#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:23:41 +0300 (Tue, 05 May 2020) $
#$Revision: 251637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/36/7703640.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_7703640
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                91.492(13)
_cell_angle_beta                 96.673(12)
_cell_angle_gamma                108.444(12)
_cell_formula_units_Z            1
_cell_length_a                   8.475(5)
_cell_length_b                   12.071(6)
_cell_length_c                   15.976(9)
_cell_measurement_reflns_used    9366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.49
_cell_volume                     1536.5(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9828
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.127
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9412
_exptl_absorpt_correction_T_min  0.9301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_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         1.232
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0159(18)
_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   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5385
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+0.9812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4484
_reflns_number_total             5406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04882k2.cif
_cod_data_source_block           222
_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               7703640
_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 0.22308(5) 0.26033(3) 0.76976(2) 0.02021(15) Uani 1 1 d . . . . .
O1 O 0.1585(2) 0.30402(15) 0.66342(11) 0.0245(4) Uani 1 1 d . . . . .
O2 O 0.2935(2) 0.22041(14) 0.87610(10) 0.0230(4) Uani 1 1 d . . . . .
N1 N 0.4607(3) 0.37902(17) 0.76074(13) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.1698(3) 0.40615(18) 0.83708(14) 0.0258(5) Uani 1 1 d . . . . .
H2 H 0.1514 0.4605 0.7936 0.031 Uiso 1 1 calc R U . . .
N3 N -0.0525(3) 0.17848(18) 0.77830(14) 0.0274(5) Uani 1 1 d . . . . .
H3 H -0.0634 0.1250 0.8256 0.033 Uiso 1 1 calc R U . . .
N4 N 0.2096(3) 0.09234(17) 0.72503(13) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.2483(3) 0.3110(2) 0.59945(16) 0.0226(5) Uani 1 1 d . . . . .
C2 C 0.1564(3) 0.2812(2) 0.51740(17) 0.0291(6) Uani 1 1 d . . . . .
H2A H 0.0373 0.2570 0.5110 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2361(4) 0.2869(2) 0.44805(17) 0.0316(6) Uani 1 1 d . . . . .
H3A H 0.1720 0.2671 0.3938 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4135(4) 0.3217(2) 0.45509(17) 0.0288(6) Uani 1 1 d . . . . .
C5 C 0.4960(4) 0.3252(3) 0.38228(18) 0.0383(7) Uani 1 1 d . . . . .
H5 H 0.4314 0.3039 0.3282 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6663(4) 0.3586(3) 0.3889(2) 0.0437(8) Uani 1 1 d . . . . .
H6 H 0.7200 0.3613 0.3396 0.052 Uiso 1 1 calc R U . . .
C7 C 0.7623(4) 0.3889(3) 0.4685(2) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.8811 0.4115 0.4728 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6874(4) 0.3865(2) 0.54029(19) 0.0351(7) Uani 1 1 d . . . . .
H8 H 0.7548 0.4070 0.5937 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5105(3) 0.3538(2) 0.53572(16) 0.0253(6) Uani 1 1 d . . . . .
C10 C 0.4240(3) 0.3497(2) 0.60888(16) 0.0229(5) Uani 1 1 d . . . . .
C11 C 0.5171(3) 0.3997(2) 0.68999(16) 0.0232(5) Uani 1 1 d . . . . .
H11 H 0.6281 0.4516 0.6908 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5586(3) 0.4521(2) 0.83599(16) 0.0265(6) Uani 1 1 d . . . . .
H12A H 0.6705 0.4989 0.8224 0.032 Uiso 1 1 calc R U . . .
H12B H 0.5749 0.4015 0.8817 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4672(4) 0.5345(2) 0.86610(17) 0.0306(6) Uani 1 1 d . . . . .
H13A H 0.5447 0.5920 0.9098 0.037 Uiso 1 1 calc R U . . .
