A C34A H34A 127.8 . . ?
N32A C33A C34A 110.8(5) . . ?
N32A C33A H33A 124.6 . . ?
C34A C33A H33A 124.6 . . ?
C45A N41A N42A 109.1(4) . . ?
C45A N41A B1A 133.4(4) . . ?
N42A N41A B1A 117.4(4) . . ?
C43A N42A N41A 106.1(4) . . ?
C43A N42A Mn2A 130.1(3) . . ?
N41A N42A Mn2A 123.4(3) . . ?
N41A C45A C44A 109.1(4) . . ?
N41A C45A H45A 125.4 . . ?
C44A C45A H45A 125.4 . . ?
C45A C44A C43A 104.5(4) . . ?
C45A C44A H44A 127.7 . . ?
C43A C44A H44A 127.7 . . ?
N42A C43A C44A 111.2(4) . . ?
N42A C43A H43A 124.4 . . ?
C44A C43A H43A 124.4 . . ?
C25A N21A N22A 109.9(4) . . ?
C25A N21A B1A 129.3(4) . . ?
N22A N21A B1A 120.8(4) . . ?
C23A N22A N21A 106.3(4) . . ?
C23A N22A Mn2A 132.6(3) . . ?
N21A N22A Mn2A 120.8(3) . . ?
N21A C25A C24A 108.1(4) . . ?
N21A C25A H25A 125.9 . . ?
C24A C25A H25A 125.9 . . ?
C25A C24A C23A 105.0(4) . . ?
C25A C24A H24A 127.5 . . ?
C23A C24A H24A 127.5 . . ?
N22A C23A C24A 110.6(4) . . ?
N22A C23A H23A 124.7 . . ?
C24A C23A H23A 124.7 . . ?
C6A Mn2A C7A 89.6(2) . . ?
C6A Mn2A C5A 90.4(2) . . ?
C7A Mn2A C5A 91.3(2) . . ?
C6A Mn2A N22A 94.63(19) . . ?
C7A Mn2A N22A 175.6(2) . . ?
C5A Mn2A N22A 90.0(2) . . ?
C6A Mn2A N42A 176.1(2) . . ?
C7A Mn2A N42A 90.2(2) . . ?
C5A Mn2A N42A 93.5(2) . . ?
N22A Mn2A N42A 85.53(16) . . ?
C6A Mn2A N32A 91.5(2) . . ?
C7A Mn2A N32A 92.8(2) . . ?
C5A Mn2A N32A 175.4(2) . . ?
N22A Mn2A N32A 85.75(16) . . ?
N42A Mn2A N32A 84.63(17) . . ?
O5A C5A Mn2A 177.7(5) . . ?
O6A C6A Mn2A 177.6(5) . . ?
O7A C7A Mn2A 179.1(5) . . ?
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
Mn1 C3 1.788(6) . ?
Mn1 C1 1.796(6) . ?
Mn1 C2 1.801(6) . ?
Mn1 C13 2.151(5) . ?
Mn1 C12 2.161(5) . ?
Mn1 C14 2.163(5) . ?
Mn1 C15 2.166(5) . ?
Mn1 C11 2.172(5) . ?
C1 O1 1.165(7) . ?
C2 O2 1.153(7) . ?
C3 O3 1.155(6) . ?
C11 C12 1.433(7) . ?
C11 C15 1.438(8) . ?
C11 B1 1.602(7) . ?
C12 C13 1.442(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.438(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
B1 N21 1.548(6) . ?
B1 N31 1.559(7) . ?
B1 N41 1.559(7) . ?
N31 C35 1.348(7) . ?
N31 N32 1.379(5) . ?
N32 C33 1.334(7) . ?
N32 Mn2 2.046(4) . ?
C35 C34 1.376(7) . ?
C35 H35 0.9500 . ?
C34 C33 1.397(7) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
N41 C45 1.360(6) . ?
N41 N42 1.368(6) . ?
N42 C43 1.346(6) . ?
N42 Mn2 2.058(4) . ?
C45 C44 1.369(7) . ?
C45 H45 0.9500 . ?
C44 C43 1.400(7) . ?
C44 H44 0.9500 . ?
C43 H43 0.9500 . ?
N21 C25 1.363(6) . ?
N21 N22 1.372(6) . ?
N22 C23 1.346(6) . ?
N22 Mn2 2.035(4) . ?
C25 C24 1.373(7) . ?
