#------------------------------------------------------------------------------
#$Date: 2018-07-04 06:20:46 +0300 (Wed, 04 Jul 2018) $
#$Revision: 208816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/61/4126155.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_4126155
loop_
_publ_author_name
'Vaddypally, Shivaiah'
'Kondaveeti, Sandeep K.'
'Karki, Santosh'
'Van Vliet, Megan M.'
'Levis, Robert J.'
'Zdilla, Michael J.'
_publ_section_title
;
 Reactive Pendant Mn═O in a Synthetic Structural Model of a
 Proposed S4 State in the Photosynthetic Oxygen Evolving Complex.
;
_journal_issue                   13
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4675
_journal_page_last               4681
_journal_paper_doi               10.1021/jacs.6b05906
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C28 H64 Mn4 N8'
_chemical_formula_sum            'C28 H64 Mn4 N8'
_chemical_formula_weight         732.63
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-04-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   34.7647(11)
_cell_length_b                   34.7647(11)
_cell_length_c                   10.8425(4)
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.895
_cell_measurement_theta_min      2.344
_cell_volume                     11348.5(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008'
_diffrn_ambient_temperature      99.95
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO'
_diffrn_measurement_method       'φ, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36362
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.895
_diffrn_reflns_theta_min         1.996
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0494 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.9058.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       bar
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 2781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0324P)²+8.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0551
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.942
_reflns_number_gt                5929
_reflns_number_total             6147
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05906_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-04
;
_cod_original_cell_volume        11348.5(8)
_cod_database_code               4126155
_shelxl_version_number           2014/6
_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_max   0.932
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups
2. Restrained distances
 C90-C93
 1.54 with sigma of 0.004
 C80-C83 = C80-C81 = C80-C82
 1.54 with sigma of 0.001
 C6-C61 = C6-C62 = C6-C63 = C6-C61A = C6-C62A = C6-C63A
 1.54 with sigma of 0.004
 C93-C91 = C91-C92 = C92-C93
 2.52 with sigma of 0.008
 C83-C81 = C81-C82 = C82-C83
 2.52 with sigma of 0.002
 N8-C83 = N8-C81 = N8-C82
 2.44 with sigma of 0.002
 C61-C62 = C62-C63 = C63-C61
 2.52 with sigma of 0.008
 C61A-C62A = C62A-C63A = C63A-C61A
 2.52 with sigma of 0.008
 N6-C61 = N6-C62 = N6-C63 = N6-C61A = N6-C62A = N6-C62A
 2.44 with sigma of 0.008
3. Rigid bond restraints
 C6, C61, C61A, C62, C62A, C63, C63A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C6 \\sim C61 \\sim C61A \\sim C62 \\sim C62A \\sim C63 \\sim C63A: within 1.7A
with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=
 Sof(H62F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=1-FVAR(1)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Fixed Sof: H32B(0.5) H32C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43(0.5) H43A(0.5) H43B(0.5) H43C(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) Mn5(0.5) N8(0.5) N9(0.5) C80(0.5)
 C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C82(0.5) H82A(0.5) H82B(0.5) H82C(0.5)
 C83(0.5) H83A(0.5) H83B(0.5) H83C(0.5) C90(0.5) C91(0.5) H91A(0.5) H91B(0.5)
 H91C(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5) C93(0.5) H93A(0.5) H93B(0.5)
 H93C(0.5) C101(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
6.a Me refined with riding coordinates:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C61(H61A,H61B,H61C),
 C61A(H61D,H61E,H61F), C62(H62A,H62B,H62C), C62A(H62D,H62E,H62F), C63(H63A,H63B,
 H63C), C63A(H63D,H63E,H63F), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C),
 C83(H83A,H83B,H83C), C101(H10A,H10B,H10C)
6.b Idealised Me refined as rotating group:
 C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 '-y, -x, z'
5 '-x+y, y, z'
6 'x, x-y, z'
7 'x+2/3, y+1/3, z+1/3'
8 '-y+2/3, x-y+1/3, z+1/3'
9 '-x+y+2/3, -x+1/3, z+1/3'
10 '-y+2/3, -x+1/3, z+1/3'
11 '-x+y+2/3, y+1/3, z+1/3'
12 'x+2/3, x-y+1/3, z+1/3'
13 'x+1/3, y+2/3, z+2/3'
14 '-y+1/3, x-y+2/3, z+2/3'
15 '-x+y+1/3, -x+2/3, z+2/3'
16 '-y+1/3, -x+2/3, z+2/3'
17 '-x+y+1/3, y+2/3, z+2/3'
18 'x+1/3, x-y+2/3, z+2/3'
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 0.49003(2) 0.43664(2) 0.16789(3) 0.01230(8) Uani 1 1 d . . . . .
Mn2 Mn 0.53917(2) 0.46083(2) -0.02382(4) 0.01192(10) Uani 1 2 d S T P . .
Mn3 Mn 0.49819(2) 0.50181(2) 0.03894(5) 0.01086(9) Uani 1 2 d S T P . .
N1 N 0.54945(5) 0.45055(5) 0.1411(3) 0.0131(5) Uani 1 2 d S T P . .
H1 H 0.5626(8) 0.4374(8) 0.169(4) 0.020 Uiso 1 2 d RS T P . .
N2 N 0.55886(6) 0.52234(6) -0.00145(18) 0.0134(4) Uani 1 1 d . . . . .
N3 N 0.50445(5) 0.49555(5) 0.2117(3) 0.0141(5) Uani 1 2 d S T P . .
N4 N 0.55702(5) 0.44298(5) -0.1395(3) 0.0168(6) Uani 1 2 d S T P B .
N5 N 0.47217(4) 0.52783(4) -0.0114(3) 0.0153(5) Uani 1 2 d S T P C .
N6 N 0.45609(7) 0.39374(7) 0.2532(2) 0.0207(4) Uani 1 1 d D . . . .
C6 C 0.42714(8) 0.35622(9) 0.3298(3) 0.0331(6) Uani 1 1 d D U . . .
C20 C 0.58987(8) 0.56059(8) -0.0781(2) 0.0194(5) Uani 1 1 d . . . . .
C21 C 0.57077(10) 0.55388(9) -0.2084(2) 0.0265(6) Uani 1 1 d . . . . .
H21A H 0.5910 0.5790 -0.2605 0.040 Uiso 1 1 calc R . . . .
H21B H 0.5674 0.5263 -0.2430 0.040 Uiso 1 1 calc R . . . .
H21C H 0.5417 0.5520 -0.2054 0.040 Uiso 1 1 calc R . . . .
