#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:22:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179840 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/36/7013618.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_7013618
loop_
_publ_author_name
'Dong, Yu-Bin'
'Ma, Jian-Ping'
'Jin, Guo-Xia'
'Huang, Ru-Qi'
'Smith, Mark D.'
_publ_section_title
;
 New Ag(i) inorganic?organic coordination polymers and M(ii) (M =
 Co(ii) and Mn(ii)) molecular complexes generated from a new type of
 fulvene ligand
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4324
_journal_paper_doi               10.1039/b310591c
_journal_year                    2003
_chemical_formula_sum            'C32 H27 Mn0.5 N2 O3'
_chemical_formula_weight         1030.05
_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                99.7260(10)
_cell_angle_beta                 93.6690(10)
_cell_angle_gamma                94.2720(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6786(4)
_cell_length_b                   10.8010(5)
_cell_length_c                   14.5929(7)
_cell_measurement_reflns_used    8825
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      2.360
_cell_volume                     1340.41(11)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12415
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.7546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             269.5
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5475
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0419
_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)+(0.0604P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                4368
_reflns_number_total             5475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310591c.txt
_cod_data_source_block           6
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7013618
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
Mn Mn 0.0000 0.0000 0.0000 0.02811(12) Uani 1 2 d S . .
C1 C 0.26633(19) 0.14994(15) 0.37094(11) 0.0253(4) Uani 1 1 d . . .
C2 C 0.15686(19) 0.21068(15) 0.32554(11) 0.0256(4) Uani 1 1 d . . .
H2 H 0.1332 0.2950 0.3456 0.031 Uiso 1 1 calc R . .
C3 C 0.08528(19) 0.12941(15) 0.24509(11) 0.0248(3) Uani 1 1 d . . .
C4 C 0.15470(19) 0.01035(15) 0.24251(11) 0.0250(4) Uani 1 1 d . A .
C5 C 0.26189(19) 0.02633(15) 0.32075(11) 0.0264(4) Uani 1 1 d . . .
H5 H 0.3227 -0.0372 0.3374 0.032 Uiso 1 1 calc R . .
C6 C -0.0364(2) 0.16353(15) 0.18752(11) 0.0258(4) Uani 1 1 d . . .
C7 C -0.0988(2) 0.28957(15) 0.21253(12) 0.0277(4) Uani 1 1 d . . .
C8 C -0.1589(2) 0.32734(18) 0.29777(13) 0.0368(4) Uani 1 1 d . . .
H8 H -0.1556 0.2748 0.3438 0.044 Uiso 1 1 calc R . .
C9 C -0.2237(3) 0.4414(2) 0.31585(15) 0.0499(6) Uani 1 1 d . . .
H9 H -0.2663 0.4660 0.3739 0.060 Uiso 1 1 calc R . .
C10 C -0.2269(3) 0.51958(19) 0.25055(16) 0.0510(6) Uani 1 1 d . . .
H10 H -0.2703 0.5983 0.2635 0.061 Uiso 1 1 calc R . .
C11 C -0.1660(2) 0.48190(17) 0.16536(14) 0.0408(5) Uani 1 1 d . . .
C12 C -0.1048(2) 0.36618(16) 0.14531(12) 0.0318(4) Uani 1 1 d . . .
H12 H -0.0673 0.3396 0.0860 0.038 Uiso 1 1 calc R . .
C13 C -0.1653(3) 0.56589(19) 0.09788(17) 0.0548(6) Uani 1 1 d . . .
C14 C 0.1383(2) -0.10293(15) 0.17460(11) 0.0269(4) Uani 1 1 d . . .
