#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/06/7210656.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_7210656
loop_
_publ_author_name
'Boldog, Ishtvan'
'Domasevitch, Konstantin V.'
'Baburin, Igor A.'
'Ott, Holger'
'Gil-Hernández, Beatriz'
'Sanchiz, Joaquín'
'Janiak, Christoph'
_publ_section_title
;
 A rare alb-4,8-Cmce metal--coordination network based on tetrazolate and
 phosphonate functionalized 1,3,5,7-tetraphenyladamantane
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1235
_journal_paper_doi               10.1039/c2ce26819a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
;
(Mn 2+)5, (Cl -)2, (C38 H28 N16 4-)2, (H2 O)7, (C3 H7 N O)11
;
_chemical_formula_sum            'C109 H147 Cl2 Mn5 N43 O18'
_chemical_formula_weight         2693.21
_chemical_name_systematic
;
catena-(bis(μ₉-(5,5',5'',5'''-((Adamantane-1,3,5,7-tetrayl)-
tetra-(phen-4-yl))-tetrakistetrazolato))-
bis-(μ₂-chloro)-tetraaqua-tetrakisdimethylformamido-
penta-manganese(ii) dimethylformamide and water solvate )
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.941(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4047(13)
_cell_length_b                   26.943(2)
_cell_length_c                   17.9892(15)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.0
_cell_measurement_theta_min      4.66
_cell_volume                     8069.7(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
Bruker APEX II QUAZAR system equipped with a multilayer monochromator
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ImuS MoK\a'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18521
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9539
_exptl_absorpt_correction_T_min  0.8624
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2810
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         18521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1664P)²+20.3892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2659
_refine_ls_wR_factor_ref         0.2919
_reflns_number_gt                14213
_reflns_number_total             18521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26819a.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8069.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210656
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2527(3) 0.76386(16) 0.0726(3) 0.0133(8) Uani 1 1 d . . .
C2 C 0.3410(3) 0.74837(19) 0.1061(3) 0.0165(9) Uani 1 1 d . . .
H2A H 0.3626 0.7620 0.1593 0.020 Uiso 1 1 calc R . .
H2B H 0.3729 0.7624 0.0736 0.020 Uiso 1 1 calc R . .
C3 C 0.3495(3) 0.69138(19) 0.1088(3) 0.0163(10) Uani 1 1 d . . .
C4 C 0.2984(3) 0.6695(2) 0.1586(3) 0.0177(10) Uani 1 1 d . . .
H4A H 0.3034 0.6329 0.1598 0.021 Uiso 1 1 calc R . .
H4B H 0.3192 0.6818 0.2125 0.021 Uiso 1 1 calc R . .
C5 C 0.2092(3) 0.6838(2) 0.1258(3) 0.0182(10) Uani 1 1 d . . .
C6 C 0.1787(3) 0.66476(18) 0.0417(3) 0.0181(10) Uani 1 1 d . . .
H6A H 0.1218 0.6744 0.0194 0.022 Uiso 1 1 calc R . .
H6B H 0.1817 0.6281 0.0417 0.022 Uiso 1 1 calc R . .
C7 C 0.2283(3) 0.68580(19) -0.0094(3) 0.0152(10) Uani 1 1 d . . .
C8 C 0.2214(3) 0.74245(18) -0.0100(3) 0.0138(9) Uani 1 1 d . . .
H8A H 0.1645 0.7521 -0.0328 0.017 Uiso 1 1 calc R . .
H8B H 0.2526 0.7566 -0.0429 0.017 Uiso 1 1 calc R . .
C9 C 0.3170(3) 0.6712(2) 0.0261(3) 0.0171(10) Uani 1 1 d . . .
H9A H 0.3219 0.6346 0.0269 0.020 Uiso 1 1 calc R . .
H9B H 0.3492 0.6846 -0.0065 0.020 Uiso 1 1 calc R . .
C10 C 0.2038(3) 0.7411(2) 0.1234(3) 0.0181(10) Uani 1 1 d . . .
H11A H 0.1469 0.7512 0.1025 0.022 Uiso 1 1 calc R . .
H11B H 0.2242 0.7543 0.1769 0.022 Uiso 1 1 calc R . .
C11 C 0.2428(3) 0.82025(18) 0.0697(3) 0.0151(9) Uani 1 1 d . . .
C12 C 0.1668(3) 0.84077(19) 0.0371(3) 0.0166(10) Uani 1 1 d . . .
H12 H 0.1219 0.8193 0.0192 0.020 Uiso 1 1 calc R . .
C13 C 0.1554(3) 0.89124(19) 0.0302(3) 0.0173(10) Uani 1 1 d . . .
H13 H 0.1030 0.9040 0.0069 0.021 Uiso 1 1 calc R . .
