#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:32:09 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179975 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/69/7026971.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_7026971
loop_
_publ_author_name
'Zahran, Zaki N.'
'Lee, Jonghyuk'
'Alguindigue, Susan S.'
'Khan, Masood A.'
'Richter-Addo, George B.'
_publ_section_title
;
 Synthesis, characterization and molecular structures of six-coordinate
 manganese nitrosyl porphyrinsElectronic supplementary information (ESI)
 available: Molecular structure of (TTP)Mn(NO)(1-MeIm). See
 http://www.rsc.org/suppdata/dt/b3/b308143p/
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              44
_journal_page_last               50
_journal_paper_doi               10.1039/b308143p
_journal_year                    2004
_chemical_formula_sum            'C52.28 H42.56 Cl0.56 Mn N7 O'
_chemical_formula_weight         859.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.7090(10)
_cell_angle_beta                 90.8320(10)
_cell_angle_gamma                97.3400(10)
_cell_formula_units_Z            3
_cell_length_a                   14.9067(8)
_cell_length_b                   15.0365(8)
_cell_length_c                   15.8656(9)
_cell_measurement_reflns_used    8729
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      3.6
_cell_volume                     3407.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36783
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9036
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker(2001)SADABS,BrukerAXSInc.,Madison,WI
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1343
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.257
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13983
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0838P)²+10.4876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                13129
_reflns_number_total             13983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308143psup1.cif
_cod_data_source_block           gr315m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn -0.66364(3) 0.43313(3) 0.27928(2) 0.01876(9) Uani 1 1 d . . .
O1 O -0.52671(16) 0.58655(16) 0.30228(15) 0.0374(6) Uani 1 1 d . . .
N1 N -0.64854(16) 0.41818(16) 0.40173(14) 0.0204(5) Uani 1 1 d . . .
N2 N -0.58093(15) 0.33573(16) 0.23615(15) 0.0197(5) Uani 1 1 d . . .
N3 N -0.68811(15) 0.43807(16) 0.15491(14) 0.0204(5) Uani 1 1 d . . .
N4 N -0.76024(16) 0.51600(16) 0.31970(15) 0.0220(5) Uani 1 1 d . . .
N5 N -0.58223(16) 0.52172(17) 0.29434(15) 0.0228(5) Uani 1 1 d . . .
N6 N -0.77188(16) 0.32507(17) 0.25751(15) 0.0229(5) Uani 1 1 d . . .
N7 N -0.89418(17) 0.23786(18) 0.28197(17) 0.0290(6) Uani 1 1 d . . .
C1 C -0.68954(19) 0.4632(2) 0.47490(17) 0.0222(6) Uani 1 1 d . . .
C2 C -0.6584(2) 0.4361(2) 0.55000(18) 0.0242(6) Uani 1 1 d . . .
H2A H -0.6760 0.4574 0.6082 0.029 Uiso 1 1 calc R . .
C3 C -0.59975(19) 0.3747(2) 0.52218(18) 0.0234(6) Uani 1 1 d . . .
H3A H -0.5684 0.3447 0.5571 0.028 Uiso 1 1 calc R . .
C4 C -0.59366(18) 0.36312(19) 0.42906(18) 0.0208(6) Uani 1 1 d . . .
C5 C -0.54082(18) 0.3024(2) 0.37637(18) 0.0219(6) Uani 1 1 d . . .
C6 C -0.53412(18) 0.29255(19) 0.28594(18) 0.0214(6) Uani 1 1 d . . .
C7 C -0.4738(2) 0.2367(2) 0.23248(19) 0.0247(6) Uani 1 1 d . . .
H7A H -0.4341 0.2002 0.2512 0.030 Uiso 1 1 calc R . .
C8 C -0.4847(2) 0.2464(2) 0.15046(19) 0.0253(6) Uani 1 1 d . . .
H8A H -0.4538 0.2181 0.1009 0.030 Uiso 1 1 calc R . .
C9 C -0.55176(19) 0.30748(19) 0.15266(18) 0.0217(6) Uani 1 1 d . . .
C10 C -0.58219(19) 0.33396(19) 0.07976(17) 0.0220(6) Uani 1 1 d . . .
C11 C -0.64661(19) 0.3934(2) 0.08227(17) 0.0224(6) Uani 1 1 d . . .
C12 C -0.6822(2) 0.4156(2) 0.00596(18) 0.0251(6) Uani 1 1 d . . .
H12A H -0.6653 0.3936 -0.0524 0.030 Uiso 1 1 calc R . .
C13 C -0.7437(2) 0.4730(2) 0.03304(18) 0.0258(6) Uani 1 1 d . . .
H13A H -0.7788 0.4988 -0.0028 0.031 Uiso 1 1 calc R . .
C14 C -0.74693(19) 0.48855(19) 0.12672(17) 0.0216(6) Uani 1 1 d . . .
C15 C -0.80312(19) 0.5443(2) 0.17901(18) 0.0235(6) Uani 1 1 d . . .
C16 C -0.8078(2) 0.5585(2) 0.26909(18) 0.0234(6) Uani 1 1 d . . .
C17 C -0.8638(2) 0.6184(2) 0.3225(2) 0.0305(7) Uani 1 1 d . . .
H17A H -0.9025 0.6558 0.3036 0.037 Uiso 1 1 calc R . .
C18 C -0.8511(2) 0.6113(2) 0.4056(2) 0.0338(8) Uani 1 1 d . . .
H18A H -0.8795 0.6427 0.4556 0.041 Uiso 1 1 calc R . .
C19 C -0.7866(2) 0.5473(2) 0.40350(18) 0.0247(6) Uani 1 1 d . . .
C20 C -0.7549(2) 0.5224(2) 0.47679(18) 0.0250(6) Uani 1 1 d . . .
C21 C -0.48895(19) 0.2441(2) 0.41743(18) 0.0237(6) Uani 1 1 d . . .
C22 C -0.5037(2) 0.1479(2) 0.3880(2) 0.0277(7) Uani 1 1 d . . .
H22A H -0.5474 0.1190 0.3418 0.033 Uiso 1 1 calc R . .
C23 C -0.4548(2) 0.0933(2) 0.4259(2) 0.0331(7) Uani 1 1 d . . .
H23A H -0.4661 0.0276 0.4051 0.040 Uiso 1 1 calc R . .
C24 C -0.3900(2) 0.1331(2) 0.4930(2) 0.0337(7) Uani 1 1 d . . .
C25 C -0.3760(2) 0.2293(2) 0.5221(2) 0.0309(7) Uani 1 1 d . . .
H25A H -0.3320 0.2580 0.5681 0.037 Uiso 1 1 calc R . .
C26 C -0.42435(19) 0.2845(2) 0.48572(19) 0.0258(6) Uani 1 1 d . . .
H26A H -0.4135 0.3501 0.5073 0.031 Uiso 1 1 calc R . .
C27 C -0.3369(3) 0.0731(3) 0.5324(3) 0.0482(9) Uani 1 1 d . . .
H27A H -0.2748 0.1042 0.5480 0.072 Uiso 1 1 calc R . .
H27B H -0.3357 0.0132 0.4900 0.072 Uiso 1 1 calc R . .
H27C H -0.3658 0.0628 0.5849 0.072 Uiso 1 1 calc R . .
