#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:12:53 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255953 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126780.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_7126780
loop_
_publ_author_name
'Yang, Xinda'
'Zhang, Duoteng'
'Li, Jie'
'Ji, Wenhui'
'Yang, Naidi'
'Gu, Shunxin'
'Wu, Qiong'
'Jiang, Qin'
'Shi, Pengfei'
'Li, Lin'
_publ_section_title
;
 A mitochondrion-targeting Mn(ii)-terpyridine complex for two-photon
 photodynamic therapy.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9032
_journal_page_last               9035
_journal_paper_doi               10.1039/d0cc02051f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C50 H48 F12 Mn N8 O4 P2'
_chemical_formula_weight         1169.84
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-10-05 deposited with the CCDC.	2020-06-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.656(3)
_cell_angle_beta                 91.6860(10)
_cell_angle_gamma                95.702(2)
_cell_formula_units_Z            4
_cell_length_a                   8.5850(11)
_cell_length_b                   15.9090(18)
_cell_length_c                   37.260(4)
_cell_measurement_reflns_used    1469
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.97
_cell_measurement_theta_min      2.21
_cell_volume                     5013.9(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_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_unetI/netI     0.2919
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19304
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.104
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             2396
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1401
_refine_ls_number_reflns         19304
_refine_ls_number_restraints     3795
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.3198
_refine_ls_R_factor_gt           0.1639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0998P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3622
_refine_ls_wR_factor_ref         0.4189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4817
_reflns_number_total             19304
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02051f2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7126780.cif.'
_cod_database_code               7126780
_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   0.919
_shelx_estimated_absorpt_t_max   0.959
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 0.9279(3) 0.72166(17) 0.13465(6) 0.0420(8) Uani 1 1 d . . . . .
Mn2 Mn 0.5705(3) 0.27730(16) 0.36541(6) 0.0401(8) Uani 1 1 d . . . . .
F1 F 0.7136(14) 0.4413(8) 0.2123(3) 0.100(4) Uani 1 1 d D U . . .
F2 F 0.7840(15) 0.5567(7) 0.2874(3) 0.104(4) Uani 1 1 d . U . . .
F3 F 0.776(2) 0.5739(10) 0.2271(4) 0.061(4) Uani 0.587(8) 1 d . U P A 1
F4 F 0.9288(19) 0.4840(13) 0.2518(4) 0.070(4) Uani 0.587(8) 1 d . U P A 1
F5 F 0.676(3) 0.4315(12) 0.2744(5) 0.080(4) Uani 0.587(8) 1 d . U P A 1
F6 F 0.566(3) 0.5064(18) 0.2518(6) 0.106(6) Uani 0.587(8) 1 d . U P A 1
F3' F 0.628(3) 0.5587(16) 0.2471(6) 0.061(4) Uani 0.413(8) 1 d . . P A 2
F4' F 0.900(3) 0.5435(18) 0.2308(6) 0.070(4) Uani 0.413(8) 1 d . . P A 2
F5' F 0.828(4) 0.4173(16) 0.2606(6) 0.080(4) Uani 0.413(8) 1 d D . P A 2
F6' F 0.591(4) 0.444(2) 0.2583(9) 0.106(6) Uani 0.413(8) 1 d . . P A 2
F7 F -0.0477(17) 0.2597(9) 0.4661(3) 0.121(4) Uani 1 1 d . U . . .
F8 F 0.2418(15) 0.4028(8) 0.4713(3) 0.105(4) Uani 1 1 d . U . . .
F9 F 0.1806(15) 0.3051(8) 0.5029(3) 0.104(4) Uani 1 1 d . U . . .
F10 F 0.0229(16) 0.3934(9) 0.4948(4) 0.127(5) Uani 1 1 d . U . . .
F11 F 0.0158(14) 0.3650(7) 0.4357(3) 0.090(4) Uani 1 1 d . U . . .
F12 F 0.1818(15) 0.2716(7) 0.4407(3) 0.099(4) Uani 1 1 d . U . . .
F13 F 0.2398(16) 0.9076(6) 0.2280(3) 0.100(4) Uani 1 1 d . U . . .
F14 F 0.2542(16) 1.0892(7) 0.2723(3) 0.102(4) Uani 1 1 d . U . . .
F15 F 0.4293(17) 1.0001(8) 0.2567(4) 0.122(4) Uani 1 1 d . U . . .
F16 F 0.2898(17) 1.0384(7) 0.2137(3) 0.115(4) Uani 1 1 d . U . . .
F17 F 0.2192(18) 0.9579(8) 0.2854(4) 0.125(4) Uani 1 1 d . U . . .
F18 F 0.0671(17) 0.9979(8) 0.2437(4) 0.133(5) Uani 1 1 d . U . . .
F19 F 0.2595(19) 0.5986(10) 0.0336(4) 0.151(5) Uani 1 1 d . U . . .
F20 F 0.5474(14) 0.7390(8) 0.0347(3) 0.103(4) Uani 1 1 d . U . . .
F21 F 0.4846(15) 0.6071(9) 0.0036(4) 0.131(5) Uani 1 1 d . U . . .
F22 F 0.3185(17) 0.7034(10) 0.0016(3) 0.143(5) Uani 1 1 d . U . . .
F23 F 0.3215(15) 0.7288(8) 0.0615(3) 0.112(4) Uani 1 1 d . U . . .
F24 F 0.4824(15) 0.6269(8) 0.0641(3) 0.103(4) Uani 1 1 d . U . . .
N1 N 0.7109(16) 0.7820(8) 0.1475(3) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.9376(15) 0.7565(8) 0.1943(3) 0.037(2) Uani 1 1 d . U . . .
N3 N 1.1458(16) 0.6821(8) 0.1581(4) 0.048(3) Uani 1 1 d . U . . .
N4 N 0.9201(18) 0.8826(8) 0.4211(4) 0.062(3) Uani 1 1 d D U . . .
N5 N 1.0305(15) 0.8495(8) 0.1188(3) 0.044(3) Uani 1 1 d . U . . .
N6 N 0.9248(15) 0.7055(8) 0.0753(3) 0.040(2) Uani 1 1 d . U . . .
N7 N 0.8238(16) 0.5885(8) 0.1122(3) 0.046(3) Uani 1 1 d . U . . .
N8 N 0.9322(16) 0.6472(8) -0.1521(3) 0.052(3) Uani 1 1 d D U . . .
N9 N 0.6751(16) 0.4089(8) 0.3851(3) 0.044(3) Uani 1 1 d . U . . .
N10 N 0.5704(16) 0.2912(8) 0.4229(3) 0.042(2) Uani 1 1 d . U . . .
N11 N 0.4662(17) 0.1532(8) 0.3825(3) 0.049(3) Uani 1 1 d . U . . .
N12 N 0.5601(16) 0.3517(8) 0.6528(4) 0.059(4) Uani 1 1 d D U . . .
N13 N 0.3529(17) 0.3186(8) 0.3414(3) 0.045(3) Uani 1 1 d . U . . .
N14 N 0.5665(17) 0.2446(8) 0.3069(3) 0.044(3) Uani 1 1 d . U . . .
N15 N 0.7856(17) 0.2176(8) 0.3507(3) 0.046(3) Uani 1 1 d . U . . .
N16 N 0.574(2) 0.1145(10) 0.0795(4) 0.079(4) Uani 1 1 d D U . . .
O1 O 0.828(2) 1.0951(9) 0.4523(5) 0.158(6) Uani 1 1 d D U . . .
H1 H 0.879040 1.142001 0.456118 0.190 Uiso 1 1 calc R U . . .
O2 O 1.1978(18) 0.9159(9) 0.4723(4) 0.116(4) Uani 1 1 d D U . . .
H2 H 1.192123 0.918212 0.494377 0.139 Uiso 1 1 calc R U . . .
O3 O 0.6206(15) 0.5755(9) -0.1804(4) 0.116(5) Uani 1 1 d D U . . .
H3 H 0.542715 0.553141 -0.192653 0.139 Uiso 1 1 calc R U . . .
O4 O 0.8949(19) 0.7923(9) -0.2035(4) 0.131(5) Uani 1 1 d D U . . .
H4 H 0.844374 0.833695 -0.201741 0.157 Uiso 1 1 calc R U . . .
O5 O 0.8851(17) 0.4292(9) 0.6784(4) 0.123(5) Uani 1 1 d D U . . .
H5 H 0.963249 0.433871 0.692014 0.148 Uiso 1 1 calc R U . . .
O6 O 0.554(2) 0.1919(9) 0.7081(3) 0.126(5) Uani 1 1 d D U . . .
H6 H 0.605228 0.151347 0.708857 0.151 Uiso 1 1 calc R U . . .
O7 O 0.514(2) -0.0504(11) 0.0309(5) 0.177(6) Uani 1 1 d D U . . .
H7 H 0.555815 -0.061649 0.011607 0.212 Uiso 1 1 calc R U . . .
O8 O 0.293(2) 0.0913(10) 0.0293(4) 0.135(5) Uani 1 1 d D U . . .
H8 H 0.350597 0.053895 0.031500 0.162 Uiso 1 1 calc R U . . .
P1 P 0.7549(8) 0.4982(4) 0.25050(16) 0.0542(10) Uani 1 1 d . U . . .
P2 P 0.1013(7) 0.3343(4) 0.46872(13) 0.0672(18) Uani 1 1 d . U . . .
P5 P 0.2504(10) 0.9999(4) 0.25048(17) 0.0628(11) Uani 1 1 d . U . . .
P6 P 0.4043(7) 0.6669(4) 0.03196(16) 0.0699(18) Uani 1 1 d . U . . .
C1 C 0.607(2) 0.7933(10) 0.1217(4) 0.051(3) Uani 1 1 d . U . . .
