#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:29:41 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259706 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705912.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_7705912
loop_
_publ_author_name
'Kadilenko, E. M.'
'Gritsan, N. P.'
'Tretyakov, E. V.'
'Fokin, S. V.'
'Romanenko, G. V.'
'Bogomyakov, A. S.'
'Gorbunov, D. E.'
'Schollmeyer, D.'
'Baumgarten, M.'
'Ovcharenko, V. I.'
_publ_section_title
;
 A black-box approach to the construction of metal-radical multispin
 systems and analysis of their magnetic properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16916
_journal_page_last               16927
_journal_paper_doi               10.1039/d0dt03184d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C51 H60 F18 Mn2 N10 O16.75'
_chemical_formula_weight         1532.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-27 deposited with the CCDC.	2020-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.891(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0130(7)
_cell_length_b                   17.0860(6)
_cell_length_c                   30.3310(15)
_cell_measurement_reflns_used    23672
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.21
_cell_volume                     6599.1(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Mercury
_computing_publication_material  Publcif
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            18863
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_min         2.602
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       plate
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0663
_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)+(0.0512P)²+29.5184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5393
_reflns_number_total             8096
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03184d2.cif
_cod_data_source_block           dr12
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7705912
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.915
_shelx_estimated_absorpt_t_max   0.966
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.58101(5) 0.48244(3) 0.60605(2) 0.04203(16) Uani 1 1 d . . . . .
O3 O 0.6241(3) 0.37750(18) 0.64379(9) 0.0691(10) Uani 1 1 d . . . . .
C1 C 0.6391(7) 0.2829(4) 0.70033(19) 0.090(2) Uani 1 1 d . . . . .
F1 F 0.7329(4) 0.2530(2) 0.69756(12) 0.1142(14) Uani 1 1 d . . . . .
F2 F 0.5710(4) 0.2387(2) 0.67339(17) 0.1306(16) Uani 1 1 d . . . . .
F3 F 0.647(3) 0.2751(15) 0.7440(5) 0.138(9) Uani 0.55 1 d . . P A 1
F3A F 0.606(4) 0.269(2) 0.7372(9) 0.182(14) Uani 0.45 1 d . . P A 2
C2 C 0.6330(4) 0.3688(3) 0.68521(15) 0.0674(14) Uani 1 1 d . . . . .
C4 C 0.6428(5) 0.4259(3) 0.71823(16) 0.0826(18) Uani 1 1 d . . . . .
H4 H 0.649563 0.410625 0.748803 0.099 Uiso 1 1 calc R U . . .
C5 C 0.6430(4) 0.5048(3) 0.70780(15) 0.0707(15) Uani 1 1 d . . . . .
C7 C 0.6627(7) 0.5631(4) 0.7468(2) 0.107(3) Uani 1 1 d . . . . .
F4 F 0.6166(12) 0.6284(6) 0.7387(4) 0.088(3) Uani 0.59(2) 1 d . . P B 1
F5 F 0.6931(19) 0.5460(8) 0.7835(3) 0.156(11) Uani 0.59(2) 1 d . . P B 1
F6 F 0.7676(12) 0.6052(11) 0.7407(7) 0.196(8) Uani 0.59(2) 1 d . . P B 1
F4A F 0.593(3) 0.6123(18) 0.7430(9) 0.209(15) Uani 0.41(2) 1 d . . P B 2
F5A F 0.5986(15) 0.5281(7) 0.7823(4) 0.093(5) Uani 0.41(2) 1 d . . P B 2
F6A F 0.7494(11) 0.5605(15) 0.7693(6) 0.115(8) Uani 0.41(2) 1 d . . P B 2
O6 O 0.6309(2) 0.53591(18) 0.66974(10) 0.0622(8) Uani 1 1 d . . . . .
O32 O 0.3865(3) 0.34045(18) 0.57512(11) 0.0619(8) Uani 1 1 d . . . . .
O34 O 0.4230(2) 0.45553(16) 0.61022(9) 0.0511(7) Uani 1 1 d . . . . .
C33 C 0.3739(3) 0.3929(2) 0.60147(14) 0.0510(9) Uani 1 1 d . . . . .
C35 C 0.2887(4) 0.3763(3) 0.62903(17) 0.0712(15) Uani 1 1 d D . . . .