C22 C 0.59477(9) 0.60294(8) -0.0203(3) 0.0228(5) Uani 1 1 d . . . . .
H22A H 0.6152 0.6287 -0.0701 0.034 Uiso 1 1 calc R . . . .
H22B H 0.5657 0.6010 -0.0175 0.034 Uiso 1 1 calc R . . . .
H22C H 0.6065 0.6063 0.0636 0.034 Uiso 1 1 calc R . . . .
C23 C 0.63508(9) 0.56284(11) -0.0813(3) 0.0346(7) Uani 1 1 d . . . . .
H23A H 0.6558 0.5881 -0.1320 0.052 Uiso 1 1 calc R . . . .
H23B H 0.6468 0.5665 0.0028 0.052 Uiso 1 1 calc R . . . .
H23C H 0.6315 0.5353 -0.1167 0.052 Uiso 1 1 calc R . . . .
C30 C 0.48891(6) 0.51109(6) 0.3171(3) 0.0257(8) Uani 1 2 d S T P . .
C31 C 0.43841(11) 0.48933(11) 0.3090(3) 0.0357(7) Uani 1 1 d . . . . .
H31A H 0.4275 0.4993 0.3783 0.054 Uiso 1 1 calc R . . . .
H31B H 0.4303 0.4978 0.2312 0.054 Uiso 1 1 calc R . . . .
H31C H 0.4251 0.4570 0.3122 0.054 Uiso 1 1 calc R . . . .
C32 C 0.50232(8) 0.49768(8) 0.4369(4) 0.062(2) Uani 1 2 d S T P . .
H32A H 0.4922 0.5078 0.5075 0.092 Uiso 0.5 1 calc RS T P A -1
H32B H 0.4887 0.4653 0.4400 0.092 Uiso 0.5 1 calc R . . A -1
H32C H 0.5347 0.5113 0.4400 0.092 Uiso 0.5 1 calc R . . A -1
C40 C 0.57346(6) 0.42654(6) -0.2363(3) 0.0250(8) Uani 1 2 d S T P . .
C41 C 0.5698(2) 0.3830(2) -0.1863(7) 0.0396(15) Uani 0.5 1 d . . . B -1
H41A H 0.5806 0.3703 -0.2488 0.059 Uiso 0.5 1 calc R . . B -1
H41B H 0.5877 0.3894 -0.1113 0.059 Uiso 0.5 1 calc R . . B -1
H41C H 0.5387 0.3617 -0.1671 0.059 Uiso 0.5 1 calc R . . B -1
C42 C 0.5408(2) 0.4145(3) -0.3464(6) 0.049(2) Uani 0.5 1 d . . . B -1
H42A H 0.5507 0.4031 -0.4148 0.073 Uiso 0.5 1 calc R . . B -1
H42B H 0.5110 0.3917 -0.3206 0.073 Uiso 0.5 1 calc R . . B -1
H42C H 0.5402 0.4411 -0.3734 0.073 Uiso 0.5 1 calc R . . B -1
C43 C 0.62018(18) 0.4590(2) -0.2739(5) 0.0274(12) Uani 0.5 1 d . . . B -1
H43A H 0.6295 0.4461 -0.3396 0.041 Uiso 0.5 1 calc R . . B -1
H43B H 0.6217 0.4863 -0.3040 0.041 Uiso 0.5 1 calc R . . B -1
H43C H 0.6399 0.4660 -0.2027 0.041 Uiso 0.5 1 calc R . . B -1
C50 C 0.44945(6) 0.55055(6) -0.0563(4) 0.0230(7) Uani 1 2 d S T P . .
C51 C 0.43816(19) 0.5383(2) -0.1953(5) 0.0312(15) Uani 0.5 1 d . . . C -1
H51A H 0.4228 0.5532 -0.2280 0.047 Uiso 0.5 1 calc R . . C -1
H51B H 0.4657 0.5479 -0.2417 0.047 Uiso 0.5 1 calc R . . C -1
H51C H 0.4190 0.5061 -0.2035 0.047 Uiso 0.5 1 calc R . . C -1
C52 C 0.40210(11) 0.52731(12) -0.0074(5) 0.0593(13) Uani 1 1 d . . . . .
H52A H 0.3867 0.5426 -0.0377 0.089 Uiso 1 1 calc R . . . .
H52B H 0.3864 0.4964 -0.0360 0.089 Uiso 1 1 calc R . . . .
H52C H 0.4026 0.5279 0.0829 0.089 Uiso 1 1 calc R . . . .
C61 C 0.38284(18) 0.3541(3) 0.3458(8) 0.0312(14) Uani 0.549(7) 1 d D U . D 1
H61A H 0.3634 0.3286 0.3978 0.047 Uiso 0.549(7) 1 calc R . . D 1
H61B H 0.3874 0.3814 0.3850 0.047 Uiso 0.549(7) 1 calc R . . D 1
H61C H 0.3689 0.3508 0.2649 0.047 Uiso 0.549(7) 1 calc R . . D 1
C61A C 0.37956(18) 0.3477(3) 0.3168(9) 0.0258(15) Uani 0.451(7) 1 d D U . D 2
H61D H 0.3595 0.3224 0.3683 0.039 Uiso 0.451(7) 1 calc R . . D 2
H61E H 0.3785 0.3741 0.3435 0.039 Uiso 0.451(7) 1 calc R . . D 2
H61F H 0.3702 0.3413 0.2304 0.039 Uiso 0.451(7) 1 calc R . . D 2
C62 C 0.4167(2) 0.31314(14) 0.2481(5) 0.0385(12) Uani 0.549(7) 1 d D U . D 1
H62A H 0.3971 0.2861 0.2944 0.058 Uiso 0.549(7) 1 calc R . . D 1
H62B H 0.4022 0.3135 0.1710 0.058 Uiso 0.549(7) 1 calc R . . D 1
H62C H 0.4446 0.3137 0.2294 0.058 Uiso 0.549(7) 1 calc R . . D 1
C62A C 0.4331(2) 0.31752(17) 0.3138(8) 0.0396(13) Uani 0.451(7) 1 d D U . D 2
H62D H 0.4125 0.2935 0.3682 0.059 Uiso 0.451(7) 1 calc R . . D 2
H62E H 0.4270 0.3075 0.2278 0.059 Uiso 0.451(7) 1 calc R . . D 2
H62F H 0.4637 0.3258 0.3346 0.059 Uiso 0.451(7) 1 calc R . . D 2
C63 C 0.45026(18) 0.3540(2) 0.4422(5) 0.0378(13) Uani 0.549(7) 1 d D U . D 1
H63A H 0.4298 0.3283 0.4919 0.057 Uiso 0.549(7) 1 calc R . . D 1
H63B H 0.4759 0.3511 0.4184 0.057 Uiso 0.549(7) 1 calc R . . D 1
H63C H 0.4604 0.3812 0.4906 0.057 Uiso 0.549(7) 1 calc R . . D 1
C63A C 0.4405(2) 0.3738(2) 0.4693(5) 0.0410(15) Uani 0.451(7) 1 d D U . D 2
H63D H 0.4221 0.3499 0.5269 0.061 Uiso 0.451(7) 1 calc R . . D 2
H63E H 0.4719 0.3833 0.4832 0.061 Uiso 0.451(7) 1 calc R . . D 2
H63F H 0.4358 0.3990 0.4828 0.061 Uiso 0.451(7) 1 calc R . . D 2
Mn4 Mn 0.3333 0.6667 0.71518(8) 0.01171(16) Uani 1 6 d S T P . .