H1A H 0.622491 0.771856 0.097737 0.061 Uiso 1 1 calc R U . . .
C2 C 0.479(2) 0.8345(11) 0.1290(5) 0.058(4) Uani 1 1 d . U . . .
H2A H 0.401587 0.835994 0.111206 0.070 Uiso 1 1 calc R U . . .
C3 C 0.469(2) 0.8761(11) 0.1653(4) 0.057(4) Uani 1 1 d . U . . .
H3A H 0.389954 0.911211 0.170990 0.069 Uiso 1 1 calc R U . . .
C4 C 0.577(2) 0.8632(10) 0.1919(4) 0.053(3) Uani 1 1 d . U . . .
H4A H 0.570755 0.888596 0.215751 0.063 Uiso 1 1 calc R U . . .
C5 C 0.700(2) 0.8103(10) 0.1822(4) 0.044(3) Uani 1 1 d . U . . .
C6 C 0.817(2) 0.7961(10) 0.2096(4) 0.042(3) Uani 1 1 d . U . . .
C7 C 0.809(2) 0.8188(10) 0.2457(4) 0.047(3) Uani 1 1 d . U . . .
H7A H 0.729897 0.849885 0.255140 0.056 Uiso 1 1 calc R U . . .
C8 C 0.933(2) 0.7923(9) 0.2700(4) 0.039(3) Uani 1 1 d . U . . .
C9 C 1.0563(19) 0.7555(9) 0.2511(4) 0.040(3) Uani 1 1 d . U . . .
H9 H 1.143830 0.744435 0.264243 0.048 Uiso 1 1 calc R U . . .
C10 C 1.0511(19) 0.7365(10) 0.2155(4) 0.038(3) Uani 1 1 d . U . . .
C11 C 1.178(2) 0.6947(10) 0.1921(4) 0.040(3) Uani 1 1 d . U . . .
C12 C 1.3161(19) 0.6816(10) 0.2080(4) 0.045(3) Uani 1 1 d . U . . .
H12 H 1.337836 0.698913 0.232668 0.054 Uiso 1 1 calc R U . . .
C13 C 1.421(2) 0.6428(10) 0.1873(5) 0.053(4) Uani 1 1 d . U . . .
H13 H 1.513021 0.629798 0.198058 0.063 Uiso 1 1 calc R U . . .
C14 C 1.396(2) 0.6230(10) 0.1522(5) 0.054(4) Uani 1 1 d . U . . .
H14 H 1.468424 0.596196 0.137887 0.065 Uiso 1 1 calc R U . . .
C15 C 1.260(2) 0.6430(10) 0.1374(5) 0.050(3) Uani 1 1 d . U . . .
H15 H 1.241189 0.630260 0.112464 0.059 Uiso 1 1 calc R U . . .
C16 C 0.932(2) 0.8192(10) 0.3091(4) 0.045(3) Uani 1 1 d . U . . .
C17 C 0.864(2) 0.8934(10) 0.3246(4) 0.050(3) Uani 1 1 d . U . . .
H17 H 0.819430 0.927848 0.309680 0.060 Uiso 1 1 calc R U . . .
C18 C 0.865(2) 0.9138(11) 0.3623(4) 0.060(4) Uani 1 1 d . U . . .
H18 H 0.824592 0.963162 0.372458 0.073 Uiso 1 1 calc R U . . .
C19 C 0.923(2) 0.8646(10) 0.3833(4) 0.046(3) Uani 1 1 d . U . . .
C20 C 0.998(2) 0.7907(9) 0.3693(4) 0.048(3) Uani 1 1 d . U . . .
H20 H 1.047731 0.759645 0.384865 0.057 Uiso 1 1 calc R U . . .
C21 C 0.996(2) 0.7669(10) 0.3321(4) 0.047(3) Uani 1 1 d . U . . .
H21 H 1.036026 0.716963 0.322479 0.057 Uiso 1 1 calc R U . . .
C22 C 0.821(2) 0.9475(9) 0.4369(6) 0.106(4) Uani 1 1 d D U . . .
H22A H 0.774857 0.931518 0.458834 0.127 Uiso 1 1 calc R U . . .
H22B H 0.737790 0.954828 0.419822 0.127 Uiso 1 1 calc R U . . .
C23 C 0.934(2) 1.0293(11) 0.4455(6) 0.107(4) Uani 1 1 d D U . . .
H23A H 1.001101 1.027552 0.466636 0.128 Uiso 1 1 calc R U . . .
H23B H 0.997884 1.038459 0.425082 0.128 Uiso 1 1 calc R U . . .
C24 C 0.965(2) 0.8238(11) 0.4463(5) 0.099(4) Uani 1 1 d D U . . .
H24A H 0.932499 0.765597 0.435537 0.118 Uiso 1 1 calc R U . . .
H24B H 0.910630 0.834758 0.468584 0.118 Uiso 1 1 calc R U . . .
C25 C 1.140(2) 0.8325(10) 0.4553(6) 0.100(5) Uani 1 1 d D U . . .
H25A H 1.161938 0.791364 0.471290 0.120 Uiso 1 1 calc R U . . .
H25B H 1.194496 0.819346 0.433203 0.120 Uiso 1 1 calc R U . . .
C26 C 1.077(2) 0.9166(11) 0.1424(5) 0.058(3) Uani 1 1 d . U . . .
H26 H 1.057923 0.915572 0.166823 0.070 Uiso 1 1 calc R U . . .
C27 C 1.152(2) 0.9875(12) 0.1316(5) 0.066(4) Uani 1 1 d . U . . .
H27 H 1.194264 1.032446 0.148719 0.079 Uiso 1 1 calc R U . . .
C28 C 1.164(2) 0.9925(12) 0.0971(5) 0.074(4) Uani 1 1 d . U . . .
H28 H 1.205883 1.043648 0.090069 0.089 Uiso 1 1 calc R U . . .
C29 C 1.119(2) 0.9280(11) 0.0721(5) 0.061(3) Uani 1 1 d . U . . .
H29 H 1.137062 0.930667 0.047717 0.073 Uiso 1 1 calc R U . . .
C30 C 1.043(2) 0.8534(11) 0.0838(4) 0.050(3) Uani 1 1 d . U . . .
C31 C 0.9823(19) 0.7722(11) 0.0593(4) 0.044(3) Uani 1 1 d . U . . .
C32 C 0.9817(19) 0.7703(10) 0.0207(4) 0.051(3) Uani 1 1 d . U . . .
H32 H 1.018945 0.817013 0.009682 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9204(19) 0.6923(10) 0.0008(4) 0.044(3) Uani 1 1 d . U . . .
C34 C 0.8711(19) 0.6262(10) 0.0182(4) 0.043(3) Uani 1 1 d . U . . .
H34 H 0.833505 0.574997 0.004185 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8725(19) 0.6292(10) 0.0554(4) 0.042(3) Uani 1 1 d . U . . .
C36 C 0.808(2) 0.5661(11) 0.0754(4) 0.044(3) Uani 1 1 d . U . . .
C37 C 0.749(2) 0.4826(11) 0.0649(4) 0.061(4) Uani 1 1 d . U . . .
H37 H 0.733192 0.464004 0.040218 0.074 Uiso 1 1 calc R U . . .
C38 C 0.713(2) 0.4263(12) 0.0877(4) 0.066(4) Uani 1 1 d . U . . .
H38 H 0.679960 0.370083 0.078170 0.079 Uiso 1 1 calc R U . . .
C39 C 0.722(2) 0.4473(11) 0.1229(4) 0.058(4) Uani 1 1 d . U . . .
H39 H 0.695436 0.407727 0.138566 0.070 Uiso 1 1 calc R U . . .
C40 C 0.770(2) 0.5287(11) 0.1352(4) 0.056(4) Uani 1 1 d . U . . .
H40 H 0.768807 0.546871 0.159925 0.067 Uiso 1 1 calc R U . . .
C41 C 0.916(2) 0.6828(11) -0.0370(4) 0.046(3) Uani 1 1 d . U . . .
C42 C 1.015(2) 0.7420(11) -0.0562(4) 0.050(3) Uani 1 1 d . U . . .
H42 H 1.073621 0.789778 -0.043718 0.060 Uiso 1 1 calc R U . . .
C43 C 1.017(2) 0.7234(10) -0.0941(4) 0.053(3) Uani 1 1 d . U . . .
H43 H 1.088834 0.758348 -0.105151 0.063 Uiso 1 1 calc R U . . .
C44 C 0.927(2) 0.6594(11) -0.1176(4) 0.050(3) Uani 1 1 d . U . . .
C45 C 0.829(2) 0.6108(10) -0.0978(4) 0.049(3) Uani 1 1 d . U . . .
H45 H 0.759752 0.568654 -0.110969 0.059 Uiso 1 1 calc R U . . .
C46 C 0.824(2) 0.6180(11) -0.0601(4) 0.055(3) Uani 1 1 d . U . . .
H46 H 0.757231 0.578823 -0.049913 0.066 Uiso 1 1 calc R U . . .
C47 C 0.8918(18) 0.5636(10) -0.1737(5) 0.084(4) Uani 1 1 d D U . . .
H47A H 0.866477 0.521541 -0.157622 0.101 Uiso 1 1 calc R U . . .
H47B H 0.981939 0.547358 -0.187085 0.101 Uiso 1 1 calc R U . . .
C48 C 0.7543(18) 0.5634(14) -0.2001(4) 0.094(4) Uani 1 1 d D U . . .
H48A H 0.774308 0.608652 -0.214951 0.112 Uiso 1 1 calc R U . . .
H48B H 0.738962 0.509406 -0.215990 0.112 Uiso 1 1 calc R U . . .