C25 H25 0.9500 . ?
C24 C23 1.388(7) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
Mn2 C6 1.790(6) . ?
Mn2 C7 1.809(5) . ?
Mn2 C5 1.819(6) . ?
C5 O5 1.140(6) . ?
C6 O6 1.171(6) . ?
C7 O7 1.159(6) . ?
Mn1A C3A 1.778(5) . ?
Mn1A C1A 1.784(6) . ?
Mn1A C2A 1.814(6) . ?
Mn1A C12A 2.153(5) . ?
Mn1A C13A 2.153(5) . ?
Mn1A C14A 2.153(5) . ?
Mn1A C15A 2.159(5) . ?
Mn1A C11A 2.167(5) . ?
C1A O1A 1.164(7) . ?
C2A O2A 1.131(7) . ?
C3A O3A 1.175(6) . ?
C11A C12A 1.438(7) . ?
C11A C15A 1.442(7) . ?
C11A B1A 1.590(8) . ?
C12A C13A 1.446(7) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.413(8) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.424(7) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
B1A N21A 1.558(6) . ?
B1A N31A 1.566(7) . ?
B1A N41A 1.567(7) . ?
N31A C35A 1.333(7) . ?
N31A N32A 1.385(6) . ?
N32A C33A 1.321(7) . ?
N32A Mn2A 2.046(4) . ?
C35A C34A 1.376(7) . ?
C35A H35A 0.9500 . ?
C34A C33A 1.390(8) . ?
C34A H34A 0.9500 . ?
C33A H33A 0.9500 . ?
N41A C45A 1.357(6) . ?
N41A N42A 1.373(6) . ?
N42A C43A 1.344(6) . ?
N42A Mn2A 2.044(4) . ?
C45A C44A 1.377(7) . ?
C45A H45A 0.9500 . ?
C44A C43A 1.390(7) . ?
C44A H44A 0.9500 . ?
C43A H43A 0.9500 . ?
N21A C25A 1.349(6) . ?
N21A N22A 1.370(5) . ?
N22A C23A 1.345(6) . ?
N22A Mn2A 2.039(4) . ?
C25A C24A 1.392(7) . ?
C25A H25A 0.9500 . ?
C24A C23A 1.391(7) . ?
C24A H24A 0.9500 . ?
C23A H23A 0.9500 . ?
Mn2A C6A 1.802(6) . ?
Mn2A C7A 1.802(5) . ?
Mn2A C5A 1.807(6) . ?
C5A O5A 1.159(7) . ?
C6A O6A 1.157(7) . ?
C7A O7A 1.172(7) . ?
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
C3 Mn1 C1 O1 -23(68) . . . . ?
C2 Mn1 C1 O1 68(68) . . . . ?
C13 Mn1 C1 O1 163(100) . . . . ?
C12 Mn1 C1 O1 168(100) . . . . ?
C14 Mn1 C1 O1 -166(100) . . . . ?
C15 Mn1 C1 O1 -130(68) . . . . ?
C11 Mn1 C1 O1 -119(67) . . . . ?
C3 Mn1 C2 O2 -122(15) . . . . ?
C1 Mn1 C2 O2 148(15) . . . . ?
C13 Mn1 C2 O2 35(15) . . . . ?
C12 Mn1 C2 O2 -4(15) . . . . ?
C14 Mn1 C2 O2 57(15) . . . . ?
C15 Mn1 C2 O2 16(16) . . . . ?
C11 Mn1 C2 O2 -27(16) . . . . ?
C1 Mn1 C3 O3 23(14) . . . . ?
C2 Mn1 C3 O3 -68(14) . . . . ?
C13 Mn1 C3 O3 -170(13) . . . . ?
C12 Mn1 C3 O3 -163(14) . . . . ?
C14 Mn1 C3 O3 113(13) . . . . ?
C15 Mn1 C3 O3 128(14) . . . . ?
C11 Mn1 C3 O3 165(14) . . . . ?
C3 Mn1 C11 C12 132.2(3) . . . . ?
C1 Mn1 C11 C12 -133.2(4) . . . . ?
C2 Mn1 C11 C12 37.8(4) . . . . ?
C13 Mn1 C11 C12 -37.4(3) . . . . ?
C14 Mn1 C11 C12 -79.5(3) . . . . ?
C15 Mn1 C11 C12 -116.5(4) . . . . ?
