#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:23:41 +0300 (Tue, 05 May 2020) $
#$Revision: 251637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703641.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_7703641
loop_
_publ_author_name
'Zhao, Sheng-Ze'
'Qin, Chun-Yan'
'Wang, Shi'
'Yamashita, Masahiro'
'Li, Yong-Hua'
'Huang, Wei'
_publ_section_title
;
 Structure-function correlations in mononuclear manganese(iii) spin
 crossover systems with a big conjugated hexadentate Schiff-base ligand.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4293
_journal_page_last               4305
_journal_paper_doi               10.1039/c9dt04882k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C61 H68 F12 Mn2 N8 O5 P2'
_chemical_formula_weight         1393.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.470(4)
_cell_angle_beta                 96.645(4)
_cell_angle_gamma                107.930(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4847(12)
_cell_length_b                   12.1212(19)
_cell_length_c                   16.144(2)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.63
_cell_volume                     1563.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10392
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.274
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.045(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5447
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0889P)²+0.7719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4351
_reflns_number_total             5511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04882k2.cif
_cod_data_source_block           111
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703640--7703647.cif.
;
_cod_database_code               7703641
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.22603(6) 0.25754(4) 0.77198(3) 0.0326(2) Uani 1 1 d . . . . .
O1 O 0.1596(3) 0.2994(2) 0.66699(15) 0.0396(6) Uani 1 1 d . . . . .
O2 O 0.2978(3) 0.2190(2) 0.87681(15) 0.0382(6) Uani 1 1 d . . . . .
N1 N 0.4605(3) 0.3748(2) 0.76341(18) 0.0366(7) Uani 1 1 d . . . . .
N2 N 0.1728(4) 0.4035(3) 0.83941(19) 0.0417(7) Uani 1 1 d . . . . .
H2 H 0.1530 0.4554 0.7974 0.050 Uiso 1 1 calc R U . . .
N3 N -0.0473(4) 0.1767(3) 0.7811(2) 0.0455(8) Uani 1 1 d . . . . .
H3 H -0.0561 0.1254 0.8268 0.055 Uiso 1 1 calc R U . . .
N4 N 0.2122(3) 0.0897(2) 0.72692(17) 0.0339(6) Uani 1 1 d . . . . .
C1 C 0.2469(4) 0.3077(3) 0.6029(2) 0.0356(8) Uani 1 1 d . . . . .
C2 C 0.1556(5) 0.2796(3) 0.5221(3) 0.0483(10) Uani 1 1 d . . . . .
H2A H 0.0394 0.2554 0.5162 0.058 Uiso 1 1 calc R U . . .
C3 C 0.2331(5) 0.2872(4) 0.4531(2) 0.0520(10) Uani 1 1 d . . . . .
H3A H 0.1692 0.2689 0.4006 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4086(5) 0.3223(3) 0.4591(2) 0.0476(9) Uani 1 1 d . . . . .
C5 C 0.4886(7) 0.3280(4) 0.3872(3) 0.0634(12) Uani 1 1 d . . . . .
H5 H 0.4245 0.3087 0.3347 0.076 Uiso 1 1 calc R U . . .
C6 C 0.6570(7) 0.3611(5) 0.3929(3) 0.0754(15) Uani 1 1 d . . . . .
H6 H 0.7082 0.3658 0.3447 0.091 Uiso 1 1 calc R U . . .
C7 C 0.7536(6) 0.3882(5) 0.4712(3) 0.0723(14) Uani 1 1 d . . . . .
H7 H 0.8694 0.4087 0.4750 0.087 Uiso 1 1 calc R U . . .
C8 C 0.6805(5) 0.3849(4) 0.5431(3) 0.0588(11) Uani 1 1 d . . . . .
H8 H 0.7472 0.4044 0.5948 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5048(5) 0.3522(3) 0.5390(2) 0.0409(8) Uani 1 1 d . . . . .
C10 C 0.4216(4) 0.3465(3) 0.6122(2) 0.0376(8) Uani 1 1 d . . . . .
C11 C 0.5142(4) 0.3954(3) 0.6930(2) 0.0394(8) Uani 1 1 d . . . . .