C28 C -0.5451(2) 0.2956(2) -0.00731(18) 0.0249(6) Uani 1 1 d . . .
C29 C -0.4816(2) 0.3500(2) -0.04268(19) 0.0319(7) Uani 1 1 d . . .
H29A H -0.4570 0.4101 -0.0088 0.038 Uiso 1 1 calc R . .
C30 C -0.4532(2) 0.3178(3) -0.1268(2) 0.0383(8) Uani 1 1 d . . .
H30A H -0.4093 0.3561 -0.1493 0.046 Uiso 1 1 calc R . .
C31 C -0.4880(3) 0.2311(3) -0.1780(2) 0.0424(9) Uani 1 1 d . . .
C32 C -0.5494(3) 0.1761(3) -0.1420(2) 0.0530(11) Uani 1 1 d . . .
H32A H -0.5731 0.1156 -0.1758 0.064 Uiso 1 1 calc R . .
C33 C -0.5773(3) 0.2069(2) -0.0576(2) 0.0420(9) Uani 1 1 d . . .
H33A H -0.6186 0.1671 -0.0341 0.050 Uiso 1 1 calc R . .
C34 C -0.4609(4) 0.1981(3) -0.2714(3) 0.0626(12) Uani 1 1 d . . .
H34A H -0.3978 0.2234 -0.2760 0.094 Uiso 1 1 calc R . .
H34B H -0.5002 0.2195 -0.3101 0.094 Uiso 1 1 calc R . .
H34C H -0.4674 0.1302 -0.2884 0.094 Uiso 1 1 calc R . .
C35 C -0.8655(2) 0.5901(2) 0.13441(18) 0.0251(6) Uani 1 1 d . . .
C36 C -0.8327(2) 0.6584(2) 0.0931(2) 0.0309(7) Uani 1 1 d . . .
H36A H -0.7695 0.6786 0.0950 0.037 Uiso 1 1 calc R . .
C37 C -0.8923(3) 0.6972(2) 0.0489(2) 0.0362(8) Uani 1 1 d . . .
H37A H -0.8690 0.7436 0.0211 0.043 Uiso 1 1 calc R . .
C38 C -0.9846(2) 0.6695(3) 0.0449(2) 0.0375(8) Uani 1 1 d . . .
C39 C -1.0170(2) 0.6029(2) 0.0869(2) 0.0354(8) Uani 1 1 d . . .
H39A H -1.0805 0.5843 0.0860 0.042 Uiso 1 1 calc R . .
C40 C -0.9590(2) 0.5629(2) 0.1301(2) 0.0305(7) Uani 1 1 d . . .
H40A H -0.9831 0.5163 0.1574 0.037 Uiso 1 1 calc R . .
C41 C -1.0495(3) 0.7117(3) -0.0023(3) 0.0543(10) Uani 1 1 d . . .
H41A H -1.0962 0.7350 0.0371 0.082 Uiso 1 1 calc R . .
H41B H -1.0782 0.6645 -0.0533 0.082 Uiso 1 1 calc R . .
H41C H -1.0164 0.7632 -0.0215 0.082 Uiso 1 1 calc R . .
C42 C -0.7952(2) 0.5611(2) 0.56200(18) 0.0252(6) Uani 1 1 d . . .
C43 C -0.8871(2) 0.5355(2) 0.5728(2) 0.0310(7) Uani 1 1 d . . .
H43A H -0.9230 0.4920 0.5268 0.037 Uiso 1 1 calc R . .
C44 C -0.9262(2) 0.5736(3) 0.6510(2) 0.0365(8) Uani 1 1 d . . .
H44A H -0.9889 0.5567 0.6570 0.044 Uiso 1 1 calc R . .
C45 C -0.8756(2) 0.6353(2) 0.7199(2) 0.0363(8) Uani 1 1 d . . .
C46 C -0.7842(3) 0.6599(2) 0.7090(2) 0.0345(8) Uani 1 1 d . . .
H46A H -0.7483 0.7025 0.7556 0.041 Uiso 1 1 calc R . .
C47 C -0.7442(2) 0.6238(2) 0.63164(19) 0.0310(7) Uani 1 1 d . . .
H47A H -0.6816 0.6418 0.6260 0.037 Uiso 1 1 calc R . .
C48 C -0.9169(3) 0.6723(3) 0.8059(2) 0.0510(10) Uani 1 1 d . . .
H48A H -0.9829 0.6570 0.7989 0.077 Uiso 1 1 calc R . .
H48B H -0.9005 0.7398 0.8249 0.077 Uiso 1 1 calc R . .
H48C H -0.8940 0.6440 0.8497 0.077 Uiso 1 1 calc R . .
C49 C -0.8112(2) 0.2714(2) 0.1792(2) 0.0284(7) Uani 1 1 d . . .
H49A H -0.7888 0.2720 0.1235 0.034 Uiso 1 1 calc R . .
C50 C -0.8867(2) 0.2171(2) 0.1931(2) 0.0327(7) Uani 1 1 d . . .
H50A H -0.9263 0.1737 0.1502 0.039 Uiso 1 1 calc R . .
C51 C -0.8242(2) 0.3025(2) 0.3177(2) 0.0262(6) Uani 1 1 d . . .
H51A H -0.8134 0.3289 0.3787 0.031 Uiso 1 1 calc R . .
C52 C -0.9649(2) 0.1977(3) 0.3296(3) 0.0408(8) Uani 1 1 d . . .
H52A H -0.9438 0.2083 0.3906 0.061 Uiso 1 1 calc R . .
H52B H -0.9787 0.1308 0.3030 0.061 Uiso 1 1 calc R . .
H52C H -1.0196 0.2271 0.3272 0.061 Uiso 1 1 calc R . .
Mn2 Mn 0.00285(12) -0.00938(9) 0.50147(12) 0.0187(2) Uani 0.50 1 d P . -1
N11 N -0.0705(4) 0.0792(4) 0.4602(4) 0.0248(15) Uani 0.50 1 d PU A -1
N12 N -0.1813(3) 0.1090(3) 0.3689(3) 0.0250(11) Uani 0.50 1 d P A -1
C77 C -0.1299(4) 0.0447(4) 0.3798(4) 0.0239(12) Uani 0.50 1 d P A -1
H77A H -0.1317 -0.0151 0.3408 0.029 Uiso 0.50 1 calc PR A -1
C78 C -0.1616(4) 0.1842(4) 0.4398(4) 0.0319(15) Uani 0.50 1 d P A -1
H78A H -0.1877 0.2402 0.4513 0.038 Uiso 0.50 1 calc PR A -1
C79 C -0.0965(4) 0.1624(4) 0.4907(4) 0.0252(14) Uani 0.50 1 d P A -1
H79A H -0.0719 0.2039 0.5440 0.030 Uiso 0.50 1 calc PR A -1
C80 C -0.2527(4) 0.0977(5) 0.2992(4) 0.0310(12) Uani 0.50 1 d P A -1
H80A H -0.2523 0.0379 0.2563 0.046 Uiso 0.50 1 calc PR A -1
H80B H -0.2408 0.1481 0.2703 0.046 Uiso 0.50 1 calc PR A -1
H80C H -0.3119 0.0995 0.3250 0.046 Uiso 0.50 1 calc PR A -1
N10 N 0.0716(6) -0.0737(5) 0.5465(5) 0.0327(19) Uani 0.50 1 d P B -1
O2 O 0.1060(4) -0.1346(4) 0.5522(4) 0.0425(13) Uani 0.50 1 d P B -1
C81 C 0.2403(5) -0.0878(3) 0.7206(3) 0.0310(12) Uani 0.20 1 d PDU C -1
H81A H 0.2584 -0.1386 0.6737 0.037 Uiso 0.20 1 calc PR C -1
H81B H 0.1754 -0.1039 0.7302 0.037 Uiso 0.20 1 calc PR C -1
Cl1 Cl 0.3034(2) -0.0777(2) 0.81495(19) 0.0312(8) Uani 0.20 1 d PDU C -1
Cl2 Cl 0.2554(4) 0.0139(3) 0.6887(3) 0.0673(16) Uani 0.20 1 d PDU C -1
N8 N 0.00892(15) -0.08118(16) 0.37798(15) 0.0209(5) Uani 1 1 d . . .