C3 Mn1 C11 C15 -111.3(3) . . . . ?
C1 Mn1 C11 C15 -16.7(5) . . . . ?
C2 Mn1 C11 C15 154.3(3) . . . . ?
C13 Mn1 C11 C15 79.1(3) . . . . ?
C12 Mn1 C11 C15 116.5(4) . . . . ?
C14 Mn1 C11 C15 37.0(3) . . . . ?
C3 Mn1 C11 B1 12.1(5) . . . . ?
C1 Mn1 C11 B1 106.8(6) . . . . ?
C2 Mn1 C11 B1 -82.3(6) . . . . ?
C13 Mn1 C11 B1 -157.5(6) . . . . ?
C12 Mn1 C11 B1 -120.1(7) . . . . ?
C14 Mn1 C11 B1 160.5(6) . . . . ?
C15 Mn1 C11 B1 123.4(6) . . . . ?
C15 C11 C12 C13 -1.1(5) . . . . ?
B1 C11 C12 C13 -168.4(4) . . . . ?
Mn1 C11 C12 C13 60.4(3) . . . . ?
C15 C11 C12 Mn1 -61.5(3) . . . . ?
B1 C11 C12 Mn1 131.2(4) . . . . ?
C3 Mn1 C12 C11 -56.7(4) . . . . ?
C1 Mn1 C12 C11 110.6(5) . . . . ?
C2 Mn1 C12 C11 -150.3(3) . . . . ?
C13 Mn1 C12 C11 118.8(5) . . . . ?
C14 Mn1 C12 C11 81.7(3) . . . . ?
C15 Mn1 C12 C11 38.4(3) . . . . ?
C3 Mn1 C12 C13 -175.5(3) . . . . ?
C1 Mn1 C12 C13 -8.2(7) . . . . ?
C2 Mn1 C12 C13 91.0(4) . . . . ?
C14 Mn1 C12 C13 -37.1(3) . . . . ?
C15 Mn1 C12 C13 -80.3(3) . . . . ?
C11 Mn1 C12 C13 -118.8(5) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
Mn1 C12 C13 C14 61.9(3) . . . . ?
C11 C12 C13 Mn1 -61.0(3) . . . . ?
C3 Mn1 C13 C14 -107.8(6) . . . . ?
C1 Mn1 C13 C14 57.8(4) . . . . ?
C2 Mn1 C13 C14 150.5(3) . . . . ?
C12 Mn1 C13 C14 -118.0(5) . . . . ?
C15 Mn1 C13 C14 -38.0(3) . . . . ?
C11 Mn1 C13 C14 -80.9(3) . . . . ?
C3 Mn1 C13 C12 10.1(8) . . . . ?
C1 Mn1 C13 C12 175.8(4) . . . . ?
C2 Mn1 C13 C12 -91.5(4) . . . . ?
C14 Mn1 C13 C12 118.0(5) . . . . ?
C15 Mn1 C13 C12 80.0(3) . . . . ?
C11 Mn1 C13 C12 37.0(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
Mn1 C13 C14 C15 61.2(3) . . . . ?
C12 C13 C14 Mn1 -61.5(3) . . . . ?
C3 Mn1 C14 C13 141.1(4) . . . . ?
C1 Mn1 C14 C13 -128.7(4) . . . . ?
C2 Mn1 C14 C13 -37.1(4) . . . . ?
C12 Mn1 C14 C13 38.1(3) . . . . ?
C15 Mn1 C14 C13 117.8(5) . . . . ?
C11 Mn1 C14 C13 80.9(3) . . . . ?
C3 Mn1 C14 C15 23.3(5) . . . . ?
C1 Mn1 C14 C15 113.5(3) . . . . ?
C2 Mn1 C14 C15 -154.9(3) . . . . ?
C13 Mn1 C14 C15 -117.8(5) . . . . ?
C12 Mn1 C14 C15 -79.7(3) . . . . ?
C11 Mn1 C14 C15 -36.9(3) . . . . ?
C13 C14 C15 C11 -0.4(6) . . . . ?
Mn1 C14 C15 C11 60.7(3) . . . . ?
C13 C14 C15 Mn1 -61.1(3) . . . . ?
C12 C11 C15 C14 1.0(5) . . . . ?
B1 C11 C15 C14 167.9(4) . . . . ?
Mn1 C11 C15 C14 -60.5(3) . . . . ?