C49 C 1.0383(18) 0.7049(9) -0.1702(4) 0.086(4) Uani 1 1 d D U . . .
H49A H 1.050857 0.679091 -0.194940 0.104 Uiso 1 1 calc R U . . .
H49B H 1.140515 0.713028 -0.157732 0.104 Uiso 1 1 calc R U . . .
C50 C 0.977(2) 0.7908(10) -0.1708(4) 0.094(5) Uani 1 1 d D U . . .
H50A H 0.908359 0.801534 -0.150822 0.113 Uiso 1 1 calc R U . . .
H50B H 1.063891 0.835426 -0.167738 0.113 Uiso 1 1 calc R U . . .
C51 C 0.722(2) 0.4677(10) 0.3654(4) 0.049(3) Uani 1 1 d . U . . .
H51 H 0.717201 0.454523 0.340264 0.059 Uiso 1 1 calc R U . . .
C52 C 0.776(2) 0.5472(11) 0.3806(5) 0.060(4) Uani 1 1 d . U . . .
H52 H 0.803997 0.589214 0.366176 0.072 Uiso 1 1 calc R U . . .
C53 C 0.789(2) 0.5654(11) 0.4178(5) 0.065(4) Uani 1 1 d . U . . .
H53 H 0.830108 0.619863 0.428153 0.077 Uiso 1 1 calc R U . . .
C54 C 0.747(2) 0.5095(10) 0.4388(4) 0.059(3) Uani 1 1 d . U . . .
H54 H 0.757412 0.520767 0.463918 0.071 Uiso 1 1 calc R U . . .
C55 C 0.684(2) 0.4304(10) 0.4203(4) 0.041(3) Uani 1 1 d . U . . .
C56 C 0.628(2) 0.3622(10) 0.4423(4) 0.045(3) Uani 1 1 d . U . . .
C57 C 0.631(2) 0.3798(10) 0.4800(4) 0.048(3) Uani 1 1 d . U . . .
H57 H 0.666253 0.434261 0.491337 0.057 Uiso 1 1 calc R U . . .
C58 C 0.580(2) 0.3160(11) 0.5010(4) 0.052(3) Uani 1 1 d . U . . .
C59 C 0.526(2) 0.2344(10) 0.4774(4) 0.051(3) Uani 1 1 d . U . . .
H59 H 0.494183 0.186625 0.488363 0.062 Uiso 1 1 calc R U . . .
C60 C 0.520(2) 0.2272(10) 0.4422(4) 0.046(3) Uani 1 1 d . U . . .
C61 C 0.456(2) 0.1509(10) 0.4182(4) 0.049(3) Uani 1 1 d . U . . .
C62 C 0.392(2) 0.0777(10) 0.4323(5) 0.059(3) Uani 1 1 d . U . . .
H62 H 0.387846 0.076072 0.457153 0.070 Uiso 1 1 calc R U . . .
C63 C 0.337(2) 0.0110(11) 0.4082(5) 0.067(4) Uani 1 1 d . U . . .
H63 H 0.286301 -0.036328 0.416858 0.080 Uiso 1 1 calc R U . . .
C64 C 0.350(2) 0.0078(11) 0.3706(5) 0.060(4) Uani 1 1 d . U . . .
H64 H 0.319255 -0.041533 0.354642 0.072 Uiso 1 1 calc R U . . .
C65 C 0.411(2) 0.0830(10) 0.3586(4) 0.057(3) Uani 1 1 d . U . . .
H65 H 0.415248 0.085484 0.333885 0.068 Uiso 1 1 calc R U . . .
C66 C 0.584(2) 0.3201(12) 0.5405(4) 0.053(3) Uani 1 1 d . U . . .
C67 C 0.678(2) 0.3865(11) 0.5617(5) 0.062(4) Uani 1 1 d . U . . .
H67 H 0.738130 0.427195 0.550783 0.074 Uiso 1 1 calc R U . . .
C68 C 0.680(2) 0.3902(12) 0.5964(5) 0.065(4) Uani 1 1 d . U . . .
H68 H 0.754145 0.428633 0.610250 0.078 Uiso 1 1 calc R U . . .
C69 C 0.570(2) 0.3362(12) 0.6149(5) 0.056(4) Uani 1 1 d . U . . .
C70 C 0.488(2) 0.2718(11) 0.5942(4) 0.061(4) Uani 1 1 d . U . . .
H70 H 0.428469 0.230441 0.604871 0.074 Uiso 1 1 calc R U . . .
C71 C 0.490(2) 0.2661(11) 0.5580(4) 0.057(3) Uani 1 1 d . U . . .
H71 H 0.423428 0.223264 0.544156 0.068 Uiso 1 1 calc R U . . .
C72 C 0.6096(19) 0.4362(9) 0.6730(4) 0.084(4) Uani 1 1 d D U . . .
H72A H 0.523255 0.456591 0.686730 0.101 Uiso 1 1 calc R U . . .
H72B H 0.638732 0.476057 0.656244 0.101 Uiso 1 1 calc R U . . .
C73 C 0.750(2) 0.4313(14) 0.6991(4) 0.096(4) Uani 1 1 d D U . . .
H73A H 0.761669 0.480647 0.717687 0.116 Uiso 1 1 calc R U . . .
H73B H 0.734351 0.380375 0.710808 0.116 Uiso 1 1 calc R U . . .
C74 C 0.459(2) 0.2907(10) 0.6707(4) 0.084(4) Uani 1 1 d D U . . .
H74A H 0.361153 0.273531 0.656807 0.101 Uiso 1 1 calc R U . . .
H74B H 0.435877 0.316094 0.694872 0.101 Uiso 1 1 calc R U . . .
C75 C 0.552(2) 0.2140(11) 0.6727(4) 0.089(4) Uani 1 1 d D U . . .
H75A H 0.504540 0.165866 0.655794 0.107 Uiso 1 1 calc R U . . .
H75B H 0.658434 0.227739 0.665706 0.107 Uiso 1 1 calc R U . . .
C76 C 0.249(2) 0.3517(10) 0.3627(5) 0.053(3) Uani 1 1 d . U . . .
H76 H 0.270987 0.363321 0.387562 0.063 Uiso 1 1 calc R U . . .
C77 C 0.109(2) 0.3691(10) 0.3490(5) 0.059(4) Uani 1 1 d . U . . .
H77 H 0.034158 0.391011 0.364156 0.070 Uiso 1 1 calc R U . . .
C78 C 0.079(2) 0.3527(10) 0.3104(4) 0.054(4) Uani 1 1 d . U . . .
H78 H -0.014692 0.365439 0.300538 0.065 Uiso 1 1 calc R U . . .
C79 C 0.182(2) 0.3204(10) 0.2891(5) 0.050(3) Uani 1 1 d . U . . .
H79 H 0.163403 0.310781 0.264077 0.060 Uiso 1 1 calc R U . . .
C80 C 0.320(2) 0.3008(10) 0.3047(4) 0.046(3) Uani 1 1 d . U . . .
C81 C 0.458(2) 0.2631(10) 0.2866(4) 0.047(3) Uani 1 1 d . U . . .
C82 C 0.460(2) 0.2504(10) 0.2471(4) 0.051(3) Uani 1 1 d . U . . .
H82 H 0.390215 0.273726 0.232732 0.061 Uiso 1 1 calc R U . . .
C83 C 0.570(2) 0.2032(11) 0.2329(4) 0.052(3) Uani 1 1 d . U . . .
C84 C 0.688(2) 0.1881(10) 0.2537(4) 0.050(3) Uani 1 1 d . U . . .
H84 H 0.774650 0.165121 0.243286 0.060 Uiso 1 1 calc R U . . .
C85 C 0.684(2) 0.2070(10) 0.2916(5) 0.050(3) Uani 1 1 d . U . . .
C86 C 0.805(2) 0.1818(10) 0.3169(4) 0.048(3) Uani 1 1 d . U . . .
C87 C 0.932(2) 0.1375(11) 0.3051(4) 0.059(3) Uani 1 1 d . U . . .
H87 H 0.947201 0.120790 0.280681 0.071 Uiso 1 1 calc R U . . .
C88 C 1.029(2) 0.1212(11) 0.3314(5) 0.062(4) Uani 1 1 d . U . . .
H88 H 1.107204 0.086256 0.325366 0.075 Uiso 1 1 calc R U . . .
C89 C 1.017(2) 0.1537(10) 0.3668(4) 0.051(4) Uani 1 1 d . U . . .
H89 H 1.087844 0.142782 0.384545 0.061 Uiso 1 1 calc R U . . .
C90 C 0.899(2) 0.2024(10) 0.3756(4) 0.052(3) Uani 1 1 d . U . . .
H90 H 0.893606 0.226934 0.399549 0.063 Uiso 1 1 calc R U . . .
C91 C 0.573(2) 0.1856(11) 0.1932(4) 0.054(3) Uani 1 1 d . U . . .
C92 C 0.504(2) 0.2319(11) 0.1682(4) 0.062(3) Uani 1 1 d . U . . .
H92 H 0.455690 0.279809 0.177044 0.075 Uiso 1 1 calc R U . . .
C93 C 0.506(2) 0.2101(11) 0.1330(4) 0.060(4) Uani 1 1 d . U . . .
H93 H 0.453239 0.242783 0.118642 0.072 Uiso 1 1 calc R U . . .
C94 C 0.580(2) 0.1412(12) 0.1143(5) 0.062(4) Uani 1 1 d . U . . .
C95 C 0.637(2) 0.0921(11) 0.1432(4) 0.068(4) Uani 1 1 d . U . . .
H95 H 0.683346 0.042709 0.135723 0.082 Uiso 1 1 calc R U . . .