Mn5 Mn 0.28588(2) 0.63268(2) 0.52198(6) 0.01223(15) Uani 0.5 1 d . . . . .
N7 N 0.3333 0.6667 0.4107(5) 0.0143(9) Uani 1 6 d S T P . .
H7 H 0.3333 0.6667 0.331(7) 0.008(15) Uiso 1 6 d S T P . .
N8 N 0.23623(9) 0.59722(11) 0.4711(3) 0.0162(8) Uani 0.5 1 d D . . E .
N9 N 0.29570(12) 0.68144(12) 0.6234(4) 0.0132(8) Uani 0.5 1 d . . . F .
N10 N 0.3333 0.6667 0.8687(4) 0.0157(9) Uani 1 6 d S T P G .
C80 C 0.19165(10) 0.56686(10) 0.4270(2) 0.0183(9) Uani 0.5 1 d D . . . .
C81 C 0.18637(14) 0.52053(10) 0.4087(5) 0.0265(11) Uani 0.5 1 d D . . E .
H81A H 0.1563 0.4999 0.3789 0.040 Uiso 0.5 1 calc R . . . .
H81B H 0.2081 0.5224 0.3481 0.040 Uiso 0.5 1 calc R . . . .
H81C H 0.1913 0.5098 0.4874 0.040 Uiso 0.5 1 calc R . . . .
C82 C 0.18453(14) 0.58428(15) 0.3035(3) 0.030(2) Uani 0.5 1 d D . . E -1
H82A H 0.1545 0.5640 0.2730 0.046 Uiso 0.5 1 calc R . . E -1
H82B H 0.1882 0.6139 0.3157 0.046 Uiso 0.5 1 calc R . . E -1
H82C H 0.2064 0.5861 0.2432 0.046 Uiso 0.5 1 calc R . . E -1
C83 C 0.15779(11) 0.56430(14) 0.5230(3) 0.0227(10) Uani 0.5 1 d D . . E -1
H83A H 0.1276 0.5438 0.4937 0.034 Uiso 0.5 1 calc R . . E -1
H83B H 0.1628 0.5535 0.6015 0.034 Uiso 0.5 1 calc R . . E -1
H83C H 0.1614 0.5939 0.5347 0.034 Uiso 0.5 1 calc R . . E -1
C90 C 0.26367(15) 0.69484(14) 0.6667(4) 0.0174(9) Uani 0.5 1 d D . . . .
C91 C 0.23094(16) 0.65951(16) 0.7564(5) 0.0224(10) Uani 0.5 1 d D . . F .
H91A H 0.2164 0.6304 0.7157 0.034 Uiso 0.5 1 calc GR . . . .
H91B H 0.2084 0.6671 0.7815 0.034 Uiso 0.5 1 calc GR . . . .
H91C H 0.2470 0.6584 0.8293 0.034 Uiso 0.5 1 calc GR . . . .
C92 C 0.23886(16) 0.69889(16) 0.5561(4) 0.0209(10) Uani 0.5 1 d D . . F .
H92A H 0.2173 0.7073 0.5845 0.031 Uiso 0.5 1 calc GR . . . .
H92B H 0.2233 0.6703 0.5130 0.031 Uiso 0.5 1 calc GR . . . .
H92C H 0.2601 0.7217 0.4998 0.031 Uiso 0.5 1 calc GR . . . .
C93 C 0.28934(16) 0.73979(14) 0.7323(5) 0.0223(10) Uani 0.5 1 d D . . F -1
H93A H 0.2685 0.7492 0.7605 0.033 Uiso 0.5 1 calc GR . . F -1
H93B H 0.3107 0.7619 0.6749 0.033 Uiso 0.5 1 calc GR . . F -1
H93C H 0.3052 0.7370 0.8034 0.033 Uiso 0.5 1 calc GR . . F -1
C100 C 0.3333 0.6667 1.0027(5) 0.0169(11) Uani 1 6 d S T P . .
C101 C 0.36796(18) 0.65479(19) 1.0488(5) 0.0269(13) Uani 0.5 1 d . . . G -1
H10A H 0.3682 0.6547 1.1392 0.040 Uiso 0.5 1 calc R . . G -1
H10B H 0.3603 0.6253 1.0183 0.040 Uiso 0.5 1 calc R . . G -1
H10C H 0.3974 0.6768 1.0183 0.040 Uiso 0.5 1 calc R . . G -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Mn1 Mn1 Mn2 60.030(9) 4_665 .
Mn1 Mn1 Mn3 60.071(9) 4_665 .
Mn2 Mn1 Mn3 60.179(17) . .
N1 Mn1 Mn1 47.70(6) . 4_665
N1 Mn1 Mn2 47.61(8) . .
N1 Mn1 Mn3 93.81(7) . .
N1 Mn1 N2 95.34(11) . 4_665
N1 Mn1 N3 95.54(8) . .
N2 Mn1 Mn1 94.11(6) 4_665 4_665
N2 Mn1 Mn2 48.00(6) 4_665 .
N2 Mn1 Mn3 48.01(6) 4_665 .
N3 Mn1 Mn1 48.12(6) . 4_665
N3 Mn1 Mn2 94.36(7) . .
N3 Mn1 Mn3 48.07(8) . .
N3 Mn1 N2 95.78(10) . 4_665
N6 Mn1 Mn1 144.20(8) . 4_665
N6 Mn1 Mn2 144.53(8) . .
N6 Mn1 Mn3 145.29(8) . .
N6 Mn1 N1 120.90(10) . .