C12 C11 C15 Mn1 61.4(3) . . . . ?
B1 C11 C15 Mn1 -131.7(5) . . . . ?
C3 Mn1 C15 C14 -165.6(3) . . . . ?
C1 Mn1 C15 C14 -71.3(4) . . . . ?
C2 Mn1 C15 C14 58.7(6) . . . . ?
C13 Mn1 C15 C14 37.2(3) . . . . ?
C12 Mn1 C15 C14 80.8(3) . . . . ?
C11 Mn1 C15 C14 119.2(4) . . . . ?
C3 Mn1 C15 C11 75.2(3) . . . . ?
C1 Mn1 C15 C11 169.6(3) . . . . ?
C2 Mn1 C15 C11 -60.4(6) . . . . ?
C13 Mn1 C15 C11 -81.9(3) . . . . ?
C12 Mn1 C15 C11 -38.3(3) . . . . ?
C14 Mn1 C15 C11 -119.2(4) . . . . ?
C12 C11 B1 N21 77.3(6) . . . . ?
C15 C11 B1 N21 -87.3(6) . . . . ?
Mn1 C11 B1 N21 173.6(4) . . . . ?
C12 C11 B1 N31 -42.1(6) . . . . ?
C15 C11 B1 N31 153.3(4) . . . . ?
Mn1 C11 B1 N31 54.2(6) . . . . ?
C12 C11 B1 N41 -164.9(4) . . . . ?
C15 C11 B1 N41 30.5(7) . . . . ?
Mn1 C11 B1 N41 -68.6(6) . . . . ?
N21 B1 N31 C35 -128.2(5) . . . . ?
N41 B1 N31 C35 118.5(5) . . . . ?
C11 B1 N31 C35 -9.1(7) . . . . ?
N21 B1 N31 N32 56.0(5) . . . . ?
N41 B1 N31 N32 -57.3(5) . . . . ?
C11 B1 N31 N32 175.1(4) . . . . ?
C35 N31 N32 C33 0.7(5) . . . . ?
B1 N31 N32 C33 177.4(4) . . . . ?
C35 N31 N32 Mn2 -178.5(3) . . . . ?
B1 N31 N32 Mn2 -1.8(5) . . . . ?
N32 N31 C35 C34 -0.7(5) . . . . ?
B1 N31 C35 C34 -176.8(4) . . . . ?
N31 C35 C34 C33 0.5(6) . . . . ?
N31 N32 C33 C34 -0.3(5) . . . . ?
Mn2 N32 C33 C34 178.7(3) . . . . ?
C35 C34 C33 N32 -0.1(6) . . . . ?
N21 B1 N41 C45 129.3(5) . . . . ?
N31 B1 N41 C45 -116.6(5) . . . . ?
C11 B1 N41 C45 11.2(7) . . . . ?
N21 B1 N41 N42 -53.3(5) . . . . ?
N31 B1 N41 N42 60.8(5) . . . . ?
C11 B1 N41 N42 -171.3(4) . . . . ?
C45 N41 N42 C43 -2.0(5) . . . . ?
B1 N41 N42 C43 180.0(4) . . . . ?
C45 N41 N42 Mn2 173.7(3) . . . . ?
B1 N41 N42 Mn2 -4.4(6) . . . . ?
N42 N41 C45 C44 1.5(6) . . . . ?
B1 N41 C45 C44 179.1(5) . . . . ?
N41 C45 C44 C43 -0.4(6) . . . . ?
N41 N42 C43 C44 1.7(6) . . . . ?
Mn2 N42 C43 C44 -173.4(4) . . . . ?
C45 C44 C43 N42 -0.8(6) . . . . ?
N31 B1 N21 C25 127.8(5) . . . . ?
N41 B1 N21 C25 -119.6(5) . . . . ?
C11 B1 N21 C25 3.5(7) . . . . ?
N31 B1 N21 N22 -53.0(6) . . . . ?
N41 B1 N21 N22 59.7(6) . . . . ?
C11 B1 N21 N22 -177.3(4) . . . . ?
C25 N21 N22 C23 -0.7(6) . . . . ?
B1 N21 N22 C23 180.0(4) . . . . ?
C25 N21 N22 Mn2 174.4(3) . . . . ?
B1 N21 N22 Mn2 -4.9(6) . . . . ?
N22 N21 C25 C24 0.9(6) . . . . ?
B1 N21 C25 C24 -179.8(5) . . . . ?