C14 C 0.2201(3) 0.92409(18) 0.0574(3) 0.0174(9) Uani 1 1 d . . .
C15 C 0.2955(3) 0.9037(2) 0.0902(4) 0.0255(12) Uani 1 1 d . . .
H15 H 0.3404 0.9252 0.1085 0.031 Uiso 1 1 calc R . .
C16 C 0.3071(3) 0.8527(2) 0.0970(4) 0.0239(12) Uani 1 1 d . . .
H16 H 0.3594 0.8399 0.1204 0.029 Uiso 1 1 calc R . .
C17 C 0.2116(3) 0.97836(18) 0.0482(3) 0.0173(10) Uani 1 1 d . . .
C18 C 0.4368(3) 0.6784(2) 0.1487(3) 0.0217(11) Uani 1 1 d . . .
C19 C 0.4842(4) 0.6519(3) 0.1143(4) 0.0390(17) Uani 1 1 d . . .
H19 H 0.4619 0.6399 0.0628 0.047 Uiso 1 1 calc R . .
C20 C 0.5653(4) 0.6421(4) 0.1536(5) 0.050(2) Uani 1 1 d . . .
H20 H 0.5970 0.6236 0.1286 0.060 Uiso 1 1 calc R . .
C21 C 0.5990(4) 0.6594(3) 0.2282(4) 0.0395(17) Uani 1 1 d . . .
C22 C 0.5516(3) 0.6860(2) 0.2654(4) 0.0286(13) Uani 1 1 d . . .
H22 H 0.5737 0.6973 0.3173 0.034 Uiso 1 1 calc R . .
C23 C 0.4720(3) 0.6955(2) 0.2252(4) 0.0268(12) Uani 1 1 d . . .
H23 H 0.4402 0.7141 0.2501 0.032 Uiso 1 1 calc R . .
C24 C 0.6852(4) 0.6542(3) 0.2700(4) 0.0378(15) Uani 1 1 d . . .
C25 C 0.1631(3) 0.6618(2) 0.1772(3) 0.0200(11) Uani 1 1 d . . .
C26 C 0.1300(5) 0.6908(3) 0.2229(5) 0.050(2) Uani 1 1 d . . .
H26 H 0.1325 0.7259 0.2192 0.060 Uiso 1 1 calc R . .
C27 C 0.0927(6) 0.6700(3) 0.2745(5) 0.054(2) Uani 1 1 d . . .
H27 H 0.0732 0.6910 0.3074 0.065 Uiso 1 1 calc R . .
C28 C 0.0841(3) 0.6196(2) 0.2781(3) 0.0241(11) Uani 1 1 d . . .
C29 C 0.1181(4) 0.5902(3) 0.2334(4) 0.0366(15) Uani 1 1 d . . .
H29 H 0.1146 0.5551 0.2368 0.044 Uiso 1 1 calc R . .
C30 C 0.1573(4) 0.6106(2) 0.1836(4) 0.0334(14) Uani 1 1 d . . .
H30 H 0.1803 0.5894 0.1536 0.040 Uiso 1 1 calc R . .
C31 C 0.0416(3) 0.6006(2) 0.3319(3) 0.0213(11) Uani 1 1 d . . .
C32 C 0.1931(3) 0.6645(2) -0.0916(3) 0.0201(11) Uani 1 1 d . . .
C33 C 0.1579(4) 0.6947(2) -0.1549(4) 0.0309(13) Uani 1 1 d . . .
H33 H 0.1604 0.7297 -0.1481 0.037 Uiso 1 1 calc R . .
C34 C 0.1191(4) 0.6754(2) -0.2279(4) 0.0318(14) Uani 1 1 d . . .
H34 H 0.0956 0.6970 -0.2701 0.038 Uiso 1 1 calc R . .
C35 C 0.1149(3) 0.6238(2) -0.2387(3) 0.0204(10) Uani 1 1 d . . .
C36 C 0.1542(4) 0.5936(2) -0.1766(4) 0.0328(14) Uani 1 1 d . . .
H36 H 0.1542 0.5587 -0.1840 0.039 Uiso 1 1 calc R . .
C37 C 0.1930(4) 0.6130(2) -0.1046(3) 0.0282(13) Uani 1 1 d . . .
H37 H 0.2199 0.5914 -0.0634 0.034 Uiso 1 1 calc R . .
C38 C 0.0673(3) 0.6056(2) -0.3148(3) 0.0231(11) Uani 1 1 d . . .
C40 C 0.3544(14) 1.2252(10) 0.0253(14) 0.075(6) Uiso 0.50 1 d P . .
C41 C 0.324(2) 1.3083(14) -0.026(2) 0.122(11) Uiso 0.50 1 d P . .
C43 C 0.4554(4) 1.0447(3) 0.1376(4) 0.0363(15) Uani 1 1 d . . .