N6 Mn1 N2 121.69(10) . 4_665
N6 Mn1 N3 121.10(11) . .
Mn1 Mn2 Mn1 59.941(18) . 4_665
Mn1 Mn2 Mn3 59.971(16) . .
Mn1 Mn2 Mn3 59.972(16) 4_665 .
N1 Mn2 Mn1 47.66(6) . 4_665
N1 Mn2 Mn1 47.65(6) . .
N1 Mn2 Mn3 93.67(9) . .
N1 Mn2 N2 95.49(8) . .
N1 Mn2 N2 95.49(8) . 4_665
N2 Mn2 Mn1 94.11(6) . .
N2 Mn2 Mn1 48.10(6) . 4_665
N2 Mn2 Mn1 48.10(6) 4_665 .
N2 Mn2 Mn1 94.11(6) 4_665 4_665
N2 Mn2 Mn3 47.91(6) . .
N2 Mn2 Mn3 47.91(6) 4_665 .
N2 Mn2 N2 95.50(12) 4_665 .
N4 Mn2 Mn1 144.12(5) . .
N4 Mn2 Mn1 144.12(5) . 4_665
N4 Mn2 Mn3 146.01(10) . .
N4 Mn2 N1 120.32(13) . .
N4 Mn2 N2 121.75(8) . 4_665
N4 Mn2 N2 121.75(8) . .
Mn1 Mn3 Mn1 59.860(18) . 4_665
Mn1 Mn3 Mn2 59.850(15) . .
Mn1 Mn3 Mn2 59.851(15) 4_665 .
N2 Mn3 Mn1 48.03(6) . 4_665
N2 Mn3 Mn1 93.95(6) 4_665 4_665
N2 Mn3 Mn1 48.03(6) 4_665 .
N2 Mn3 Mn1 93.95(6) . .
N2 Mn3 Mn2 47.83(6) . .
N2 Mn3 Mn2 47.83(6) 4_665 .
N2 Mn3 N2 95.34(12) . 4_665
N2 Mn3 N3 95.73(8) 4_665 .
N2 Mn3 N3 95.74(8) . .
N3 Mn3 Mn1 48.00(6) . 4_665
N3 Mn3 Mn1 48.00(6) . .
N3 Mn3 Mn2 94.04(8) . .
N5 Mn3 Mn1 144.54(5) . 4_665
N5 Mn3 Mn1 144.54(5) . .
N5 Mn3 Mn2 145.38(10) . .
N5 Mn3 N2 121.50(8) . 4_665
N5 Mn3 N2 121.50(8) . .
N5 Mn3 N3 120.58(13) . .
Mn1 N1 Mn1 84.61(12) . 4_665
Mn1 N1 H1 128.3(16) 4_665 .
Mn1 N1 H1 128.3(15) . .
Mn2 N1 Mn1 84.74(10) . 4_665
Mn2 N1 Mn1 84.74(10) . .
Mn2 N1 H1 130(3) . .
Mn2 N2 Mn1 83.90(8) . 4_665
Mn2 N2 Mn3 84.26(8) . .
Mn3 N2 Mn1 83.96(8) . 4_665
C20 N2 Mn1 129.62(16) . 4_665
C20 N2 Mn2 128.92(16) . .
C20 N2 Mn3 129.59(15) . .
Mn1 N3 Mn1 83.77(11) . 4_665
Mn1 N3 Mn3 83.93(10) 4_665 .
Mn1 N3 Mn3 83.93(10) . .
C30 N3 Mn1 129.59(13) . .
C30 N3 Mn1 129.59(13) . 4_665
C30 N3 Mn3 129.3(2) . .
C40 N4 Mn2 177.2(3) . .
C50 N5 Mn3 179.6(3) . .
C6 N6 Mn1 178.69(19) . .
N6 C6 C61 110.0(4) . .
N6 C6 C61A 108.5(4) . .
N6 C6 C62 104.7(3) . .
N6 C6 C62A 113.9(3) . .
N6 C6 C63 111.6(3) . .
N6 C6 C63A 105.0(3) . .
C61 C6 C62 105.4(4) . .
C61A C6 C63A 103.8(4) . .
C62A C6 C61A 116.4(5) . .
C62A C6 C63A 108.2(4) . .
C63 C6 C61 117.9(4) . .
C63 C6 C62 106.2(3) . .
N2 C20 C21 108.5(2) . .
N2 C20 C22 108.4(2) . .
N2 C20 C23 109.0(2) . .
C21 C20 C22 110.9(2) . .
C21 C20 C23 110.0(2) . .
C22 C20 C23 110.0(2) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N3 C30 C31 108.3(2) . .
N3 C30 C31 108.3(2) . 4_665
N3 C30 C32 108.8(3) . .
C31 C30 C31 110.6(3) . 4_665
C31 C30 C32 110.4(2) 4_665 .
C31 C30 C32 110.4(2) . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C40 C41 106.1(3) . .
N4 C40 C42 106.6(4) . .
N4 C40 C43 113.2(2) . .
C41 C40 C42 108.2(4) . .
C43 C40 C41 111.1(4) . .
C43 C40 C42 111.3(4) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41B 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N5 C50 C51 107.8(3) . .
N5 C50 C52 109.4(2) . .
N5 C50 C52 109.4(2) . 4_665
C52 C50 C51 97.7(3) . .
C52 C50 C51 123.8(4) 4_665 .
C52 C50 C52 107.6(4) . 4_665
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51B 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C50 C52 H52A 109.5 . .
C50 C52 H52B 109.5 . .
C50 C52 H52C 109.5 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C6 C61 H61A 109.5 . .
C6 C61 H61B 109.5 . .
C6 C61 H61C 109.5 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C6 C61A H61D 109.5 . .
C6 C61A H61E 109.5 . .
C6 C61A H61F 109.5 . .
H61D C61A H61E 109.5 . .
H61D C61A H61F 109.5 . .
H61E C61A H61F 109.5 . .
C6 C62 H62A 109.5 . .
C6 C62 H62B 109.5 . .
C6 C62 H62C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C6 C62A H62D 109.5 . .
C6 C62A H62E 109.5 . .
C6 C62A H62F 109.5 . .
H62D C62A H62E 109.5 . .
H62D C62A H62F 109.5 . .
H62E C62A H62F 109.5 . .
C6 C63 H63A 109.5 . .
C6 C63 H63B 109.5 . .
C6 C63 H63C 109.5 . .
H63A C63 H63B 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C6 C63A H63D 109.5 . .
C6 C63A H63E 109.5 . .