H13B H 0.4417 0.5786 0.8178 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3060(4) 0.4761(2) 0.90197(17) 0.0304(6) Uani 1 1 d . . . . .
H14A H 0.3274 0.4245 0.9460 0.036 Uiso 1 1 calc R U . . .
H14B H 0.2696 0.5368 0.9292 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0086(4) 0.3545(2) 0.87044(18) 0.0314(6) Uani 1 1 d . . . . .
H15A H -0.0342 0.4174 0.8887 0.038 Uiso 1 1 calc R U . . .
H15B H 0.0253 0.3100 0.9200 0.038 Uiso 1 1 calc R U . . .
C16 C -0.1159(4) 0.2744(2) 0.80252(19) 0.0310(6) Uani 1 1 d . . . . .
H16A H -0.2256 0.2415 0.8235 0.037 Uiso 1 1 calc R U . . .
H16B H -0.1318 0.3187 0.7527 0.037 Uiso 1 1 calc R U . . .
C17 C -0.1513(4) 0.1088(2) 0.70168(19) 0.0317(6) Uani 1 1 d . . . . .
H17A H -0.1389 0.1590 0.6533 0.038 Uiso 1 1 calc R U . . .
H17B H -0.2714 0.0813 0.7096 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0966(3) 0.0035(2) 0.68149(18) 0.0312(6) Uani 1 1 d . . . . .
H18A H -0.1787 -0.0464 0.6355 0.037 Uiso 1 1 calc R U . . .
H18B H -0.1017 -0.0428 0.7319 0.037 Uiso 1 1 calc R U . . .
C19 C 0.0783(3) 0.0308(2) 0.65519(16) 0.0269(6) Uani 1 1 d . . . . .
H19A H 0.0960 -0.0431 0.6374 0.032 Uiso 1 1 calc R U . . .
H19B H 0.0871 0.0801 0.6063 0.032 Uiso 1 1 calc R U . . .
C20 C 0.2977(3) 0.0345(2) 0.76217(15) 0.0212(5) Uani 1 1 d . . . . .
H20 H 0.2825 -0.0418 0.7385 0.025 Uiso 1 1 calc R U . . .
C21 C 0.4178(3) 0.07605(19) 0.83693(15) 0.0204(5) Uani 1 1 d . . . . .
C22 C 0.5397(3) 0.0178(2) 0.86225(16) 0.0212(5) Uani 1 1 d . . . . .
C23 C 0.5489(3) -0.0816(2) 0.81540(17) 0.0264(6) Uani 1 1 d . . . . .
H23 H 0.4735 -0.1117 0.7652 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6656(4) -0.1341(2) 0.84228(18) 0.0309(6) Uani 1 1 d . . . . .
H24 H 0.6681 -0.2012 0.8107 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7810(4) -0.0916(2) 0.91486(19) 0.0333(6) Uani 1 1 d . . . . .
H25 H 0.8619 -0.1287 0.9320 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7758(3) 0.0040(2) 0.96078(18) 0.0301(6) Uani 1 1 d . . . . .
H26 H 0.8541 0.0335 1.0101 0.036 Uiso 1 1 calc R U . . .
C27 C 0.6557(3) 0.0597(2) 0.93603(16) 0.0243(5) Uani 1 1 d . . . . .
C28 C 0.6446(3) 0.1550(2) 0.98663(16) 0.0267(6) Uani 1 1 d . . . . .
H28 H 0.7225 0.1839 1.0362 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5249(3) 0.2051(2) 0.96529(16) 0.0251(6) Uani 1 1 d . . . . .
H29 H 0.5181 0.2670 1.0012 0.030 Uiso 1 1 calc R U . . .
C30 C 0.4090(3) 0.1674(2) 0.89041(15) 0.0209(5) Uani 1 1 d . . . . .
P1 P 0.02367(8) 0.68730(5) 0.79119(4) 0.02415(19) Uani 1 1 d . . . . .