N9 N 0.11642(15) 0.07797(16) 0.48508(15) 0.0207(5) Uani 1 1 d . . .
C53 C -0.05304(19) -0.1545(2) 0.33562(18) 0.0235(6) Uani 1 1 d . . .
C54 C -0.0271(2) -0.1900(2) 0.24766(19) 0.0289(7) Uani 1 1 d . . .
H54A H -0.0587 -0.2408 0.2048 0.035 Uiso 1 1 calc R . .
C55 C 0.0502(2) -0.1378(2) 0.2377(2) 0.0299(7) Uani 1 1 d . . .
H55A H 0.0829 -0.1442 0.1860 0.036 Uiso 1 1 calc R . .
C56 C 0.07440(19) -0.0705(2) 0.31983(18) 0.0232(6) Uani 1 1 d . . .
C57 C 0.15271(19) -0.00497(19) 0.33640(18) 0.0217(6) Uani 1 1 d . . .
C58 C 0.17142(18) 0.06419(19) 0.41512(18) 0.0210(6) Uani 1 1 d . . .
C59 C 0.2511(2) 0.1323(2) 0.4341(2) 0.0274(7) Uani 1 1 d . . .
H59A H 0.3000 0.1373 0.3971 0.033 Uiso 1 1 calc R . .
C60 C 0.2432(2) 0.1875(2) 0.5142(2) 0.0281(7) Uani 1 1 d . . .
H60A H 0.2849 0.2397 0.5438 0.034 Uiso 1 1 calc R . .
C61 C 0.16003(18) 0.15270(19) 0.54654(18) 0.0219(6) Uani 1 1 d . . .
C62 C 0.13092(19) 0.19027(19) 0.62975(18) 0.0224(6) Uani 1 1 d . . .
C63 C 0.21922(19) -0.0081(2) 0.26641(18) 0.0232(6) Uani 1 1 d . . .
C64 C 0.2542(2) -0.0907(2) 0.2282(2) 0.0305(7) Uani 1 1 d . . .
H64A H 0.2364 -0.1448 0.2476 0.037 Uiso 1 1 calc R . .
C65 C 0.3149(2) -0.0936(2) 0.1619(2) 0.0366(8) Uani 1 1 d . . .
H65A H 0.3370 -0.1503 0.1359 0.044 Uiso 1 1 calc R . .
C66 C 0.3439(2) -0.0152(2) 0.1331(2) 0.0367(8) Uani 1 1 d . . .
C67 C 0.3108(2) 0.0662(2) 0.1719(2) 0.0340(7) Uani 1 1 d . . .
H67A H 0.3308 0.1208 0.1540 0.041 Uiso 1 1 calc R . .
C68 C 0.2489(2) 0.0697(2) 0.2367(2) 0.0287(7) Uani 1 1 d . . .
H68A H 0.2262 0.1264 0.2613 0.034 Uiso 1 1 calc R . .
C69 C 0.4100(3) -0.0193(3) 0.0611(3) 0.0553(11) Uani 1 1 d . . .
H69A H 0.3844 0.0031 0.0144 0.083 Uiso 1 1 calc R . .
H69B H 0.4214 -0.0836 0.0378 0.083 Uiso 1 1 calc R . .
H69C H 0.4671 0.0198 0.0846 0.083 Uiso 1 1 calc R . .
C70 C 0.18820(19) 0.2740(2) 0.68597(18) 0.0235(6) Uani 1 1 d . . .
C71 C 0.1561(2) 0.3598(2) 0.70769(19) 0.0262(6) Uani 1 1 d . . .
H71A H 0.0963 0.3642 0.6893 0.031 Uiso 1 1 calc R . .
C72 C 0.2102(2) 0.4383(2) 0.7555(2) 0.0284(7) Uani 1 1 d . . .
H72A H 0.1865 0.4957 0.7708 0.034 Uiso 1 1 calc R . .
C73 C 0.2992(2) 0.4349(2) 0.78191(18) 0.0271(7) Uani 1 1 d . . .
C74 C 0.3301(2) 0.3491(2) 0.76264(19) 0.0275(7) Uani 1 1 d . . .
H74A H 0.3895 0.3446 0.7820 0.033 Uiso 1 1 calc R . .
C75 C 0.2755(2) 0.2697(2) 0.71550(19) 0.0269(7) Uani 1 1 d . . .
H75A H 0.2980 0.2116 0.7033 0.032 Uiso 1 1 calc R . .
C76 C 0.3609(3) 0.5219(2) 0.8270(2) 0.0377(8) Uani 1 1 d . . .
H76A H 0.4145 0.5053 0.8527 0.057 Uiso 1 1 calc R . .
H76B H 0.3288 0.5600 0.8731 0.057 Uiso 1 1 calc R . .
H76C H 0.3797 0.5571 0.7846 0.057 Uiso 1 1 calc R . .
C82 C -0.1520(12) -0.0303(3) 0.0170(3) 0.020(3) Uani 0.12 1 d PDU D 1
H82A H -0.1007 -0.0546 -0.0161 0.024 Uiso 0.12 1 calc PR D 1
H82B H -0.2061 -0.0443 -0.0235 0.024 Uiso 0.12 1 calc PR D 1
Cl4 Cl -0.1269(9) 0.0878(2) 0.0591(5) 0.086(3) Uani 0.12 1 d PDU D 1
Cl3 Cl -0.1725(11) -0.0836(4) 0.1003(5) 0.110(4) Uani 0.12 1 d PDU D 1
C82' C -0.1016(4) -0.0322(4) 0.1069(5) 0.033(4) Uani 0.10 1 d PDU E 2
H82C H -0.1135 -0.0103 0.1695 0.040 Uiso 0.10 1 calc PR E 2
H82D H -0.0549 -0.0743 0.1013 0.040 Uiso 0.10 1 calc PR E 2
Cl4' Cl -0.1996(4) -0.0910(5) 0.0496(8) 0.088(4) Uani 0.10 1 d PDU E 2
Cl3' Cl -0.0630(7) 0.0612(5) 0.0669(8) 0.106(5) Uani 0.10 1 d PDU E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N5 Mn1 N3 91.13(10) . .
N5 Mn1 N1 94.19(10) . .
N3 Mn1 N1 174.68(9) . .
N5 Mn1 N2 94.68(11) . .
N3 Mn1 N2 89.68(9) . .
N1 Mn1 N2 89.92(10) . .
