#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:47:41 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298069 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134115.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_7134115
loop_
_publ_author_name
'Saha, Shankhadeep'
'Maity, Sayani'
'Samanta, Bapan'
'Ghosh, Riya'
'Bhattacharyya, Kalishankar'
'Mondal, Biplab'
_publ_section_title
;
 Photo-induced nitroxyl anion/HNO release from a nitrosyl complex of
 Mn(II)-porphyrinate.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2353
_journal_page_last               2356
_journal_paper_doi               10.1039/d4cc06203e
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C58 H60 Mn N4 O14, C H Cl3, C24 H20 B'
_chemical_formula_sum            'C83 H81 B Cl3 Mn N4 O14'
_chemical_formula_weight         1530.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-19 deposited with the CCDC.	2024-12-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.144(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.425(5)
_cell_length_b                   22.911(7)
_cell_length_c                   25.451(8)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    297.00
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.24
_cell_volume                     8682(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            213215
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.205
_diffrn_reflns_theta_min         1.368
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.8956.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         19273
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0960
_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)+(0.1000P)²+21.3566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2324
_refine_ls_wR_factor_ref         0.2688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12494
_reflns_number_total             19273
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06203e2.cif
_cod_data_source_block           MnTMPPBPh4
_cod_depositor_comments
'Adding full bibliography for 7134113--7134115.cif.'
_cod_original_cell_volume        8682(4)
_cod_database_code               7134115
_shelx_shelxl_version_number     2019/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O13-H13
 0.85 with sigma of 0.01
 O14-H14
 0.85 with sigma of 0.01
 C58-H14
 1.893989 with sigma of 0.02
 Mn1-H13
 2.846455 with sigma of 0.02
 Mn1-H14
 2.856698 with sigma of 0.02
 C57-H13
 1.88746 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C83(H83)
3.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13A), C14(H14A), C41(H41), C27(H27), C32(H32), C11(H11),
 C39(H39), C25(H25), C42(H42), C60(H60), C46(H46), C55(H55), C4(H4), C28(H28),
 C56(H56), C72(H72), C53(H53), C64(H64), C78(H78), C76(H76), C61(H61), C73(H73),
  C62(H62), C66(H66), C75(H75), C74(H74), C70(H70), C63(H63), C82(H82),
 C67(H67), C79(H79), C69(H69), C68(H68), C80(H80), C81(H81)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C50(H50A,H50B,H50C), C8(H8A,H8B,
 H8C), C38(H38A,H38B,H38C), C48(H48A,H48B,H48C), C52(H52A,H52B,H52C), C34(H34A,
 H34B,H34C), C57(H57A,H57B,H57C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C36(H36A,H36B,H36C), C58(H58A,H58B,H58C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.69631(4) 0.70776(2) 0.46409(2) 0.03249(16) Uani 1 1 d D . . . .
Cl1 Cl 0.7906(2) 0.77574(15) 0.78866(13) 0.1596(12) Uani 1 1 d . . . . .
N2 N 0.8290(2) 0.72144(14) 0.48841(13) 0.0335(7) Uani 1 1 d . . . . .
N3 N 0.7168(2) 0.64131(13) 0.41761(13) 0.0327(7) Uani 1 1 d . . . . .
O6 O 1.0937(2) 0.49076(13) 0.41399(15) 0.0547(8) Uani 1 1 d . . . . .
O5 O 1.2027(2) 0.56861(15) 0.38894(14) 0.0545(8) Uani 1 1 d . . . . .
Cl2 Cl 0.6889(3) 0.79824(17) 0.68085(11) 0.1779(14) Uani 1 1 d . . . . .
O4 O 1.1625(2) 0.68280(15) 0.38110(14) 0.0539(8) Uani 1 1 d . . . . .
O13 O 0.7089(2) 0.64641(15) 0.53572(14) 0.0574(9) Uani 1 1 d D . . . .
H13 H 0.714(4) 0.6092(5) 0.5328(12) 0.086 Uiso 1 1 d D U . . .
N4 N 0.5636(2) 0.69248(14) 0.44061(14) 0.0352(7) Uani 1 1 d . . . . .
O14 O 0.6934(2) 0.77455(15) 0.39826(15) 0.0580(9) Uani 1 1 d D . . . .
H14 H 0.7392(18) 0.7829(17) 0.386(2) 0.087 Uiso 1 1 d D U . . .
O3 O 1.0569(3) 0.87220(16) 0.71543(15) 0.0682(11) Uani 1 1 d . . . . .
N1 N 0.6764(2) 0.77411(15) 0.51113(15) 0.0396(8) Uani 1 1 d . . . . .
O11 O 0.2167(2) 0.87655(15) 0.54718(17) 0.0633(10) Uani 1 1 d . . . . .
O12 O 0.3281(3) 0.80945(17) 0.62118(15) 0.0654(10) Uani 1 1 d . . . . .
O7 O 0.4812(3) 0.40102(14) 0.33778(18) 0.0727(11) Uani 1 1 d . . . . .
Cl3 Cl 0.6030(2) 0.7934(2) 0.76845(15) 0.1972(17) Uani 1 1 d . . . . .
O10 O 0.2320(3) 0.88480(19) 0.44542(17) 0.0760(12) Uani 1 1 d . . . . .
O2 O 1.0731(2) 0.97458(16) 0.66854(18) 0.0728(11) Uani 1 1 d . . . . .
O9 O 0.3092(3) 0.54276(16) 0.22713(16) 0.0720(11) Uani 1 1 d . . . . .
O8 O 0.3505(3) 0.43308(16) 0.24797(17) 0.0730(11) Uani 1 1 d . . . . .
O1 O 0.9676(3) 1.00203(15) 0.57074(17) 0.0701(10) Uani 1 1 d . . . . .
C15 C 0.8950(2) 0.68851(17) 0.47499(16) 0.0339(8) Uani 1 1 d . . . . .
C12 C 0.8732(2) 0.76061(17) 0.52820(16) 0.0341(8) Uani 1 1 d . . . . .
C18 C 1.0209(3) 0.66506(18) 0.40391(17) 0.0386(9) Uani 1 1 d . . . . .
H18 H 1.005818 0.704447 0.401233 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7969(3) 0.62760(17) 0.40517(16) 0.0345(8) Uani 1 1 d . . . . .
C17 C 0.9639(2) 0.62458(17) 0.41844(16) 0.0351(9) Uani 1 1 d . . . . .
C16 C 0.8819(2) 0.64755(17) 0.43360(17) 0.0350(8) Uani 1 1 d . . . . .
C43 C 0.4990(3) 0.71974(18) 0.46061(17) 0.0386(9) Uani 1 1 d . . . . .
C30 C 0.5603(3) 0.60726(17) 0.38096(17) 0.0367(9) Uani 1 1 d . . . . .
C29 C 0.6511(3) 0.60832(17) 0.38239(17) 0.0366(9) Uani 1 1 d . . . . .
C40 C 0.5207(3) 0.64580(17) 0.41019(17) 0.0363(9) Uani 1 1 d . . . . .
C13 C 0.9672(3) 0.74918(18) 0.54132(18) 0.0399(9) Uani 1 1 d . . . . .