F1 F 0.0767(2) 0.74392(14) 0.70532(10) 0.0360(4) Uani 1 1 d . . . . .
F2 F -0.1651(2) 0.68623(14) 0.76382(11) 0.0360(4) Uani 1 1 d . . . . .
F3 F -0.0288(2) 0.63078(15) 0.87713(11) 0.0408(4) Uani 1 1 d . . . . .
F4 F 0.2110(2) 0.68598(15) 0.81731(11) 0.0397(4) Uani 1 1 d . . . . .
F5 F 0.0708(2) 0.81508(13) 0.83632(11) 0.0372(4) Uani 1 1 d . . . . .
F6 F -0.0245(2) 0.55848(13) 0.74536(11) 0.0390(4) Uani 1 1 d . . . . .
O3 O 0.5686(9) 0.0016(7) 0.4729(4) 0.088(2) Uani 0.5 1 d D U P A -1
H3B H 0.4753 0.0035 0.5033 0.131 Uiso 0.5 1 d R U P A -1
C31 C 0.5674(14) 0.0630(9) 0.4061(6) 0.088(3) Uani 0.5 1 d D U P A -1
H31A H 0.6783 0.1217 0.4072 0.132 Uiso 0.5 1 d R U P A -1
H31B H 0.4825 0.1023 0.4069 0.132 Uiso 0.5 1 d R U P A -1
H31C H 0.5420 0.0111 0.3547 0.132 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 178.30(8) . . ?
O2 Mn1 N1 92.21(9) . . ?
O1 Mn1 N1 86.12(8) . . ?
O2 Mn1 N4 86.87(8) . . ?
O1 Mn1 N4 94.00(8) . . ?
N1 Mn1 N4 110.05(9) . . ?
O2 Mn1 N2 86.43(8) . . ?
O1 Mn1 N2 93.15(8) . . ?
N1 Mn1 N2 86.95(9) . . ?
N4 Mn1 N2 161.95(9) . . ?
O2 Mn1 N3 94.90(9) . . ?
O1 Mn1 N3 86.63(8) . . ?
N1 Mn1 N3 163.97(8) . . ?
N4 Mn1 N3 84.71(8) . . ?
N2 Mn1 N3 79.19(8) . . ?
C1 O1 Mn1 123.03(16) . . ?
C30 O2 Mn1 123.64(15) . . ?
C11 N1 C12 117.9(2) . . ?
C11 N1 Mn1 122.13(17) . . ?
C12 N1 Mn1 119.48(17) . . ?
C14 N2 C15 113.2(2) . . ?
C14 N2 Mn1 115.08(16) . . ?
C15 N2 Mn1 106.84(15) . . ?
C14 N2 H2 107.1 . . ?
C15 N2 H2 107.1 . . ?
Mn1 N2 H2 107.1 . . ?
C17 N3 C16 112.3(2) . . ?
C17 N3 Mn1 114.77(17) . . ?
C16 N3 Mn1 106.92(16) . . ?
C17 N3 H3 107.5 . . ?
C16 N3 H3 107.5 . . ?
Mn1 N3 H3 107.5 . . ?
C20 N4 C19 117.7(2) . . ?
C20 N4 Mn1 122.60(16) . . ?
C19 N4 Mn1 119.18(15) . . ?
O1 C1 C10 124.0(2) . . ?
O1 C1 C2 116.4(2) . . ?
C10 C1 C2 119.6(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 121.2(2) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 C9 119.8(3) . . ?
C3 C4 C5 120.8(3) . . ?
C9 C4 C5 119.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.1(2) . . ?
C8 C9 C10 123.4(2) . . ?
C4 C9 C10 118.4(2) . . ?
C1 C10 C9 120.0(2) . . ?
C1 C10 C11 119.4(2) . . ?
C9 C10 C11 120.1(2) . . ?
N1 C11 C10 124.7(2) . . ?
N1 C11 H11 117.7 . . ?
C10 C11 H11 117.7 . . ?