N21 C25 C24 C23 -0.8(6) . . . . ?
N21 N22 C23 C24 0.1(6) . . . . ?
Mn2 N22 C23 C24 -174.2(4) . . . . ?
C25 C24 C23 N22 0.4(6) . . . . ?
C23 N22 Mn2 C6 -51.3(5) . . . . ?
N21 N22 Mn2 C6 135.0(4) . . . . ?
C23 N22 Mn2 C7 127(3) . . . . ?
N21 N22 Mn2 C7 -46(4) . . . . ?
C23 N22 Mn2 C5 39.0(5) . . . . ?
N21 N22 Mn2 C5 -134.6(4) . . . . ?
C23 N22 Mn2 N32 -141.3(5) . . . . ?
N21 N22 Mn2 N32 45.1(4) . . . . ?
C23 N22 Mn2 N42 134.0(5) . . . . ?
N21 N22 Mn2 N42 -39.7(4) . . . . ?
C33 N32 Mn2 C6 44.6(5) . . . . ?
N31 N32 Mn2 C6 -136.5(4) . . . . ?
C33 N32 Mn2 C7 -44.5(5) . . . . ?
N31 N32 Mn2 C7 134.4(4) . . . . ?
C33 N32 Mn2 C5 144(3) . . . . ?
N31 N32 Mn2 C5 -37(4) . . . . ?
C33 N32 Mn2 N22 139.2(4) . . . . ?
N31 N32 Mn2 N22 -41.9(3) . . . . ?
C33 N32 Mn2 N42 -134.9(5) . . . . ?
N31 N32 Mn2 N42 44.0(3) . . . . ?
C43 N42 Mn2 C6 128(2) . . . . ?
N41 N42 Mn2 C6 -47(2) . . . . ?
C43 N42 Mn2 C7 39.2(5) . . . . ?
N41 N42 Mn2 C7 -135.2(4) . . . . ?
C43 N42 Mn2 C5 -49.8(5) . . . . ?
N41 N42 Mn2 C5 135.8(4) . . . . ?
C43 N42 Mn2 N22 -140.3(5) . . . . ?
N41 N42 Mn2 N22 45.2(4) . . . . ?
C43 N42 Mn2 N32 133.6(5) . . . . ?
N41 N42 Mn2 N32 -40.9(4) . . . . ?
C6 Mn2 C5 O5 25(25) . . . . ?
C7 Mn2 C5 O5 114(25) . . . . ?
N22 Mn2 C5 O5 -70(25) . . . . ?
N32 Mn2 C5 O5 -75(26) . . . . ?
N42 Mn2 C5 O5 -156(25) . . . . ?
C7 Mn2 C6 O6 63(7) . . . . ?
C5 Mn2 C6 O6 152(7) . . . . ?
N22 Mn2 C6 O6 -117(7) . . . . ?
N32 Mn2 C6 O6 -32(7) . . . . ?
N42 Mn2 C6 O6 -26(8) . . . . ?
C6 Mn2 C7 O7 87(9) . . . . ?
C5 Mn2 C7 O7 -3(9) . . . . ?
N22 Mn2 C7 O7 -92(9) . . . . ?
N32 Mn2 C7 O7 177(100) . . . . ?
N42 Mn2 C7 O7 -98(9) . . . . ?
C3A Mn1A C1A O1A 25(54) . . . . ?
C2A Mn1A C1A O1A -69(54) . . . . ?
C12A Mn1A C1A O1A -169(100) . . . . ?
C13A Mn1A C1A O1A -162(54) . . . . ?
C14A Mn1A C1A O1A 167(100) . . . . ?
C15A Mn1A C1A O1A 130(54) . . . . ?
C11A Mn1A C1A O1A 116(54) . . . . ?
C3A Mn1A C2A O2A 155(9) . . . . ?
C1A Mn1A C2A O2A -115(9) . . . . ?
C12A Mn1A C2A O2A 40(9) . . . . ?
C13A Mn1A C2A O2A 1(9) . . . . ?
C14A Mn1A C2A O2A -22(9) . . . . ?
C15A Mn1A C2A O2A 15(10) . . . . ?
C11A Mn1A C2A O2A 62(9) . . . . ?
C1A Mn1A C3A O3A 132(28) . . . . ?
C2A Mn1A C3A O3A -137(28) . . . . ?
C12A Mn1A C3A O3A -41(28) . . . . ?