F7 F 0.2510(10) 0.4374(5) 0.6442(5) 0.123(5) Uani 0.71(3) 1 d D . P C 1
F8 F 0.3259(10) 0.3338(7) 0.6634(4) 0.122(4) Uani 0.71(3) 1 d D . P C 1
F9 F 0.2092(7) 0.3379(7) 0.6068(3) 0.103(3) Uani 0.71(3) 1 d D . P C 1
F9A F 0.231(2) 0.4372(15) 0.6321(14) 0.121(11) Uani 0.29(3) 1 d D . P C 2
F8A F 0.231(3) 0.3188(19) 0.6112(14) 0.24(3) Uani 0.29(3) 1 d D . P C 2
F7A F 0.339(3) 0.357(3) 0.6693(7) 0.21(2) Uani 0.29(3) 1 d D . P C 2
C8 C 0.6438(3) 0.3928(2) 0.47064(11) 0.0352(7) Uani 1 1 d . . . . .
N9 N 0.5668(2) 0.38201(16) 0.43461(9) 0.0347(6) Uani 1 1 d . . . . .
O13 O 0.47404(18) 0.41255(14) 0.42869(8) 0.0378(5) Uani 1 1 d . . . . .
C10 C 0.5939(3) 0.3186(2) 0.40451(12) 0.0424(8) Uani 1 1 d . . . . .
C14 C 0.5503(4) 0.3380(3) 0.35545(13) 0.0556(11) Uani 1 1 d . . . . .
H14A H 0.473433 0.336468 0.349603 0.083 Uiso 1 1 calc R U . . .
H14B H 0.575917 0.299674 0.336234 0.083 Uiso 1 1 calc R U . . .
H14C H 0.573466 0.390525 0.348807 0.083 Uiso 1 1 calc R U . . .
C15 C 0.5442(3) 0.2446(2) 0.41837(15) 0.0545(10) Uani 1 1 d . . . . .
H15A H 0.576318 0.231718 0.449663 0.082 Uiso 1 1 calc R U . . .
H15B H 0.555445 0.201328 0.398685 0.082 Uiso 1 1 calc R U . . .
H15C H 0.468620 0.252926 0.415713 0.082 Uiso 1 1 calc R U . . .
C11 C 0.7168(3) 0.3203(2) 0.41860(12) 0.0435(8) Uani 1 1 d . . . . .
C16 C 0.7679(4) 0.3775(3) 0.39170(14) 0.0558(10) Uani 1 1 d . . . . .
H16A H 0.732562 0.428326 0.390690 0.084 Uiso 1 1 calc R U . . .
H16B H 0.762174 0.357689 0.360966 0.084 Uiso 1 1 calc R U . . .
H16C H 0.842198 0.383641 0.406007 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7688(4) 0.2405(3) 0.42082(15) 0.0573(11) Uani 1 1 d . . . . .
H17A H 0.844714 0.246298 0.431682 0.086 Uiso 1 1 calc R U . . .
H17B H 0.754987 0.216905 0.390724 0.086 Uiso 1 1 calc R U . . .
H17C H 0.740259 0.206698 0.441505 0.086 Uiso 1 1 calc R U . . .
N12 N 0.7305(2) 0.35367(19) 0.46521(10) 0.0405(7) Uani 1 1 d . . . . .
O18 O 0.8167(2) 0.35233(18) 0.49385(9) 0.0528(7) Uani 1 1 d . . . . .
C19 C 0.6375(2) 0.43482(19) 0.51200(11) 0.0340(7) Uani 1 1 d . . . . .
N20 N 0.5689(2) 0.41853(16) 0.53590(9) 0.0347(6) Uani 1 1 d . . . . .
O21 O 0.50186(19) 0.36016(14) 0.51921(8) 0.0403(5) Uani 1 1 d . . . . .
H21 H 0.475209 0.349553 0.546188 0.12(2) Uiso 1 1 d R . . . .
C22 C 0.7166(3) 0.4923(2) 0.53245(12) 0.0377(7) Uani 1 1 d . . . . .
N23 N 0.7818(3) 0.5303(2) 0.50969(12) 0.0524(8) Uani 1 1 d . . . . .
O27 O 0.7824(3) 0.5219(2) 0.46857(11) 0.0732(10) Uani 1 1 d . . . . .