C15 C 0.1843(2) -0.22337(15) 0.20298(12) 0.0294(4) Uani 0.671(3) 1 d P A 1
C16 C 0.2591(2) -0.30561(17) 0.14078(14) 0.0399(5) Uani 0.671(3) 1 d P A 1
H16 H 0.2838 -0.2836 0.0828 0.048 Uiso 0.671(3) 1 calc PR A 1
C17 C 0.2984(3) -0.42048(19) 0.16290(17) 0.0544(6) Uani 0.671(3) 1 d P A 1
H17 H 0.3529 -0.4753 0.1211 0.065 Uiso 0.671(3) 1 calc PR A 1
C18 C 0.2578(3) -0.45436(19) 0.24599(18) 0.0562(7) Uani 0.671(3) 1 d P A 1
H18 H 0.2833 -0.5330 0.2609 0.067 Uiso 0.671(3) 1 calc PR A 1
C19 C 0.1802(2) -0.37387(19) 0.30727(15) 0.0462(5) Uani 0.671(3) 1 d P A 1
C20 C 0.1444(2) -0.25741(17) 0.28625(13) 0.0362(4) Uani 0.671(3) 1 d P A 1
H20 H 0.0928 -0.2016 0.3290 0.043 Uiso 0.671(3) 1 calc PR A 1
C21 C 0.1319(4) -0.3962(3) 0.4012(2) 0.0527(10) Uani 0.671(3) 1 d P A 1
N2 N 0.0985(5) -0.4148(3) 0.4722(2) 0.0897(14) Uani 0.671(3) 1 d P A 1
C15A C 0.1843(2) -0.22337(15) 0.20298(12) 0.0294(4) Uani 0.329(3) 1 d P A 2
C16A C 0.2591(2) -0.30561(17) 0.14078(14) 0.0399(5) Uani 0.329(3) 1 d P A 2
H16A H 0.2838 -0.2836 0.0828 0.048 Uiso 0.329(3) 1 calc PR A 2
C17A C 0.2984(3) -0.42048(19) 0.16290(17) 0.0544(6) Uani 0.329(3) 1 d PD A 2
C18A C 0.2578(3) -0.45436(19) 0.24599(18) 0.0562(7) Uani 0.329(3) 1 d P A 2
H18A H 0.2833 -0.5330 0.2609 0.067 Uiso 0.329(3) 1 calc PR A 2
C19A C 0.1802(2) -0.37387(19) 0.30727(15) 0.0462(5) Uani 0.329(3) 1 d P A 2
H19A H 0.1511 -0.3979 0.3639 0.055 Uiso 0.329(3) 1 calc PR A 2
C20A C 0.1444(2) -0.25741(17) 0.28625(13) 0.0362(4) Uani 0.329(3) 1 d P A 2
H20A H 0.0928 -0.2016 0.3290 0.043 Uiso 0.329(3) 1 calc PR A 2
C21A C 0.4153(7) -0.4807(5) 0.0921(4) 0.0458(17) Uani 0.329(3) 1 d PD A 2
N2A N 0.4946(7) -0.5339(5) 0.0395(4) 0.0595(18) Uani 0.329(3) 1 d PD . 2
C22 C 0.37565(19) 0.20588(15) 0.45589(12) 0.0271(4) Uani 1 1 d . . .
C23 C 0.32760(19) 0.16084(15) 0.54531(11) 0.0262(4) Uani 1 1 d . . .
C24 C 0.4184(2) 0.20034(16) 0.62917(12) 0.0323(4) Uani 1 1 d . . .
H24 H 0.5090 0.2558 0.6303 0.039 Uiso 1 1 calc R . .
C25 C 0.3796(2) 0.16074(17) 0.71055(12) 0.0356(4) Uani 1 1 d . . .
H25 H 0.4434 0.1894 0.7666 0.043 Uiso 1 1 calc R . .
C26 C 0.2491(2) 0.07984(18) 0.71100(12) 0.0352(4) Uani 1 1 d . . .
H26 H 0.2222 0.0525 0.7669 0.042 Uiso 1 1 calc R . .
C27 C 0.1583(2) 0.03938(18) 0.62863(12) 0.0359(4) Uani 1 1 d . . .
H27 H 0.0684 -0.0167 0.6278 0.043 Uiso 1 1 calc R . .
C28 C 0.1970(2) 0.07961(17) 0.54730(12) 0.0306(4) Uani 1 1 d . . .
H28 H 0.1326 0.0509 0.4915 0.037 Uiso 1 1 calc R . .
C29 C 0.5395(2) 0.16771(18) 0.43625(13) 0.0365(4) Uani 1 1 d . . .
H29A H 0.5693 0.1947 0.3785 0.055 Uiso 1 1 calc R . .
H29B H 0.5400 0.0759 0.4295 0.055 Uiso 1 1 calc R . .