H43 H 0.4260 1.0215 0.1003 0.044 Uiso 1 1 calc R . .
C44 C 0.5440(6) 0.9761(4) 0.1965(7) 0.067(3) Uani 1 1 d . . .
H44A H 0.5407 0.9622 0.2458 0.101 Uiso 1 1 calc R . .
H44B H 0.5995 0.9742 0.1944 0.101 Uiso 1 1 calc R . .
H44C H 0.5090 0.9572 0.1532 0.101 Uiso 1 1 calc R . .
C45 C 0.5724(7) 1.0623(4) 0.2446(6) 0.082(4) Uani 1 1 d . . .
H45A H 0.5511 1.0961 0.2351 0.123 Uiso 1 1 calc R . .
H45B H 0.6257 1.0610 0.2366 0.123 Uiso 1 1 calc R . .
H45C H 0.5766 1.0527 0.2982 0.123 Uiso 1 1 calc R . .
C49 C 0.6544(11) 0.3051(7) 0.1885(11) 0.118(5) Uiso 1 1 d . . .
C50 C 0.5171(14) 0.3121(9) 0.1050(14) 0.157(8) Uiso 1 1 d . . .
C51 C 0.6144(15) 0.3833(9) 0.1764(16) 0.165(8) Uiso 1 1 d . . .
C52 C 0.1829(16) 0.4622(11) 0.3390(17) 0.175(9) Uiso 1 1 d . . .
C53 C 0.1901(15) 0.4617(10) 0.1895(16) 0.167(9) Uiso 1 1 d . . .
C54 C 0.0709(15) 0.4531(9) 0.2344(15) 0.162(8) Uiso 1 1 d . . .
C55 C 0.7601(12) 0.5236(8) 0.2580(12) 0.130(6) Uiso 1 1 d . . .
C56 C 0.8661(11) 0.5470(7) 0.2191(12) 0.131(6) Uiso 1 1 d . . .
C57 C 0.7324(16) 0.5264(10) 0.1127(15) 0.160(8) Uiso 1 1 d . . .
C63 C 0.6306(19) 0.8068(13) 0.2143(19) 0.105(9) Uiso 0.50 1 d P . .
C64 C 0.698(3) 0.847(2) 0.207(3) 0.182(19) Uiso 0.50 1 d P . .
C65 C 0.6615(14) 0.8847(9) 0.1862(15) 0.076(6) Uiso 0.50 1 d P . .
C66 C 0.690(3) 0.8106(17) 0.274(3) 0.142(14) Uiso 0.50 1 d P . .
C72 C -0.0863(15) 0.7749(10) 0.2679(16) 0.033(5) Uiso 0.25 1 d P . .
C73 C -0.100(2) 0.7521(16) 0.198(2) 0.065(10) Uiso 0.25 1 d P . .
C74 C -0.090(4) 0.715(3) 0.139(4) 0.12(2) Uiso 0.25 1 d P . .
C75 C -0.092(4) 0.663(3) 0.122(4) 0.12(2) Uiso 0.25 1 d P . .
N1 N 0.1436(2) 1.00579(15) 0.0322(3) 0.0155(8) Uani 1 1 d . . .
N2 N 0.1696(2) 1.05235(16) 0.0327(2) 0.0168(9) Uani 1 1 d . . .
N3 N 0.2481(2) 1.05292(16) 0.0488(3) 0.0199(9) Uani 1 1 d . . .
N4 N 0.2765(3) 1.00720(17) 0.0596(3) 0.0223(10) Uani 1 1 d . . .
N5 N 0.7156(3) 0.6468(2) 0.3451(3) 0.0304(12) Uani 1 1 d . . .
N6 N 0.7962(3) 0.6471(3) 0.3588(4) 0.0390(14) Uani 1 1 d . . .
N7 N 0.8112(4) 0.6531(4) 0.2908(4) 0.064(2) Uani 1 1 d . . .
N8 N 0.7429(4) 0.6586(3) 0.2360(4) 0.058(2) Uani 1 1 d . . .
N9 N -0.0049(3) 0.62928(19) 0.3604(3) 0.0246(10) Uani 1 1 d . . .
N10 N -0.0325(3) 0.59935(19) 0.4056(3) 0.0222(10) Uani 1 1 d . . .
N11 N -0.0035(3) 0.55503(17) 0.4048(3) 0.0195(9) Uani 1 1 d . . .
N12 N 0.0447(3) 0.55344(18) 0.3585(3) 0.0221(10) Uani 1 1 d . . .
N13 N 0.0701(3) 0.55929(18) -0.3418(3) 0.0196(9) Uani 1 1 d . . .
N14 N 0.0136(3) 0.55980(18) -0.4111(3) 0.0204(9) Uani 1 1 d . . .