N5 Mn1 N4 93.11(11) . .
N3 Mn1 N4 90.02(10) . .
N1 Mn1 N4 89.65(10) . .
N2 Mn1 N4 172.21(9) . .
N5 Mn1 N6 176.76(11) . .
N3 Mn1 N6 86.85(9) . .
N1 Mn1 N6 87.84(9) . .
N2 Mn1 N6 87.84(9) . .
N4 Mn1 N6 84.38(9) . .
C4 N1 C1 106.3(2) . .
C4 N1 Mn1 126.86(18) . .
C1 N1 Mn1 126.8(2) . .
C6 N2 C9 105.9(2) . .
C6 N2 Mn1 126.96(18) . .
C9 N2 Mn1 126.8(2) . .
C14 N3 C11 106.5(2) . .
C14 N3 Mn1 126.90(18) . .
C11 N3 Mn1 126.5(2) . .
C19 N4 C16 106.0(2) . .
C19 N4 Mn1 127.3(2) . .
C16 N4 Mn1 126.54(19) . .
O1 N5 Mn1 176.6(2) . .
C51 N6 C49 105.3(2) . .
C51 N6 Mn1 125.97(19) . .
C49 N6 Mn1 128.3(2) . .
C51 N7 C50 107.2(3) . .
C51 N7 C52 125.9(3) . .
C50 N7 C52 126.9(3) . .
N1 C1 C20 126.1(3) . .
N1 C1 C2 109.7(2) . .
C20 C1 C2 124.2(3) . .
C3 C2 C1 107.3(2) . .
C3 C2 H2A 126.4 . .
C1 C2 H2A 126.4 . .
C2 C3 C4 107.1(3) . .
C2 C3 H3A 126.4 . .
C4 C3 H3A 126.4 . .
N1 C4 C5 126.5(3) . .
N1 C4 C3 109.6(2) . .
C5 C4 C3 123.8(3) . .
C4 C5 C6 123.5(3) . .
C4 C5 C21 118.8(2) . .
C6 C5 C21 117.7(2) . .
N2 C6 C5 126.0(3) . .
N2 C6 C7 109.9(2) . .
C5 C6 C7 124.1(3) . .
C8 C7 C6 107.0(3) . .
C8 C7 H7A 126.5 . .
C6 C7 H7A 126.5 . .
C7 C8 C9 107.0(3) . .
C7 C8 H8A 126.5 . .
C9 C8 H8A 126.5 . .
N2 C9 C10 125.6(3) . .
N2 C9 C8 110.2(2) . .
C10 C9 C8 124.2(3) . .
C11 C10 C9 124.0(3) . .
C11 C10 C28 116.7(3) . .
C9 C10 C28 119.2(3) . .
N3 C11 C10 126.7(3) . .
N3 C11 C12 109.5(3) . .
C10 C11 C12 123.8(3) . .
C13 C12 C11 107.1(3) . .
C13 C12 H12A 126.5 . .
C11 C12 H12A 126.5 . .
C12 C13 C14 107.6(3) . .
C12 C13 H13A 126.2 . .
C14 C13 H13A 126.2 . .
N3 C14 C15 125.8(3) . .
N3 C14 C13 109.3(2) . .
C15 C14 C13 124.9(3) . .
C14 C15 C16 125.3(3) . .
C14 C15 C35 117.2(2) . .
C16 C15 C35 117.5(3) . .
N4 C16 C15 125.2(3) . .
N4 C16 C17 110.1(2) . .
C15 C16 C17 124.7(3) . .
C18 C17 C16 106.8(3) . .
C18 C17 H17A 126.6 . .
C16 C17 H17A 126.6 . .
C17 C18 C19 107.2(3) . .
C17 C18 H18A 126.4 . .
C19 C18 H18A 126.4 . .
N4 C19 C20 125.6(3) . .
N4 C19 C18 109.8(3) . .
C20 C19 C18 124.6(3) . .
C1 C20 C19 124.3(3) . .
C1 C20 C42 118.4(3) . .
C19 C20 C42 117.3(3) . .
C22 C21 C26 118.2(3) . .
C22 C21 C5 120.5(3) . .
C26 C21 C5 121.3(3) . .
C21 C22 C23 120.6(3) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C22 121.3(3) . .
C24 C23 H23A 119.3 . .
C22 C23 H23A 119.3 . .
C23 C24 C25 117.6(3) . .
C23 C24 C27 120.7(3) . .
C25 C24 C27 121.7(3) . .
C26 C25 C24 121.8(3) . .
C26 C25 H25A 119.1 . .
C24 C25 H25A 119.1 . .
C25 C26 C21 120.4(3) . .
C25 C26 H26A 119.8 . .
C21 C26 H26A 119.8 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C33 117.9(3) . .
C29 C28 C10 120.9(3) . .
C33 C28 C10 121.1(3) . .
C28 C29 C30 121.1(3) . .
C28 C29 H29A 119.4 . .
C30 C29 H29A 119.4 . .
C31 C30 C29 120.9(3) . .
C31 C30 H30A 119.5 . .
C29 C30 H30A 119.5 . .
C30 C31 C32 118.0(3) . .
C30 C31 C34 120.9(4) . .
C32 C31 C34 121.1(4) . .
C31 C32 C33 121.6(3) . .
C31 C32 H32A 119.2 . .
C33 C32 H32A 119.2 . .
C28 C33 C32 120.4(3) . .
C28 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C40 117.8(3) . .
C36 C35 C15 121.6(3) . .
C40 C35 C15 120.6(3) . .
C37 C36 C35 120.3(3) . .
C37 C36 H36A 119.9 . .
C35 C36 H36A 119.9 . .
C38 C37 C36 121.3(3) . .
C38 C37 H37A 119.4 . .
C36 C37 H37A 119.4 . .
C39 C38 C37 118.4(3) . .
C39 C38 C41 120.1(3) . .
C37 C38 C41 121.5(4) . .
C38 C39 C40 121.2(3) . .
C38 C39 H39A 119.4 . .
C40 C39 H39A 119.4 . .
C39 C40 C35 121.0(3) . .
C39 C40 H40A 119.5 . .
C35 C40 H40A 119.5 . .
C38 C41 H41A 109.5 . .
C38 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C38 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C47 C42 C43 118.3(3) . .
C47 C42 C20 122.0(3) . .
C43 C42 C20 119.7(3) . .
C44 C43 C42 120.1(3) . .
C44 C43 H43A 119.9 . .
C42 C43 H43A 119.9 . .
C45 C44 C43 121.5(3) . .
C45 C44 H44A 119.3 . .
C43 C44 H44A 119.3 . .
C44 C45 C46 118.1(3) . .
C44 C45 C48 121.2(3) . .
C46 C45 C48 120.6(3) . .
C47 C46 C45 121.4(3) . .
C47 C46 H46A 119.3 . .
C45 C46 H46A 119.3 . .
C46 C47 C42 120.5(3) . .
C46 C47 H47A 119.7 . .
C42 C47 H47A 119.7 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 N6 109.9(3) . .
C50 C49 H49A 125.0 . .
N6 C49 H49A 125.0 . .
C49 C50 N7 106.0(3) . .
C49 C50 H50A 127.0 . .
N7 C50 H50A 127.0 . .
N6 C51 N7 111.6(3) . .