C96 C 0.625(2) 0.1148(11) 0.1786(4) 0.061(3) Uani 1 1 d . U . . .
H96 H 0.656885 0.077897 0.194110 0.074 Uiso 1 1 calc R U . . .
C97 C 0.689(2) 0.0556(12) 0.0663(6) 0.134(5) Uani 1 1 d D U . . .
H97A H 0.777330 0.063720 0.083759 0.160 Uiso 1 1 calc R U . . .
H97B H 0.727638 0.071389 0.043712 0.160 Uiso 1 1 calc R U . . .
C98 C 0.629(3) -0.0389(13) 0.0602(6) 0.140(5) Uani 1 1 d D U . . .
H98A H 0.714604 -0.073067 0.054016 0.168 Uiso 1 1 calc R U . . .
H98B H 0.583237 -0.055897 0.081919 0.168 Uiso 1 1 calc R U . . .
C99 C 0.539(2) 0.1726(13) 0.0533(5) 0.124(5) Uani 1 1 d D U . . .
H99A H 0.583847 0.154716 0.030297 0.149 Uiso 1 1 calc R U . . .
H99B H 0.584545 0.230135 0.062265 0.149 Uiso 1 1 calc R U . . .
C100 C 0.363(2) 0.1702(11) 0.0485(6) 0.125(5) Uani 1 1 d D U . . .
H10A H 0.318116 0.179233 0.072156 0.150 Uiso 1 1 calc R U . . .
H10B H 0.338164 0.216366 0.035440 0.150 Uiso 1 1 calc R U . . .
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
N6 Mn1 N2 172.3(5) . . ?
N6 Mn1 N1 103.3(5) . . ?
N2 Mn1 N1 74.2(5) . . ?
N6 Mn1 N3 111.8(5) . . ?
N2 Mn1 N3 70.4(5) . . ?
N1 Mn1 N3 144.6(5) . . ?
N6 Mn1 N7 70.2(5) . . ?
N2 Mn1 N7 117.3(5) . . ?
N1 Mn1 N7 100.0(5) . . ?
N3 Mn1 N7 95.5(5) . . ?
N6 Mn1 N5 73.5(5) . . ?
N2 Mn1 N5 99.0(4) . . ?
N1 Mn1 N5 87.5(5) . . ?
N3 Mn1 N5 98.5(5) . . ?
N7 Mn1 N5 143.7(4) . . ?
N10 Mn2 N14 172.2(5) . . ?
N10 Mn2 N15 105.6(5) . . ?
N14 Mn2 N15 71.5(5) . . ?
N10 Mn2 N9 73.5(5) . . ?
N14 Mn2 N9 113.9(5) . . ?
N15 Mn2 N9 99.6(5) . . ?
N10 Mn2 N13 111.9(5) . . ?
N14 Mn2 N13 70.9(5) . . ?
N15 Mn2 N13 142.4(5) . . ?
N9 Mn2 N13 94.4(4) . . ?
N10 Mn2 N11 71.2(5) . . ?
N14 Mn2 N11 101.3(5) . . ?
N15 Mn2 N11 89.6(5) . . ?
N9 Mn2 N11 144.7(5) . . ?
N13 Mn2 N11 98.8(5) . . ?
C5 N1 C1 123.7(16) . . ?
C5 N1 Mn1 114.0(11) . . ?
C1 N1 Mn1 122.1(12) . . ?
C10 N2 C6 119.3(14) . . ?
C10 N2 Mn1 122.6(11) . . ?
C6 N2 Mn1 118.0(11) . . ?
C11 N3 C15 114.4(15) . . ?
C11 N3 Mn1 121.6(12) . . ?
C15 N3 Mn1 124.0(11) . . ?
C19 N4 C22 118.7(15) . . ?
C19 N4 C24 123.8(14) . . ?
C22 N4 C24 114.3(15) . . ?
C26 N5 C30 120.0(15) . . ?
C26 N5 Mn1 123.4(12) . . ?
C30 N5 Mn1 116.6(11) . . ?
C31 N6 C35 121.2(14) . . ?
C31 N6 Mn1 117.8(10) . . ?
C35 N6 Mn1 121.0(11) . . ?
C36 N7 C40 119.4(13) . . ?
C36 N7 Mn1 118.9(11) . . ?
C40 N7 Mn1 121.7(10) . . ?
C44 N8 C47 122.9(15) . . ?
C44 N8 C49 119.3(14) . . ?
C47 N8 C49 113.2(14) . . ?
C51 N9 C55 117.0(14) . . ?
C51 N9 Mn2 127.0(11) . . ?
C55 N9 Mn2 115.9(11) . . ?
C56 N10 C60 115.2(14) . . ?
C56 N10 Mn2 120.6(12) . . ?
C60 N10 Mn2 124.1(10) . . ?
C61 N11 C65 119.5(15) . . ?
C61 N11 Mn2 116.7(11) . . ?
C65 N11 Mn2 123.8(11) . . ?
C69 N12 C72 121.1(14) . . ?
C69 N12 C74 118.4(13) . . ?
C72 N12 C74 118.2(14) . . ?
C76 N13 C80 119.7(15) . . ?
C76 N13 Mn2 120.0(11) . . ?
C80 N13 Mn2 119.9(12) . . ?
C81 N14 C85 118.3(15) . . ?
C81 N14 Mn2 122.0(13) . . ?
C85 N14 Mn2 119.6(11) . . ?
C86 N15 C90 114.0(15) . . ?
C86 N15 Mn2 121.3(11) . . ?
C90 N15 Mn2 124.0(11) . . ?
C94 N16 C99 120.3(17) . . ?
C94 N16 C97 116.5(18) . . ?
C99 N16 C97 112.6(17) . . ?
C23 O1 H1 109.5 . . ?
C25 O2 H2 109.5 . . ?
C48 O3 H3 109.5 . . ?
C50 O4 H4 109.5 . . ?
C73 O5 H5 109.5 . . ?
C75 O6 H6 109.5 . . ?
C98 O7 H7 109.5 . . ?
C100 O8 H8 109.5 . . ?
F4 P1 F2 88.3(8) . . ?
F3' P1 F2 80.0(11) . . ?
F3' P1 F5' 157.0(14) . . ?
F2 P1 F5' 99.3(10) . . ?
F4 P1 F3 95.1(10) . . ?
F2 P1 F3 94.4(9) . . ?
F4 P1 F5 104.0(11) . . ?
F2 P1 F5 84.0(9) . . ?
F3 P1 F5 160.8(11) . . ?
F4 P1 F1 95.7(9) . . ?
F3' P1 F1 95.8(11) . . ?
F2 P1 F1 175.8(9) . . ?
F5' P1 F1 84.2(9) . . ?
F3 P1 F1 83.9(8) . . ?
F5 P1 F1 96.3(9) . . ?
F3' P1 F4' 102.3(14) . . ?
F2 P1 F4' 95.6(10) . . ?
F5' P1 F4' 100.7(15) . . ?
F1 P1 F4' 86.0(10) . . ?
F3' P1 F6' 74.9(15) . . ?
F2 P1 F6' 99.8(14) . . ?
F5' P1 F6' 82.6(17) . . ?
F1 P1 F6' 78.3(13) . . ?
F4' P1 F6' 163.6(15) . . ?
F4 P1 F6 174.5(15) . . ?
F2 P1 F6 90.8(10) . . ?
F3 P1 F6 90.4(13) . . ?
F5 P1 F6 70.5(13) . . ?
F1 P1 F6 85.4(9) . . ?
F10 P2 F8 88.0(8) . . ?
F10 P2 F12 179.1(8) . . ?
F8 P2 F12 92.6(8) . . ?
F10 P2 F9 86.2(7) . . ?
F8 P2 F9 85.4(7) . . ?
F12 P2 F9 94.6(7) . . ?
F10 P2 F11 91.3(7) . . ?
F8 P2 F11 95.5(7) . . ?
F12 P2 F11 87.9(6) . . ?
F9 P2 F11 177.4(8) . . ?
F10 P2 F7 92.5(9) . . ?
F8 P2 F7 179.1(9) . . ?
F12 P2 F7 87.0(7) . . ?
F9 P2 F7 93.9(7) . . ?
F11 P2 F7 85.2(7) . . ?
F14 P5 F15 91.3(8) . . ?
F14 P5 F17 90.6(8) . . ?
F15 P5 F17 91.2(9) . . ?
F14 P5 F13 177.9(10) . . ?
F15 P5 F13 90.7(8) . . ?
F17 P5 F13 88.9(8) . . ?
F14 P5 F18 89.8(8) . . ?
F15 P5 F18 178.9(9) . . ?
F17 P5 F18 88.8(10) . . ?
F13 P5 F18 88.2(7) . . ?
F14 P5 F16 92.3(7) . . ?
F15 P5 F16 86.5(9) . . ?
F17 P5 F16 176.3(11) . . ?
F13 P5 F16 88.3(7) . . ?
F18 P5 F16 93.5(9) . . ?
F22 P6 F21 90.9(8) . . ?
F22 P6 F19 90.0(8) . . ?
F21 P6 F19 92.7(9) . . ?
F22 P6 F20 93.1(8) . . ?
F21 P6 F20 92.4(8) . . ?
F19 P6 F20 173.9(9) . . ?
F22 P6 F24 176.4(9) . . ?
F21 P6 F24 90.7(8) . . ?
F19 P6 F24 86.7(8) . . ?
F20 P6 F24 90.0(7) . . ?
F22 P6 F23 89.4(8) . . ?
F21 P6 F23 179.7(9) . . ?
F19 P6 F23 87.4(9) . . ?
F20 P6 F23 87.5(7) . . ?
F24 P6 F23 89.0(7) . . ?