H13A H 1.011187 0.768757 0.567310 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9811(3) 0.70524(19) 0.50963(18) 0.0399(9) Uani 1 1 d . . . . .
H14A H 1.036291 0.688631 0.509958 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8932(3) 0.85133(17) 0.58292(18) 0.0377(9) Uani 1 1 d . . . . .
C31 C 0.5025(3) 0.56141(17) 0.34637(18) 0.0396(9) Uani 1 1 d . . . . .
C45 C 0.4310(3) 0.79632(18) 0.50669(19) 0.0416(10) Uani 1 1 d . . . . .
C1 C 0.7410(3) 0.81293(18) 0.54006(18) 0.0395(9) Uani 1 1 d . . . . .
C47 C 0.2964(3) 0.8531(2) 0.4808(2) 0.0479(11) Uani 1 1 d . . . . .
C41 C 0.4290(3) 0.64373(19) 0.41250(19) 0.0439(10) Uani 1 1 d . . . . .
H41 H 0.386402 0.616142 0.395847 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7793(3) 0.58758(18) 0.36045(18) 0.0419(10) Uani 1 1 d . . . . .
H27 H 0.821373 0.572663 0.343679 0.050 Uiso 1 1 calc R U . . .
C19 C 1.1003(3) 0.64641(19) 0.39347(18) 0.0410(9) Uani 1 1 d . . . . .
C32 C 0.5207(3) 0.50302(19) 0.3595(2) 0.0465(11) Uani 1 1 d . . . . .
H32 H 0.567332 0.493021 0.389428 0.056 Uiso 1 1 calc R U . . .
C11 C 0.9446(3) 0.83882(18) 0.63503(18) 0.0422(10) Uani 1 1 d . . . . .
H11 H 0.940054 0.802511 0.650423 0.051 Uiso 1 1 calc R U . . .
C2 C 0.8327(3) 0.80603(17) 0.54963(17) 0.0354(9) Uani 1 1 d . . . . .
C39 C 0.4325(3) 0.57633(19) 0.30204(19) 0.0449(10) Uani 1 1 d . . . . .
H39 H 0.420348 0.615380 0.293131 0.054 Uiso 1 1 calc R U . . .
C71 C 0.9190(3) 0.35393(18) 0.29354(19) 0.0460(10) Uani 1 1 d . . . . .
C25 C 0.9847(3) 0.56584(18) 0.42125(17) 0.0378(9) Uani 1 1 d . . . . .
H25 H 0.945574 0.538943 0.430097 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4156(3) 0.68915(19) 0.4433(2) 0.0454(10) Uani 1 1 d . . . . .
H42 H 0.362099 0.698736 0.451623 0.054 Uiso 1 1 calc R U . . .
C21 C 1.1212(3) 0.5876(2) 0.39609(18) 0.0418(10) Uani 1 1 d . . . . .
C9 C 1.0033(3) 0.88086(19) 0.66443(18) 0.0448(10) Uani 1 1 d . . . . .
C37 C 0.3805(3) 0.5327(2) 0.27078(19) 0.0474(11) Uani 1 1 d . . . . .
C59 C 0.8057(3) 0.38224(19) 0.35484(19) 0.0437(10) Uani 1 1 d . . . . .
C54 C 0.5951(3) 0.79577(19) 0.51476(18) 0.0420(10) Uani 1 1 d . . . . .
C23 C 1.0638(3) 0.54720(19) 0.41086(18) 0.0409(9) Uani 1 1 d . . . . .
C44 C 0.5114(3) 0.76974(19) 0.49292(18) 0.0405(9) Uani 1 1 d . . . . .
C60 C 0.7957(3) 0.3307(2) 0.3821(2) 0.0518(11) Uani 1 1 d . . . . .
H60 H 0.798810 0.295286 0.364779 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3705(3) 0.8281(2) 0.4676(2) 0.0486(11) Uani 1 1 d . . . . .
H46 H 0.378973 0.832814 0.432950 0.058 Uiso 1 1 calc R U . . .
C55 C 0.6085(3) 0.8493(2) 0.5457(2) 0.0545(12) Uani 1 1 d . . . . .
H55 H 0.564111 0.872449 0.553633 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8982(3) 0.90564(19) 0.56029(19) 0.0450(10) Uani 1 1 d . . . . .
H4 H 0.862628 0.914236 0.525643 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6911(3) 0.57545(18) 0.34704(19) 0.0430(10) Uani 1 1 d . . . . .
H28 H 0.661260 0.550177 0.319662 0.052 Uiso 1 1 calc R U . . .
C77 C 0.8192(3) 0.4475(2) 0.26755(19) 0.0488(11) Uani 1 1 d . . . . .
C56 C 0.6972(3) 0.8593(2) 0.5607(2) 0.0510(12) Uani 1 1 d . . . . .
H56 H 0.725387 0.890958 0.581062 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0100(3) 0.93508(19) 0.6412(2) 0.0475(11) Uani 1 1 d . . . . .
C72 C 0.9832(3) 0.3376(2) 0.3401(2) 0.0516(11) Uani 1 1 d . . . . .
H72 H 0.967648 0.338078 0.372979 0.062 Uiso 1 1 calc R U . . .
C49 C 0.2851(3) 0.84688(19) 0.5327(2) 0.0464(11) Uani 1 1 d . . . . .
C35 C 0.3985(3) 0.4745(2) 0.2831(2) 0.0492(11) Uani 1 1 d . . . . .
C33 C 0.4693(3) 0.45951(19) 0.3280(2) 0.0491(11) Uani 1 1 d . . . . .
C65 C 0.7374(3) 0.3407(2) 0.25594(19) 0.0483(11) Uani 1 1 d . . . . .
C53 C 0.4197(3) 0.7889(2) 0.5583(2) 0.0462(10) Uani 1 1 d . . . . .
H53 H 0.460924 0.767278 0.584126 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3459(3) 0.81417(19) 0.57114(19) 0.0458(10) Uani 1 1 d . . . . .
C64 C 0.8011(3) 0.4330(2) 0.3836(2) 0.0535(12) Uani 1 1 d . . . . .
H64 H 0.807118 0.468652 0.367408 0.064 Uiso 1 1 calc R U . . .
C78 C 0.8939(4) 0.4845(2) 0.2868(2) 0.0577(13) Uani 1 1 d . . . . .
H78 H 0.941782 0.470886 0.314323 0.069 Uiso 1 1 calc R U . . .
C76 C 0.9478(4) 0.3513(2) 0.2452(2) 0.0575(13) Uani 1 1 d . . . . .
H76 H 0.907617 0.362156 0.212569 0.069 Uiso 1 1 calc R U . . .
C61 C 0.7815(3) 0.3299(3) 0.4337(2) 0.0596(13) Uani 1 1 d . . . . .
H61 H 0.774186 0.294584 0.449959 0.072 Uiso 1 1 calc R U . . .
C5 C 0.9572(3) 0.94770(18) 0.5898(2) 0.0478(11) Uani 1 1 d . . . . .
C73 C 1.0693(4) 0.3207(2) 0.3403(2) 0.0604(13) Uani 1 1 d . . . . .