C24A C 0.8337(8) 0.5982(6) 0.5395(3) 0.070(2) Uani 0.625(7) 1 d . . P D 1
C28A C 0.938(2) 0.6162(15) 0.5269(11) 0.154(11) Uani 0.625(7) 1 d . . P D 1
H28A H 0.925910 0.634976 0.495712 0.231 Uiso 0.625(7) 1 calc R U P D 1
H28B H 0.974929 0.656618 0.547074 0.231 Uiso 0.625(7) 1 calc R U P D 1
H28C H 0.981024 0.568604 0.529749 0.231 Uiso 0.625(7) 1 calc R U P D 1
C29A C 0.7630(8) 0.6712(5) 0.5276(3) 0.084(3) Uani 0.625(7) 1 d . . P D 1
H29A H 0.797061 0.716588 0.544220 0.126 Uiso 0.625(7) 1 calc R U P D 1
H29B H 0.695078 0.661861 0.535779 0.126 Uiso 0.625(7) 1 calc R U P D 1
H29C H 0.752165 0.681413 0.495130 0.126 Uiso 0.625(7) 1 calc R U P D 1
C25A C 0.8304(14) 0.5687(10) 0.5851(7) 0.080(6) Uani 0.625(7) 1 d D . P D 1
C30A C 0.8123(13) 0.6270(8) 0.6208(4) 0.132(6) Uani 0.625(7) 1 d D . P D 1
H30A H 0.744589 0.653184 0.610492 0.198 Uiso 0.625(7) 1 calc R U P D 1
H30B H 0.868660 0.666030 0.625739 0.198 Uiso 0.625(7) 1 calc R U P D 1
H30C H 0.811942 0.599179 0.648986 0.198 Uiso 0.625(7) 1 calc R U P D 1
C31A C 0.9201(11) 0.5115(9) 0.6067(6) 0.158(8) Uani 0.625(7) 1 d . . P D 1
H31A H 0.978342 0.541349 0.624626 0.236 Uiso 0.625(7) 1 calc R U P D 1
H31B H 0.944924 0.483014 0.582849 0.236 Uiso 0.625(7) 1 calc R U P D 1
H31C H 0.893375 0.474227 0.626156 0.236 Uiso 0.625(7) 1 calc R U P D 1
N26A N 0.7192(5) 0.5124(6) 0.5740(3) 0.0361(13) Uani 0.625(7) 1 d . . P D 1
C24B C 0.8718(9) 0.5621(8) 0.5455(5) 0.049(3) Uani 0.375(7) 1 d . . P D 2
C29B C 0.9581(9) 0.5020(8) 0.5598(6) 0.073(5) Uani 0.375(7) 1 d . . P D 2
H29D H 1.012715 0.523935 0.583723 0.110 Uiso 0.375(7) 1 calc R U P D 2
H29E H 0.988701 0.488136 0.533898 0.110 Uiso 0.375(7) 1 calc R U P D 2
H29F H 0.928603 0.454979 0.570993 0.110 Uiso 0.375(7) 1 calc R U P D 2
C28B C 0.914(3) 0.6331(16) 0.5276(11) 0.077(8) Uani 0.375(7) 1 d . . P D 2
H28D H 0.971762 0.654235 0.550252 0.115 Uiso 0.375(7) 1 calc R U P D 2
H28E H 0.939240 0.619644 0.500284 0.115 Uiso 0.375(7) 1 calc R U P D 2
H28F H 0.857993 0.672405 0.520250 0.115 Uiso 0.375(7) 1 calc R U P D 2
C25B C 0.8031(16) 0.5750(14) 0.5823(10) 0.051(6) Uani 0.375(7) 1 d D . P D 2
C30B C 0.7487(8) 0.6552(6) 0.5768(5) 0.063(4) Uani 0.375(7) 1 d D . P D 2
H30D H 0.700603 0.657784 0.547362 0.094 Uiso 0.375(7) 1 calc R U P D 2
H30E H 0.801768 0.696507 0.578759 0.094 Uiso 0.375(7) 1 calc R U P D 2
H30F H 0.709171 0.662562 0.600690 0.094 Uiso 0.375(7) 1 calc R U P D 2
C31B C 0.8669(11) 0.5737(13) 0.6306(5) 0.087(6) Uani 0.375(7) 1 d . . P D 2
H31D H 0.825304 0.596467 0.650894 0.130 Uiso 0.375(7) 1 calc R U P D 2
H31E H 0.931418 0.604147 0.632338 0.130 Uiso 0.375(7) 1 calc R U P D 2
H31F H 0.885031 0.519475 0.639621 0.130 Uiso 0.375(7) 1 calc R U P D 2
N26B N 0.7544(8) 0.5153(11) 0.5742(6) 0.0361(13) Uani 0.375(7) 1 d . . P D 2
O1X O 0.7288(8) 0.4860(7) 0.6066(4) 0.086(4) Uani 0.375(7) 1 d . . P D 2
C1L C 0.5555(8) 0.8539(6) 0.7227(4) 0.141(3) Uani 1 1 d . . . . .
H1L H 0.593171 0.826131 0.703986 0.170 Uiso 1 1 calc R U . . .
C2L C 0.5545(7) 0.9351(7) 0.7234(3) 0.142(3) Uani 1 1 d . . . . .
H2L H 0.592664 0.963097 0.704946 0.170 Uiso 1 1 calc R U . . .