H11 H 0.6221 0.4461 0.6940 0.047 Uiso 1 1 calc R U . . .
C12 C 0.5568(5) 0.4488(3) 0.8378(2) 0.0446(9) Uani 1 1 d . . . . .
H12A H 0.6659 0.4936 0.8248 0.053 Uiso 1 1 calc R U . . .
H12B H 0.5732 0.4004 0.8821 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4673(5) 0.5312(3) 0.8676(3) 0.0511(10) Uani 1 1 d . . . . .
H13A H 0.5434 0.5876 0.9101 0.061 Uiso 1 1 calc R U . . .
H13B H 0.4419 0.5735 0.8209 0.061 Uiso 1 1 calc R U . . .
C14 C 0.3074(5) 0.4744(3) 0.9031(3) 0.0526(10) Uani 1 1 d . . . . .
H14A H 0.3293 0.4255 0.9462 0.063 Uiso 1 1 calc R U . . .
H14B H 0.2711 0.5343 0.9292 0.063 Uiso 1 1 calc R U . . .
C15 C 0.0134(5) 0.3530(4) 0.8728(3) 0.0546(11) Uani 1 1 d . . . . .
H15A H -0.0290 0.4146 0.8907 0.066 Uiso 1 1 calc R U . . .
H15B H 0.0313 0.3109 0.9209 0.066 Uiso 1 1 calc R U . . .
C16 C -0.1108(5) 0.2721(3) 0.8061(3) 0.0528(11) Uani 1 1 d . . . . .
H16A H -0.2169 0.2403 0.8270 0.063 Uiso 1 1 calc R U . . .
H16B H -0.1286 0.3143 0.7580 0.063 Uiso 1 1 calc R U . . .
C17 C -0.1467(5) 0.1060(3) 0.7053(3) 0.0513(10) Uani 1 1 d . . . . .
H17A H -0.1367 0.1542 0.6585 0.062 Uiso 1 1 calc R U . . .
H17B H -0.2635 0.0792 0.7134 0.062 Uiso 1 1 calc R U . . .
C18 C -0.0919(5) 0.0020(3) 0.6841(3) 0.0525(10) Uani 1 1 d . . . . .
H18A H -0.1724 -0.0468 0.6392 0.063 Uiso 1 1 calc R U . . .
H18B H -0.0960 -0.0430 0.7326 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0815(4) 0.0284(3) 0.6579(2) 0.0432(9) Uani 1 1 d . . . . .
H19A H 0.0991 -0.0438 0.6400 0.052 Uiso 1 1 calc R U . . .
H19B H 0.0891 0.0760 0.6108 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2997(4) 0.0322(3) 0.7635(2) 0.0341(8) Uani 1 1 d . . . . .
H20 H 0.2846 -0.0424 0.7402 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4199(4) 0.0736(3) 0.8380(2) 0.0304(7) Uani 1 1 d . . . . .
C22 C 0.5405(4) 0.0156(3) 0.8622(2) 0.0333(7) Uani 1 1 d . . . . .
C23 C 0.5503(5) -0.0834(3) 0.8155(2) 0.0414(9) Uani 1 1 d . . . . .
H23 H 0.4770 -0.1127 0.7665 0.050 Uiso 1 1 calc R U . . .
C24 C 0.6659(5) -0.1363(4) 0.8415(3) 0.0520(10) Uani 1 1 d . . . . .
H24 H 0.6680 -0.2021 0.8105 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7807(5) -0.0940(4) 0.9134(3) 0.0564(11) Uani 1 1 d . . . . .
H25 H 0.8601 -0.1301 0.9297 0.068 Uiso 1 1 calc R U . . .
C26 C 0.7747(5) 0.0007(4) 0.9592(3) 0.0500(10) Uani 1 1 d . . . . .
H26 H 0.8509 0.0292 1.0074 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6559(4) 0.0571(3) 0.9356(2) 0.0379(8) Uani 1 1 d . . . . .
C28 C 0.6448(5) 0.1520(3) 0.9858(2) 0.0433(9) Uani 1 1 d . . . . .
H28 H 0.7206 0.1800 1.0342 0.052 Uiso 1 1 calc R U . . .