N15 N -0.0204(3) 0.6043(2) -0.4235(3) 0.0242(10) Uani 1 1 d . . .
N16 N 0.0119(3) 0.6337(2) -0.3638(3) 0.0262(11) Uani 1 1 d . . .
N40 N 0.3683(17) 1.2652(11) -0.0179(17) 0.118(8) Uiso 0.50 1 d P . .
N43 N 0.5182(4) 1.0280(3) 0.1906(4) 0.0520(18) Uani 1 1 d . . .
N49 N 0.5953(9) 0.3298(6) 0.1575(9) 0.120(4) Uiso 1 1 d . . .
N52 N 0.1520(8) 0.4537(5) 0.2592(8) 0.107(4) Uiso 1 1 d . . .
N53 N 0.7801(8) 0.5343(5) 0.1944(9) 0.112(4) Uiso 1 1 d . . .
Cl1 Cl -0.20507(15) 0.65650(12) -0.4570(2) 0.0871(9) Uani 1 1 d . . .
Mn1 Mn 0.32642(5) 1.12117(3) 0.05270(6) 0.0270(2) Uani 1 1 d . . .
Mn2 Mn -0.11245(5) 0.62949(3) -0.52904(6) 0.0232(2) Uani 1 1 d . . .
Mn3 Mn 0.0000 0.5000 0.5000 0.0125(2) Uani 1 2 d S . .
O1 O 0.3836(3) 1.1907(2) 0.0409(4) 0.0501(14) Uani 1 1 d . . .
O2A O -0.058(2) 0.7018(13) -0.504(3) 0.083(13) Uani 0.468(17) 1 d P . .
O3 O 0.4306(2) 1.08777(17) 0.1314(3) 0.0356(10) Uani 1 1 d . . .
O5 O 0.6468(10) 0.2600(7) 0.1708(11) 0.191(6) Uiso 1 1 d . . .
O6 O 0.3695(3) 1.0902(2) -0.0416(3) 0.0544(15) Uani 1 1 d . . .
O7 O 0.2783(16) 0.4744(10) 0.3577(16) 0.140(8) Uiso 0.50 1 d P . .
O8 O 0.6620(16) 0.5146(9) 0.1111(15) 0.247(10) Uiso 1 1 d . . .
O11 O 0.2722(6) 0.5320(4) 0.0734(7) 0.107(3) Uiso 1 1 d . . .
O12 O 0.0000 0.5000 0.0000 0.127(10) Uiso 0.50 2 d SP . .
C20A C -0.0612(12) 0.7295(9) -0.5822(13) 0.070(6) Uiso 0.532(17) 1 d P . 1
C22A C -0.064(3) 0.7987(16) -0.5052(19) 0.159(15) Uiso 0.532(17) 1 d PD . 1
N20A N -0.0521(11) 0.7789(7) -0.5720(11) 0.076(6) Uiso 0.532(17) 1 d PD . 1
O2B O -0.067(2) 0.7027(10) -0.531(2) 0.088(12) Uani 0.532(17) 1 d P . 1
C21A C -0.0522 0.8124 -0.6312 0.217(19) Uiso 0.70(2) 1 d P . 1
C46A C 0.3355(14) 0.5685(9) 0.4142(14) 0.038(6) Uiso 0.303(15) 1 d P A 2
C46B C 0.4584(19) 0.5945(15) 0.501(2) 0.056(8) Uiso 0.303(15) 1 d P A 2
O4A O 0.443(5) 0.619(3) 0.480(5) 0.21(3) Uiso 0.303(15) 1 d P A 2
C46 C 0.4061(7) 0.5611(5) 0.4659(7) 0.049(3) Uiso 0.697(15) 1 d P A 3
C47 C 0.4239(13) 0.6470(9) 0.4400(13) 0.092(6) Uiso 0.697(15) 1 d P A 3
C48 C 0.2964(10) 0.6178(7) 0.3906(10) 0.075(5) Uiso 0.697(15) 1 d P A 3
N46 N 0.3742(7) 0.6061(4) 0.4305(7) 0.058(3) Uiso 0.697(15) 1 d P A 3
O4 O 0.4746(9) 0.5590(6) 0.5083(9) 0.102(5) Uiso 0.697(15) 1 d P A 3
C42 C 0.4058 1.2480 -0.0812 0.14(3) Uiso 0.25 1 d P . .
C76 C -0.060(2) 0.7529(15) 0.341(2) 0.060(9) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C11 C1 C2 111.9(4) . .
C11 C1 C8 109.6(4) . .
C2 C1 C8 108.1(4) . .
C11 C1 C10 109.8(4) . .
C2 C1 C10 108.7(4) . .
C8 C1 C10 108.8(4) . .
C1 C2 C3 111.0(4) . .