H29C H 0.6133 0.2083 0.4882 0.055 Uiso 1 1 calc R . .
C30 C 0.3792(2) 0.35068(16) 0.47148(14) 0.0394(5) Uani 1 1 d . . .
H30A H 0.2762 0.3763 0.4858 0.059 Uiso 1 1 calc R . .
H30B H 0.4090 0.3809 0.4149 0.059 Uiso 1 1 calc R . .
H30C H 0.4547 0.3870 0.5237 0.059 Uiso 1 1 calc R . .
C31 C 0.3614(3) 0.1184(2) 0.03405(19) 0.0585(6) Uani 1 1 d . . .
H31A H 0.4068 0.1358 -0.0235 0.070 Uiso 1 1 calc R . .
H31B H 0.3678 0.0278 0.0362 0.070 Uiso 1 1 calc R . .
C32 C 0.4531(3) 0.1928(4) 0.1146(2) 0.1013(11) Uani 1 1 d . . .
H32A H 0.4001 0.1868 0.1712 0.152 Uiso 1 1 calc R . .
H32B H 0.4657 0.2812 0.1065 0.152 Uiso 1 1 calc R . .
H32C H 0.5553 0.1605 0.1202 0.152 Uiso 1 1 calc R . .
N1 N -0.1658(3) 0.63309(19) 0.04547(17) 0.0783(7) Uani 1 1 d . . .
O1 O -0.10046(14) 0.09710(11) 0.11377(8) 0.0307(3) Uani 1 1 d . . .
O2 O 0.09191(16) -0.11302(11) 0.09048(8) 0.0349(3) Uani 1 1 d . A .
O3 O 0.20151(15) 0.14359(12) 0.02928(9) 0.0364(3) Uani 1 1 d D . .
H3 H 0.199(3) 0.214(2) 0.0033(18) 0.085(9) Uiso 1 1 d 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'
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'
Mn Mn 0.3368 0.7283 '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
O1 Mn O1 180.00(9) 2 . ?
O1 Mn O2 92.25(5) 2 . ?
O1 Mn O2 87.75(5) . . ?
O1 Mn O2 87.75(5) 2 2 ?
O1 Mn O2 92.25(5) . 2 ?
O2 Mn O2 180.00(6) . 2 ?
O1 Mn O3 88.73(5) 2 2 ?
O1 Mn O3 91.27(5) . 2 ?
O2 Mn O3 86.38(5) . 2 ?
O2 Mn O3 93.62(5) 2 2 ?
O1 Mn O3 91.27(5) 2 . ?
O1 Mn O3 88.73(5) . . ?
O2 Mn O3 93.62(5) . . ?
O2 Mn O3 86.38(5) 2 . ?
O3 Mn O3 180.00(9) 2 . ?
C2 C1 C5 106.68(15) . . ?
C2 C1 C22 127.41(14) . . ?
C5 C1 C22 125.86(15) . . ?
C1 C2 C3 110.63(14) . . ?
C6 C3 C2 123.29(14) . . ?
C6 C3 C4 130.76(15) . . ?
C2 C3 C4 105.78(14) . . ?
C5 C4 C14 121.64(15) . . ?
C5 C4 C3 106.60(14) . . ?
C14 C4 C3 131.55(15) . . ?
C4 C5 C1 110.26(15) . . ?
O1 C6 C3 126.01(15) . . ?
O1 C6 C7 114.18(14) . . ?
C3 C6 C7 119.80(14) . . ?
C12 C7 C8 119.78(16) . . ?
C12 C7 C6 118.03(15) . . ?
C8 C7 C6 122.06(15) . . ?
C9 C8 C7 120.14(18) . . ?
C10 C9 C8 120.61(19) . . ?
C9 C10 C11 119.19(18) . . ?
C12 C11 C10 120.79(18) . . ?
C12 C11 C13 120.10(19) . . ?
C10 C11 C13 119.10(19) . . ?
C7 C12 C11 119.45(17) . . ?
N1 C13 C11 179.1(3) . . ?
O2 C14 C4 126.33(15) . . ?
O2 C14 C15 114.60(14) . . ?
C4 C14 C15 119.05(14) . . ?