C6 C63A H63F 109.5 . .
H63D C63A H63E 109.5 . .
H63D C63A H63F 109.5 . .
H63E C63A H63F 109.5 . .
Mn5 Mn4 Mn5 59.74(3) 4_665 5
Mn5 Mn4 Mn5 16.01(3) 3_565 4_665
Mn5 Mn4 Mn5 67.12(4) 3_565 5
Mn5 Mn4 Mn5 16.01(3) 5 2_665
Mn5 Mn4 Mn5 59.74(3) 6_565 5
Mn5 Mn4 Mn5 48.86(3) 6_565 3_565
Mn5 Mn4 Mn5 59.74(3) 6_565 4_665
Mn5 Mn4 Mn5 67.12(4) 6_565 2_665
Mn5 Mn4 Mn5 59.74(3) 3_565 2_665
Mn5 Mn4 Mn5 48.86(3) 4_665 2_665
N9 Mn4 Mn5 63.73(11) 5 3_565
N9 Mn4 Mn5 47.84(11) . 3_565
N9 Mn4 Mn5 32.48(11) 5 2_665
N9 Mn4 Mn5 90.32(12) 3_565 6_565
N9 Mn4 Mn5 90.32(12) 4_665 2_665
N9 Mn4 Mn5 63.73(11) . 4_665
N9 Mn4 Mn5 32.48(11) 2_665 5
N9 Mn4 Mn5 47.70(11) 4_665 4_665
N9 Mn4 Mn5 47.70(11) 6_565 6_565
N9 Mn4 Mn5 93.65(12) 6_565 4_665
N9 Mn4 Mn5 47.84(11) 3_565 2_665
N9 Mn4 Mn5 32.48(11) 3_565 4_665
N9 Mn4 Mn5 93.65(12) 2_665 3_565
N9 Mn4 Mn5 90.32(12) 2_665 4_665
N9 Mn4 Mn5 47.70(11) 5 5
N9 Mn4 Mn5 47.84(11) 5 4_665
N9 Mn4 Mn5 47.84(11) 4_665 6_565
N9 Mn4 Mn5 63.73(11) 2_665 6_565
N9 Mn4 Mn5 93.65(12) . 2_665
N9 Mn4 Mn5 93.65(12) 5 6_565
N9 Mn4 Mn5 63.73(11) 6_565 2_665
N9 Mn4 Mn5 90.32(12) . 5
N9 Mn4 Mn5 47.70(11) 2_665 2_665
N9 Mn4 Mn5 93.65(12) 4_665 5
N9 Mn4 Mn5 47.70(11) 3_565 3_565
N9 Mn4 Mn5 47.84(11) 6_565 5
N9 Mn4 Mn5 63.73(11) 3_565 5
N9 Mn4 Mn5 32.48(11) 4_665 3_565
N9 Mn4 Mn5 90.32(12) 6_565 3_565
N9 Mn4 Mn5 32.48(11) . 6_565
N9 Mn4 N9 110.3(2) . 5
N9 Mn4 N9 75.5(2) 4_665 3_565
N9 Mn4 N9 24.1(2) 6_565 2_665
N9 Mn4 N9 95.26(16) 4_665 5
N9 Mn4 N9 95.25(16) . 2_665
N9 Mn4 N9 95.26(16) 6_565 5
N9 Mn4 N9 95.26(16) . 3_565
N9 Mn4 N9 24.1(2) 3_565 5
N9 Mn4 N9 110.3(2) 6_565 3_565
N9 Mn4 N9 75.5(2) 2_665 5
N9 Mn4 N9 110.3(2) 4_665 2_665
N9 Mn4 N9 24.1(2) . 4_665
N9 Mn4 N9 95.26(16) 3_565 2_665
N9 Mn4 N9 75.5(2) . 6_565
N9 Mn4 N9 95.26(16) 4_665 6_565
N10 Mn4 Mn5 144.895(19) . 6_565
N10 Mn4 Mn5 144.895(19) . 4_665
N10 Mn4 Mn5 144.895(19) . 2_665
N10 Mn4 Mn5 144.895(19) . 5
N10 Mn4 Mn5 144.895(19) . 3_565
N10 Mn4 N9 121.45(12) . 3_565
N10 Mn4 N9 121.45(12) . 4_665
N10 Mn4 N9 121.45(12) . 5
N10 Mn4 N9 121.45(12) . .
N10 Mn4 N9 121.45(12) . 2_665
N10 Mn4 N9 121.45(12) . 6_565
Mn5 Mn5 Mn5 119.995(2) 6_565 5
Mn5 Mn5 Mn5 74.01(2) 5 3_565
Mn5 Mn5 Mn5 45.98(2) 6_565 3_565
Mn5 Mn5 Mn5 105.98(2) 6_565 2_665
Mn5 Mn5 Mn5 59.999(1) 2_665 3_565
Mn5 Mn5 Mn5 14.02(2) 5 2_665
Mn5 Mn5 N7 79.20(3) 6_565 .
Mn5 Mn5 N8 55.79(10) 6_565 6_565
Mn5 Mn5 N8 103.07(12) 6_565 .
Mn5 Mn5 N9 36.76(11) 6_565 .
Mn5 Mn5 N9 129.31(11) 6_565 2_665
Mn5 Mn5 N9 125.46(15) 6_565 6_565
Mn5 Mn5 N9 37.52(9) 6_565 4_665
Mn5 Mn5 N9 92.57(9) 5 4_665
Mn5 Mn5 C90 137.07(11) 6_565 6_565
Mn5 Mn5 C90 82.25(10) 5 6_565
N7 Mn5 Mn5 47.95(9) . 2_665
N7 Mn5 Mn5 47.95(9) . 3_565
N7 Mn5 Mn5 56.21(7) . 5
N7 Mn5 N8 107.18(13) . 6_565
N7 Mn5 N9 95.57(14) . 2_665
N7 Mn5 N9 80.46(12) . 4_665
N7 Mn5 C90 137.29(11) . 6_565
N8 Mn5 Mn5 144.72(13) . 2_665
N8 Mn5 Mn5 99.63(10) 6_565 3_565
N8 Mn5 Mn5 132.72(12) . 5
N8 Mn5 Mn5 162.37(10) 6_565 5
N8 Mn5 Mn5 154.25(10) 6_565 2_665
N8 Mn5 Mn5 144.53(13) . 3_565
N8 Mn5 N7 120.96(17) . .
N8 Mn5 N8 47.3(2) . 6_565
N8 Mn5 N9 121.20(17) . .