N1 C1 C2 122.5(17) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 117.2(16) . . ?
C1 C2 H2A 121.4 . . ?
C3 C2 H2A 121.4 . . ?
C4 C3 C2 119.2(17) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 119.2(16) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 117.4(15) . . ?
N1 C5 C6 121.9(16) . . ?
C4 C5 C6 120.4(15) . . ?
C7 C6 N2 123.1(16) . . ?
C7 C6 C5 125.2(16) . . ?
N2 C6 C5 111.7(14) . . ?
C6 C7 C8 117.8(16) . . ?
C6 C7 H7A 121.1 . . ?
C8 C7 H7A 121.1 . . ?
C9 C8 C16 126.2(15) . . ?
C9 C8 C7 113.8(14) . . ?
C16 C8 C7 119.0(15) . . ?
C10 C9 C8 122.4(16) . . ?
C10 C9 H9 118.8 . . ?
C8 C9 H9 118.8 . . ?
C9 C10 N2 123.0(16) . . ?
C9 C10 C11 126.6(15) . . ?
N2 C10 C11 110.3(13) . . ?
N3 C11 C12 124.9(16) . . ?
N3 C11 C10 114.9(15) . . ?
C12 C11 C10 119.9(15) . . ?
C13 C12 C11 118.3(16) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 121.3(18) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 117.6(17) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 N3 123.0(16) . . ?
C14 C15 H15 118.5 . . ?
N3 C15 H15 118.5 . . ?
C21 C16 C17 119.4(15) . . ?
C21 C16 C8 117.5(14) . . ?
C17 C16 C8 123.1(15) . . ?
C18 C17 C16 119.4(16) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.7(16) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 N4 121.4(15) . . ?
C18 C19 C20 122.2(16) . . ?
N4 C19 C20 116.3(15) . . ?
C21 C20 C19 118.7(15) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C16 119.2(15) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
N4 C22 C23 104.4(14) . . ?
N4 C22 H22A 110.9 . . ?
C23 C22 H22A 110.9 . . ?
N4 C22 H22B 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
O1 C23 C22 102.9(11) . . ?
O1 C23 H23A 111.2 . . ?
C22 C23 H23A 111.2 . . ?
O1 C23 H23B 111.2 . . ?
C22 C23 H23B 111.2 . . ?
H23A C23 H23B 109.1 . . ?
N4 C24 C25 113.1(15) . . ?
N4 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
N4 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
O2 C25 C24 112.8(12) . . ?
O2 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
O2 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
N5 C26 C27 120.5(17) . . ?
N5 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 119.9(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 122(2) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 117.0(18) . . ?
C28 C29 H29 121.5 . . ?
C30 C29 H29 121.5 . . ?
N5 C30 C29 119.7(14) . . ?
N5 C30 C31 114.8(16) . . ?
C29 C30 C31 125.3(16) . . ?
N6 C31 C32 122.9(14) . . ?
N6 C31 C30 117.2(15) . . ?
C32 C31 C30 119.8(16) . . ?
C33 C32 C31 114.6(16) . . ?
C33 C32 H32 122.7 . . ?
C31 C32 H32 122.7 . . ?
C34 C33 C41 120.3(15) . . ?
C34 C33 C32 120.1(15) . . ?
C41 C33 C32 119.5(16) . . ?
C33 C34 C35 124.5(15) . . ?
C33 C34 H34 117.8 . . ?
C35 C34 H34 117.8 . . ?
N6 C35 C34 116.6(15) . . ?
N6 C35 C36 115.5(14) . . ?
C34 C35 C36 127.5(15) . . ?
N7 C36 C37 113.7(15) . . ?
N7 C36 C35 114.1(14) . . ?
C37 C36 C35 131.7(15) . . ?
C38 C37 C36 124.7(16) . . ?
C38 C37 H37 117.7 . . ?
C36 C37 H37 117.7 . . ?
C39 C38 C37 122.4(18) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 116.4(17) . . ?
C38 C39 H39 121.8 . . ?
C40 C39 H39 121.8 . . ?
C39 C40 N7 123.0(15) . . ?
C39 C40 H40 118.5 . . ?
N7 C40 H40 118.5 . . ?
C33 C41 C46 125.3(16) . . ?
C33 C41 C42 120.6(14) . . ?
C46 C41 C42 114.1(14) . . ?
C43 C42 C41 117.5(15) . . ?
C43 C42 H42 121.2 . . ?
C41 C42 H42 121.2 . . ?
C42 C43 C44 129.1(17) . . ?
C42 C43 H43 115.4 . . ?
C44 C43 H43 115.4 . . ?
N8 C44 C45 124.4(15) . . ?
N8 C44 C43 126.0(17) . . ?
C45 C44 C43 109.6(16) . . ?
C44 C45 C46 127.1(16) . . ?
C44 C45 H45 116.4 . . ?
C46 C45 H45 116.4 . . ?
C45 C46 C41 122.1(16) . . ?
C45 C46 H46 119.0 . . ?
C41 C46 H46 119.0 . . ?
N8 C47 C48 112.2(13) . . ?
N8 C47 H47A 109.2 . . ?
C48 C47 H47A 109.2 . . ?
N8 C47 H47B 109.2 . . ?
C48 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
O3 C48 C47 108.6(12) . . ?
O3 C48 H48A 110.0 . . ?
C47 C48 H48A 110.0 . . ?
O3 C48 H48B 110.0 . . ?
C47 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
N8 C49 C50 111.8(15) . . ?
N8 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N8 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
O4 C50 C49 110.1(11) . . ?
O4 C50 H50A 109.6 . . ?
C49 C50 H50A 109.6 . . ?
O4 C50 H50B 109.6 . . ?
C49 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
N9 C51 C52 121.4(16) . . ?
N9 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 119.1(16) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 122.3(17) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 114.0(17) . . ?
C53 C54 H54 123.0 . . ?
C55 C54 H54 123.0 . . ?
N9 C55 C54 125.9(15) . . ?
N9 C55 C56 116.1(14) . . ?
C54 C55 C56 117.9(14) . . ?
N10 C56 C57 125.9(16) . . ?
N10 C56 C55 113.8(14) . . ?
C57 C56 C55 120.1(14) . . ?
C56 C57 C58 120.7(15) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C66 128.9(16) . . ?
C57 C58 C59 110.8(15) . . ?
C66 C58 C59 120.3(15) . . ?
C60 C59 C58 122.8(16) . . ?
C60 C59 H59 118.6 . . ?
C58 C59 H59 118.6 . . ?
C59 C60 N10 124.3(15) . . ?
C59 C60 C61 124.6(17) . . ?
N10 C60 C61 111.1(15) . . ?
N11 C61 C62 122.2(15) . . ?
N11 C61 C60 116.8(16) . . ?
C62 C61 C60 121.0(16) . . ?
C63 C62 C61 116.5(17) . . ?
C63 C62 H62 121.7 . . ?
C61 C62 H62 121.7 . . ?
C62 C63 C64 124.0(18) . . ?
C62 C63 H63 118.0 . . ?
C64 C63 H63 118.0 . . ?
C65 C64 C63 116.0(16) . . ?
C65 C64 H64 122.0 . . ?
C63 C64 H64 122.0 . . ?
N11 C65 C64 121.5(16) . . ?
N11 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C71 C66 C67 117.9(16) . . ?
C71 C66 C58 122.9(16) . . ?
C67 C66 C58 118.9(16) . . ?
C68 C67 C66 118.8(18) . . ?
C68 C67 H67 120.6 . . ?
C66 C67 H67 120.6 . . ?
C67 C68 C69 122.5(17) . . ?
C67 C68 H68 118.8 . . ?
C69 C68 H68 118.8 . . ?
C70 C69 N12 123.5(17) . . ?
C70 C69 C68 116.3(18) . . ?
N12 C69 C68 120.2(15) . . ?
C69 C70 C71 120.3(18) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C66 123.1(16) . . ?
C70 C71 H71 118.5 . . ?
C66 C71 H71 118.5 . . ?
N12 C72 C73 110.1(14) . . ?
N12 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
N12 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.2 . . ?
O5 C73 C72 107.5(11) . . ?
O5 C73 H73A 110.2 . . ?
C72 C73 H73A 110.2 . . ?
O5 C73 H73B 110.2 . . ?
C72 C73 H73B 110.2 . . ?
H73A C73 H73B 108.5 . . ?
N12 C74 C75 105.8(14) . . ?
N12 C74 H74A 110.6 . . ?
C75 C74 H74A 110.6 . . ?
N12 C74 H74B 110.6 . . ?
C75 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
O6 C75 C74 110.4(11) . . ?
O6 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
O6 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
N13 C76 C77 121.0(16) . . ?
N13 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C76 C77 C78 118.2(17) . . ?
C76 C77 H77 120.9 . . ?
C78 C77 H77 120.9 . . ?
C79 C78 C77 121.3(17) . . ?
C79 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
C78 C79 C80 118.0(17) . . ?
C78 C79 H79 121.0 . . ?
C80 C79 H79 121.0 . . ?
N13 C80 C79 121.7(17) . . ?
N13 C80 C81 108.9(15) . . ?
C79 C80 C81 129.3(16) . . ?
N14 C81 C82 123.5(18) . . ?
N14 C81 C80 117.6(16) . . ?
C82 C81 C80 118.9(15) . . ?
C83 C82 C81 115.6(16) . . ?
C83 C82 H82 122.2 . . ?
C81 C82 H82 122.2 . . ?
C84 C83 C82 119.9(16) . . ?
C84 C83 C91 120.9(19) . . ?
C82 C83 C91 117.8(17) . . ?
C83 C84 C85 119.8(18) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
N14 C85 C84 121.1(16) . . ?