C20 C15 C16 119.67(17) . . ?
C20 C15 C14 121.63(16) . . ?
C16 C15 C14 118.55(16) . . ?
C15 C16 C17 120.4(2) . . ?
C18 C17 C16 119.7(2) . . ?
C19 C18 C17 120.05(18) . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 C21 126.1(2) . . ?
C20 C19 C21 113.6(2) . . ?
C15 C20 C19 119.90(19) . . ?
N2 C21 C19 178.3(4) . . ?
C21A N2A N2A 108.1(7) . 2_645 ?
C1 C22 C23 112.72(13) . . ?
C1 C22 C30 109.39(14) . . ?
C23 C22 C30 108.46(14) . . ?
C1 C22 C29 108.15(14) . . ?
C23 C22 C29 109.38(14) . . ?
C30 C22 C29 108.67(15) . . ?
C28 C23 C24 116.97(16) . . ?
C28 C23 C22 122.98(15) . . ?
C24 C23 C22 120.05(15) . . ?
C25 C24 C23 121.61(17) . . ?
C26 C25 C24 120.48(17) . . ?
C25 C26 C27 118.69(17) . . ?
C26 C27 C28 120.71(17) . . ?
C27 C28 C23 121.53(16) . . ?
O3 C31 C32 113.6(2) . . ?
C6 O1 Mn 129.40(11) . . ?
C14 O2 Mn 138.50(11) . . ?
C31 O3 Mn 125.90(12) . . ?
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
Mn O1 2.0856(11) 2 ?
Mn O1 2.0856(11) . ?
Mn O2 2.1035(12) . ?
Mn O2 2.1035(12) 2 ?
Mn O3 2.2187(13) 2 ?
Mn O3 2.2187(13) . ?
C1 C2 1.390(2) . ?
C1 C5 1.407(2) . ?
C1 C22 1.521(2) . ?
C2 C3 1.418(2) . ?
C3 C6 1.416(2) . ?
C3 C4 1.456(2) . ?
C4 C5 1.404(2) . ?
C4 C14 1.430(2) . ?
C6 O1 1.2591(19) . ?
C6 C7 1.499(2) . ?
C7 C12 1.387(2) . ?
C7 C8 1.389(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.376(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.388(2) . ?
C11 C13 1.447(3) . ?
C13 N1 1.140(3) . ?
C14 O2 1.251(2) . ?
C14 C15 1.504(2) . ?
C15 C20 1.385(3) . ?
C15 C16 1.387(3) . ?
C16 C17 1.394(3) . ?
C17 C18 1.383(4) . ?
C18 C19 1.382(3) . ?
C19 C20 1.396(3) . ?
C19 C21 1.511(4) . ?
C21 N2 1.139(5) . ?
C21A N2A 1.171(6) . ?
N2A N2A 1.470(12) 2_645 ?
C22 C23 1.538(2) . ?
C22 C30 1.540(2) . ?
C22 C29 1.541(2) . ?
C23 C28 1.385(2) . ?
C23 C24 1.397(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.381(2) . ?
C27 C28 1.383(2) . ?
C31 O3 1.433(3) . ?
C31 C32 1.459(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 N1 0.903(17) 1.942(18) 2.839(2) 172(3) 2_565
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
C5 C1 C2 C3 -1.87(19) . . . . ?
C22 C1 C2 C3 175.74(15) . . . . ?
C1 C2 C3 C6 176.78(16) . . . . ?
C1 C2 C3 C4 0.96(18) . . . . ?
C6 C3 C4 C5 -175.06(17) . . . . ?
C2 C3 C4 C5 0.33(17) . . . . ?
C6 C3 C4 C14 10.2(3) . . . . ?
C2 C3 C4 C14 -174.40(17) . . . . ?
C14 C4 C5 C1 173.87(15) . . . . ?
C3 C4 C5 C1 -1.50(19) . . . . ?
C2 C1 C5 C4 2.09(19) . . . . ?
C22 C1 C5 C4 -175.57(15) . . . . ?
C2 C3 C6 O1 177.44(15) . . . . ?
C4 C3 C6 O1 -7.9(3) . . . . ?
C2 C3 C6 C7 -2.0(2) . . . . ?