N6 C51 H51A 124.2 . .
N7 C51 H51A 124.2 . .
N7 C52 H52A 109.5 . .
N7 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N7 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
N10 Mn2 N9 98.3(3) . 2_556
N10 Mn2 N8 96.0(3) . .
N9 Mn2 N8 92.97(11) 2_556 .
N10 Mn2 N9 90.0(3) . .
N9 Mn2 N9 171.31(9) 2_556 .
N8 Mn2 N9 88.70(12) . .
N10 Mn2 N8 92.1(3) . 2_556
N9 Mn2 N8 88.90(12) 2_556 2_556
N8 Mn2 N8 171.28(10) . 2_556
N9 Mn2 N8 88.21(10) . 2_556
N10 Mn2 N11 173.2(4) . .
N9 Mn2 N11 85.3(2) 2_556 .
N8 Mn2 N11 89.6(2) . .
N9 Mn2 N11 86.2(2) . .
N8 Mn2 N11 82.10(19) 2_556 .
C79 N11 C77 99.9(6) . .
C79 N11 Mn2 139.2(5) . .
C77 N11 Mn2 119.8(4) . .
C77 N12 C78 106.8(5) . .
C77 N12 C80 126.9(5) . .
C78 N12 C80 126.0(5) . .
N12 C77 N11 111.4(5) . .
N12 C77 H77A 124.3 . .
N11 C77 H77A 124.3 . .
N12 C78 C79 106.5(5) . .
N12 C78 H78A 126.7 . .
C79 C78 H78A 126.7 . .
N11 C79 C78 115.4(6) . .
N11 C79 H79A 122.3 . .
C78 C79 H79A 122.3 . .
O2 N10 Mn2 158.6(7) . .
Cl2 C81 Cl1 111.0(3) . .
Cl2 C81 H81A 109.4 . .
Cl1 C81 H81A 109.4 . .
Cl2 C81 H81B 109.4 . .
Cl1 C81 H81B 109.4 . .
H81A C81 H81B 108.0 . .
C53 N8 C56 106.6(2) . .
C53 N8 Mn2 124.75(19) . .
C56 N8 Mn2 128.67(19) . .
C53 N8 Mn2 126.85(19) . 2_556
C56 N8 Mn2 125.95(19) . 2_556
Mn2 N8 Mn2 8.72(10) . 2_556
C61 N9 C58 105.9(2) . .
C61 N9 Mn2 124.80(19) . 2_556
C58 N9 Mn2 129.33(18) . 2_556
C61 N9 Mn2 126.85(19) . .
C58 N9 Mn2 126.58(18) . .
Mn2 N9 Mn2 8.69(9) 2_556 .
N8 C53 C62 126.2(2) . 2_556
N8 C53 C54 109.8(2) . .
C62 C53 C54 124.0(3) 2_556 .
C55 C54 C53 107.0(3) . .
C55 C54 H54A 126.5 . .
C53 C54 H54A 126.5 . .
C54 C55 C56 107.4(3) . .
C54 C55 H55A 126.3 . .
C56 C55 H55A 126.3 . .
N8 C56 C57 126.2(2) . .
N8 C56 C55 109.2(2) . .
C57 C56 C55 124.6(3) . .
C56 C57 C58 123.4(3) . .
C56 C57 C63 118.4(2) . .
C58 C57 C63 118.3(2) . .
N9 C58 C57 125.5(2) . .
N9 C58 C59 109.8(2) . .
C57 C58 C59 124.7(3) . .
C60 C59 C58 107.1(3) . .
C60 C59 H59A 126.5 . .
C58 C59 H59A 126.5 . .
C59 C60 C61 107.2(3) . .
C59 C60 H60A 126.4 . .
C61 C60 H60A 126.4 . .
N9 C61 C62 126.3(3) . .
N9 C61 C60 110.1(2) . .
C62 C61 C60 123.6(2) . .
C53 C62 C61 124.6(2) 2_556 .
C53 C62 C70 117.9(2) 2_556 .
C61 C62 C70 117.5(2) . .
C68 C63 C64 117.5(3) . .
C68 C63 C57 121.8(3) . .
C64 C63 C57 120.6(3) . .
C65 C64 C63 120.3(3) . .
C65 C64 H64A 119.8 . .
C63 C64 H64A 119.8 . .
C66 C65 C64 121.4(3) . .
C66 C65 H65A 119.3 . .
C64 C65 H65A 119.3 . .
C67 C66 C65 118.2(3) . .
C67 C66 C69 121.0(3) . .
C65 C66 C69 120.8(3) . .
C66 C67 C68 121.2(3) . .
C66 C67 H67A 119.4 . .
C68 C67 H67A 119.4 . .
C67 C68 C63 121.4(3) . .
C67 C68 H68A 119.3 . .
C63 C68 H68A 119.3 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C75 C70 C71 118.1(3) . .
C75 C70 C62 121.4(3) . .
C71 C70 C62 120.5(3) . .
C72 C71 C70 120.8(3) . .
C72 C71 H71A 119.6 . .
C70 C71 H71A 119.6 . .
C71 C72 C73 121.2(3) . .
C71 C72 H72A 119.4 . .
C73 C72 H72A 119.4 . .
C74 C73 C72 117.9(3) . .
C74 C73 C76 120.9(3) . .
C72 C73 C76 121.2(3) . .
C73 C74 C75 121.1(3) . .
C73 C74 H74A 119.5 . .
C75 C74 H74A 119.5 . .
C74 C75 C70 120.8(3) . .
C74 C75 H75A 119.6 . .
C70 C75 H75A 119.6 . .
C73 C76 H76A 109.5 . .
C73 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C73 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
Cl4 C82 Cl3 109.9(3) . .
Cl4 C82 H82A 109.7 . .
Cl3 C82 H82A 109.7 . .
Cl4 C82 H82B 109.7 . .
Cl3 C82 H82B 109.7 . .
H82A C82 H82B 108.2 . .
Cl3' C82' Cl4' 109.8(3) . .
Cl3' C82' H82C 109.7 . .
Cl4' C82' H82C 109.7 . .
Cl3' C82' H82D 109.7 . .
Cl4' C82' H82D 109.7 . .
H82C C82' H82D 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N5 1.650(2) .
Mn1 N3 2.023(2) .
Mn1 N1 2.024(2) .
Mn1 N2 2.027(2) .
Mn1 N4 2.029(2) .
Mn1 N6 2.096(2) .
O1 N5 1.174(3) .
N1 C4 1.374(4) .
N1 C1 1.381(3) .
N2 C6 1.376(4) .
N2 C9 1.379(3) .
N3 C14 1.370(4) .
N3 C11 1.377(3) .
N4 C19 1.374(4) .
N4 C16 1.384(4) .
N6 C51 1.324(4) .
N6 C49 1.374(4) .
N7 C51 1.341(4) .
N7 C50 1.374(4) .
N7 C52 1.463(4) .
C1 C20 1.397(4) .
C1 C2 1.442(4) .
C2 C3 1.350(4) .
C2 H2A 0.9500 .
C3 C4 1.449(4) .
C3 H3A 0.9500 .
C4 C5 1.403(4) .
C5 C6 1.411(4) .
C5 C21 1.496(4) .
C6 C7 1.444(4) .
C7 C8 1.355(4) .
C7 H7A 0.9500 .