N14 C85 C86 116.3(16) . . ?
C84 C85 C86 122.5(17) . . ?
N15 C86 C87 126.0(15) . . ?
N15 C86 C85 110.0(15) . . ?
C87 C86 C85 123.4(16) . . ?
C88 C87 C86 115.2(17) . . ?
C88 C87 H87 122.4 . . ?
C86 C87 H87 122.4 . . ?
C87 C88 C89 122.6(19) . . ?
C87 C88 H88 118.7 . . ?
C89 C88 H88 118.7 . . ?
C90 C89 C88 118.2(15) . . ?
C90 C89 H89 120.9 . . ?
C88 C89 H89 120.9 . . ?
C89 C90 N15 123.4(15) . . ?
C89 C90 H90 118.3 . . ?
N15 C90 H90 118.3 . . ?
C96 C91 C92 114.7(16) . . ?
C96 C91 C83 118.6(17) . . ?
C92 C91 C83 126.1(17) . . ?
C93 C92 C91 122.6(18) . . ?
C93 C92 H92 118.7 . . ?
C91 C92 H92 118.7 . . ?
C92 C93 C94 126.9(19) . . ?
C92 C93 H93 116.6 . . ?
C94 C93 H93 116.6 . . ?
N16 C94 C93 127.8(19) . . ?
N16 C94 C95 124.9(18) . . ?
C93 C94 C95 106.0(16) . . ?
C96 C95 C94 124.4(18) . . ?
C96 C95 H95 117.8 . . ?
C94 C95 H95 117.8 . . ?
C91 C96 C95 124.6(18) . . ?
C91 C96 H96 117.7 . . ?
C95 C96 H96 117.7 . . ?
N16 C97 C98 115.9(18) . . ?
N16 C97 H97A 108.3 . . ?
C98 C97 H97A 108.3 . . ?
N16 C97 H97B 108.3 . . ?
C98 C97 H97B 108.3 . . ?
H97A C97 H97B 107.4 . . ?
O7 C98 C97 106.7(12) . . ?
O7 C98 H98A 110.4 . . ?
C97 C98 H98A 110.4 . . ?
O7 C98 H98B 110.4 . . ?
C97 C98 H98B 110.4 . . ?
H98A C98 H98B 108.6 . . ?
N16 C99 C100 108.2(17) . . ?
N16 C99 H99A 110.1 . . ?
C100 C99 H99A 110.1 . . ?
N16 C99 H99B 110.1 . . ?
C100 C99 H99B 110.1 . . ?
H99A C99 H99B 108.4 . . ?
O8 C100 C99 112.3(13) . . ?
O8 C100 H10A 109.1 . . ?
C99 C100 H10A 109.1 . . ?
O8 C100 H10B 109.1 . . ?
C99 C100 H10B 109.1 . . ?
H10A C100 H10B 107.9 . . ?
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 N6 2.190(12) . ?
Mn1 N2 2.214(12) . ?
Mn1 N1 2.215(14) . ?
Mn1 N3 2.223(13) . ?
Mn1 N7 2.257(13) . ?
Mn1 N5 2.293(13) . ?
Mn2 N10 2.125(12) . ?
Mn2 N14 2.171(13) . ?
Mn2 N15 2.210(14) . ?
Mn2 N9 2.214(13) . ?
Mn2 N13 2.242(13) . ?
Mn2 N11 2.262(14) . ?
F1 P1 1.593(10) . ?
F2 P1 1.552(11) . ?
F3 P1 1.579(14) . ?
F4 P1 1.533(16) . ?
F5 P1 1.59(2) . ?
F6 P1 1.64(3) . ?
F3' P1 1.54(3) . ?
F4' P1 1.62(2) . ?
F5' P1 1.57(2) . ?
F6' P1 1.63(4) . ?
F7 P2 1.647(14) . ?
F8 P2 1.535(13) . ?
F9 P2 1.572(11) . ?
F10 P2 1.485(13) . ?
F11 P2 1.573(11) . ?
F12 P2 1.570(12) . ?
F13 P5 1.582(11) . ?
F14 P5 1.536(11) . ?
F15 P5 1.546(14) . ?
F16 P5 1.605(13) . ?
F17 P5 1.559(14) . ?
F18 P5 1.583(14) . ?
F19 P6 1.575(16) . ?
F20 P6 1.587(13) . ?
F21 P6 1.549(12) . ?
F22 P6 1.538(13) . ?
F23 P6 1.608(13) . ?
F24 P6 1.590(12) . ?
N1 C5 1.323(18) . ?
N1 C1 1.337(18) . ?
N2 C10 1.326(18) . ?
N2 C6 1.366(19) . ?
N3 C11 1.274(17) . ?
N3 C15 1.406(19) . ?
N4 C19 1.400(18) . ?
N4 C22 1.476(9) . ?
N4 C24 1.482(9) . ?
N5 C26 1.310(17) . ?
N5 C30 1.318(18) . ?
N6 C31 1.345(19) . ?
N6 C35 1.362(16) . ?
N7 C36 1.371(16) . ?
N7 C40 1.415(19) . ?
N8 C44 1.279(18) . ?
N8 C47 1.464(9) . ?
N8 C49 1.471(9) . ?
N9 C51 1.305(19) . ?
N9 C55 1.307(17) . ?
N10 C56 1.302(17) . ?
N10 C60 1.365(19) . ?
N11 C61 1.344(19) . ?
N11 C65 1.365(17) . ?
N12 C69 1.408(19) . ?
N12 C72 1.467(9) . ?
N12 C74 1.477(9) . ?
N13 C76 1.32(2) . ?
N13 C80 1.374(17) . ?
N14 C81 1.261(18) . ?
N14 C85 1.33(2) . ?
N15 C86 1.332(19) . ?
N15 C90 1.385(18) . ?
N16 C94 1.31(2) . ?
N16 C99 1.472(10) . ?
N16 C97 1.481(10) . ?
O1 C23 1.453(10) . ?
O1 H1 0.8200 . ?
O2 C25 1.427(9) . ?
O2 H2 0.8200 . ?
O3 C48 1.396(10) . ?
O3 H3 0.8200 . ?
O4 C50 1.395(9) . ?
O4 H4 0.8200 . ?
O5 C73 1.411(9) . ?
O5 H5 0.8200 . ?
O6 C75 1.411(9) . ?
O6 H6 0.8200 . ?
O7 C98 1.436(10) . ?
O7 H7 0.8200 . ?
O8 C100 1.425(9) . ?
O8 H8 0.8200 . ?
C1 C2 1.34(2) . ?
C1 H1A 0.9300 . ?
C2 C3 1.44(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.44(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.46(2) . ?
C6 C7 1.349(19) . ?
C7 C8 1.51(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.42(2) . ?
C8 C16 1.463(19) . ?
C9 C10 1.318(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.56(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.35(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.31(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.36(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.41(2) . ?
C16 C17 1.43(2) . ?
C17 C18 1.401(19) . ?
C17 H17 0.9300 . ?
C18 C19 1.30(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.44(2) . ?
C20 C21 1.384(19) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.534(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.512(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.36(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.30(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.311(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.43(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.515(19) . ?
C31 C32 1.44(2) . ?
C32 C33 1.402(19) . ?
C32 H32 0.9300 . ?
C33 C34 1.35(2) . ?
C33 C41 1.397(19) . ?
C34 C35 1.381(19) . ?
C34 H34 0.9300 . ?
C35 C36 1.41(2) . ?
C36 C37 1.37(2) . ?
C37 C38 1.33(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.31(2) . ?
C38 H38 0.9300 . ?
C39 C40 1.33(2) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.411(19) . ?
C41 C42 1.48(2) . ?
C42 C43 1.403(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.403(19) . ?
C43 H43 0.9300 . ?
C44 C45 1.38(2) . ?
C45 C46 1.395(19) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.514(9) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.515(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.35(2) . ?
C51 H51 0.9300 . ?
C52 C53 1.38(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.29(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.401(19) . ?
C54 H54 0.9300 . ?
C55 C56 1.50(2) . ?
C56 C57 1.39(2) . ?
C57 C58 1.41(2) . ?
C57 H57 0.9300 . ?
C58 C66 1.46(2) . ?
C58 C59 1.49(2) . ?
C59 C60 1.30(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.46(2) . ?
C61 C62 1.41(2) . ?
C62 C63 1.33(2) . ?
C62 H62 0.9300 . ?
C63 C64 1.40(2) . ?
C63 H63 0.9300 . ?
C64 C65 1.39(2) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C71 1.36(2) . ?
C66 C67 1.40(2) . ?
C67 C68 1.29(2) . ?
C67 H67 0.9300 . ?
C68 C69 1.46(2) . ?
C68 H68 0.9300 . ?
C69 C70 1.32(2) . ?
C70 C71 1.34(2) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C73 1.541(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.531(9) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 C77 1.36(2) . ?
C76 H76 0.9300 . ?
C77 C78 1.43(2) . ?
C77 H77 0.9300 . ?
C78 C79 1.30(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.38(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.52(2) . ?
C81 C82 1.46(2) . ?
C82 C83 1.34(2) . ?
C82 H82 0.9300 . ?
C83 C84 1.32(2) . ?
C83 C91 1.47(2) . ?
C84 C85 1.41(2) . ?
C84 H84 0.9300 . ?
C85 C86 1.50(2) . ?
C86 C87 1.40(2) . ?
C87 C88 1.34(2) . ?
C87 H87 0.9300 . ?
C88 C89 1.36(2) . ?
C88 H88 0.9300 . ?
C89 C90 1.36(2) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C96 1.31(2) . ?
C91 C92 1.41(2) . ?
C92 C93 1.31(2) . ?