N8 Mn5 N9 121.50(17) . 2_665
N8 Mn5 N9 89.94(13) 6_565 4_665
N8 Mn5 N9 134.71(15) . 4_665
N8 Mn5 C90 78.56(16) . 6_565
N8 Mn5 C90 112.57(15) 6_565 6_565
N9 Mn5 Mn5 104.54(15) 6_565 3_565
N9 Mn5 Mn5 47.90(11) 2_665 2_665
N9 Mn5 Mn5 93.97(11) 2_665 3_565
N9 Mn5 Mn5 61.76(15) 6_565 5
N9 Mn5 Mn5 80.09(9) 4_665 2_665
N9 Mn5 Mn5 68.71(15) 6_565 2_665
N9 Mn5 Mn5 48.05(11) . 3_565
N9 Mn5 Mn5 105.43(11) . 5
N9 Mn5 Mn5 32.52(9) 4_665 3_565
N9 Mn5 Mn5 94.08(11) . 2_665
N9 Mn5 Mn5 40.22(11) 2_665 5
N9 Mn5 N7 116.65(17) 6_565 .
N9 Mn5 N7 95.72(14) . .
N9 Mn5 N8 80.53(15) . 6_565
N9 Mn5 N8 135.67(18) 6_565 6_565
N9 Mn5 N8 109.1(2) 6_565 .
N9 Mn5 N8 157.15(16) 2_665 6_565
N9 Mn5 N9 21.5(2) 6_565 2_665
N9 Mn5 N9 91.0(2) 6_565 4_665
N9 Mn5 N9 91.8(2) 2_665 4_665
N9 Mn5 N9 88.7(3) 6_565 .
N9 Mn5 N9 95.4(2) . 2_665
N9 Mn5 N9 16.09(14) . 4_665
N9 Mn5 C90 105.42(16) . 6_565
N9 Mn5 C90 113.88(14) 4_665 6_565
N9 Mn5 C90 30.55(18) 6_565 6_565
N9 Mn5 C90 46.58(15) 2_665 6_565
C90 Mn5 Mn5 93.16(10) 6_565 2_665
C90 Mn5 Mn5 134.49(11) 6_565 3_565
Mn5 N7 Mn5 84.10(17) 4_665 5
Mn5 N7 Mn5 67.59(13) 3_565 6_565
Mn5 N7 Mn5 84.10(17) . 2_665
Mn5 N7 Mn5 21.59(5) 3_565 4_665
Mn5 N7 Mn5 84.10(17) 3_565 2_665
Mn5 N7 Mn5 84.10(17) 6_565 5
Mn5 N7 Mn5 67.59(13) 4_665 2_665
Mn5 N7 Mn5 84.11(17) 3_565 .
Mn5 N7 Mn5 96.1(2) 3_565 5
Mn5 N7 Mn5 67.59(13) . 5
Mn5 N7 Mn5 84.10(17) 6_565 4_665
Mn5 N7 Mn5 96.1(2) 4_665 .
Mn5 N7 Mn5 21.59(5) 2_665 5
Mn5 N7 Mn5 21.60(5) 6_565 .
Mn5 N7 Mn5 96.1(2) 6_565 2_665
Mn5 N7 H7 129.34(12) 6_565 .
Mn5 N7 H7 129.34(13) 3_565 .
Mn5 N7 H7 129.34(13) 2_665 .
Mn5 N7 H7 129.34(14) 4_665 .
Mn5 N7 H7 129.34(12) 5 .
Mn5 N7 H7 129.34(12) . .
Mn5 N8 Mn5 21.14(5) . 6_565
N8 N8 Mn5 55.79(10) 6_565 6_565
N8 N8 Mn5 76.93(12) 6_565 .
C80 N8 Mn5 178.0(3) . .
C80 N8 Mn5 156.9(2) . 6_565
C80 N8 N8 101.13(15) . 6_565
Mn4 N9 Mn5 71.38(12) . 4_665
Mn4 N9 Mn5 84.33(15) . 3_565
Mn5 N9 Mn4 100.4(2) 6_565 .
Mn5 N9 Mn4 84.46(15) . .
Mn5 N9 Mn5 17.78(6) 6_565 .
Mn5 N9 Mn5 80.80(14) . 4_665
Mn5 N9 Mn5 78.77(16) 6_565 4_665
Mn5 N9 Mn5 78.02(18) 6_565 3_565
Mn5 N9 Mn5 84.05(16) . 3_565
Mn5 N9 Mn5 13.17(4) 3_565 4_665
Mn5 N9 C90 120.8(3) 6_565 .
Mn5 N9 C90 142.0(3) 6_565 4_665
N9 N9 Mn4 77.98(10) 4_665 .
N9 N9 Mn5 122.36(11) 4_665 .
N9 N9 Mn5 118.24(15) 4_665 6_565
N9 N9 Mn5 41.56(9) 4_665 4_665
N9 N9 Mn5 40.22(11) 4_665 3_565
N9 N9 C90 52.27(17) 4_665 4_665
N9 N9 C90 102.6(2) 4_665 .
C90 N9 Mn4 130.1(3) . .
C90 N9 Mn4 110.9(2) 4_665 .
C90 N9 Mn5 128.2(3) . 3_565
C90 N9 Mn5 84.2(2) 4_665 3_565
C90 N9 Mn5 159.5(3) 4_665 .
C90 N9 Mn5 129.4(3) . .
C90 N9 Mn5 138.9(3) . 4_665
C90 N9 Mn5 91.18(19) 4_665 4_665
C90 N9 C90 50.3(3) . 4_665
C100 N10 Mn4 180.0 . .
N8 C80 C80 78.86(15) . 6_565
N8 C80 C81 109.18(19) . .
N8 C80 C82 108.88(19) . .
N8 C80 C83 109.07(19) . .
C81 C80 C80 170.48(18) . 6_565
C82 C80 C80 61.72(17) . 6_565
C82 C80 C81 109.91(19) . .
C82 C80 C83 109.97(19) . .
C83 C80 C80 71.07(16) . 6_565
C83 C80 C81 109.80(19) . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81B 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C80 C82 H82A 109.5 . .
C80 C82 H82B 109.5 . .
C80 C82 H82C 109.5 . .
H82A C82 H82B 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C80 C83 H83A 109.5 . .
C80 C83 H83B 109.5 . .
C80 C83 H83C 109.5 . .
H83A C83 H83B 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
N9 C90 Mn5 49.26(16) 4_665 6_565
N9 C90 Mn5 28.65(17) . 6_565
N9 C90 N9 25.1(2) . 4_665
N9 C90 C91 108.8(4) . .