C8 C9 1.437(4) .
C8 H8A 0.9500 .
C9 C10 1.402(4) .
C10 C11 1.388(4) .
C10 C28 1.498(4) .
C11 C12 1.446(4) .
C12 C13 1.339(4) .
C12 H12A 0.9500 .
C13 C14 1.447(4) .
C13 H13A 0.9500 .
C14 C15 1.392(4) .
C15 C16 1.395(4) .
C15 C35 1.494(4) .
C16 C17 1.433(4) .
C17 C18 1.361(4) .
C17 H17A 0.9500 .
C18 C19 1.439(5) .
C18 H18A 0.9500 .
C19 C20 1.402(4) .
C20 C42 1.497(4) .
C21 C22 1.390(4) .
C21 C26 1.398(4) .
C22 C23 1.399(5) .
C22 H22A 0.9500 .
C23 C24 1.387(5) .
C23 H23A 0.9500 .
C24 C25 1.389(5) .
C24 C27 1.512(5) .
C25 C26 1.388(5) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.389(4) .
C28 C33 1.390(4) .
C29 C30 1.390(4) .
C29 H29A 0.9500 .
C30 C31 1.381(5) .
C30 H30A 0.9500 .
C31 C32 1.381(6) .
C31 C34 1.516(5) .
C32 C33 1.390(5) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.397(5) .
C35 C40 1.397(4) .
C36 C37 1.392(5) .
C36 H36A 0.9500 .
C37 C38 1.382(5) .
C37 H37A 0.9500 .
C38 C39 1.379(5) .
C38 C41 1.511(5) .
C39 C40 1.380(5) .
C39 H39A 0.9500 .
C40 H40A 0.9500 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C47 1.397(4) .
C42 C43 1.400(4) .
C43 C44 1.398(4) .
C43 H43A 0.9500 .
C44 C45 1.380(5) .
C44 H44A 0.9500 .
C45 C46 1.390(5) .
C45 C48 1.509(5) .
C46 C47 1.387(4) .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.359(4) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
Mn2 N10 1.755(9) .
Mn2 N9 1.981(3) 2_556
Mn2 N8 1.992(3) .
Mn2 N9 2.068(3) .
Mn2 N8 2.072(3) 2_556
Mn2 N11 2.047(7) .
N11 C79 1.332(9) .
N11 C77 1.482(8) .
N12 C77 1.349(8) .
N12 C78 1.375(8) .
N12 C80 1.486(8) .
C77 H77A 0.9500 .
C78 C79 1.376(10) .
C78 H78A 0.9500 .
C79 H79A 0.9500 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
N10 O2 1.127(10) .
C81 Cl2 1.719(4) .
C81 Cl1 1.720(4) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
N8 C53 1.365(3) .
N8 C56 1.375(4) .
N8 Mn2 2.072(3) 2_556
N9 C61 1.369(3) .
N9 C58 1.378(3) .
N9 Mn2 1.981(3) 2_556
C53 C62 1.396(4) 2_556
C53 C54 1.439(4) .
C54 C55 1.345(4) .
C54 H54A 0.9500 .
C55 C56 1.441(4) .
C55 H55A 0.9500 .
C56 C57 1.403(4) .
C57 C58 1.405(4) .
C57 C63 1.495(4) .
C58 C59 1.439(4) .
C59 C60 1.345(4) .
C59 H59A 0.9500 .
C60 C61 1.436(4) .
C60 H60A 0.9500 .
C61 C62 1.397(4) .
C62 C53 1.396(4) 2_556
C62 C70 1.498(4) .
C63 C68 1.394(4) .
C63 C64 1.405(4) .
C64 C65 1.393(4) .
C64 H64A 0.9500 .
C65 C66 1.391(5) .
C65 H65A 0.9500 .
C66 C67 1.379(5) .
C66 C69 1.513(5) .
C67 C68 1.387(4) .
C67 H67A 0.9500 .
C68 H68A 0.9500 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 C75 1.392(4) .
C70 C71 1.396(4) .
C71 C72 1.380(4) .
C71 H71A 0.9500 .
C72 C73 1.396(5) .
C72 H72A 0.9500 .
C73 C74 1.389(5) .
C73 C76 1.506(4) .
C74 C75 1.389(4) .
C74 H74A 0.9500 .
C75 H75A 0.9500 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C82 Cl4 1.722(3) .
C82 Cl3 1.723(4) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C82' Cl3' 1.722(4) .
C82' Cl4' 1.722(4) .
C82' H82C 0.9900 .
C82' H82D 0.9900 .
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_4
N5 Mn1 N1 C4 -90.8(2) . .
N2 Mn1 N1 C4 3.9(2) . .
N4 Mn1 N1 C4 176.1(2) . .
N6 Mn1 N1 C4 91.7(2) . .
N5 Mn1 N1 C1 87.4(2) . .
N2 Mn1 N1 C1 -177.9(2) . .
N4 Mn1 N1 C1 -5.7(2) . .
N6 Mn1 N1 C1 -90.1(2) . .
N5 Mn1 N2 C6 89.4(2) . .
N3 Mn1 N2 C6 -179.5(2) . .
N1 Mn1 N2 C6 -4.8(2) . .
N6 Mn1 N2 C6 -92.7(2) . .
N5 Mn1 N2 C9 -82.3(2) . .
N3 Mn1 N2 C9 8.8(2) . .
N1 Mn1 N2 C9 -176.5(2) . .
N6 Mn1 N2 C9 95.7(2) . .
N5 Mn1 N3 C14 -89.5(2) . .
N2 Mn1 N3 C14 175.8(2) . .
N4 Mn1 N3 C14 3.6(2) . .
N6 Mn1 N3 C14 87.9(2) . .
N5 Mn1 N3 C11 88.3(2) . .
N2 Mn1 N3 C11 -6.4(2) . .
N4 Mn1 N3 C11 -178.6(2) . .
N6 Mn1 N3 C11 -94.3(2) . .
N5 Mn1 N4 C19 -88.9(2) . .
N3 Mn1 N4 C19 180.0(2) . .
N1 Mn1 N4 C19 5.3(2) . .
N6 Mn1 N4 C19 93.2(2) . .
N5 Mn1 N4 C16 85.5(2) . .
N3 Mn1 N4 C16 -5.6(2) . .
N1 Mn1 N4 C16 179.7(2) . .
N6 Mn1 N4 C16 -92.5(2) . .
N3 Mn1 N6 C51 -152.8(3) . .
N1 Mn1 N6 C51 27.4(3) . .
N2 Mn1 N6 C51 117.4(3) . .
N4 Mn1 N6 C51 -62.5(3) . .
N3 Mn1 N6 C49 17.9(3) . .
N1 Mn1 N6 C49 -161.9(3) . .
N2 Mn1 N6 C49 -71.9(3) . .
N4 Mn1 N6 C49 108.2(3) . .
C4 N1 C1 C20 -176.2(3) . .
Mn1 N1 C1 C20 5.3(4) . .
C4 N1 C1 C2 0.7(3) . .
Mn1 N1 C1 C2 -177.79(18) . .
N1 C1 C2 C3 -0.5(3) . .
C20 C1 C2 C3 176.5(3) . .
C1 C2 C3 C4 0.1(3) . .
C1 N1 C4 C5 177.8(3) . .