C92 H92 0.9300 . ?
C93 C94 1.43(2) . ?
C93 H93 0.9300 . ?
C94 C95 1.51(2) . ?
C95 C96 1.33(2) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 C98 1.524(10) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 C100 1.516(10) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
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
C90 H90 F11 0.93 2.53 3.244(18) 133.6 1_655 yes
C90 H90 F7 0.93 2.49 3.38(2) 160.1 1_655 yes
C87 H87 F18 0.93 2.56 3.29(2) 135.9 1_645 yes
C79 H79 O4 0.93 2.61 3.45(2) 151.1 2_665 yes
C72 H72A F6'^b 0.97 2.69 3.58(4) 151.8 2_666 yes
C72 H72A F6^a 0.97 2.45 3.28(3) 143.7 2_666 yes
C54 H54 F10 0.93 2.56 3.24(2) 130.5 2_666 yes
C54 H54 F8 0.93 2.55 3.45(2) 161.6 2_666 yes
C51 H51 F5^a 0.93 2.44 3.37(3) 172.3 . yes
C47 H47B F4'^b 0.97 2.35 3.24(3) 151.5 2_765 yes
C47 H47B F4^a 0.97 2.55 3.36(3) 141.2 2_765 yes
C40 H40 F3^a 0.93 2.48 3.40(2) 171.4 . yes
C37 H37 F21 0.93 2.52 3.28(2) 138.7 2_665 yes
C27 H27 F16 0.93 2.52 3.218(19) 132.1 1_655 yes
C23 H23A O2 0.97 2.59 3.25(2) 125.2 . yes
C4 H4A F15 0.93 2.60 3.39(2) 143.3 . yes
C2 H2A F23 0.93 2.38 3.03(2) 127.2 . yes
C1 H1A F24 0.93 2.63 3.246(19) 124.1 . yes
C1 H1A F20 0.93 2.39 3.251(19) 153.6 . yes
O8 H8 O7 0.82 2.27 3.09(3) 173.5 . yes
O7 H7 O8 0.82 2.07 2.87(3) 166.9 2_655 yes
O6 H6 F17 0.82 2.44 3.25(2) 173.7 2_666 yes
O5 H5 F4^a 0.82 2.42 3.09(2) 140.0 2_766 yes
O5 H5 F2 0.82 2.26 3.055(18) 161.9 2_766 yes
O4 H4 F16 0.82 2.52 3.317(19) 164.5 2_675 yes
O3 H3 F6'^b 0.82 2.68 3.34(4) 138.6 2_665 yes
O3 H3 F6^a 0.82 2.40 3.12(2) 146.9 2_665 yes
O3 H3 F1 0.82 2.31 3.045(17) 149.1 2_665 yes
O2 H2 O1 0.82 2.04 2.85(2) 171.6 2_776 yes
O1 H1 F7 0.82 1.90 2.71(2) 167.1 1_665 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
C5 N1 C1 C2 0(3) . . . . ?
Mn1 N1 C1 C2 -175.8(14) . . . . ?
N1 C1 C2 C3 8(3) . . . . ?
C1 C2 C3 C4 -8(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C1 N1 C5 C4 -6(2) . . . . ?
Mn1 N1 C5 C4 169.4(12) . . . . ?
C1 N1 C5 C6 179.7(15) . . . . ?
Mn1 N1 C5 C6 -4(2) . . . . ?
C3 C4 C5 N1 6(3) . . . . ?
C3 C4 C5 C6 179.5(15) . . . . ?
C10 N2 C6 C7 2(2) . . . . ?
Mn1 N2 C6 C7 178.8(12) . . . . ?
C10 N2 C6 C5 -177.9(13) . . . . ?
Mn1 N2 C6 C5 -1.3(18) . . . . ?
N1 C5 C6 C7 -176.2(16) . . . . ?
C4 C5 C6 C7 10(3) . . . . ?
N1 C5 C6 N2 4(2) . . . . ?
C4 C5 C6 N2 -169.7(15) . . . . ?
N2 C6 C7 C8 -5(2) . . . . ?
C5 C6 C7 C8 174.7(14) . . . . ?
C6 C7 C8 C9 8(2) . . . . ?
C6 C7 C8 C16 177.3(14) . . . . ?
C16 C8 C9 C10 -176.8(15) . . . . ?
C7 C8 C9 C10 -8(2) . . . . ?
C8 C9 C10 N2 6(3) . . . . ?
C8 C9 C10 C11 -178.8(15) . . . . ?
C6 N2 C10 C9 -2(2) . . . . ?
Mn1 N2 C10 C9 -178.6(12) . . . . ?
C6 N2 C10 C11 -178.3(13) . . . . ?
Mn1 N2 C10 C11 5.3(18) . . . . ?
C15 N3 C11 C12 7(2) . . . . ?
Mn1 N3 C11 C12 -171.9(13) . . . . ?
C15 N3 C11 C10 -179.0(14) . . . . ?
Mn1 N3 C11 C10 2.0(19) . . . . ?
C9 C10 C11 N3 179.6(15) . . . . ?
N2 C10 C11 N3 -5(2) . . . . ?
C9 C10 C11 C12 -6(3) . . . . ?
N2 C10 C11 C12 169.7(15) . . . . ?
N3 C11 C12 C13 -9(3) . . . . ?
C10 C11 C12 C13 177.9(15) . . . . ?
C11 C12 C13 C14 4(3) . . . . ?
C12 C13 C14 C15 0(3) . . . . ?
C13 C14 C15 N3 -1(3) . . . . ?
C11 N3 C15 C14 -2(2) . . . . ?
Mn1 N3 C15 C14 176.8(12) . . . . ?
C9 C8 C16 C21 -40(2) . . . . ?
C7 C8 C16 C21 152.5(15) . . . . ?
C9 C8 C16 C17 142.6(18) . . . . ?
C7 C8 C16 C17 -25(2) . . . . ?
C21 C16 C17 C18 1(3) . . . . ?
C8 C16 C17 C18 178.9(16) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 N4 -177.9(16) . . . . ?
C17 C18 C19 C20 5(3) . . . . ?
C22 N4 C19 C18 13(3) . . . . ?
C24 N4 C19 C18 172.1(18) . . . . ?
C22 N4 C19 C20 -169.3(16) . . . . ?
C24 N4 C19 C20 -10(3) . . . . ?
C18 C19 C20 C21 -6(3) . . . . ?
N4 C19 C20 C21 176.1(14) . . . . ?
C19 C20 C21 C16 5(3) . . . . ?
C17 C16 C21 C20 -3(3) . . . . ?
C8 C16 C21 C20 179.3(14) . . . . ?
C19 N4 C22 C23 -97.0(19) . . . . ?
C24 N4 C22 C23 102.2(18) . . . . ?
N4 C22 C23 O1 166.4(16) . . . . ?
C19 N4 C24 C25 85(2) . . . . ?
C22 N4 C24 C25 -114.9(17) . . . . ?
N4 C24 C25 O2 60(2) . . . . ?
C30 N5 C26 C27 -7(3) . . . . ?
Mn1 N5 C26 C27 172.9(14) . . . . ?
N5 C26 C27 C28 7(3) . . . . ?
C26 C27 C28 C29 -7(3) . . . . ?
C27 C28 C29 C30 6(3) . . . . ?
C26 N5 C30 C29 6(3) . . . . ?
Mn1 N5 C30 C29 -173.9(14) . . . . ?
C26 N5 C30 C31 -178.8(15) . . . . ?
Mn1 N5 C30 C31 2(2) . . . . ?
C28 C29 C30 N5 -5(3) . . . . ?
C28 C29 C30 C31 180.0(17) . . . . ?
C35 N6 C31 C32 5(3) . . . . ?
Mn1 N6 C31 C32 -177.8(12) . . . . ?
C35 N6 C31 C30 -177.9(15) . . . . ?
Mn1 N6 C31 C30 -1(2) . . . . ?
N5 C30 C31 N6 -1(2) . . . . ?
C29 C30 C31 N6 174.5(17) . . . . ?
N5 C30 C31 C32 176.6(15) . . . . ?
C29 C30 C31 C32 -8(3) . . . . ?
N6 C31 C32 C33 -2(2) . . . . ?
C30 C31 C32 C33 -178.8(15) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C31 C32 C33 C41 -179.1(15) . . . . ?
C41 C33 C34 C35 179.3(16) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C31 N6 C35 C34 -5(2) . . . . ?
Mn1 N6 C35 C34 178.2(11) . . . . ?
C31 N6 C35 C36 -177.0(16) . . . . ?
Mn1 N6 C35 C36 6(2) . . . . ?
C33 C34 C35 N6 1(3) . . . . ?
C33 C34 C35 C36 172.8(18) . . . . ?
C40 N7 C36 C37 -4(2) . . . . ?
Mn1 N7 C36 C37 177.7(12) . . . . ?
C40 N7 C36 C35 -177.1(16) . . . . ?
Mn1 N7 C36 C35 5(2) . . . . ?
N6 C35 C36 N7 -7(2) . . . . ?
C34 C35 C36 N7 -178.1(16) . . . . ?
N6 C35 C36 C37 -177.9(17) . . . . ?
C34 C35 C36 C37 11(3) . . . . ?
N7 C36 C37 C38 -2(3) . . . . ?
C35 C36 C37 C38 170(2) . . . . ?
C36 C37 C38 C39 4(3) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 N7 -6(3) . . . . ?
C36 N7 C40 C39 8(3) . . . . ?
Mn1 N7 C40 C39 -173.6(14) . . . . ?
C34 C33 C41 C46 19(3) . . . . ?
C32 C33 C41 C46 -162.8(17) . . . . ?
C34 C33 C41 C42 -159.3(17) . . . . ?