C4 C3 C6 C7 172.68(16) . . . . ?
O1 C6 C7 C12 -52.7(2) . . . . ?
C3 C6 C7 C12 126.79(17) . . . . ?
O1 C6 C7 C8 123.12(18) . . . . ?
C3 C6 C7 C8 -57.4(2) . . . . ?
C12 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C9 -176.19(18) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C9 C10 C11 C13 -178.1(2) . . . . ?
C8 C7 C12 C11 2.3(3) . . . . ?
C6 C7 C12 C11 178.19(16) . . . . ?
C10 C11 C12 C7 -2.6(3) . . . . ?
C13 C11 C12 C7 176.61(18) . . . . ?
C12 C11 C13 N1 175(100) . . . . ?
C10 C11 C13 N1 -6(18) . . . . ?
C5 C4 C14 O2 -153.31(18) . . . . ?
C3 C4 C14 O2 20.8(3) . . . . ?
C5 C4 C14 C15 24.8(2) . . . . ?
C3 C4 C14 C15 -161.18(17) . . . . ?
O2 C14 C15 C20 -138.04(17) . . . . ?
C4 C14 C15 C20 43.7(2) . . . . ?
O2 C14 C15 C16 37.5(2) . . . . ?
C4 C14 C15 C16 -140.78(17) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
C14 C15 C16 C17 -177.54(18) . . . . ?
C15 C16 C17 C18 2.2(3) . . . . ?
C16 C17 C18 C19 -0.8(3) . . . . ?
C17 C18 C19 C20 -0.9(3) . . . . ?
C17 C18 C19 C21 -178.4(2) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C14 C15 C20 C19 175.72(16) . . . . ?
C18 C19 C20 C15 1.2(3) . . . . ?
C21 C19 C20 C15 179.0(2) . . . . ?
C18 C19 C21 N2 29(14) . . . . ?
C20 C19 C21 N2 -149(13) . . . . ?
C2 C1 C22 C23 106.21(19) . . . . ?
C5 C1 C22 C23 -76.6(2) . . . . ?
C2 C1 C22 C30 -14.5(2) . . . . ?
C5 C1 C22 C30 162.64(17) . . . . ?
C2 C1 C22 C29 -132.74(18) . . . . ?
C5 C1 C22 C29 44.4(2) . . . . ?
C1 C22 C23 C28 -1.0(2) . . . . ?
C30 C22 C23 C28 120.30(18) . . . . ?
C29 C22 C23 C28 -121.32(17) . . . . ?
C1 C22 C23 C24 178.04(14) . . . . ?
C30 C22 C23 C24 -60.7(2) . . . . ?
C29 C22 C23 C24 57.7(2) . . . . ?
C28 C23 C24 C25 -0.2(2) . . . . ?
C22 C23 C24 C25 -179.32(15) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 0.3(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C22 C23 C28 C27 179.00(16) . . . . ?
C3 C6 O1 Mn -48.2(2) . . . . ?
C7 C6 O1 Mn 131.32(13) . . . . ?
O1 Mn O1 C6 -110(100) 2 . . . ?
O2 Mn O1 C6 64.18(14) . . . . ?
O2 Mn O1 C6 -115.82(14) 2 . . . ?
O3 Mn O1 C6 150.51(14) 2 . . . ?
O3 Mn O1 C6 -29.49(14) . . . . ?
C4 C14 O2 Mn -5.8(3) . . . . ?
C15 C14 O2 Mn 176.08(12) . . . . ?
O1 Mn O2 C14 148.76(19) 2 . . . ?
O1 Mn O2 C14 -31.24(19) . . . . ?
O2 Mn O2 C14 -76(100) 2 . . . ?
O3 Mn O2 C14 -122.66(19) 2 . . . ?
O3 Mn O2 C14 57.34(19) . . . . ?
C32 C31 O3 Mn -133.9(2) . . . . ?
O1 Mn O3 C31 -47.86(17) 2 . . . ?
O1 Mn O3 C31 132.14(17) . . . . ?
O2 Mn O3 C31 44.47(17) . . . . ?
O2 Mn O3 C31 -135.53(17) 2 . . . ?
O3 Mn O3 C31 -173.76(16) 2 . . . ?