H73 H 1.110184 0.310783 0.372890 0.072 Uiso 1 1 calc R U . . .
C62 C 0.7781(3) 0.3810(3) 0.4604(2) 0.0612(14) Uani 1 1 d . . . . .
H62 H 0.769150 0.380487 0.495184 0.073 Uiso 1 1 calc R U . . .
C66 C 0.7501(4) 0.2905(2) 0.2274(2) 0.0577(12) Uani 1 1 d . . . . .
H66 H 0.808383 0.279179 0.228315 0.069 Uiso 1 1 calc R U . . .
C75 C 1.0324(4) 0.3334(2) 0.2441(3) 0.0650(15) Uani 1 1 d . . . . .
H75 H 1.048238 0.331201 0.211359 0.078 Uiso 1 1 calc R U . . .
C74 C 1.0942(4) 0.3185(2) 0.2930(3) 0.0684(15) Uani 1 1 d . . . . .
H74 H 1.152118 0.307194 0.293070 0.082 Uiso 1 1 calc R U . . .
C70 C 0.6481(4) 0.3533(2) 0.2534(2) 0.0615(13) Uani 1 1 d . . . . .
H70 H 0.635556 0.385444 0.272511 0.074 Uiso 1 1 calc R U . . .
C63 C 0.7879(4) 0.4330(3) 0.4362(2) 0.0656(15) Uani 1 1 d . . . . .
H63 H 0.785823 0.467949 0.454324 0.079 Uiso 1 1 calc R U . . .
C82 C 0.7505(4) 0.4717(3) 0.2271(2) 0.0701(15) Uani 1 1 d . . . . .
H82 H 0.698733 0.449845 0.213189 0.084 Uiso 1 1 calc R U . . .
C20 C 1.1527(4) 0.7435(2) 0.3881(3) 0.0693(16) Uani 1 1 d . . . . .
H20A H 1.098002 0.756831 0.363514 0.104 Uiso 1 1 calc R U . . .
H20B H 1.202731 0.763822 0.380755 0.104 Uiso 1 1 calc R U . . .
H20C H 1.150846 0.751172 0.424913 0.104 Uiso 1 1 calc R U . . .
C24 C 1.0522(4) 0.4492(2) 0.4397(3) 0.0654(14) Uani 1 1 d . . . . .
H24A H 0.990233 0.445295 0.419978 0.098 Uiso 1 1 calc R U . . .
H24B H 1.055920 0.461493 0.476255 0.098 Uiso 1 1 calc R U . . .
H24C H 1.081879 0.412254 0.440382 0.098 Uiso 1 1 calc R U . . .
C67 C 0.6799(4) 0.2575(3) 0.1981(2) 0.0715(16) Uani 1 1 d . . . . .
H67 H 0.691654 0.224885 0.179424 0.086 Uiso 1 1 calc R U . . .
C79 C 0.8992(5) 0.5397(2) 0.2666(3) 0.0709(17) Uani 1 1 d . . . . .
H79 H 0.949755 0.562537 0.280848 0.085 Uiso 1 1 calc R U . . .
C69 C 0.5776(4) 0.3203(3) 0.2241(3) 0.0757(17) Uani 1 1 d . . . . .
H69 H 0.518945 0.330683 0.223160 0.091 Uiso 1 1 calc R U . . .
B1 B 0.8198(4) 0.3810(2) 0.2927(2) 0.0465(12) Uani 1 1 d . . . . .
C68 C 0.5939(5) 0.2716(3) 0.1960(3) 0.0806(18) Uani 1 1 d . . . . .
H68 H 0.546645 0.248935 0.175995 0.097 Uiso 1 1 calc R U . . .
C50 C 0.1443(4) 0.8414(3) 0.5517(3) 0.086(2) Uani 1 1 d . . . . .
H50A H 0.119681 0.821603 0.517825 0.129 Uiso 1 1 calc R U . . .
H50B H 0.098845 0.865378 0.560271 0.129 Uiso 1 1 calc R U . . .
H50C H 0.164943 0.813138 0.580081 0.129 Uiso 1 1 calc R U . . .
C8 C 1.0392(5) 1.0222(2) 0.6928(3) 0.0789(19) Uani 1 1 d . . . . .
H8A H 0.991443 1.040700 0.666194 0.118 Uiso 1 1 calc R U . . .
H8B H 1.086497 1.049913 0.706401 0.118 Uiso 1 1 calc R U . . .
H8C H 1.016874 1.008256 0.722371 0.118 Uiso 1 1 calc R U . . .
C80 C 0.8295(5) 0.5615(3) 0.2252(3) 0.0790(19) Uani 1 1 d . . . . .
H80 H 0.833269 0.598485 0.210893 0.095 Uiso 1 1 calc R U . . .
C38 C 0.2830(4) 0.6000(3) 0.2116(3) 0.084(2) Uani 1 1 d . . . . .
H38A H 0.230723 0.599372 0.181278 0.126 Uiso 1 1 calc R U . . .
H38B H 0.330945 0.619799 0.201394 0.126 Uiso 1 1 calc R U . . .
H38C H 0.269315 0.620099 0.241575 0.126 Uiso 1 1 calc R U . . .
C48 C 0.2489(5) 0.9044(3) 0.3964(3) 0.090(2) Uani 1 1 d . . . . .
H48A H 0.256106 0.871443 0.374659 0.135 Uiso 1 1 calc R U . . .
H48B H 0.302801 0.927460 0.404523 0.135 Uiso 1 1 calc R U . . .
H48C H 0.199361 0.927772 0.376662 0.135 Uiso 1 1 calc R U . . .
C52 C 0.3847(5) 0.7752(3) 0.6608(2) 0.0816(19) Uani 1 1 d . . . . .
H52A H 0.386194 0.736240 0.647168 0.122 Uiso 1 1 calc R U . . .
H52B H 0.362754 0.774311 0.692767 0.122 Uiso 1 1 calc R U . . .
H52C H 0.444106 0.791421 0.669707 0.122 Uiso 1 1 calc R U . . .
C34 C 0.5509(4) 0.3836(2) 0.3829(3) 0.0803(19) Uani 1 1 d . . . . .
H34A H 0.606930 0.399238 0.379509 0.121 Uiso 1 1 calc R U . . .
H34B H 0.554263 0.341798 0.384245 0.121 Uiso 1 1 calc R U . . .
H34C H 0.538931 0.398023 0.415756 0.121 Uiso 1 1 calc R U . . .
C81 C 0.7561(5) 0.5280(3) 0.2062(3) 0.085(2) Uani 1 1 d . . . . .
H81 H 0.708446 0.542319 0.178820 0.102 Uiso 1 1 calc R U . . .
C57 C 0.6774(6) 0.6566(3) 0.5826(3) 0.098(2) Uani 1 1 d D . . . .
H57A H 0.615974 0.644176 0.575557 0.147 Uiso 1 1 calc R U . . .
H57B H 0.681423 0.697468 0.591061 0.147 Uiso 1 1 calc R U . . .
H57C H 0.713459 0.634949 0.612727 0.147 Uiso 1 1 calc R U . . .