C1 C2 H2A 109.4 . .
C3 C2 H2A 109.4 . .
C1 C2 H2B 109.4 . .
C3 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C18 C3 C9 114.4(4) . .
C18 C3 C2 108.5(4) . .
C9 C3 C2 108.6(4) . .
C18 C3 C4 107.7(4) . .
C9 C3 C4 108.3(4) . .
C2 C3 C4 109.3(4) . .
C5 C4 C3 111.6(4) . .
C5 C4 H4A 109.3 . .
C3 C4 H4A 109.3 . .
C5 C4 H4B 109.3 . .
C3 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C25 C5 C6 112.3(4) . .
C25 C5 C4 108.9(4) . .
C6 C5 C4 108.2(4) . .
C25 C5 C10 111.7(4) . .
C6 C5 C10 107.7(4) . .
C4 C5 C10 107.8(4) . .
C5 C6 C7 111.9(4) . .
C5 C6 H6A 109.2 . .
C7 C6 H6A 109.2 . .
C5 C6 H6B 109.2 . .
C7 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
C8 C7 C32 110.9(4) . .
C8 C7 C9 109.0(4) . .
C32 C7 C9 111.9(4) . .
C8 C7 C6 108.3(4) . .
C32 C7 C6 107.6(4) . .
C9 C7 C6 109.0(4) . .
C7 C8 C1 111.2(4) . .
C7 C8 H8A 109.4 . .
C1 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C1 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C3 C9 C7 110.8(4) . .
C3 C9 H9A 109.5 . .
C7 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C1 C10 C5 111.9(4) . .
C1 C10 H11A 109.2 . .
C5 C10 H11A 109.2 . .
C1 C10 H11B 109.2 . .
C5 C10 H11B 109.2 . .
H11A C10 H11B 107.9 . .
C16 C11 C12 117.7(5) . .
C16 C11 C1 122.9(4) . .
C12 C11 C1 119.4(4) . .
C13 C12 C11 121.6(4) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C13 117.6(5) . .
C15 C14 C17 119.4(4) . .
C13 C14 C17 122.9(4) . .
C14 C15 C16 121.6(5) . .
C14 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C15 C16 C11 120.7(4) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
N4 C17 N1 111.3(4) . .
N4 C17 C14 120.5(4) . .
N1 C17 C14 128.2(4) . .
C19 C18 C23 117.6(5) . .
C19 C18 C3 124.0(5) . .
C23 C18 C3 118.4(5) . .
C18 C19 C20 121.3(6) . .
C18 C19 H19 119.4 . .
C20 C19 H19 119.4 . .
C21 C20 C19 120.4(7) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.7(6) . .
C20 C21 C24 123.1(6) . .
C22 C21 C24 117.1(7) . .
C23 C22 C21 118.9(6) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C18 122.1(6) . .
C22 C23 H23 118.9 . .
C18 C23 H23 118.9 . .
N5 C24 N8 110.8(6) . .
N5 C24 C21 125.7(6) . .
N8 C24 C21 123.4(6) . .
C26 C25 C30 117.4(5) . .
C26 C25 C5 122.2(5) . .
C30 C25 C5 120.3(5) . .
C25 C26 C27 121.8(7) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C28 C27 C26 120.6(7) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 117.9(6) . .
C27 C28 C31 117.4(6) . .
C29 C28 C31 124.6(6) . .
C28 C29 C30 121.7(6) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C29 C30 C25 120.5(6) . .
C29 C30 H30 119.8 . .
C25 C30 H30 119.8 . .
N9 C31 N12 112.1(5) . .
N9 C31 C28 122.2(5) . .
N12 C31 C28 125.7(5) . .
C33 C32 C37 117.6(5) . .
C33 C32 C7 121.8(5) . .
C37 C32 C7 120.5(5) . .
C32 C33 C34 122.2(6) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C33 C34 C35 119.6(6) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 118.3(5) . .
C36 C35 C38 124.7(5) . .
C34 C35 C38 117.1(5) . .
C37 C36 C35 121.8(6) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C36 C37 C32 120.4(6) . .
C36 C37 H37 119.8 . .
C32 C37 H37 119.8 . .
N16 C38 N13 112.4(5) . .
N16 C38 C35 122.1(5) . .
N13 C38 C35 125.4(5) . .
O1 C40 N40 133(2) . .
O3 C43 N43 126.1(7) . .
O3 C43 H43 116.9 . .
N43 C43 H43 116.9 . .
N43 C44 H44A 109.5 . .
N43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N43 C45 H45A 109.5 . .
N43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N49 C49 O5 113.7(19) . .
N52 C52 O7 108(2) . .
O8 C57 N53 109(2) . .
C66 C63 C64 65(3) . .
C65 C64 C66 127(5) . .