C13A Mn1A C3A O3A -34(28) . . . . ?
C14A Mn1A C3A O3A 39(28) . . . . ?
C15A Mn1A C3A O3A 27(28) . . . . ?
C11A Mn1A C3A O3A -10(28) . . . . ?
C3A Mn1A C11A C12A -130.8(3) . . . . ?
C1A Mn1A C11A C12A 138.9(4) . . . . ?
C2A Mn1A C11A C12A -35.6(4) . . . . ?
C13A Mn1A C11A C12A 37.6(3) . . . . ?
C14A Mn1A C11A C12A 79.9(3) . . . . ?
C15A Mn1A C11A C12A 116.7(4) . . . . ?
C3A Mn1A C11A C15A 112.5(3) . . . . ?
C1A Mn1A C11A C15A 22.2(5) . . . . ?
C2A Mn1A C11A C15A -152.3(3) . . . . ?
C12A Mn1A C11A C15A -116.7(4) . . . . ?
C13A Mn1A C11A C15A -79.1(3) . . . . ?
C14A Mn1A C11A C15A -36.8(3) . . . . ?
C3A Mn1A C11A B1A -11.4(5) . . . . ?
C1A Mn1A C11A B1A -101.7(6) . . . . ?
C2A Mn1A C11A B1A 83.7(6) . . . . ?
C12A Mn1A C11A B1A 119.3(7) . . . . ?
C13A Mn1A C11A B1A 156.9(6) . . . . ?
C14A Mn1A C11A B1A -160.8(6) . . . . ?
C15A Mn1A C11A B1A -123.9(6) . . . . ?
C15A C11A C12A C13A 0.5(5) . . . . ?
B1A C11A C12A C13A 170.8(4) . . . . ?
Mn1A C11A C12A C13A -60.7(3) . . . . ?
C15A C11A C12A Mn1A 61.2(3) . . . . ?
B1A C11A C12A Mn1A -128.4(5) . . . . ?
C3A Mn1A C12A C11A 56.2(4) . . . . ?
C1A Mn1A C12A C11A -107.6(6) . . . . ?
C2A Mn1A C12A C11A 152.4(3) . . . . ?
C13A Mn1A C12A C11A -118.6(4) . . . . ?
C14A Mn1A C12A C11A -81.2(3) . . . . ?
C15A Mn1A C12A C11A -38.4(3) . . . . ?
C3A Mn1A C12A C13A 174.8(3) . . . . ?
C1A Mn1A C12A C13A 11.0(7) . . . . ?
C2A Mn1A C12A C13A -89.0(3) . . . . ?
C14A Mn1A C12A C13A 37.3(3) . . . . ?
C15A Mn1A C12A C13A 80.2(3) . . . . ?
C11A Mn1A C12A C13A 118.6(4) . . . . ?
C11A C12A C13A C14A -0.2(5) . . . . ?
Mn1A C12A C13A C14A -61.4(3) . . . . ?
C11A C12A C13A Mn1A 61.2(3) . . . . ?
C3A Mn1A C13A C14A 107.1(6) . . . . ?
C1A Mn1A C13A C14A -57.1(4) . . . . ?
C2A Mn1A C13A C14A -148.9(3) . . . . ?
C12A Mn1A C13A C14A 117.7(4) . . . . ?
C15A Mn1A C13A C14A 37.3(3) . . . . ?
C11A Mn1A C13A C14A 80.5(3) . . . . ?
C3A Mn1A C13A C12A -10.6(7) . . . . ?
C1A Mn1A C13A C12A -174.8(3) . . . . ?
C2A Mn1A C13A C12A 93.4(3) . . . . ?
C14A Mn1A C13A C12A -117.7(4) . . . . ?
C15A Mn1A C13A C12A -80.4(3) . . . . ?
C11A Mn1A C13A C12A -37.2(3) . . . . ?
C12A C13A C14A C15A -0.1(6) . . . . ?
Mn1A C13A C14A C15A -61.2(3) . . . . ?
C12A C13A C14A Mn1A 61.1(3) . . . . ?
C3A Mn1A C14A C13A -136.3(4) . . . . ?
C1A Mn1A C14A C13A 130.8(3) . . . . ?
C2A Mn1A C14A C13A 38.7(4) . . . . ?
C12A Mn1A C14A C13A -38.2(3) . . . . ?
C15A Mn1A C14A C13A -118.5(4) . . . . ?