C10 C 1.0496(6) 0.8178(3) 0.7403(3) 0.111(3) Uani 1 1 d . . . . .
H10A H 1.069706 0.787264 0.720518 0.167 Uiso 1 1 calc R U . . .
H10B H 0.988120 0.811081 0.740100 0.167 Uiso 1 1 calc R U . . .
H10C H 1.086123 0.818277 0.777177 0.167 Uiso 1 1 calc R U . . .
C22 C 1.1961(5) 0.5487(4) 0.3351(3) 0.094(2) Uani 1 1 d . . . . .
H22A H 1.178586 0.580559 0.310021 0.141 Uiso 1 1 calc R U . . .
H22B H 1.152024 0.518243 0.325959 0.141 Uiso 1 1 calc R U . . .
H22C H 1.253313 0.533941 0.332886 0.141 Uiso 1 1 calc R U . . .
C6 C 0.9060(5) 1.0207(3) 0.5229(4) 0.097(2) Uani 1 1 d . . . . .
H6A H 0.909725 0.995609 0.493301 0.145 Uiso 1 1 calc R U . . .
H6B H 0.919737 1.060008 0.514860 0.145 Uiso 1 1 calc R U . . .
H6C H 0.846332 1.019134 0.527650 0.145 Uiso 1 1 calc R U . . .
C36 C 0.2883(6) 0.4004(4) 0.2669(3) 0.119(3) Uani 1 1 d . . . . .
H36A H 0.249890 0.379437 0.237160 0.179 Uiso 1 1 calc R U . . .
H36B H 0.252729 0.426128 0.282606 0.179 Uiso 1 1 calc R U . . .
H36C H 0.319568 0.373268 0.294035 0.179 Uiso 1 1 calc R U . . .
C58 C 0.6312(5) 0.8208(4) 0.3846(4) 0.115(3) Uani 1 1 d D . . . .
H58A H 0.630498 0.835437 0.349147 0.173 Uiso 1 1 calc R U . . .
H58B H 0.648292 0.851536 0.410919 0.173 Uiso 1 1 calc R U . . .
H58C H 0.572393 0.806919 0.384438 0.173 Uiso 1 1 calc R U . . .
C83 C 0.6989(7) 0.8098(4) 0.7486(4) 0.121(3) Uani 1 1 d . . . . .
H83 H 0.709065 0.851717 0.754762 0.145 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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
N2 Mn1 N3 89.74(13) . . ?
N2 Mn1 O13 89.01(13) . . ?
N2 Mn1 N4 178.80(14) . . ?
N2 Mn1 O14 86.77(13) . . ?
N2 Mn1 N1 90.03(13) . . ?
N3 Mn1 O13 90.58(13) . . ?
N3 Mn1 N4 89.86(13) . . ?
N3 Mn1 O14 93.01(14) . . ?
N3 Mn1 N1 179.60(16) . . ?
N4 Mn1 O13 89.86(14) . . ?
N4 Mn1 O14 94.38(14) . . ?
N4 Mn1 N1 90.36(13) . . ?
O14 Mn1 O13 174.45(14) . . ?
N1 Mn1 O13 89.08(14) . . ?
N1 Mn1 O14 87.31(15) . . ?
C15 N2 Mn1 126.8(3) . . ?
C15 N2 C12 106.3(3) . . ?
C12 N2 Mn1 126.4(2) . . ?
C26 N3 Mn1 126.4(2) . . ?
C29 N3 Mn1 126.5(2) . . ?
C29 N3 C26 105.8(3) . . ?
C23 O6 C24 118.8(4) . . ?
C21 O5 C22 112.8(4) . . ?
C19 O4 C20 117.8(4) . . ?
Mn1 O13 H13 122.3(16) . . ?
C57 O13 Mn1 126.7(4) . . ?
C57 O13 H13 107.1(16) . . ?
C43 N4 Mn1 126.1(3) . . ?
C43 N4 C40 105.7(3) . . ?
C40 N4 Mn1 127.1(3) . . ?
Mn1 O14 H14 123.5(16) . . ?
C58 O14 Mn1 124.8(4) . . ?
C58 O14 H14 108.4(16) . . ?
C9 O3 C10 117.2(4) . . ?
C1 N1 Mn1 126.7(3) . . ?
C54 N1 Mn1 126.8(3) . . ?
C54 N1 C1 105.8(3) . . ?
C49 O11 C50 114.7(4) . . ?
C51 O12 C52 118.4(4) . . ?
C33 O7 C34 117.6(4) . . ?
C47 O10 C48 118.9(4) . . ?
C7 O2 C8 115.7(4) . . ?
C37 O9 C38 120.1(4) . . ?
C35 O8 C36 116.4(5) . . ?
C5 O1 C6 118.2(5) . . ?
N2 C15 C16 126.0(3) . . ?
N2 C15 C14 109.0(3) . . ?
C16 C15 C14 125.0(4) . . ?
N2 C12 C13 109.1(3) . . ?
N2 C12 C2 125.5(3) . . ?
C2 C12 C13 125.3(4) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.8(4) . . ?
N3 C26 C16 125.3(4) . . ?
N3 C26 C27 109.3(3) . . ?
C16 C26 C27 125.4(4) . . ?
C18 C17 C16 117.7(3) . . ?
C25 C17 C18 120.6(4) . . ?
C25 C17 C16 121.7(4) . . ?
C15 C16 C26 123.1(3) . . ?
C15 C16 C17 117.7(3) . . ?
C26 C16 C17 119.2(4) . . ?
N4 C43 C42 110.0(4) . . ?
N4 C43 C44 126.1(4) . . ?
C44 C43 C42 123.9(4) . . ?
C29 C30 C40 123.6(4) . . ?
C29 C30 C31 117.8(3) . . ?
C40 C30 C31 118.6(3) . . ?
N3 C29 C30 125.9(4) . . ?
N3 C29 C28 109.4(3) . . ?
C30 C29 C28 124.8(4) . . ?
N4 C40 C30 125.1(3) . . ?
N4 C40 C41 109.7(3) . . ?
C30 C40 C41 125.2(4) . . ?
C12 C13 H13A 126.0 . . ?
C14 C13 C12 108.1(4) . . ?
C14 C13 H13A 126.0 . . ?
C15 C14 H14A 126.3 . . ?
C13 C14 C15 107.5(3) . . ?
C13 C14 H14A 126.3 . . ?
C11 C3 C2 120.9(4) . . ?
C4 C3 C11 120.3(4) . . ?
C4 C3 C2 118.8(4) . . ?
C32 C31 C30 118.7(4) . . ?
C39 C31 C30 121.4(4) . . ?
C39 C31 C32 119.9(4) . . ?
C46 C45 C44 119.3(4) . . ?
C53 C45 C44 119.3(4) . . ?
C53 C45 C46 121.4(4) . . ?
N1 C1 C56 109.1(4) . . ?
C2 C1 N1 125.3(4) . . ?
C2 C1 C56 125.5(4) . . ?
O10 C47 C46 124.0(4) . . ?
O10 C47 C49 115.8(4) . . ?
C49 C47 C46 120.2(4) . . ?
C40 C41 H41 126.2 . . ?
C42 C41 C40 107.5(4) . . ?