C65 C64 C63 105(4) . .
C66 C64 C63 46(2) . .
C63 C66 C64 69(3) . .
C73 C72 C76 127(3) . .
C73 C72 C21A 172(2) . 1_556
C76 C72 C21A 55.4(19) . 1_556
C72 C73 C74 158(4) . .
C75 C74 C73 142(6) . .
N2 N1 C17 103.8(4) . .
N2 N1 Mn3 113.0(3) . 2
C17 N1 Mn3 143.2(3) . 2
N3 N2 N1 110.0(4) . .
N3 N2 Mn2 114.2(3) . 2_554
N1 N2 Mn2 135.1(3) . 2_554
N2 N3 N4 110.1(4) . .
N2 N3 Mn1 126.3(3) . .
N4 N3 Mn1 123.5(3) . .
N3 N4 C17 104.8(4) . .
C24 N5 N6 105.9(5) . .
C24 N5 Mn1 138.4(4) . 2_645
N6 N5 Mn1 114.5(4) . 2_645
N7 N6 N5 107.7(5) . .
N7 N6 Mn2 125.3(4) . 1_656
N5 N6 Mn2 126.5(4) . 1_656
N8 N7 N6 109.0(6) . .
N7 N8 C24 106.6(7) . .
C31 N9 N10 104.6(5) . .
N11 N10 N9 109.9(5) . .
N11 N10 Mn2 130.4(4) . 1_556
N9 N10 Mn2 119.7(4) . 1_556
N10 N11 N12 110.6(4) . .
N10 N11 Mn3 121.4(3) . .
N12 N11 Mn3 124.5(4) . .
N11 N12 C31 102.8(5) . .
N14 N13 C38 103.4(4) . .
N15 N14 N13 109.5(4) . .
N15 N14 Mn3 125.7(4) . 1_554
N13 N14 Mn3 123.6(4) . 1_554
N16 N15 N14 110.0(5) . .
N16 N15 Mn2 123.1(4) . .
N14 N15 Mn2 126.8(4) . .
N15 N16 C38 104.6(5) . .
C41 N40 C40 122(3) . .
C41 N40 C42 121(3) . .
C40 N40 C42 111(2) . .
C43 N43 C44 123.9(7) . .
C43 N43 C45 120.4(7) . .
C44 N43 C45 115.5(7) . .
C49 N49 C50 127.5(18) . .
C49 N49 C51 108.8(18) . .
C50 N49 C51 123.7(17) . .
C54 N52 C52 113.2(18) . .
C54 N52 C53 112.1(18) . .
C52 N52 C53 131.4(17) . .
C55 N53 C56 106.9(16) . .
C55 N53 C57 128.0(17) . .
C56 N53 C57 124.2(16) . .
Mn2 Cl1 Mn1 94.41(13) . 2_544
O3 Mn1 O1 95.9(2) . .
O3 Mn1 O6 86.4(2) . .
O1 Mn1 O6 89.0(2) . .
O3 Mn1 N5 90.17(19) . 2_655
O1 Mn1 N5 94.7(2) . 2_655
O6 Mn1 N5 175.2(2) . 2_655
O3 Mn1 N3 93.72(17) . .
O1 Mn1 N3 170.28(19) . .
O6 Mn1 N3 90.37(19) . .
N5 Mn1 N3 86.52(18) 2_655 .
O3 Mn1 Cl1 177.25(16) . 2_554
O1 Mn1 Cl1 85.60(17) . 2_554
O6 Mn1 Cl1 91.31(19) . 2_554
N5 Mn1 Cl1 91.99(17) 2_655 2_554
N3 Mn1 Cl1 84.72(13) . 2_554
O2B Mn2 O2A 12(2) . .
O2B Mn2 N15 96.9(11) . .
O2A Mn2 N15 86.3(13) . .
O2B Mn2 N10 92.0(10) . 1_554
O2A Mn2 N10 97.8(9) . 1_554
N15 Mn2 N10 86.20(16) . 1_554
O2B Mn2 N6 87.6(11) . 1_454
O2A Mn2 N6 98.6(13) . 1_454
N15 Mn2 N6 173.9(2) . 1_454
N10 Mn2 N6 89.4(2) 1_554 1_454
O2B Mn2 N2 176.1(11) . 2_544
O2A Mn2 N2 169.8(13) . 2_544
N15 Mn2 N2 86.89(17) . 2_544
N10 Mn2 N2 89.26(17) 1_554 2_544
N6 Mn2 N2 88.7(2) 1_454 2_544
O2B Mn2 Cl1 92.4(10) . .
O2A Mn2 Cl1 86.5(9) . .
N15 Mn2 Cl1 93.47(15) . .
N10 Mn2 Cl1 175.67(15) 1_554 .
N6 Mn2 Cl1 90.55(17) 1_454 .