C11A Mn1A C14A C13A -81.3(3) . . . . ?
C3A Mn1A C14A C15A -17.8(5) . . . . ?
C1A Mn1A C14A C15A -110.7(3) . . . . ?
C2A Mn1A C14A C15A 157.2(3) . . . . ?
C12A Mn1A C14A C15A 80.3(3) . . . . ?
C13A Mn1A C14A C15A 118.5(4) . . . . ?
C11A Mn1A C14A C15A 37.2(3) . . . . ?
C13A C14A C15A C11A 0.4(6) . . . . ?
Mn1A C14A C15A C11A -60.7(3) . . . . ?
C13A C14A C15A Mn1A 61.1(4) . . . . ?
C12A C11A C15A C14A -0.5(5) . . . . ?
B1A C11A C15A C14A -170.5(4) . . . . ?
Mn1A C11A C15A C14A 60.5(3) . . . . ?
C12A C11A C15A Mn1A -61.1(3) . . . . ?
B1A C11A C15A Mn1A 129.0(5) . . . . ?
C3A Mn1A C15A C14A 168.7(3) . . . . ?
C1A Mn1A C15A C14A 74.9(4) . . . . ?
C2A Mn1A C15A C14A -52.8(7) . . . . ?
C12A Mn1A C15A C14A -80.7(3) . . . . ?
C13A Mn1A C15A C14A -37.1(3) . . . . ?
C11A Mn1A C15A C14A -119.1(4) . . . . ?
C3A Mn1A C15A C11A -72.2(3) . . . . ?
C1A Mn1A C15A C11A -166.0(3) . . . . ?
C2A Mn1A C15A C11A 66.2(6) . . . . ?
C12A Mn1A C15A C11A 38.3(3) . . . . ?
C13A Mn1A C15A C11A 82.0(3) . . . . ?
C14A Mn1A C15A C11A 119.1(4) . . . . ?
C12A C11A B1A N21A -77.0(6) . . . . ?
C15A C11A B1A N21A 91.3(6) . . . . ?
Mn1A C11A B1A N21A -171.1(4) . . . . ?
C12A C11A B1A N31A 41.3(6) . . . . ?
C15A C11A B1A N31A -150.5(5) . . . . ?
Mn1A C11A B1A N31A -52.9(7) . . . . ?
C12A C11A B1A N41A 164.5(4) . . . . ?
C15A C11A B1A N41A -27.2(7) . . . . ?
Mn1A C11A B1A N41A 70.4(6) . . . . ?
N21A B1A N31A C35A 127.7(5) . . . . ?
N41A B1A N31A C35A -119.1(5) . . . . ?
C11A B1A N31A C35A 9.2(7) . . . . ?
N21A B1A N31A N32A -56.1(5) . . . . ?
N41A B1A N31A N32A 57.1(5) . . . . ?
C11A B1A N31A N32A -174.6(4) . . . . ?
C35A N31A N32A C33A -0.4(5) . . . . ?
B1A N31A N32A C33A -177.4(4) . . . . ?
C35A N31A N32A Mn2A 178.6(3) . . . . ?
B1A N31A N32A Mn2A 1.5(5) . . . . ?
N32A N31A C35A C34A 0.0(6) . . . . ?
B1A N31A C35A C34A 176.5(5) . . . . ?
N31A C35A C34A C33A 0.4(6) . . . . ?
N31A N32A C33A C34A 0.6(6) . . . . ?
Mn2A N32A C33A C34A -178.2(3) . . . . ?
C35A C34A C33A N32A -0.6(6) . . . . ?
N21A B1A N41A C45A -130.8(5) . . . . ?
N31A B1A N41A C45A 116.1(6) . . . . ?
C11A B1A N41A C45A -12.2(8) . . . . ?
N21A B1A N41A N42A 53.2(5) . . . . ?
N31A B1A N41A N42A -59.9(5) . . . . ?
C11A B1A N41A N42A 171.8(4) . . . . ?
C45A N41A N42A C43A 0.6(5) . . . . ?
B1A N41A N42A C43A 177.5(4) . . . . ?
C45A N41A N42A Mn2A -173.2(3) . . . . ?
B1A N41A N42A Mn2A 3.8(5) . . . . ?
N42A N41A C45A C44A -0.6(6) . . . . ?
B1A N41A C45A C44A -176.9(5) . . . . ?