C42 C41 H41 126.2 . . ?
C26 C27 H27 126.1 . . ?
C28 C27 C26 107.7(4) . . ?
C28 C27 H27 126.1 . . ?
O4 C19 C18 124.3(4) . . ?
O4 C19 C21 115.9(4) . . ?
C21 C19 C18 119.8(4) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C3 C11 H11 120.0 . . ?
C3 C11 C9 119.9(4) . . ?
C9 C11 H11 120.0 . . ?
C12 C2 C3 117.4(3) . . ?
C1 C2 C12 124.0(4) . . ?
C1 C2 C3 118.5(3) . . ?
C31 C39 H39 120.1 . . ?
C31 C39 C37 119.9(4) . . ?
C37 C39 H39 120.1 . . ?
C72 C71 C76 114.6(4) . . ?
C72 C71 B1 124.7(4) . . ?
C76 C71 B1 120.4(4) . . ?
C17 C25 H25 120.1 . . ?
C17 C25 C23 119.7(4) . . ?
C23 C25 H25 120.1 . . ?
C43 C42 H42 126.4 . . ?
C41 C42 C43 107.1(4) . . ?
C41 C42 H42 126.4 . . ?
O5 C21 C23 119.2(4) . . ?
C19 C21 O5 120.5(4) . . ?
C19 C21 C23 120.1(4) . . ?
O3 C9 C11 123.9(4) . . ?
O3 C9 C7 116.2(4) . . ?
C7 C9 C11 119.8(4) . . ?
O9 C37 C39 124.4(4) . . ?
O9 C37 C35 114.9(4) . . ?
C35 C37 C39 120.7(4) . . ?
C60 C59 B1 121.3(4) . . ?
C64 C59 C60 114.8(4) . . ?
C64 C59 B1 123.9(4) . . ?
N1 C54 C44 125.7(4) . . ?
N1 C54 C55 109.9(4) . . ?
C44 C54 C55 124.4(4) . . ?
O6 C23 C25 125.6(4) . . ?
O6 C23 C21 114.4(4) . . ?
C25 C23 C21 120.0(4) . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 C54 123.6(4) . . ?
C54 C44 C45 117.8(4) . . ?
C59 C60 H60 118.5 . . ?
C61 C60 C59 123.0(5) . . ?
C61 C60 H60 118.5 . . ?
C45 C46 C47 118.9(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C54 C55 H55 126.5 . . ?
C56 C55 C54 107.0(4) . . ?
C56 C55 H55 126.5 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C29 C28 H28 126.1 . . ?
C27 C28 C29 107.8(4) . . ?
C27 C28 H28 126.1 . . ?
C78 C77 B1 119.9(4) . . ?
C82 C77 C78 114.5(5) . . ?
C82 C77 B1 125.6(5) . . ?
C1 C56 H56 125.9 . . ?
C55 C56 C1 108.2(4) . . ?
C55 C56 H56 125.9 . . ?
O2 C7 C9 119.6(4) . . ?
O2 C7 C5 120.4(4) . . ?
C5 C7 C9 120.0(4) . . ?
C71 C72 H72 118.2 . . ?
C73 C72 C71 123.5(5) . . ?
C73 C72 H72 118.2 . . ?
O11 C49 C51 120.0(4) . . ?
C47 C49 O11 119.9(4) . . ?
C47 C49 C51 120.0(4) . . ?
O8 C35 C37 118.3(4) . . ?
O8 C35 C33 122.2(4) . . ?
C37 C35 C33 119.3(4) . . ?
O7 C33 C32 124.7(4) . . ?
O7 C33 C35 115.3(4) . . ?
C32 C33 C35 120.0(4) . . ?
C66 C65 B1 124.2(4) . . ?
C70 C65 C66 114.6(5) . . ?
C70 C65 B1 121.1(4) . . ?
C45 C53 H53 120.4 . . ?
C45 C53 C51 119.2(4) . . ?
C51 C53 H53 120.4 . . ?
O12 C51 C49 115.8(4) . . ?
O12 C51 C53 124.0(4) . . ?
C49 C51 C53 120.2(4) . . ?
C59 C64 H64 118.6 . . ?
C59 C64 C63 122.8(5) . . ?
C63 C64 H64 118.6 . . ?
C77 C78 H78 118.4 . . ?
C79 C78 C77 123.1(6) . . ?
C79 C78 H78 118.4 . . ?
C71 C76 H76 118.5 . . ?
C75 C76 C71 123.0(5) . . ?
C75 C76 H76 118.5 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(5) . . ?
C62 C61 H61 120.0 . . ?
O1 C5 C4 123.9(5) . . ?
O1 C5 C7 115.8(4) . . ?
C7 C5 C4 120.3(4) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 H73 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 119.9(5) . . ?
C63 C62 H62 120.0 . . ?
C65 C66 H66 118.8 . . ?
C67 C66 C65 122.5(5) . . ?
C67 C66 H66 118.8 . . ?
C76 C75 H75 120.4 . . ?
C76 C75 C74 119.1(5) . . ?
C74 C75 H75 120.4 . . ?
C73 C74 C75 119.7(5) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C65 C70 H70 118.5 . . ?
C69 C70 C65 123.0(5) . . ?
C69 C70 H70 118.5 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 C64 119.4(5) . . ?
C62 C63 H63 120.3 . . ?
C77 C82 H82 118.8 . . ?
C77 C82 C81 122.5(6) . . ?
C81 C82 H82 118.8 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C66 C67 H67 119.4 . . ?
C68 C67 C66 121.3(6) . . ?
C68 C67 H67 119.4 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(6) . . ?
C80 C79 H79 119.9 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0(6) . . ?
C68 C69 H69 120.0 . . ?
C71 B1 C59 110.4(4) . . ?
C71 B1 C77 105.3(4) . . ?
C71 B1 C65 111.9(4) . . ?
C77 B1 C59 111.5(4) . . ?
C65 B1 C59 106.2(4) . . ?
C65 B1 C77 111.8(4) . . ?
C67 C68 C69 118.6(6) . . ?
C67 C68 H68 120.7 . . ?
C69 C68 H68 120.7 . . ?
O11 C50 H50A 109.5 . . ?
O11 C50 H50B 109.5 . . ?
O11 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C79 C80 H80 120.7 . . ?
C81 C80 C79 118.6(6) . . ?
C81 C80 H80 120.7 . . ?
O9 C38 H38A 109.5 . . ?
O9 C38 H38B 109.5 . . ?
O9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C48 H48A 109.5 . . ?
O10 C48 H48B 109.5 . . ?
O10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O12 C52 H52A 109.5 . . ?
O12 C52 H52B 109.5 . . ?
O12 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C82 C81 H81 119.5 . . ?
C80 C81 C82 121.0(6) . . ?
C80 C81 H81 119.5 . . ?
O13 C57 H57A 109.5 . . ?
O13 C57 H57B 109.5 . . ?
O13 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O14 C58 H58A 109.5 . . ?
O14 C58 H58B 109.5 . . ?
O14 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C83 Cl2 112.0(6) . . ?
Cl1 C83 Cl3 111.6(6) . . ?
Cl1 C83 H83 106.3 . . ?