C29 C 0.5274(5) 0.2027(3) 0.9653(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.5217 0.2637 1.0006 0.047 Uiso 1 1 calc R U . . .
C30 C 0.4119(4) 0.1655(3) 0.8911(2) 0.0337(8) Uani 1 1 d . . . . .
P1 P 0.02419(11) 0.68262(8) 0.78909(7) 0.0416(3) Uani 1 1 d . . . . .
F1 F 0.0754(3) 0.7371(2) 0.70428(16) 0.0680(7) Uani 1 1 d . . . . .
F2 F -0.1629(3) 0.6811(2) 0.76166(18) 0.0666(7) Uani 1 1 d . . . . .
F3 F -0.0258(4) 0.6298(2) 0.87361(17) 0.0762(8) Uani 1 1 d . . . . .
F4 F 0.2099(3) 0.6821(2) 0.81494(19) 0.0729(8) Uani 1 1 d . . . . .
F5 F 0.0702(3) 0.8104(2) 0.83324(17) 0.0676(7) Uani 1 1 d . . . . .
F6 F -0.0228(3) 0.5549(2) 0.74478(18) 0.0737(8) Uani 1 1 d . . . . .
O3 O 0.5620(18) -0.0068(16) 0.4764(8) 0.167(5) Uani 0.5 1 d D U P A -1
H3B H 0.4687 -0.0049 0.5068 0.250 Uiso 0.5 1 d R U P A -1
C31 C 0.581(3) 0.0707(19) 0.4212(15) 0.201(10) Uani 0.5 1 d D U P A -1
H31A H 0.6915 0.1295 0.4223 0.301 Uiso 0.5 1 d R U P A -1
H31B H 0.4957 0.1100 0.4220 0.301 Uiso 0.5 1 d R U P A -1
H31C H 0.5552 0.0189 0.3698 0.301 Uiso 0.5 1 d R U P A -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
O2 Mn1 O1 178.45(11) . . ?
O2 Mn1 N1 92.28(11) . . ?
O1 Mn1 N1 86.19(11) . . ?
O2 Mn1 N4 86.75(10) . . ?
O1 Mn1 N4 93.98(11) . . ?
N1 Mn1 N4 110.52(11) . . ?
O2 Mn1 N2 86.57(11) . . ?
O1 Mn1 N2 93.14(11) . . ?
N1 Mn1 N2 86.72(11) . . ?
N4 Mn1 N2 161.74(11) . . ?
O2 Mn1 N3 94.62(12) . . ?
O1 Mn1 N3 86.81(11) . . ?
N1 Mn1 N3 163.92(11) . . ?
N4 Mn1 N3 84.40(11) . . ?
N2 Mn1 N3 79.23(11) . . ?
C1 O1 Mn1 124.2(2) . . ?
C30 O2 Mn1 124.3(2) . . ?
C11 N1 C12 118.1(3) . . ?
C11 N1 Mn1 121.9(2) . . ?
C12 N1 Mn1 119.4(2) . . ?
C14 N2 C15 113.0(3) . . ?
C14 N2 Mn1 115.6(2) . . ?
C15 N2 Mn1 106.8(2) . . ?
C14 N2 H2 107.0 . . ?
C15 N2 H2 107.0 . . ?
Mn1 N2 H2 107.0 . . ?
C17 N3 C16 112.5(3) . . ?
C17 N3 Mn1 114.8(2) . . ?
C16 N3 Mn1 106.9(2) . . ?
C17 N3 H3 107.4 . . ?
C16 N3 H3 107.4 . . ?
Mn1 N3 H3 107.4 . . ?
C20 N4 C19 117.7(3) . . ?
C20 N4 Mn1 122.5(2) . . ?
C19 N4 Mn1 119.2(2) . . ?
O1 C1 C10 123.3(3) . . ?
O1 C1 C2 117.1(3) . . ?
C10 C1 C2 119.6(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 C9 119.9(4) . . ?
C3 C4 C9 119.0(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 117.7(4) . . ?
C8 C9 C10 122.9(4) . . ?
C4 C9 C10 119.4(3) . . ?
C1 C10 C9 119.2(3) . . ?
C1 C10 C11 119.3(3) . . ?
C9 C10 C11 120.9(3) . . ?