Mn1 N1 C4 C5 -3.7(4) . .
C1 N1 C4 C3 -0.6(3) . .
Mn1 N1 C4 C3 177.86(18) . .
C2 C3 C4 N1 0.3(3) . .
C2 C3 C4 C5 -178.2(3) . .
N1 C4 C5 C6 2.8(4) . .
C3 C4 C5 C6 -179.0(3) . .
N1 C4 C5 C21 -176.8(2) . .
C3 C4 C5 C21 1.4(4) . .
C9 N2 C6 C5 178.7(3) . .
Mn1 N2 C6 C5 5.7(4) . .
C9 N2 C6 C7 0.5(3) . .
Mn1 N2 C6 C7 -172.56(18) . .
C4 C5 C6 N2 -3.8(4) . .
C21 C5 C6 N2 175.8(2) . .
C4 C5 C6 C7 174.2(3) . .
C21 C5 C6 C7 -6.2(4) . .
N2 C6 C7 C8 -0.1(3) . .
C5 C6 C7 C8 -178.4(3) . .
C6 C7 C8 C9 -0.3(3) . .
C6 N2 C9 C10 179.4(3) . .
Mn1 N2 C9 C10 -7.5(4) . .
C6 N2 C9 C8 -0.7(3) . .
Mn1 N2 C9 C8 172.36(18) . .
C7 C8 C9 N2 0.7(3) . .
C7 C8 C9 C10 -179.5(3) . .
N2 C9 C10 C11 0.2(4) . .
C8 C9 C10 C11 -179.6(3) . .
N2 C9 C10 C28 -178.8(3) . .
C8 C9 C10 C28 1.4(4) . .
C14 N3 C11 C10 -179.5(3) . .
Mn1 N3 C11 C10 2.3(4) . .
C14 N3 C11 C12 -1.1(3) . .
Mn1 N3 C11 C12 -179.29(18) . .
C9 C10 C11 N3 2.5(5) . .
C28 C10 C11 N3 -178.5(3) . .
C9 C10 C11 C12 -175.7(3) . .
C28 C10 C11 C12 3.4(4) . .
N3 C11 C12 C13 0.3(3) . .
C10 C11 C12 C13 178.7(3) . .
C11 C12 C13 C14 0.6(3) . .
C11 N3 C14 C15 179.9(3) . .
Mn1 N3 C14 C15 -2.0(4) . .
C11 N3 C14 C13 1.5(3) . .
Mn1 N3 C14 C13 179.67(18) . .
C12 C13 C14 N3 -1.4(3) . .
C12 C13 C14 C15 -179.8(3) . .
N3 C14 C15 C16 0.8(5) . .
C13 C14 C15 C16 178.9(3) . .
N3 C14 C15 C35 -177.2(3) . .
C13 C14 C15 C35 1.0(4) . .
C19 N4 C16 C15 -178.2(3) . .
Mn1 N4 C16 C15 6.4(4) . .
C19 N4 C16 C17 0.8(3) . .
Mn1 N4 C16 C17 -174.5(2) . .
C14 C15 C16 N4 -3.1(5) . .
C35 C15 C16 N4 174.8(3) . .
C14 C15 C16 C17 177.9(3) . .
C35 C15 C16 C17 -4.1(4) . .
N4 C16 C17 C18 -0.7(4) . .
C15 C16 C17 C18 178.3(3) . .
C16 C17 C18 C19 0.3(4) . .
C16 N4 C19 C20 -179.6(3) . .
Mn1 N4 C19 C20 -4.3(4) . .
C16 N4 C19 C18 -0.6(3) . .
Mn1 N4 C19 C18 174.7(2) . .
C17 C18 C19 N4 0.2(4) . .
C17 C18 C19 C20 179.2(3) . .
N1 C1 C20 C19 -2.1(5) . .
C2 C1 C20 C19 -178.6(3) . .
N1 C1 C20 C42 176.9(3) . .
C2 C1 C20 C42 0.4(4) . .
N4 C19 C20 C1 1.6(5) . .
C18 C19 C20 C1 -177.3(3) . .
N4 C19 C20 C42 -177.4(3) . .
C18 C19 C20 C42 3.7(4) . .
C4 C5 C21 C22 121.5(3) . .
C6 C5 C21 C22 -58.1(4) . .
C4 C5 C21 C26 -58.8(4) . .
C6 C5 C21 C26 121.5(3) . .
C26 C21 C22 C23 -0.2(4) . .
C5 C21 C22 C23 179.5(3) . .
C21 C22 C23 C24 -0.5(5) . .
C22 C23 C24 C25 0.6(5) . .
C22 C23 C24 C27 -179.2(3) . .
C23 C24 C25 C26 -0.1(5) . .
C27 C24 C25 C26 179.7(3) . .
C24 C25 C26 C21 -0.5(5) . .
C22 C21 C26 C25 0.6(4) . .
C5 C21 C26 C25 -179.0(3) . .
C11 C10 C28 C29 76.5(4) . .
C9 C10 C28 C29 -104.4(3) . .
C11 C10 C28 C33 -99.4(4) . .
C9 C10 C28 C33 79.7(4) . .
C33 C28 C29 C30 2.1(5) . .
C10 C28 C29 C30 -173.9(3) . .
C28 C29 C30 C31 0.5(5) . .
C29 C30 C31 C32 -2.3(6) . .
C29 C30 C31 C34 176.7(4) . .
C30 C31 C32 C33 1.4(6) . .
C34 C31 C32 C33 -177.6(4) . .
C29 C28 C33 C32 -3.0(6) . .
C10 C28 C33 C32 173.0(4) . .
C31 C32 C33 C28 1.3(7) . .
C14 C15 C35 C36 -66.4(4) . .
C16 C15 C35 C36 115.5(3) . .
C14 C15 C35 C40 111.2(3) . .
C16 C15 C35 C40 -66.9(4) . .
C40 C35 C36 C37 -0.3(4) . .
C15 C35 C36 C37 177.4(3) . .
C35 C36 C37 C38 0.0(5) . .
C36 C37 C38 C39 0.9(5) . .
C36 C37 C38 C41 179.6(3) . .
C37 C38 C39 C40 -1.7(5) . .
C41 C38 C39 C40 179.7(3) . .
C38 C39 C40 C35 1.4(5) . .
C36 C35 C40 C39 -0.4(4) . .
C15 C35 C40 C39 -178.1(3) . .
C1 C20 C42 C47 66.9(4) . .
C19 C20 C42 C47 -114.1(3) . .
C1 C20 C42 C43 -114.1(3) . .
C19 C20 C42 C43 65.0(4) . .
C47 C42 C43 C44 1.2(5) . .
C20 C42 C43 C44 -177.8(3) . .
C42 C43 C44 C45 -1.5(5) . .
C43 C44 C45 C46 1.0(5) . .
C43 C44 C45 C48 -176.7(3) . .
C44 C45 C46 C47 -0.2(5) . .
C48 C45 C46 C47 177.4(3) . .
C45 C46 C47 C42 0.0(5) . .
C43 C42 C47 C46 -0.5(5) . .
C20 C42 C47 C46 178.5(3) . .
C51 N6 C49 C50 0.0(4) . .
Mn1 N6 C49 C50 -172.2(2) . .
N6 C49 C50 N7 0.0(4) . .