Cl2 C83 Cl3 113.8(6) . . ?
Cl2 C83 H83 106.3 . . ?
Cl3 C83 H83 106.3 . . ?
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 N2 2.002(3) . ?
Mn1 N3 2.003(3) . ?
Mn1 O13 2.270(3) . ?
Mn1 N4 2.008(3) . ?
Mn1 O14 2.261(3) . ?
Mn1 N1 2.008(3) . ?
Cl1 C83 1.701(11) . ?
N2 C15 1.380(5) . ?
N2 C12 1.391(5) . ?
N3 C26 1.390(5) . ?
N3 C29 1.388(5) . ?
O6 C23 1.368(5) . ?
O6 C24 1.402(6) . ?
O5 C21 1.386(5) . ?
O5 C22 1.423(7) . ?
Cl2 C83 1.712(9) . ?
O4 C19 1.368(5) . ?
O4 C20 1.416(6) . ?
O13 H13 0.860(9) . ?
O13 C57 1.419(7) . ?
N4 C43 1.381(5) . ?
N4 C40 1.383(5) . ?
O14 H14 0.859(9) . ?
O14 C58 1.411(8) . ?
O3 C9 1.359(5) . ?
O3 C10 1.415(8) . ?
N1 C1 1.394(5) . ?
N1 C54 1.373(5) . ?
O11 C49 1.384(5) . ?
O11 C50 1.406(7) . ?
O12 C51 1.375(6) . ?
O12 C52 1.390(7) . ?
O7 C33 1.367(5) . ?
O7 C34 1.410(7) . ?
Cl3 C83 1.725(10) . ?
O10 C47 1.363(6) . ?
O10 C48 1.414(7) . ?
O2 C7 1.377(5) . ?
O2 C8 1.420(7) . ?
O9 C37 1.363(6) . ?
O9 C38 1.398(7) . ?
O8 C35 1.379(5) . ?
O8 C36 1.399(8) . ?
O1 C5 1.361(5) . ?
O1 C6 1.402(8) . ?
C15 C16 1.386(6) . ?
C15 C14 1.442(5) . ?
C12 C13 1.424(5) . ?
C12 C2 1.396(5) . ?
C18 H18 0.9300 . ?
C18 C17 1.393(6) . ?
C18 C19 1.387(6) . ?
C26 C16 1.398(5) . ?
C26 C27 1.431(6) . ?
C17 C16 1.510(5) . ?
C17 C25 1.381(6) . ?
C43 C42 1.430(6) . ?
C43 C44 1.394(6) . ?
C30 C29 1.392(5) . ?
C30 C40 1.395(6) . ?
C30 C31 1.505(6) . ?
C29 C28 1.430(6) . ?
C40 C41 1.432(5) . ?
C13 H13A 0.9300 . ?
C13 C14 1.342(6) . ?
C14 H14A 0.9300 . ?
C3 C11 1.386(6) . ?
C3 C2 1.501(5) . ?
C3 C4 1.382(6) . ?
C31 C32 1.390(6) . ?
C31 C39 1.384(6) . ?
C45 C44 1.502(5) . ?
C45 C46 1.382(6) . ?
C45 C53 1.379(6) . ?
C1 C2 1.381(6) . ?
C1 C56 1.431(6) . ?
C47 C46 1.397(6) . ?
C47 C49 1.383(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.350(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.343(6) . ?
C19 C21 1.384(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(6) . ?
C11 H11 0.9300 . ?
C11 C9 1.398(6) . ?
C39 H39 0.9300 . ?
C39 C37 1.395(6) . ?
C71 C72 1.382(7) . ?
C71 C76 1.415(7) . ?
C71 B1 1.646(7) . ?
C25 H25 0.9300 . ?
C25 C23 1.383(6) . ?
C42 H42 0.9300 . ?
C21 C23 1.398(6) . ?
C9 C7 1.391(7) . ?
C37 C35 1.381(7) . ?
C59 C60 1.398(6) . ?
C59 C64 1.386(6) . ?
C59 B1 1.652(7) . ?
C54 C44 1.400(6) . ?
C54 C55 1.442(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.388(7) . ?
C46 H46 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.340(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(6) . ?
C28 H28 0.9300 . ?
C77 C78 1.410(7) . ?
C77 C82 1.386(7) . ?
C77 B1 1.653(7) . ?
C56 H56 0.9300 . ?
C7 C5 1.378(7) . ?
C72 H72 0.9300 . ?
C72 C73 1.382(7) . ?
C49 C51 1.384(7) . ?
C35 C33 1.401(7) . ?
C65 C66 1.401(7) . ?
C65 C70 1.393(7) . ?
C65 B1 1.649(7) . ?
C53 H53 0.9300 . ?
C53 C51 1.391(6) . ?
C64 H64 0.9300 . ?
C64 C63 1.406(7) . ?
C78 H78 0.9300 . ?
C78 C79 1.375(7) . ?
C76 H76 0.9300 . ?
C76 C75 1.375(7) . ?
C61 H61 0.9300 . ?
C61 C62 1.361(8) . ?
C73 H73 0.9300 . ?
C73 C74 1.357(8) . ?
C62 H62 0.9300 . ?
C62 C63 1.368(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.369(8) . ?
C75 H75 0.9300 . ?
C75 C74 1.397(8) . ?
C74 H74 0.9300 . ?
C70 H70 0.9300 . ?
C70 C69 1.373(8) . ?
C63 H63 0.9300 . ?
C82 H82 0.9300 . ?
C82 C81 1.406(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C68 1.352(9) . ?
C79 H79 0.9300 . ?
C79 C80 1.387(9) . ?
C69 H69 0.9300 . ?
C69 C68 1.384(9) . ?
C68 H68 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C80 H80 0.9300 . ?
C80 C81 1.350(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C81 H81 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C83 H83 0.9800 . ?
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 N2 C15 C16 14.5(6) . . . . ?
Mn1 N2 C15 C14 -167.9(3) . . . . ?
Mn1 N2 C12 C13 168.4(3) . . . . ?
Mn1 N2 C12 C2 -15.0(6) . . . . ?
Mn1 N3 C26 C16 17.9(6) . . . . ?
Mn1 N3 C26 C27 -165.0(3) . . . . ?
Mn1 N3 C29 C30 -14.0(6) . . . . ?
Mn1 N3 C29 C28 165.6(3) . . . . ?
Mn1 N4 C43 C42 -167.4(3) . . . . ?
Mn1 N4 C43 C44 12.7(6) . . . . ?
Mn1 N4 C40 C30 -14.0(6) . . . . ?
Mn1 N4 C40 C41 167.1(3) . . . . ?
Mn1 N1 C1 C2 -12.9(6) . . . . ?
Mn1 N1 C1 C56 170.2(3) . . . . ?
Mn1 N1 C54 C44 10.9(7) . . . . ?
Mn1 N1 C54 C55 -170.3(3) . . . . ?
N2 C15 C16 C26 -10.5(7) . . . . ?
N2 C15 C16 C17 168.5(4) . . . . ?
N2 C15 C14 C13 -2.8(5) . . . . ?
N2 C12 C13 C14 1.5(5) . . . . ?