C3L C 0.500000 0.9758(7) 0.750000 0.110(4) Uani 1 2 d S T P . .
C6L C 0.500000 0.8148(8) 0.750000 0.126(4) Uani 1 2 d S T P . .
H6L H 0.500002 0.759183 0.749999 0.151 Uiso 1 2 calc R U P . .
C7L C 0.500000 1.0629(10) 0.750000 0.183(7) Uani 1 2 d S T P . .
H7L1 H 0.542723 1.082060 0.729155 0.274 Uiso 0.5 1 calc R U P . .
H7L2 H 0.427848 1.082060 0.740399 0.274 Uiso 0.5 1 calc R U P . .
H7L3 H 0.529430 1.082061 0.780446 0.274 Uiso 0.5 1 calc R U P . .
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'
F F 0.0171 0.0103 '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
O1X Mn1 O6 81.9(3) . . ?
O6 Mn1 O13 95.55(11) . 5_666 ?
O1X Mn1 O34 168.7(4) . . ?
O6 Mn1 O34 99.05(12) . . ?
O13 Mn1 O34 88.90(10) 5_666 . ?
O1X Mn1 O3 82.5(4) . . ?
O6 Mn1 O3 82.88(12) . . ?
O13 Mn1 O3 174.74(12) 5_666 . ?
O34 Mn1 O3 86.39(13) . . ?
O6 Mn1 N26A 99.9(2) . . ?
O13 Mn1 N26A 79.3(3) 5_666 . ?
O34 Mn1 N26A 158.5(2) . . ?
O3 Mn1 N26A 105.9(3) . . ?
O1X Mn1 N20 84.5(3) . . ?
O6 Mn1 N20 166.25(11) . . ?
O13 Mn1 N20 89.45(9) 5_666 . ?
O34 Mn1 N20 93.84(10) . . ?
O3 Mn1 N20 93.21(10) . . ?
N26A Mn1 N20 68.4(2) . . ?
C2 O3 Mn1 126.8(3) . . ?
F2 C1 F3 118.1(15) . . ?
F2 C1 F1 104.4(5) . . ?
F3 C1 F1 98.2(14) . . ?
F2 C1 F3A 98(2) . . ?
F1 C1 F3A 116.8(18) . . ?
F2 C1 C2 112.1(5) . . ?
F3 C1 C2 112.7(12) . . ?
F1 C1 C2 109.7(6) . . ?
F3A C1 C2 114.9(16) . . ?
O3 C2 C4 128.3(5) . . ?
O3 C2 C1 113.8(4) . . ?
C4 C2 C1 117.8(4) . . ?
C5 C4 C2 121.7(4) . . ?
C5 C4 H4 119.2 . . ?
C2 C4 H4 119.2 . . ?
O6 C5 C4 128.3(4) . . ?
O6 C5 C7 114.0(5) . . ?
C4 C5 C7 117.8(5) . . ?
F5 C7 F4 118.2(9) . . ?
F6A C7 F4A 132.5(18) . . ?
F5 C7 C5 123.9(8) . . ?
F6A C7 C5 114.0(8) . . ?
F4 C7 C5 115.2(6) . . ?
F4A C7 C5 111.8(12) . . ?
F5 C7 F6 95.5(12) . . ?
F4 C7 F6 87.8(11) . . ?
C5 C7 F6 102.4(7) . . ?
F6A C7 F5A 99.4(13) . . ?
F4A C7 F5A 81(2) . . ?
C5 C7 F5A 104.4(7) . . ?
C5 O6 Mn1 128.0(3) . . ?
C33 O34 Mn1 129.0(3) . . ?
O32 C33 O34 129.2(4) . . ?
O32 C33 C35 115.0(4) . . ?
O34 C33 C35 115.8(4) . . ?
F8 C35 F7 106.2(7) . . ?
F8 C35 F9 105.3(7) . . ?
F7 C35 F9 106.0(7) . . ?
F8A C35 F7A 109.7(14) . . ?
F8A C35 F9A 110.4(14) . . ?
F7A C35 F9A 108.8(13) . . ?
F8A C35 C33 109.5(14) . . ?
F8 C35 C33 110.6(7) . . ?
F7 C35 C33 114.6(6) . . ?
F9 C35 C33 113.5(6) . . ?
F7A C35 C33 105.9(16) . . ?
F9A C35 C33 112.4(13) . . ?
N9 C8 N12 109.7(3) . . ?
N9 C8 C19 127.2(3) . . ?
N12 C8 C19 122.9(3) . . ?
O13 N9 C8 125.4(3) . . ?
O13 N9 C10 122.3(3) . . ?