N2 Mn2 Cl1 86.42(13) 2_544 .
N14 Mn3 N14 180.00(17) 1_556 3_565
N14 Mn3 N11 92.47(17) 1_556 .
N14 Mn3 N11 87.53(17) 3_565 .
N14 Mn3 N11 87.53(17) 1_556 3_566
N14 Mn3 N11 92.47(17) 3_565 3_566
N11 Mn3 N11 180.00(18) . 3_566
N14 Mn3 N1 90.66(15) 1_556 2_545
N14 Mn3 N1 89.34(15) 3_565 2_545
N11 Mn3 N1 88.73(15) . 2_545
N11 Mn3 N1 91.27(15) 3_566 2_545
N14 Mn3 N1 89.34(15) 1_556 4_576
N14 Mn3 N1 90.66(15) 3_565 4_576
N11 Mn3 N1 91.27(15) . 4_576
N11 Mn3 N1 88.73(15) 3_566 4_576
N1 Mn3 N1 180.0 2_545 4_576
C40 O1 Mn1 126.0(14) . .
C20A O2A Mn2 110(2) . .
C43 O3 Mn1 131.4(4) . .
O2B C20A N20A 122(3) . .
O2B C20A C76 166(3) . 1_554
N20A C20A C76 71(2) . 1_554
O2B C20A O2A 11(3) . .
N20A C20A O2A 112(2) . .
C76 C20A O2A 176(3) 1_554 .
C20A N20A C22A 117(3) . .
C20A N20A C21A 124.1(17) . .
C22A N20A C21A 117(2) . .
C20A N20A C76 59.2(18) . 1_554
C22A N20A C76 167(3) . 1_554
C21A N20A C76 65.0(16) . 1_554
C20A O2B Mn2 134(3) . .
N20A C21A C76 65.9(16) . 1_554
N20A C21A C72 107.4(11) . 1_554
C76 C21A C72 43.2(16) 1_554 1_554
O4 C46 N46 120.7(13) . .
C48 N46 C47 111.7(15) . .
C48 N46 C46 129.3(13) . .
C47 N46 C46 118.8(14) . .
C72 C76 C20A 161(3) . 1_556
C72 C76 C21A 81(2) . 1_556
C20A C76 C21A 98(2) 1_556 1_556
C72 C76 N20A 128(3) . 1_556
C20A C76 N20A 49.4(16) 1_556 1_556
C21A C76 N20A 49.1(13) 1_556 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C11 1.528(6) .
C1 C2 1.537(6) .
C1 C8 1.538(7) .
C1 C10 1.546(7) .
C2 C3 1.542(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C18 1.520(7) .
C3 C9 1.530(7) .
C3 C4 1.551(7) .
C4 C5 1.540(7) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C25 1.509(7) .
C5 C6 1.538(7) .
C5 C10 1.548(8) .
C6 C7 1.541(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.531(7) .
C7 C32 1.537(7) .
C7 C9 1.540(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H11A 0.9900 .
C10 H11B 0.9900 .
C11 C16 1.392(7) .
C11 C12 1.396(6) .
C12 C13 1.375(7) .
C12 H12 0.9500 .
C13 C14 1.404(7) .
C13 H13 0.9500 .
C14 C15 1.386(7) .
C14 C17 1.474(7) .
C15 C16 1.389(8) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N4 1.337(6) .
C17 N1 1.353(6) .
C18 C19 1.368(9) .
C18 C23 1.412(8) .
C19 C20 1.407(9) .
C19 H19 0.9500 .
C20 C21 1.379(12) .
C20 H20 0.9500 .
C21 C22 1.401(10) .
C21 C24 1.476(9) .
C22 C23 1.387(8) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 N5 1.313(9) .
C24 N8 1.324(9) .
C25 C26 1.376(9) .
C25 C30 1.391(9) .
C26 C27 1.395(10) .
C26 H26 0.9500 .
C27 C28 1.372(9) .
C27 H27 0.9500 .
C28 C29 1.378(9) .
C28 C31 1.470(8) .
C29 C30 1.388(9) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 N9 1.326(8) .
C31 N12 1.353(7) .
C32 C33 1.387(8) .
C32 C37 1.408(8) .
C33 C34 1.390(9) .
C33 H33 0.9500 .
C34 C35 1.403(8) .
C34 H34 0.9500 .
C35 C36 1.390(9) .
C35 C38 1.461(7) .
C36 C37 1.377(8) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 N16 1.336(8) .
C38 N13 1.345(8) .
C40 O1 1.06(3) .
C40 N40 1.39(4) .
C41 N40 1.38(4) .
C43 O3 1.232(8) .
C43 N43 1.304(9) .
C43 H43 0.9500 .