C32 C33 C41 C42 18(3) . . . . ?
C33 C41 C42 C43 173.3(15) . . . . ?
C46 C41 C42 C43 -6(2) . . . . ?
C41 C42 C43 C44 6(3) . . . . ?
C47 N8 C44 C45 -28(3) . . . . ?
C49 N8 C44 C45 178.3(17) . . . . ?
C47 N8 C44 C43 152.8(16) . . . . ?
C49 N8 C44 C43 -1(3) . . . . ?
C42 C43 C44 N8 178.0(18) . . . . ?
C42 C43 C44 C45 -2(3) . . . . ?
N8 C44 C45 C46 176.5(17) . . . . ?
C43 C44 C45 C46 -4(3) . . . . ?
C44 C45 C46 C41 4(3) . . . . ?
C33 C41 C46 C45 -177.8(18) . . . . ?
C42 C41 C46 C45 1(3) . . . . ?
C44 N8 C47 C48 119(2) . . . . ?
C49 N8 C47 C48 -85.6(18) . . . . ?
N8 C47 C48 O3 -67(2) . . . . ?
C44 N8 C49 C50 -74.6(19) . . . . ?
C47 N8 C49 C50 128.9(13) . . . . ?
N8 C49 C50 O4 -95.5(19) . . . . ?
C55 N9 C51 C52 0(3) . . . . ?
Mn2 N9 C51 C52 176.4(12) . . . . ?
N9 C51 C52 C53 3(3) . . . . ?
C51 C52 C53 C54 -2(3) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
C51 N9 C55 C54 -4(3) . . . . ?
Mn2 N9 C55 C54 179.2(14) . . . . ?
C51 N9 C55 C56 179.4(16) . . . . ?
Mn2 N9 C55 C56 2.4(19) . . . . ?
C53 C54 C55 N9 5(3) . . . . ?
C53 C54 C55 C56 -178.7(17) . . . . ?
C60 N10 C56 C57 -6(3) . . . . ?
Mn2 N10 C56 C57 178.1(13) . . . . ?
C60 N10 C56 C55 179.2(15) . . . . ?
Mn2 N10 C56 C55 3(2) . . . . ?
N9 C55 C56 N10 -3(2) . . . . ?
C54 C55 C56 N10 179.5(15) . . . . ?
N9 C55 C56 C57 -179.0(16) . . . . ?
C54 C55 C56 C57 4(3) . . . . ?
N10 C56 C57 C58 6(3) . . . . ?
C55 C56 C57 C58 -179.3(17) . . . . ?
C56 C57 C58 C66 175.6(19) . . . . ?
C56 C57 C58 C59 -1(2) . . . . ?
C57 C58 C59 C60 -3(3) . . . . ?
C66 C58 C59 C60 179.9(18) . . . . ?
C58 C59 C60 N10 3(3) . . . . ?
C58 C59 C60 C61 -174.8(17) . . . . ?
C56 N10 C60 C59 1(3) . . . . ?
Mn2 N10 C60 C59 177.2(14) . . . . ?
C56 N10 C60 C61 179.4(15) . . . . ?
Mn2 N10 C60 C61 -4(2) . . . . ?
C65 N11 C61 C62 1(3) . . . . ?
Mn2 N11 C61 C62 179.2(14) . . . . ?
C65 N11 C61 C60 178.5(15) . . . . ?
Mn2 N11 C61 C60 -3(2) . . . . ?
C59 C60 C61 N11 -177.2(17) . . . . ?
N10 C60 C61 N11 4(2) . . . . ?
C59 C60 C61 C62 1(3) . . . . ?
N10 C60 C61 C62 -177.5(17) . . . . ?
N11 C61 C62 C63 -2(3) . . . . ?
C60 C61 C62 C63 -179.7(17) . . . . ?
C61 C62 C63 C64 5(3) . . . . ?
C62 C63 C64 C65 -6(3) . . . . ?
C61 N11 C65 C64 -2(3) . . . . ?
Mn2 N11 C65 C64 179.3(14) . . . . ?
C63 C64 C65 N11 5(3) . . . . ?
C57 C58 C66 C71 158(2) . . . . ?
C59 C58 C66 C71 -25(3) . . . . ?
C57 C58 C66 C67 -16(3) . . . . ?
C59 C58 C66 C67 160.3(17) . . . . ?
C71 C66 C67 C68 5(3) . . . . ?
C58 C66 C67 C68 179.7(19) . . . . ?
C66 C67 C68 C69 -10(3) . . . . ?
C72 N12 C69 C70 -159.4(17) . . . . ?
C74 N12 C69 C70 3(3) . . . . ?
C72 N12 C69 C68 23(3) . . . . ?
C74 N12 C69 C68 -174.1(17) . . . . ?
C67 C68 C69 C70 13(3) . . . . ?
C67 C68 C69 N12 -169.9(19) . . . . ?
N12 C69 C70 C71 172.6(18) . . . . ?
C68 C69 C70 C71 -10(3) . . . . ?
C69 C70 C71 C66 6(3) . . . . ?
C67 C66 C71 C70 -3(3) . . . . ?
C58 C66 C71 C70 -177.3(17) . . . . ?
C69 N12 C72 C73 -116.2(17) . . . . ?
C74 N12 C72 C73 81.2(17) . . . . ?
N12 C72 C73 O5 78.3(19) . . . . ?
C69 N12 C74 C75 77.9(19) . . . . ?
C72 N12 C74 C75 -119.0(15) . . . . ?
N12 C74 C75 O6 130.4(16) . . . . ?
C80 N13 C76 C77 0(3) . . . . ?
Mn2 N13 C76 C77 -173.2(12) . . . . ?
N13 C76 C77 C78 -2(3) . . . . ?
C76 C77 C78 C79 1(3) . . . . ?
C77 C78 C79 C80 1(3) . . . . ?
C76 N13 C80 C79 3(2) . . . . ?
Mn2 N13 C80 C79 175.9(12) . . . . ?
C76 N13 C80 C81 -179.8(15) . . . . ?
Mn2 N13 C80 C81 -7.0(17) . . . . ?
C78 C79 C80 N13 -3(3) . . . . ?
C78 C79 C80 C81 -179.9(17) . . . . ?
C85 N14 C81 C82 -4(3) . . . . ?
Mn2 N14 C81 C82 173.2(12) . . . . ?
C85 N14 C81 C80 176.1(15) . . . . ?
Mn2 N14 C81 C80 -7(2) . . . . ?
N13 C80 C81 N14 9(2) . . . . ?
C79 C80 C81 N14 -174.6(16) . . . . ?
N13 C80 C81 C82 -171.2(13) . . . . ?
C79 C80 C81 C82 6(3) . . . . ?
N14 C81 C82 C83 12(3) . . . . ?
C80 C81 C82 C83 -168.2(16) . . . . ?
C81 C82 C83 C84 -16(3) . . . . ?
C81 C82 C83 C91 177.6(14) . . . . ?
C82 C83 C84 C85 13(3) . . . . ?
C91 C83 C84 C85 178.8(15) . . . . ?
C81 N14 C85 C84 0(3) . . . . ?
Mn2 N14 C85 C84 -177.3(12) . . . . ?
C81 N14 C85 C86 -176.6(15) . . . . ?
Mn2 N14 C85 C86 6(2) . . . . ?
C83 C84 C85 N14 -4(3) . . . . ?
C83 C84 C85 C86 172.3(16) . . . . ?
C90 N15 C86 C87 -5(3) . . . . ?
Mn2 N15 C86 C87 -175.7(15) . . . . ?
C90 N15 C86 C85 -175.9(14) . . . . ?
Mn2 N15 C86 C85 13.3(19) . . . . ?
N14 C85 C86 N15 -12(2) . . . . ?
C84 C85 C86 N15 171.2(16) . . . . ?
N14 C85 C86 C87 176.6(17) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
N15 C86 C87 C88 9(3) . . . . ?
C85 C86 C87 C88 179.3(16) . . . . ?
C86 C87 C88 C89 -8(3) . . . . ?
C87 C88 C89 C90 2(3) . . . . ?
C88 C89 C90 N15 3(3) . . . . ?
C86 N15 C90 C89 -2(3) . . . . ?
Mn2 N15 C90 C89 168.9(14) . . . . ?
C84 C83 C91 C96 42(3) . . . . ?
C82 C83 C91 C96 -151(2) . . . . ?
C84 C83 C91 C92 -147.0(19) . . . . ?
C82 C83 C91 C92 19(3) . . . . ?
C96 C91 C92 C93 -6(3) . . . . ?
C83 C91 C92 C93 -177.0(18) . . . . ?
C91 C92 C93 C94 -3(3) . . . . ?
C99 N16 C94 C93 24(3) . . . . ?
C97 N16 C94 C93 166(2) . . . . ?
C99 N16 C94 C95 -170.5(18) . . . . ?
C97 N16 C94 C95 -28(3) . . . . ?
C92 C93 C94 N16 174.6(19) . . . . ?
C92 C93 C94 C95 7(3) . . . . ?
N16 C94 C95 C96 -172(2) . . . . ?
C93 C94 C95 C96 -4(3) . . . . ?
C92 C91 C96 C95 10(3) . . . . ?
C83 C91 C96 C95 -178.7(18) . . . . ?
C94 C95 C96 C91 -5(3) . . . . ?
C94 N16 C97 C98 99(2) . . . . ?
C99 N16 C97 C98 -116.0(19) . . . . ?
N16 C97 C98 O7 66(3) . . . . ?
C94 N16 C99 C100 -86(2) . . . . ?
C97 N16 C99 C100 130.8(17) . . . . ?
N16 C99 C100 O8 -71(2) . . . . ?