C51 N7 C50 C49 -0.1(4) . .
C52 N7 C50 C49 179.8(3) . .
C49 N6 C51 N7 -0.1(3) . .
Mn1 N6 C51 N7 172.3(2) . .
C50 N7 C51 N6 0.1(4) . .
C52 N7 C51 N6 -179.8(3) . .
N9 Mn2 N11 C79 101.9(8) 2_556 .
N8 Mn2 N11 C79 -165.1(8) . .
N9 Mn2 N11 C79 -76.4(8) . .
N8 Mn2 N11 C79 12.3(8) 2_556 .
N9 Mn2 N11 C77 -63.1(5) 2_556 .
N8 Mn2 N11 C77 29.9(5) . .
N9 Mn2 N11 C77 118.6(5) . .
N8 Mn2 N11 C77 -152.6(5) 2_556 .
C78 N12 C77 N11 -2.0(7) . .
C80 N12 C77 N11 -176.0(6) . .
C79 N11 C77 N12 2.1(7) . .
Mn2 N11 C77 N12 172.2(4) . .
C77 N12 C78 C79 1.2(7) . .
C80 N12 C78 C79 175.2(6) . .
C77 N11 C79 C78 -1.3(8) . .
Mn2 N11 C79 C78 -168.1(6) . .
N12 C78 C79 N11 0.2(8) . .
N9 Mn2 N10 O2 69.0(18) 2_556 .
N8 Mn2 N10 O2 -24.9(19) . .
N9 Mn2 N10 O2 -113.6(18) . .
N8 Mn2 N10 O2 158.2(18) 2_556 .
N10 Mn2 N8 C53 93.9(3) . .
N9 Mn2 N8 C53 -4.8(3) 2_556 .
N9 Mn2 N8 C53 -176.2(2) . .
N11 Mn2 N8 C53 -90.1(3) . .
N10 Mn2 N8 C56 -84.1(4) . .
N9 Mn2 N8 C56 177.2(3) 2_556 .
N9 Mn2 N8 C56 5.8(3) . .
N11 Mn2 N8 C56 91.9(3) . .
N10 Mn2 N8 Mn2 -159.1(8) . 2_556
N9 Mn2 N8 Mn2 102.2(7) 2_556 2_556
N9 Mn2 N8 Mn2 -69.3(6) . 2_556
N11 Mn2 N8 Mn2 16.9(6) . 2_556
N10 Mn2 N9 C61 -83.3(3) . .
N8 Mn2 N9 C61 -179.4(2) . .
N8 Mn2 N9 C61 8.8(3) 2_556 .
N11 Mn2 N9 C61 91.0(3) . .
N10 Mn2 N9 C58 85.6(3) . .
N8 Mn2 N9 C58 -10.4(3) . .
N8 Mn2 N9 C58 177.7(2) 2_556 .
N11 Mn2 N9 C58 -100.1(3) . .
N10 Mn2 N9 Mn2 -162.8(8) . 2_556
N8 Mn2 N9 Mn2 101.2(7) . 2_556
N8 Mn2 N9 Mn2 -70.6(7) 2_556 2_556
N11 Mn2 N9 Mn2 11.6(7) . 2_556
C56 N8 C53 C62 179.5(3) . 2_556
Mn2 N8 C53 C62 1.2(4) . 2_556
Mn2 N8 C53 C62 -9.3(5) 2_556 2_556
C56 N8 C53 C54 -1.2(3) . .
Mn2 N8 C53 C54 -179.6(2) . .
Mn2 N8 C53 C54 170.0(2) 2_556 .
N8 C53 C54 C55 0.0(4) . .
C62 C53 C54 C55 179.2(3) 2_556 .
C53 C54 C55 C56 1.2(4) . .
C53 N8 C56 C57 -178.1(3) . .
Mn2 N8 C56 C57 0.2(5) . .
Mn2 N8 C56 C57 10.6(4) 2_556 .
C53 N8 C56 C55 2.0(3) . .
Mn2 N8 C56 C55 -179.8(2) . .
Mn2 N8 C56 C55 -169.3(2) 2_556 .
C54 C55 C56 N8 -2.0(4) . .
C54 C55 C56 C57 178.1(3) . .
N8 C56 C57 C58 -4.6(5) . .
C55 C56 C57 C58 175.3(3) . .
N8 C56 C57 C63 176.1(3) . .
C55 C56 C57 C63 -4.0(5) . .
C61 N9 C58 C57 -179.2(3) . .
Mn2 N9 C58 C57 -0.5(4) 2_556 .
Mn2 N9 C58 C57 10.0(4) . .
C61 N9 C58 C59 0.0(3) . .
Mn2 N9 C58 C59 178.8(2) 2_556 .
Mn2 N9 C58 C59 -170.8(2) . .
C56 C57 C58 N9 -0.9(5) . .
C63 C57 C58 N9 178.4(3) . .
C56 C57 C58 C59 179.9(3) . .
C63 C57 C58 C59 -0.8(4) . .
N9 C58 C59 C60 -1.1(4) . .
C57 C58 C59 C60 178.2(3) . .
C58 C59 C60 C61 1.6(4) . .
C58 N9 C61 C62 -177.8(3) . .
Mn2 N9 C61 C62 3.4(4) 2_556 .
Mn2 N9 C61 C62 -7.1(4) . .
C58 N9 C61 C60 0.9(3) . .
Mn2 N9 C61 C60 -177.9(2) 2_556 .
Mn2 N9 C61 C60 171.7(2) . .
C59 C60 C61 N9 -1.6(4) . .
C59 C60 C61 C62 177.2(3) . .
N9 C61 C62 C53 2.4(5) . 2_556
C60 C61 C62 C53 -176.2(3) . 2_556
N9 C61 C62 C70 -178.5(3) . .
C60 C61 C62 C70 2.9(4) . .
C56 C57 C63 C68 126.6(3) . .
C58 C57 C63 C68 -52.7(4) . .
C56 C57 C63 C64 -53.4(4) . .
C58 C57 C63 C64 127.2(3) . .
C68 C63 C64 C65 -1.2(5) . .
C57 C63 C64 C65 178.9(3) . .
C63 C64 C65 C66 1.3(5) . .
C64 C65 C66 C67 -0.1(5) . .
C64 C65 C66 C69 179.9(4) . .
C65 C66 C67 C68 -1.3(5) . .
C69 C66 C67 C68 178.7(3) . .
C66 C67 C68 C63 1.5(5) . .
C64 C63 C68 C67 -0.2(5) . .
C57 C63 C68 C67 179.8(3) . .
C53 C62 C70 C75 113.9(3) 2_556 .
C61 C62 C70 C75 -65.3(4) . .
C53 C62 C70 C71 -68.3(4) 2_556 .
C61 C62 C70 C71 112.5(3) . .
C75 C70 C71 C72 1.3(4) . .
C62 C70 C71 C72 -176.5(3) . .
C70 C71 C72 C73 1.5(5) . .
C71 C72 C73 C74 -3.4(5) . .
C71 C72 C73 C76 174.4(3) . .
C72 C73 C74 C75 2.6(4) . .
C76 C73 C74 C75 -175.3(3) . .
C73 C74 C75 C70 0.2(5) . .
C71 C70 C75 C74 -2.2(4) . .
C62 C70 C75 C74 175.6(3) . .