N1 C11 C10 125.5(3) . . ?
N1 C11 H11 117.3 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 C13 111.1(3) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 115.5(3) . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N2 C14 C13 112.8(3) . . ?
N2 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C16 109.2(3) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 109.4(3) . . ?
N3 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
N3 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
N3 C17 C18 112.6(3) . . ?
N3 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 116.1(3) . . ?
C17 C18 H18A 108.3 . . ?
C19 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
C19 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
N4 C19 C18 111.4(3) . . ?
N4 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
N4 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 C21 125.4(3) . . ?
N4 C20 H20 117.3 . . ?
C21 C20 H20 117.3 . . ?
C30 C21 C22 118.9(3) . . ?
C30 C21 C20 120.1(3) . . ?
C22 C21 C20 120.8(3) . . ?
C27 C22 C23 117.2(3) . . ?
C27 C22 C21 119.8(3) . . ?
C23 C22 C21 123.0(3) . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.6(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C26 C25 C24 118.8(4) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 119.9(3) . . ?
C26 C27 C28 121.3(3) . . ?
C22 C27 C28 118.8(3) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
O2 C30 C21 123.2(3) . . ?
O2 C30 C29 117.3(3) . . ?
C21 C30 C29 119.4(3) . . ?
F3 P1 F4 90.03(16) . . ?
F3 P1 F6 89.95(16) . . ?
F4 P1 F6 89.76(14) . . ?
F3 P1 F5 90.07(16) . . ?
F4 P1 F5 90.56(15) . . ?
F6 P1 F5 179.68(16) . . ?
F3 P1 F2 90.38(16) . . ?
F4 P1 F2 178.82(16) . . ?
F6 P1 F2 89.13(14) . . ?
F5 P1 F2 90.54(14) . . ?
F3 P1 F1 179.45(16) . . ?
F4 P1 F1 89.85(16) . . ?
F6 P1 F1 90.59(16) . . ?
F5 P1 F1 89.40(15) . . ?
F2 P1 F1 89.75(15) . . ?
C31 O3 H3B 109.1 . . ?
O3 C31 H31A 118.5 . . ?
O3 C31 H31B 110.6 . . ?
H31A C31 H31B 109.3 . . ?
O3 C31 H31C 99.5 . . ?
H31A C31 H31C 109.2 . . ?
H31B C31 H31C 109.1 . . ?
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 O2 1.860(2) . ?
Mn1 O1 1.865(2) . ?
Mn1 N1 2.082(3) . ?
Mn1 N4 2.095(3) . ?
Mn1 N2 2.227(3) . ?
Mn1 N3 2.247(3) . ?
O1 C1 1.330(4) . ?
O2 C30 1.326(4) . ?
N1 C11 1.279(5) . ?
N1 C12 1.464(4) . ?
N2 C14 1.466(5) . ?
N2 C15 1.477(5) . ?
N2 H2 0.9800 . ?
N3 C17 1.473(5) . ?
N3 C16 1.479(5) . ?
N3 H3 0.9800 . ?
N4 C20 1.280(4) . ?
N4 C19 1.469(4) . ?
C1 C10 1.398(5) . ?
C1 C2 1.408(5) . ?
C2 C3 1.350(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.408(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.405(6) . ?
C4 C9 1.413(5) . ?
C5 C6 1.351(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.392(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.439(5) . ?
C10 C11 1.442(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.522(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.511(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.497(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.510(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.445(5) . ?
C20 H20 0.9300 . ?
C21 C30 1.400(4) . ?
C21 C22 1.439(5) . ?
C22 C27 1.411(5) . ?
C22 C23 1.419(5) . ?
C23 C24 1.365(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.412(5) . ?
C28 C29 1.341(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.417(5) . ?
C29 H29 0.9300 . ?
P1 F3 1.579(3) . ?
P1 F4 1.584(2) . ?
P1 F6 1.589(2) . ?
P1 F5 1.589(2) . ?
P1 F2 1.592(2) . ?
P1 F1 1.593(3) . ?
O3 C31 1.310(16) . ?
O3 H3B 0.9832 . ?
C31 H31A 0.9876 . ?
C31 H31B 0.9790 . ?
C31 H31C 0.9804 . ?