N2 C12 C2 C3 -166.9(4) . . . . ?
N2 C12 C2 C1 10.2(7) . . . . ?
N3 C26 C16 C15 -6.5(6) . . . . ?
N3 C26 C16 C17 174.5(4) . . . . ?
N3 C26 C27 C28 -2.1(5) . . . . ?
N3 C29 C28 C27 0.4(5) . . . . ?
O5 C21 C23 O6 -3.3(6) . . . . ?
O5 C21 C23 C25 176.2(4) . . . . ?
O4 C19 C21 O5 2.9(6) . . . . ?
O4 C19 C21 C23 177.1(4) . . . . ?
N4 C43 C42 C41 -0.5(5) . . . . ?
N4 C43 C44 C45 174.5(4) . . . . ?
N4 C43 C44 C54 -7.5(7) . . . . ?
N4 C40 C41 C42 0.9(5) . . . . ?
O3 C9 C7 O2 4.5(6) . . . . ?
O3 C9 C7 C5 -179.2(4) . . . . ?
N1 C1 C2 C12 4.5(7) . . . . ?
N1 C1 C2 C3 -178.4(4) . . . . ?
N1 C1 C56 C55 0.7(6) . . . . ?
N1 C54 C44 C43 -5.0(8) . . . . ?
N1 C54 C44 C45 173.0(4) . . . . ?
N1 C54 C55 C56 -0.4(6) . . . . ?
O11 C49 C51 O12 5.7(6) . . . . ?
O11 C49 C51 C53 -173.8(4) . . . . ?
O10 C47 C46 C45 -179.3(5) . . . . ?
O10 C47 C49 O11 -5.9(7) . . . . ?
O10 C47 C49 C51 178.4(4) . . . . ?
O2 C7 C5 O1 -4.4(6) . . . . ?
O2 C7 C5 C4 174.8(4) . . . . ?
O9 C37 C35 O8 6.6(7) . . . . ?
O9 C37 C35 C33 -178.7(4) . . . . ?
O8 C35 C33 O7 -6.7(7) . . . . ?
O8 C35 C33 C32 174.4(5) . . . . ?
C15 N2 C12 C13 -3.2(4) . . . . ?
C15 N2 C12 C2 173.4(4) . . . . ?
C12 N2 C15 C16 -173.9(4) . . . . ?
C12 N2 C15 C14 3.7(4) . . . . ?
C12 C13 C14 C15 0.8(5) . . . . ?
C18 C17 C16 C15 -55.7(5) . . . . ?
C18 C17 C16 C26 123.4(4) . . . . ?
C18 C17 C25 C23 1.6(6) . . . . ?
C18 C19 C21 O5 -176.1(4) . . . . ?
C18 C19 C21 C23 -2.0(7) . . . . ?
C26 N3 C29 C30 178.7(4) . . . . ?
C26 N3 C29 C28 -1.7(4) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C17 C18 C19 O4 -177.2(4) . . . . ?
C17 C18 C19 C21 1.8(6) . . . . ?
C17 C25 C23 O6 177.7(4) . . . . ?
C17 C25 C23 C21 -1.8(6) . . . . ?
C16 C15 C14 C13 174.8(4) . . . . ?
C16 C26 C27 C28 175.0(4) . . . . ?
C16 C17 C25 C23 -175.2(4) . . . . ?
C43 N4 C40 C30 177.8(4) . . . . ?
C43 N4 C40 C41 -1.2(5) . . . . ?
C30 C29 C28 C27 -180.0(4) . . . . ?
C30 C40 C41 C42 -178.0(4) . . . . ?
C30 C31 C32 C33 -179.2(4) . . . . ?
C30 C31 C39 C37 179.8(4) . . . . ?
C29 N3 C26 C16 -174.8(4) . . . . ?
C29 N3 C26 C27 2.3(4) . . . . ?
C29 C30 C40 N4 5.4(7) . . . . ?
C29 C30 C40 C41 -175.8(4) . . . . ?
C29 C30 C31 C32 63.0(6) . . . . ?
C29 C30 C31 C39 -116.6(5) . . . . ?
C40 N4 C43 C42 1.0(5) . . . . ?
C40 N4 C43 C44 -178.9(4) . . . . ?
C40 C30 C29 N3 9.3(7) . . . . ?
C40 C30 C29 C28 -170.2(4) . . . . ?
C40 C30 C31 C32 -116.3(5) . . . . ?
C40 C30 C31 C39 64.1(6) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C13 C12 C2 C3 9.1(6) . . . . ?
C13 C12 C2 C1 -173.8(4) . . . . ?
C14 C15 C16 C26 172.3(4) . . . . ?
C14 C15 C16 C17 -8.7(6) . . . . ?
C3 C11 C9 O3 -179.3(4) . . . . ?
C3 C11 C9 C7 -0.1(7) . . . . ?
C3 C4 C5 O1 179.2(4) . . . . ?
C3 C4 C5 C7 0.0(7) . . . . ?
C31 C30 C29 N3 -170.0(4) . . . . ?
C31 C30 C29 C28 10.5(6) . . . . ?
C31 C30 C40 N4 -175.3(4) . . . . ?
C31 C30 C40 C41 3.5(7) . . . . ?
C31 C32 C33 O7 -179.4(5) . . . . ?
C31 C32 C33 C35 -0.5(7) . . . . ?
C31 C39 C37 O9 178.6(4) . . . . ?
C31 C39 C37 C35 -0.8(7) . . . . ?
C45 C53 C51 O12 179.9(4) . . . . ?
C45 C53 C51 C49 -0.7(7) . . . . ?
C1 N1 C54 C44 -178.0(5) . . . . ?
C1 N1 C54 C55 0.8(5) . . . . ?
C47 C49 C51 O12 -178.6(4) . . . . ?
C47 C49 C51 C53 1.9(7) . . . . ?
C27 C26 C16 C15 176.8(4) . . . . ?
C27 C26 C16 C17 -2.2(6) . . . . ?
C19 C18 C17 C16 175.4(4) . . . . ?
C19 C18 C17 C25 -1.6(6) . . . . ?
C19 C21 C23 O6 -177.6(4) . . . . ?
C19 C21 C23 C25 2.0(7) . . . . ?
C32 C31 C39 C37 0.2(7) . . . . ?
C11 C3 C2 C12 -73.3(5) . . . . ?
C11 C3 C2 C1 109.5(5) . . . . ?
C11 C3 C4 C5 1.5(6) . . . . ?
C11 C9 C7 O2 -174.8(4) . . . . ?
C11 C9 C7 C5 1.6(7) . . . . ?
C2 C12 C13 C14 -175.1(4) . . . . ?
C2 C3 C11 C9 177.3(4) . . . . ?
C2 C3 C4 C5 -177.3(4) . . . . ?
C2 C1 C56 C55 -176.2(5) . . . . ?
C39 C31 C32 C33 0.5(7) . . . . ?
C39 C37 C35 O8 -173.9(4) . . . . ?
C39 C37 C35 C33 0.8(7) . . . . ?
C71 C72 C73 C74 -1.1(8) . . . . ?
C71 C76 C75 C74 -1.8(8) . . . . ?