C8 N9 C10 111.5(3) . . ?
N9 O13 Mn1 128.2(2) . 5_666 ?
N9 C10 C14 110.6(3) . . ?
N9 C10 C15 105.4(3) . . ?
C14 C10 C15 111.0(4) . . ?
N9 C10 C11 100.1(3) . . ?
C14 C10 C11 114.7(3) . . ?
C15 C10 C11 114.1(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N12 C11 C16 106.4(3) . . ?
N12 C11 C17 109.5(3) . . ?
C16 C11 C17 111.3(3) . . ?
N12 C11 C10 100.4(3) . . ?
C16 C11 C10 113.7(3) . . ?
C17 C11 C10 114.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O18 N12 C8 124.6(3) . . ?
O18 N12 C11 123.7(3) . . ?
C8 N12 C11 111.3(3) . . ?
N20 C19 C8 122.9(3) . . ?
N20 C19 C22 114.5(3) . . ?
C8 C19 C22 122.2(3) . . ?
C19 N20 O21 114.6(3) . . ?
C19 N20 Mn1 118.6(2) . . ?
O21 N20 Mn1 126.51(19) . . ?
N20 O21 H21 97.9 . . ?
N26A C22 N23 118.0(4) . . ?
N26B C22 N23 101.3(7) . . ?
N26A C22 C19 117.6(4) . . ?
N26B C22 C19 134.2(7) . . ?
N23 C22 C19 124.2(3) . . ?
O27 N23 C22 125.5(3) . . ?
O27 N23 C24B 125.9(6) . . ?
C22 N23 C24B 106.0(6) . . ?
O27 N23 C24A 125.2(5) . . ?
C22 N23 C24A 107.8(5) . . ?
C25A C24A C28A 120.2(17) . . ?
C25A C24A N23 101.4(9) . . ?
C28A C24A N23 108.2(13) . . ?
C25A C24A C29A 111.2(11) . . ?
C28A C24A C29A 107.4(14) . . ?
N23 C24A C29A 107.6(6) . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C24A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C24A C25A C30A 118.7(14) . . ?
C24A C25A C31A 116.3(14) . . ?
C30A C25A C31A 108.8(16) . . ?
C24A C25A N26A 101.2(12) . . ?
C30A C25A N26A 104.9(12) . . ?
C31A C25A N26A 105.0(12) . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C25A C31A H31A 109.5 . . ?
C25A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C25A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C22 N26A C25A 101.0(8) . . ?
C22 N26A Mn1 119.4(4) . . ?
C25A N26A Mn1 139.0(8) . . ?
C28B C24B N23 108.5(18) . . ?
C28B C24B C29B 110.6(17) . . ?
N23 C24B C29B 112.2(10) . . ?
C28B C24B C25B 116.7(16) . . ?
N23 C24B C25B 95.2(12) . . ?
C29B C24B C25B 112.7(15) . . ?
C24B C29B H29D 109.5 . . ?
C24B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C24B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
N26B C25B C31B 110(2) . . ?
N26B C25B C30B 121.7(17) . . ?
C31B C25B C30B 105.4(18) . . ?
N26B C25B C24B 94.9(17) . . ?
C31B C25B C24B 113.5(15) . . ?
C30B C25B C24B 111.2(17) . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C25B C31B H31D 109.5 . . ?
C25B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C25B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O1X N26B C25B 114.0(19) . . ?
O1X N26B C22 123.0(13) . . ?
C25B N26B C22 121.9(19) . . ?
N26B O1X Mn1 116.7(9) . . ?
C6L C1L C2L 117.9(12) . . ?
C6L C1L H1L 121.0 . . ?
C2L C1L H1L 121.0 . . ?
C3L C2L C1L 121.6(11) . . ?
C3L C2L H2L 119.2 . . ?
C1L C2L H2L 119.2 . . ?
C2L C3L C2L 119.0(13) 2_656 . ?
C2L C3L C7L 120.5(7) 2_656 . ?
C2L C3L C7L 120.5(7) . . ?
C1L C6L C1L 122.0(14) . 2_656 ?
C1L C6L H6L 119.0 . . ?
C1L C6L H6L 119.0 2_656 . ?
C3L C7L H7L1 109.5 . . ?
C3L C7L H7L2 109.5 . . ?
H7L1 C7L H7L2 109.5 . . ?
C3L C7L H7L3 109.5 . . ?
H7L1 C7L H7L3 109.5 . . ?
H7L2 C7L H7L3 109.5 . . ?
C3L C7L H7L1 109.471(9) . 2_656 ?
H7L1 C7L H7L1 141.1 . 2_656 ?
H7L2 C7L H7L1 56.3 . 2_656 ?