N1 C12 C13 110.4(2) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C12 115.8(2) . . ?
C14 C13 H13A 108.3 . . ?
C12 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
C12 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 C13 112.7(2) . . ?
N2 C14 H14A 109.1 . . ?
C13 C14 H14A 109.0 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C16 109.2(2) . . ?
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 109.0(2) . . ?
N3 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N3 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N3 C17 C18 112.3(2) . . ?
N3 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
N3 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 116.0(2) . . ?
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(2) . . ?
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 125.1(2) . . ?
N4 C20 H20 117.4 . . ?
C21 C20 H20 117.4 . . ?
C30 C21 C20 120.2(2) . . ?
C30 C21 C22 118.8(2) . . ?
C20 C21 C22 120.8(2) . . ?
C27 C22 C23 117.5(2) . . ?
C27 C22 C21 119.8(2) . . ?
C23 C22 C21 122.7(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.8(2) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 C28 120.8(2) . . ?
C22 C27 C28 119.0(2) . . ?
C29 C28 C27 121.0(2) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
O2 C30 C21 123.4(2) . . ?
O2 C30 C29 116.9(2) . . ?
C21 C30 C29 119.7(2) . . ?
F5 P1 F3 90.13(10) . . ?
F5 P1 F1 89.83(10) . . ?
F3 P1 F1 179.84(10) . . ?
F5 P1 F4 90.70(9) . . ?
F3 P1 F4 90.12(10) . . ?
F1 P1 F4 89.72(10) . . ?
F5 P1 F2 90.44(9) . . ?
F3 P1 F2 90.05(10) . . ?
F1 P1 F2 90.11(10) . . ?
F4 P1 F2 178.85(9) . . ?
F5 P1 F6 179.73(10) . . ?
F3 P1 F6 89.99(10) . . ?
F1 P1 F6 90.04(10) . . ?
F4 P1 F6 89.54(9) . . ?
F2 P1 F6 89.32(9) . . ?
C31 O3 H3B 108.7 . . ?
O3 C31 H31A 108.7 . . ?
O3 C31 H31B 109.9 . . ?
H31A C31 H31B 109.5 . . ?
O3 C31 H31C 109.7 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 O2 1.8609(19) . ?
Mn1 O1 1.8649(19) . ?
Mn1 N1 2.093(2) . ?
Mn1 N4 2.096(2) . ?
Mn1 N2 2.231(2) . ?
Mn1 N3 2.252(3) . ?
O1 C1 1.333(3) . ?
O2 C30 1.332(3) . ?
N1 C11 1.278(3) . ?
N1 C12 1.470(3) . ?
N2 C14 1.477(3) . ?
N2 C15 1.479(4) . ?
N2 H2 1.0000 . ?
N3 C17 1.473(3) . ?
N3 C16 1.483(3) . ?
N3 H3 1.0000 . ?
N4 C20 1.283(3) . ?
N4 C19 1.477(3) . ?
C1 C10 1.401(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.356(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.417(4) . ?
C3 H3A 0.9500 . ?
C4 C9 1.418(4) . ?
C4 C5 1.420(4) . ?
C5 C6 1.361(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.444(4) . ?
C10 C11 1.444(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.539(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.442(3) . ?
C20 H20 0.9500 . ?
C21 C30 1.403(3) . ?
C21 C22 1.449(3) . ?
C22 C27 1.413(4) . ?
C22 C23 1.426(3) . ?
C23 C24 1.369(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.367(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.413(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.422(4) . ?
C28 C29 1.354(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(4) . ?
C29 H29 0.9500 . ?
P1 F5 1.5950(17) . ?
P1 F3 1.596(2) . ?
P1 F1 1.5966(19) . ?
P1 F4 1.5992(19) . ?
P1 F2 1.6049(18) . ?
P1 F6 1.6094(17) . ?
O3 C31 1.316(10) . ?
O3 H3B 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