N41A C45A C44A C43A 0.4(6) . . . . ?
N41A N42A C43A C44A -0.3(6) . . . . ?
Mn2A N42A C43A C44A 172.8(4) . . . . ?
C45A C44A C43A N42A 0.0(6) . . . . ?
N31A B1A N21A C25A -128.4(5) . . . . ?
N41A B1A N21A C25A 119.3(5) . . . . ?
C11A B1A N21A C25A -4.5(7) . . . . ?
N31A B1A N21A N22A 54.2(5) . . . . ?
N41A B1A N21A N22A -58.1(6) . . . . ?
C11A B1A N21A N22A 178.0(4) . . . . ?
C25A N21A N22A C23A 0.1(5) . . . . ?
B1A N21A N22A C23A 178.0(4) . . . . ?
C25A N21A N22A Mn2A -174.7(3) . . . . ?
B1A N21A N22A Mn2A 3.1(6) . . . . ?
N22A N21A C25A C24A -0.5(6) . . . . ?
B1A N21A C25A C24A -178.2(5) . . . . ?
N21A C25A C24A C23A 0.7(6) . . . . ?
N21A N22A C23A C24A 0.3(6) . . . . ?
Mn2A N22A C23A C24A 174.3(4) . . . . ?
C25A C24A C23A N22A -0.6(6) . . . . ?
C23A N22A Mn2A C6A 51.0(5) . . . . ?
N21A N22A Mn2A C6A -135.7(4) . . . . ?
C23A N22A Mn2A C7A -146(3) . . . . ?
N21A N22A Mn2A C7A 27(3) . . . . ?
C23A N22A Mn2A C5A -39.4(5) . . . . ?
N21A N22A Mn2A C5A 133.9(4) . . . . ?
C23A N22A Mn2A N42A -132.9(5) . . . . ?
N21A N22A Mn2A N42A 40.5(4) . . . . ?
C23A N22A Mn2A N32A 142.2(5) . . . . ?
N21A N22A Mn2A N32A -44.5(4) . . . . ?
C43A N42A Mn2A C6A -124(3) . . . . ?
N41A N42A Mn2A C6A 48(3) . . . . ?
C43A N42A Mn2A C7A -38.0(5) . . . . ?
N41A N42A Mn2A C7A 134.1(4) . . . . ?
C43A N42A Mn2A C5A 53.3(5) . . . . ?
N41A N42A Mn2A C5A -134.6(4) . . . . ?
C43A N42A Mn2A N22A 143.0(5) . . . . ?
N41A N42A Mn2A N22A -44.9(4) . . . . ?
C43A N42A Mn2A N32A -130.8(5) . . . . ?
N41A N42A Mn2A N32A 41.3(4) . . . . ?
C33A N32A Mn2A C6A -44.6(5) . . . . ?
N31A N32A Mn2A C6A 136.7(4) . . . . ?
C33A N32A Mn2A C7A 45.0(5) . . . . ?
N31A N32A Mn2A C7A -133.6(4) . . . . ?
C33A N32A Mn2A C5A -160(3) . . . . ?
N31A N32A Mn2A C5A 22(3) . . . . ?
C33A N32A Mn2A N22A -139.2(5) . . . . ?
N31A N32A Mn2A N22A 42.2(3) . . . . ?
C33A N32A Mn2A N42A 134.9(5) . . . . ?
N31A N32A Mn2A N42A -43.7(3) . . . . ?
C6A Mn2A C5A O5A -87(13) . . . . ?
C7A Mn2A C5A O5A -176(100) . . . . ?
N22A Mn2A C5A O5A 8(13) . . . . ?
N42A Mn2A C5A O5A 93(13) . . . . ?
N32A Mn2A C5A O5A 28(15) . . . . ?
C7A Mn2A C6A O6A -57(11) . . . . ?
C5A Mn2A C6A O6A -148(11) . . . . ?
N22A Mn2A C6A O6A 122(11) . . . . ?
N42A Mn2A C6A O6A 30(13) . . . . ?
N32A Mn2A C6A O6A 36(11) . . . . ?
C6A Mn2A C7A O7A 130(39) . . . . ?
C5A Mn2A C7A O7A -139(39) . . . . ?
N22A Mn2A C7A O7A -32(41) . . . . ?
N42A Mn2A C7A O7A -46(39) . . . . ?
N32A Mn2A C7A O7A 39(39) . . . . ?