H7L3 C7L H7L1 56.3 . 2_656 ?
C3L C7L H7L2 109.471(5) . 2_656 ?
H7L1 C7L H7L2 56.3 . 2_656 ?
H7L2 C7L H7L2 141.1 . 2_656 ?
H7L3 C7L H7L2 56.2 . 2_656 ?
H7L1 C7L H7L2 109.5 2_656 2_656 ?
C3L C7L H7L3 109.469(6) . 2_656 ?
H7L1 C7L H7L3 56.3 . 2_656 ?
H7L2 C7L H7L3 56.3 . 2_656 ?
H7L3 C7L H7L3 141.1 . 2_656 ?
H7L1 C7L H7L3 109.5 2_656 2_656 ?
H7L2 C7L H7L3 109.5 2_656 2_656 ?
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 O1X 1.921(10) . ?
Mn1 O6 2.114(3) . ?
Mn1 O13 2.129(2) 5_666 ?
Mn1 O34 2.136(3) . ?
Mn1 O3 2.139(3) . ?
Mn1 N26A 2.272(7) . ?
Mn1 N20 2.368(3) . ?
O3 C2 1.247(5) . ?
C1 F2 1.313(8) . ?
C1 F3 1.314(15) . ?
C1 F1 1.341(7) . ?
C1 F3A 1.30(3) . ?
C1 C2 1.535(7) . ?
C2 C4 1.386(6) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9500 . ?
C5 O6 1.251(6) . ?
C5 C7 1.529(7) . ?
C7 F5 1.139(10) . ?
C7 F6A 1.193(13) . ?
C7 F4 1.266(13) . ?
C7 F4A 1.23(2) . ?
C7 F6 1.59(2) . ?
C7 F5A 1.605(15) . ?
O32 C33 1.234(5) . ?
O34 C33 1.246(5) . ?
C33 C35 1.546(6) . ?
C35 F8A 1.285(19) . ?
C35 F8 1.282(10) . ?
C35 F7 1.279(9) . ?
C35 F9 1.292(8) . ?
C35 F7A 1.304(19) . ?
C35 F9A 1.296(17) . ?
C8 N9 1.334(4) . ?
C8 N12 1.350(4) . ?
C8 C19 1.463(5) . ?
N9 O13 1.294(3) . ?
N9 C10 1.504(4) . ?
C10 C14 1.516(5) . ?
C10 C15 1.520(6) . ?
C10 C11 1.568(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 N12 1.501(5) . ?
C11 C16 1.513(5) . ?
C11 C17 1.517(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
N12 O18 1.269(4) . ?
C19 N20 1.291(4) . ?
C19 C22 1.465(5) . ?
N20 O21 1.352(3) . ?
O21 H21 0.9694 . ?
C22 N26A 1.300(10) . ?
C22 N26B 1.320(18) . ?
C22 N23 1.363(5) . ?
N23 O27 1.257(4) . ?
N23 C24B 1.524(13) . ?
N23 C24A 1.539(9) . ?
C24A C25A 1.48(2) . ?
C24A C28A 1.52(3) . ?
C24A C29A 1.547(14) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C25A C30A 1.524(16) . ?
C25A C31A 1.56(2) . ?
C25A N26A 1.71(2) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C24B C28B 1.48(3) . ?
C24B C29B 1.518(18) . ?
C24B C25B 1.58(2) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C25B N26B 1.20(3) . ?
C25B C31B 1.53(3) . ?
C25B C30B 1.535(18) . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
N26B O1X 1.21(2) . ?
C1L C6L 1.378(11) . ?
C1L C2L 1.387(13) . ?
C1L H1L 0.9500 . ?
C2L C3L 1.369(11) . ?
C2L H2L 0.9500 . ?
C3L C7L 1.490(18) . ?
C6L H6L 0.9500 . ?
C7L H7L1 0.9800 . ?
C7L H7L2 0.9800 . ?
C7L H7L3 0.9800 . ?
C7L H7L1 0.9800 2_656 ?
C7L H7L2 0.9800 2_656 ?
C7L H7L3 0.9801 2_656 ?
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
_geom_hbond_publ_flag
O21 H21 O32 0.97 1.60 2.509(4) 155.2 . yes
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
Mn1 O3 C2 C4 -17.1(9) . . . . ?
Mn1 O3 C2 C1 166.2(4) . . . . ?
F2 C1 C2 O3 -42.9(8) . . . . ?
F3 C1 C2 O3 -179.0(17) . . . . ?
F1 C1 C2 O3 72.7(7) . . . . ?
F3A C1 C2 O3 -153(2) . . . . ?