N9 C90 C92 109.2(4) . .
N9 C90 C93 108.7(4) . .
C90 C90 Mn5 97.75(10) 4_665 6_565
C90 C90 N9 77.4(2) 4_665 .
C90 C90 N9 52.27(17) 4_665 4_665
C90 C90 C91 140.5(3) 4_665 .
C90 C90 C92 103.7(2) 4_665 .
C90 C90 C93 36.8(3) 4_665 .
C91 C90 Mn5 104.7(3) . 6_565
C91 C90 N9 126.6(4) . 4_665
C92 C90 Mn5 85.0(3) . 6_565
C92 C90 N9 111.7(3) . 4_665
C92 C90 C91 110.2(4) . .
C92 C90 C93 109.8(4) . .
C93 C90 Mn5 133.6(3) . 6_565
C93 C90 N9 85.0(3) . 4_665
C93 C90 C91 110.1(4) . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91B 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C90 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
C90 C92 H92C 109.5 . .
H92A C92 H92B 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C90 C93 H93A 109.5 . .
C90 C93 H93B 109.5 . .
C90 C93 H93C 109.5 . .
H93A C93 H93B 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
N10 C100 C101 109.0(3) . .
C100 C101 H10A 109.5 . .
C100 C101 H10B 109.5 . .
C100 C101 H10C 109.5 . .
H10A C101 H10B 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 Mn1 2.5492(7) 4_665
Mn1 Mn2 2.5514(5) .
Mn1 Mn3 2.5545(5) .
Mn1 N1 1.894(2) .
Mn1 N2 1.910(2) 4_665
Mn1 N3 1.909(2) .
Mn1 N6 1.647(2) .
Mn2 Mn1 2.5515(5) 4_665
Mn2 Mn3 2.5599(7) .
Mn2 N1 1.892(3) .
Mn2 N2 1.907(2) .
Mn2 N2 1.907(2) 4_665
Mn2 N4 1.652(3) .
Mn3 Mn1 2.5546(5) 4_665
Mn3 N2 1.9092(19) .
Mn3 N2 1.9092(19) 4_665
Mn3 N3 1.911(3) .
Mn3 N5 1.659(3) .
N1 Mn1 1.894(2) 4_665
N1 H1 0.85(5) .
N2 Mn1 1.910(2) 4_665
N2 C20 1.479(3) .
N3 Mn1 1.909(2) 4_665
N3 C30 1.477(4) .
N4 C40 1.443(4) .
N5 C50 1.453(4) .
N6 C6 1.446(3) .
C6 C61 1.514(4) .
C6 C61A 1.535(4) .
C6 C62 1.617(4) .
C6 C62A 1.470(4) .
C6 C63 1.483(4) .
C6 C63A 1.611(5) .
C20 C21 1.529(4) .
C20 C22 1.529(4) .
C20 C23 1.535(4) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C30 C31 1.528(4) 4_665
C30 C31 1.528(4) .
C30 C32 1.530(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C40 C41 1.552(7) .
C40 C42 1.554(7) .
C40 C43 1.499(6) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C50 C51 1.562(7) .
C50 C52 1.521(4) 4_665
C50 C52 1.521(4) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61A H61D 0.9800 .
C61A H61E 0.9800 .
C61A H61F 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C62A H62D 0.9800 .
C62A H62E 0.9800 .
C62A H62F 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C63A H63D 0.9800 .
C63A H63E 0.9800 .
C63A H63F 0.9800 .
Mn4 Mn5 2.5606(10) 2_665
Mn4 Mn5 2.5606(10) 4_665
Mn4 Mn5 2.5606(10) 3_565
Mn4 Mn5 2.5606(10) 6_565
Mn4 Mn5 2.5606(10) 5
Mn4 N9 1.907(4) 2_665
Mn4 N9 1.907(4) 3_565
Mn4 N9 1.907(4) 6_565
Mn4 N9 1.907(4) 5
Mn4 N9 1.907(4) .
Mn4 N9 1.907(4) 4_665
Mn4 N10 1.664(5) .
Mn5 Mn5 2.1179(13) 5
Mn5 Mn5 2.5506(11) 3_565
Mn5 Mn5 2.5505(11) 2_665
Mn5 Mn5 0.7134(12) 6_565
Mn5 N7 1.904(3) .
Mn5 N8 1.636(3) .
Mn5 N8 1.927(3) 6_565
Mn5 N9 1.903(4) .
Mn5 N9 1.398(4) 6_565
Mn5 N9 2.423(4) 4_665
Mn5 N9 1.907(4) 2_665
Mn5 C90 2.504(5) 6_565
N7 Mn5 1.904(3) 5
N7 Mn5 1.904(3) 2_665
N7 Mn5 1.904(3) 3_565
N7 Mn5 1.904(3) 4_665
N7 Mn5 1.904(3) 6_565
N7 H7 0.86(7) .
N8 Mn5 1.927(3) 6_565
N8 N8 1.453(7) 6_565
N8 C80 1.452(3) .
N9 Mn5 1.907(4) 3_565
N9 Mn5 2.423(4) 4_665
N9 Mn5 1.398(4) 6_565
N9 N9 0.795(7) 4_665
N9 C90 1.482(6) .
N9 C90 1.828(6) 4_665
N10 C100 1.453(7) .
C80 C80 2.014(6) 6_565
C80 C81 1.5397(14) .
C80 C82 1.5397(14) .
C80 C83 1.5399(14) .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C90 Mn5 2.504(5) 6_565
C90 N9 1.828(6) 4_665
C90 C90 1.443(9) 4_665
C90 C91 1.533(6) .
C90 C92 1.524(6) .
C90 C93 1.533(4) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C100 C101 1.538(6) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 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_4
Mn1 Mn1 N1 Mn2 -85.19(9) 4_665 .
Mn1 Mn2 N1 Mn1 85.05(11) 4_665 .
Mn1 Mn2 N1 Mn1 -85.05(11) . 4_665
Mn1 N2 C20 C21 179.10(17) 4_665 .
Mn1 N2 C20 C22 -60.4(3) 4_665 .
Mn1 N2 C20 C23 59.3(3) 4_665 .
Mn1 N3 C30 C31 -180.0(2) . 4_665
Mn1 N3 C30 C31 60.0(4) 4_665 4_665
Mn1 N3 C30 C31 180.0(2) 4_665 .
Mn1 N3 C30 C31 -60.0(4) . .
Mn1 N3 C30 C32 -60.0(2) 4_665 .