C25 C17 C16 C15 121.2(4) . . . . ?
C25 C17 C16 C26 -59.7(6) . . . . ?
C42 C43 C44 C45 -5.4(7) . . . . ?
C42 C43 C44 C54 172.6(5) . . . . ?
C9 C7 C5 O1 179.3(4) . . . . ?
C9 C7 C5 C4 -1.5(7) . . . . ?
C37 C35 C33 O7 178.8(5) . . . . ?
C37 C35 C33 C32 -0.1(7) . . . . ?
C59 C60 C61 C62 -1.1(8) . . . . ?
C59 C64 C63 C62 -0.6(8) . . . . ?
C54 N1 C1 C2 175.9(4) . . . . ?
C54 N1 C1 C56 -0.9(5) . . . . ?
C54 C55 C56 C1 -0.2(6) . . . . ?
C44 C43 C42 C41 179.4(4) . . . . ?
C44 C45 C46 C47 -179.5(4) . . . . ?
C44 C45 C53 C51 179.2(4) . . . . ?
C44 C54 C55 C56 178.4(5) . . . . ?
C60 C59 C64 C63 0.2(7) . . . . ?
C60 C59 B1 C71 -69.3(5) . . . . ?
C60 C59 B1 C77 174.1(4) . . . . ?
C60 C59 B1 C65 52.1(5) . . . . ?
C60 C61 C62 C63 0.7(8) . . . . ?
C46 C45 C44 C43 -75.8(6) . . . . ?
C46 C45 C44 C54 106.1(5) . . . . ?
C46 C45 C53 C51 -0.2(7) . . . . ?
C46 C47 C49 O11 173.5(4) . . . . ?
C46 C47 C49 C51 -2.2(7) . . . . ?
C55 C54 C44 C43 176.3(5) . . . . ?
C55 C54 C44 C45 -5.7(7) . . . . ?
C4 C3 C11 C9 -1.4(6) . . . . ?
C4 C3 C2 C12 105.5(5) . . . . ?
C4 C3 C2 C1 -71.8(5) . . . . ?
C77 C78 C79 C80 -0.5(8) . . . . ?
C77 C82 C81 C80 -0.4(10) . . . . ?
C56 C1 C2 C12 -179.1(5) . . . . ?
C56 C1 C2 C3 -2.0(7) . . . . ?
C72 C71 C76 C75 0.7(7) . . . . ?
C72 C71 B1 C59 -3.3(6) . . . . ?
C72 C71 B1 C77 117.1(5) . . . . ?
C72 C71 B1 C65 -121.3(5) . . . . ?
C72 C73 C74 C75 -0.1(8) . . . . ?
C49 C47 C46 C45 1.3(7) . . . . ?
C65 C66 C67 C68 -0.9(9) . . . . ?
C65 C70 C69 C68 1.0(9) . . . . ?
C53 C45 C44 C43 104.7(5) . . . . ?
C53 C45 C44 C54 -73.4(6) . . . . ?
C53 C45 C46 C47 -0.1(7) . . . . ?
C64 C59 C60 C61 0.6(7) . . . . ?
C64 C59 B1 C71 111.9(5) . . . . ?
C64 C59 B1 C77 -4.7(6) . . . . ?
C64 C59 B1 C65 -126.7(5) . . . . ?
C78 C77 C82 C81 1.4(8) . . . . ?
C78 C77 B1 C71 -45.9(5) . . . . ?
C78 C77 B1 C59 73.8(5) . . . . ?
C78 C77 B1 C65 -167.5(4) . . . . ?
C78 C79 C80 C81 1.4(9) . . . . ?
C76 C71 C72 C73 0.8(7) . . . . ?
C76 C71 B1 C59 -176.9(4) . . . . ?
C76 C71 B1 C77 -56.4(5) . . . . ?
C76 C71 B1 C65 65.2(5) . . . . ?
C76 C75 C74 C73 1.5(8) . . . . ?
C61 C62 C63 C64 0.2(8) . . . . ?
C66 C65 C70 C69 -1.9(8) . . . . ?
C66 C65 B1 C71 -1.9(6) . . . . ?
C66 C65 B1 C59 -122.4(5) . . . . ?
C66 C65 B1 C77 115.9(5) . . . . ?
C66 C67 C68 C69 -0.1(10) . . . . ?
C70 C65 C66 C67 1.8(7) . . . . ?
C70 C65 B1 C71 174.8(4) . . . . ?
C70 C65 B1 C59 54.3(6) . . . . ?
C70 C65 B1 C77 -67.5(6) . . . . ?
C70 C69 C68 C67 0.0(10) . . . . ?
C82 C77 C78 C79 -0.9(7) . . . . ?
C82 C77 B1 C71 133.0(5) . . . . ?
C82 C77 B1 C59 -107.3(6) . . . . ?
C82 C77 B1 C65 11.3(7) . . . . ?
C20 O4 C19 C18 10.9(7) . . . . ?
C20 O4 C19 C21 -168.1(5) . . . . ?
C24 O6 C23 C25 -13.4(7) . . . . ?
C24 O6 C23 C21 166.2(4) . . . . ?
C79 C80 C81 C82 -1.0(10) . . . . ?
B1 C71 C72 C73 -173.1(5) . . . . ?
B1 C71 C76 C75 174.8(5) . . . . ?
B1 C59 C60 C61 -178.3(4) . . . . ?
B1 C59 C64 C63 179.1(5) . . . . ?
B1 C77 C78 C79 178.1(5) . . . . ?
B1 C77 C82 C81 -177.5(5) . . . . ?
B1 C65 C66 C67 178.7(5) . . . . ?
B1 C65 C70 C69 -178.8(5) . . . . ?
C50 O11 C49 C47 106.9(6) . . . . ?
C50 O11 C49 C51 -77.4(6) . . . . ?
C8 O2 C7 C9 -105.6(6) . . . . ?
C8 O2 C7 C5 78.1(6) . . . . ?
C38 O9 C37 C39 -1.2(8) . . . . ?
C38 O9 C37 C35 178.3(5) . . . . ?
C48 O10 C47 C46 -13.9(8) . . . . ?
C48 O10 C47 C49 165.5(5) . . . . ?
C52 O12 C51 C49 177.5(5) . . . . ?
C52 O12 C51 C53 -3.1(8) . . . . ?
C34 O7 C33 C32 -0.3(8) . . . . ?
C34 O7 C33 C35 -179.2(5) . . . . ?
C10 O3 C9 C11 -2.2(8) . . . . ?
C10 O3 C9 C7 178.6(6) . . . . ?
C22 O5 C21 C19 -98.1(6) . . . . ?
C22 O5 C21 C23 87.7(6) . . . . ?
C6 O1 C5 C4 10.9(7) . . . . ?
C6 O1 C5 C7 -169.9(5) . . . . ?
C36 O8 C35 C37 -109.9(7) . . . . ?
C36 O8 C35 C33 75.5(8) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 626.6 167.5 ?
2 0.500 0.500 0.000 626.6 167.5 ?
3 0.500 0.000 0.000 137.4 39.5 ?
4 0.500 0.500 0.500 137.4 39.5 ?