F2 C1 C2 C4 140.1(6) . . . . ?
F3 C1 C2 C4 4.0(18) . . . . ?
F1 C1 C2 C4 -104.3(6) . . . . ?
F3A C1 C2 C4 30(2) . . . . ?
O3 C2 C4 C5 0.5(10) . . . . ?
C1 C2 C4 C5 177.0(6) . . . . ?
C2 C4 C5 O6 3.1(10) . . . . ?
C2 C4 C5 C7 -175.4(6) . . . . ?
O6 C5 C7 F5 -165.9(18) . . . . ?
C4 C5 C7 F5 13(2) . . . . ?
O6 C5 C7 F6A -111.3(18) . . . . ?
C4 C5 C7 F6A 67(2) . . . . ?
O6 C5 C7 F4 33.1(12) . . . . ?
C4 C5 C7 F4 -148.2(10) . . . . ?
O6 C5 C7 F4A 56(2) . . . . ?
C4 C5 C7 F4A -126(2) . . . . ?
O6 C5 C7 F6 -60.4(10) . . . . ?
C4 C5 C7 F6 118.3(10) . . . . ?
O6 C5 C7 F5A 141.3(8) . . . . ?
C4 C5 C7 F5A -40.0(9) . . . . ?
C4 C5 O6 Mn1 10.9(8) . . . . ?
C7 C5 O6 Mn1 -170.5(4) . . . . ?
Mn1 O34 C33 O32 -27.1(7) . . . . ?
Mn1 O34 C33 C35 149.7(3) . . . . ?
O32 C33 C35 F8A -15(3) . . . . ?
O34 C33 C35 F8A 168(2) . . . . ?
O32 C33 C35 F8 82.4(9) . . . . ?
O34 C33 C35 F8 -94.8(8) . . . . ?
O32 C33 C35 F7 -157.6(9) . . . . ?
O34 C33 C35 F7 25.2(11) . . . . ?
O32 C33 C35 F9 -35.6(9) . . . . ?
O34 C33 C35 F9 147.2(8) . . . . ?
O32 C33 C35 F7A 103(3) . . . . ?
O34 C33 C35 F7A -74(3) . . . . ?
O32 C33 C35 F9A -138(2) . . . . ?
O34 C33 C35 F9A 45(2) . . . . ?
N12 C8 N9 O13 -178.7(3) . . . . ?
C19 C8 N9 O13 5.6(5) . . . . ?
N12 C8 N9 C10 11.1(4) . . . . ?
C19 C8 N9 C10 -164.5(3) . . . . ?
C8 N9 O13 Mn1 94.5(4) . . . 5_666 ?
C10 N9 O13 Mn1 -96.3(3) . . . 5_666 ?
O13 N9 C10 C14 44.7(4) . . . . ?
C8 N9 C10 C14 -144.7(3) . . . . ?
O13 N9 C10 C15 -75.3(4) . . . . ?
C8 N9 C10 C15 95.2(3) . . . . ?
O13 N9 C10 C11 166.1(3) . . . . ?
C8 N9 C10 C11 -23.4(4) . . . . ?
N9 C10 C11 N12 24.7(3) . . . . ?
C14 C10 C11 N12 143.0(3) . . . . ?
C15 C10 C11 N12 -87.3(4) . . . . ?
N9 C10 C11 C16 -88.5(3) . . . . ?
C14 C10 C11 C16 29.9(5) . . . . ?
C15 C10 C11 C16 159.6(3) . . . . ?
N9 C10 C11 C17 142.0(3) . . . . ?
C14 C10 C11 C17 -99.7(4) . . . . ?
C15 C10 C11 C17 30.0(4) . . . . ?
N9 C8 N12 O18 -179.7(3) . . . . ?
C19 C8 N12 O18 -3.9(5) . . . . ?
N9 C8 N12 C11 7.5(4) . . . . ?
C19 C8 N12 C11 -176.6(3) . . . . ?
C16 C11 N12 O18 -75.5(4) . . . . ?
C17 C11 N12 O18 44.9(5) . . . . ?
C10 C11 N12 O18 165.9(3) . . . . ?
C16 C11 N12 C8 97.4(4) . . . . ?
C17 C11 N12 C8 -142.2(3) . . . . ?
C10 C11 N12 C8 -21.3(4) . . . . ?
N9 C8 C19 N20 54.6(5) . . . . ?
N12 C8 C19 N20 -120.6(4) . . . . ?
N9 C8 C19 C22 -133.1(4) . . . . ?
N12 C8 C19 C22 51.8(5) . . . . ?
C8 C19 N20 O21 -1.1(5) . . . . ?
C22 C19 N20 O21 -174.0(3) . . . . ?