Mn1 N3 C30 C32 60.0(2) . .
Mn2 Mn1 N1 Mn1 85.19(9) . 4_665
Mn2 N2 C20 C21 59.7(3) . .
Mn2 N2 C20 C22 -179.87(16) . .
Mn2 N2 C20 C23 -60.1(3) . .
Mn3 Mn1 N1 Mn1 42.55(8) . 4_665
Mn3 Mn1 N1 Mn2 -42.64(6) . .
Mn3 Mn2 N1 Mn1 -42.52(5) . 4_665
Mn3 Mn2 N1 Mn1 42.52(5) . .
Mn3 N2 C20 C21 -60.4(3) . .
Mn3 N2 C20 C22 60.1(3) . .
Mn3 N2 C20 C23 179.8(2) . .
Mn3 N3 C30 C31 60.0(2) . .
Mn3 N3 C30 C31 -60.0(2) . 4_665
Mn3 N3 C30 C32 180.000(2) . .
N2 Mn1 N1 Mn1 90.70(10) 4_665 4_665
N2 Mn1 N1 Mn2 5.51(9) 4_665 .
N2 Mn2 N1 Mn1 -90.57(7) 4_665 4_665
N2 Mn2 N1 Mn1 5.52(9) . 4_665
N2 Mn2 N1 Mn1 -5.52(9) 4_665 .
N2 Mn2 N1 Mn1 90.56(7) . .
N3 Mn1 N1 Mn1 -5.65(12) . 4_665
N3 Mn1 N1 Mn2 -90.85(10) . .
N4 Mn2 N1 Mn1 -137.48(5) . .
N4 Mn2 N1 Mn1 137.48(5) . 4_665
N6 Mn1 N1 Mn1 -137.17(11) . 4_665
N6 Mn1 N1 Mn2 137.63(11) . .
Mn4 N9 C90 Mn5 -140.9(5) . 6_565
Mn4 N9 C90 N9 84.8(3) . 4_665
Mn4 N9 C90 C90 84.8(3) . 4_665
Mn4 N9 C90 C91 -54.6(5) . .
Mn4 N9 C90 C92 -174.9(3) . .
Mn4 N9 C90 C93 65.3(5) . .
Mn5 Mn5 N8 Mn5 -144.8(2) 2_665 6_565
Mn5 Mn5 N8 Mn5 -155.93(14) 5 6_565
Mn5 Mn5 N8 Mn5 -25.39(15) 3_565 6_565
Mn5 Mn5 N8 N8 -144.8(2) 2_665 6_565
Mn5 Mn5 N8 N8 -25.39(15) 3_565 6_565
Mn5 Mn5 N8 N8 -155.93(14) 5 6_565
Mn5 Mn5 N8 N8 -0.001(1) 6_565 6_565
Mn5 N8 C80 C80 1.3(5) 6_565 6_565
Mn5 N8 C80 C81 176.1(5) 6_565 .
Mn5 N8 C80 C82 56.0(6) 6_565 .
Mn5 N8 C80 C83 -64.0(6) 6_565 .
Mn5 N9 C90 Mn5 99.3(4) 3_565 6_565
Mn5 N9 C90 Mn5 109.8(5) 4_665 6_565
Mn5 N9 C90 Mn5 -19.09(11) . 6_565
Mn5 N9 C90 N9 -24.5(3) 4_665 4_665
Mn5 N9 C90 N9 -153.3(3) . 4_665
Mn5 N9 C90 N9 -134.3(3) 6_565 4_665
Mn5 N9 C90 N9 -35.0(3) 3_565 4_665
Mn5 N9 C90 C90 -134.3(3) 6_565 4_665
Mn5 N9 C90 C90 -35.0(3) 3_565 4_665
Mn5 N9 C90 C90 -153.4(3) . 4_665
Mn5 N9 C90 C90 -24.5(3) 4_665 4_665
Mn5 N9 C90 C91 -174.4(3) 3_565 .
Mn5 N9 C90 C91 67.3(5) . .
Mn5 N9 C90 C91 86.4(4) 6_565 .
Mn5 N9 C90 C91 -163.8(3) 4_665 .
Mn5 N9 C90 C92 75.8(5) 4_665 .
Mn5 N9 C90 C92 -34.0(5) 6_565 .
Mn5 N9 C90 C92 -53.0(5) . .
Mn5 N9 C90 C92 65.3(5) 3_565 .
Mn5 N9 C90 C93 -153.7(3) 6_565 .
Mn5 N9 C90 C93 -44.0(6) 4_665 .
Mn5 N9 C90 C93 -54.5(5) 3_565 .
Mn5 N9 C90 C93 -172.8(3) . .
N7 Mn5 N8 Mn5 -85.12(8) . 6_565
N7 Mn5 N8 N8 -85.12(8) . 6_565
N8 Mn5 N8 Mn5 0.001(2) 6_565 6_565
N8 N8 C80 C80 0.001(1) 6_565 6_565
N8 N8 C80 C81 174.72(18) 6_565 .
N8 N8 C80 C82 54.7(2) 6_565 .
N8 N8 C80 C83 -65.30(19) 6_565 .
N9 Mn5 N8 Mn5 23.66(16) 4_665 6_565
N9 Mn5 N8 Mn5 135.29(17) 6_565 6_565
N9 Mn5 N8 Mn5 154.85(17) 2_665 6_565
N9 Mn5 N8 Mn5 34.82(14) . 6_565
N9 Mn5 N8 N8 23.66(16) 4_665 6_565
N9 Mn5 N8 N8 135.29(17) 6_565 6_565
N9 Mn5 N8 N8 34.82(14) . 6_565
N9 Mn5 N8 N8 154.85(17) 2_665 6_565
N9 N9 C90 Mn5 134.3(3) 4_665 6_565
N9 N9 C90 C90 -0.004(2) 4_665 4_665
N9 N9 C90 C91 -139.4(3) 4_665 .
N9 N9 C90 C92 100.3(3) 4_665 .
N9 N9 C90 C93 -19.5(4) 4_665 .
C90 Mn5 N8 Mn5 136.05(11) 6_565 6_565
C90 Mn5 N8 N8 136.04(11) 6_565 6_565
C90 N9 C90 Mn5 134.3(3) 4_665 6_565
C90 N9 C90 N9 0.004(2) 4_665 4_665
C90 N9 C90 C91 -139.4(3) 4_665 .
C90 N9 C90 C92 100.3(3) 4_665 .
C90 N9 C90 C93 -19.5(4) 4_665 .