C8 C19 N20 Mn1 173.3(2) . . . . ?
C22 C19 N20 Mn1 0.4(4) . . . . ?
N20 C19 C22 N26A 9.3(6) . . . . ?
C8 C19 C22 N26A -163.7(5) . . . . ?
N20 C19 C22 N26B 23.7(11) . . . . ?
C8 C19 C22 N26B -149.3(11) . . . . ?
N20 C19 C22 N23 -165.4(3) . . . . ?
C8 C19 C22 N23 21.7(5) . . . . ?
N26A C22 N23 O27 -174.0(6) . . . . ?
N26B C22 N23 O27 174.0(9) . . . . ?
C19 C22 N23 O27 0.6(6) . . . . ?
N26B C22 N23 C24B 11.6(10) . . . . ?
C19 C22 N23 C24B -161.8(6) . . . . ?
N26A C22 N23 C24A -7.6(7) . . . . ?
C19 C22 N23 C24A 167.0(5) . . . . ?
O27 N23 C24A C25A -167.2(8) . . . . ?
C22 N23 C24A C25A 26.4(10) . . . . ?
O27 N23 C24A C28A -39.8(17) . . . . ?
C22 N23 C24A C28A 153.8(15) . . . . ?
O27 N23 C24A C29A 75.9(9) . . . . ?
C22 N23 C24A C29A -90.5(7) . . . . ?
C28A C24A C25A C30A 96(2) . . . . ?
N23 C24A C25A C30A -144.6(13) . . . . ?
C29A C24A C25A C30A -30.4(18) . . . . ?
C28A C24A C25A C31A -37(2) . . . . ?
N23 C24A C25A C31A 82.5(14) . . . . ?
C29A C24A C25A C31A -163.3(11) . . . . ?
C28A C24A C25A N26A -149.7(14) . . . . ?
N23 C24A C25A N26A -30.5(11) . . . . ?
C29A C24A C25A N26A 83.7(10) . . . . ?
N23 C22 N26A C25A -12.2(9) . . . . ?
C19 C22 N26A C25A 172.9(7) . . . . ?
N23 C22 N26A Mn1 160.1(4) . . . . ?
C19 C22 N26A Mn1 -14.9(8) . . . . ?
C24A C25A N26A C22 27.7(12) . . . . ?
C30A C25A N26A C22 151.7(12) . . . . ?
C31A C25A N26A C22 -93.7(13) . . . . ?
C24A C25A N26A Mn1 -142.0(10) . . . . ?
C30A C25A N26A Mn1 -18(2) . . . . ?
C31A C25A N26A Mn1 96.7(14) . . . . ?
O27 N23 C24B C28B 45.7(16) . . . . ?
C22 N23 C24B C28B -152.0(13) . . . . ?
O27 N23 C24B C29B -76.8(13) . . . . ?
C22 N23 C24B C29B 85.5(11) . . . . ?
O27 N23 C24B C25B 166.1(10) . . . . ?
C22 N23 C24B C25B -31.6(11) . . . . ?
C28B C24B C25B N26B 154(2) . . . . ?
N23 C24B C25B N26B 40.6(16) . . . . ?
C29B C24B C25B N26B -76.1(18) . . . . ?
C28B C24B C25B C31B -91(3) . . . . ?
N23 C24B C25B C31B 155.1(17) . . . . ?
C29B C24B C25B C31B 38(2) . . . . ?
C28B C24B C25B C30B 28(3) . . . . ?
N23 C24B C25B C30B -86.2(17) . . . . ?
C29B C24B C25B C30B 157.2(14) . . . . ?
C31B C25B N26B O1X 31(2) . . . . ?
C30B C25B N26B O1X -94(3) . . . . ?
C24B C25B N26B O1X 147.8(14) . . . . ?
C31B C25B N26B C22 -161.1(13) . . . . ?
C30B C25B N26B C22 75(3) . . . . ?
C24B C25B N26B C22 -43.8(19) . . . . ?
N23 C22 N26B O1X -168.7(14) . . . . ?
C19 C22 N26B O1X 4(2) . . . . ?
N23 C22 N26B C25B 24.0(17) . . . . ?
C19 C22 N26B C25B -163.7(11) . . . . ?
C25B N26B O1X Mn1 113.9(14) . . . . ?
C22 N26B O1X Mn1 -54.3(19) . . . . ?
C6L C1L C2L C3L -0.4(12) . . . . ?
C1L C2L C3L C2L 0.2(6) . . . 2_656 ?
C1L C2L C3L C7L -179.8(6) . . . . ?
C2L C1L C6L C1L 0.2(6) . . . 2_656 ?