C44 N43 1.461(11) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N43 1.468(12) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C49 N49 1.22(2) .
C49 O5 1.25(2) .
C50 N49 1.49(3) .
C51 N49 1.50(3) .
C52 N52 1.40(3) .
C52 O7 1.63(3) .
C53 N52 1.60(3) .
C54 N52 1.35(2) .
C55 N53 1.32(2) .
C56 N53 1.47(2) .
C57 O8 1.26(3) .
C57 N53 1.48(3) .
C63 C66 1.26(5) .
C63 C64 1.63(6) .
C64 C65 1.20(5) .
C64 C66 1.58(7) .
C72 C73 1.35(5) .
C72 C76 1.39(5) .
C72 C21A 2.01(3) 1_556
C73 C74 1.51(8) .
C74 C75 1.44(9) .
N1 N2 1.333(6) .
N1 Mn3 2.401(4) 2
N2 N3 1.310(6) .
N2 Mn2 2.297(4) 2_554
N3 N4 1.321(6) .
N3 Mn1 2.278(4) .
N5 N6 1.351(7) .
N5 Mn1 2.276(6) 2_645
N6 N7 1.333(9) .
N6 Mn2 2.226(6) 1_656
N7 N8 1.314(9) .
N9 N10 1.330(7) .
N10 N11 1.298(7) .
N10 Mn2 2.221(5) 1_556
N11 N12 1.344(6) .
N11 Mn3 2.253(4) .
N13 N14 1.345(6) .
N14 N15 1.327(7) .
N14 Mn3 2.233(5) 1_554
N15 N16 1.321(7) .
N15 Mn2 2.204(5) .
N40 C42 1.54(3) .
Cl1 Mn2 2.454(3) .
Cl1 Mn1 2.492(3) 2_544
Mn1 O3 2.146(5) .
Mn1 O1 2.160(5) .
Mn1 O6 2.209(6) .
Mn1 N5 2.276(6) 2_655
Mn1 Cl1 2.492(3) 2_554
Mn2 O2B 2.13(3) .
Mn2 O2A 2.15(3) .
Mn2 N10 2.221(5) 1_554
Mn2 N6 2.226(6) 1_454
Mn2 N2 2.297(4) 2_544
Mn3 N14 2.233(5) 1_556
Mn3 N14 2.233(5) 3_565
Mn3 N11 2.253(4) 3_566
Mn3 N1 2.401(4) 2_545
Mn3 N1 2.401(4) 4_576
O2A C20A 1.58(5) .
C20A O2B 1.19(4) .
C20A N20A 1.35(3) .
C20A C76 1.52(5) 1_554
C22A N20A 1.385(19) .
N20A C21A 1.395(19) .
N20A C76 1.68(4) 1_554
C21A C76 1.67(4) 1_554
C21A C72 2.01(3) 1_554
C46B O4A 0.77(9) .
C46 O4 1.216(18) .
C46 N46 1.406(17) .
C47 N46 1.38(2) .
C48 N46 1.37(2) .
C76 C20A 1.52(5) 1_556
C76 C21A 1.67(4) 1_556
C76 N20A 1.68(4) 1_556
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
C11 C1 C2 C3 179.8(4) . .
C8 C1 C2 C3 -59.5(5) . .
C10 C1 C2 C3 58.4(5) . .
C1 C2 C3 C18 -175.3(4) . .
C1 C2 C3 C9 59.9(5) . .
C1 C2 C3 C4 -58.1(5) . .
C18 C3 C4 C5 176.1(4) . .
C9 C3 C4 C5 -59.8(5) . .
C2 C3 C4 C5 58.4(5) . .
C3 C4 C5 C25 -179.4(4) . .
C3 C4 C5 C6 58.2(6) . .
C3 C4 C5 C10 -58.0(5) . .
C25 C5 C6 C7 -177.8(4) . .
C4 C5 C6 C7 -57.5(5) . .
C10 C5 C6 C7 58.8(5) . .
C5 C6 C7 C8 -60.1(5) . .
C5 C6 C7 C32 179.9(4) . .
C5 C6 C7 C9 58.3(5) . .
C32 C7 C8 C1 177.2(4) . .
C9 C7 C8 C1 -59.1(5) . .
C6 C7 C8 C1 59.4(5) . .
C11 C1 C8 C7 -178.6(4) . .
C2 C1 C8 C7 59.2(5) . .
C10 C1 C8 C7 -58.6(5) . .
C18 C3 C9 C7 179.7(4) . .
C2 C3 C9 C7 -59.0(5) . .
C4 C3 C9 C7 59.6(5) . .
C8 C7 C9 C3 58.9(5) . .
C32 C7 C9 C3 -178.1(4) . .
C6 C7 C9 C3 -59.2(5) . .
C11 C1 C10 C5 177.9(4) . .
C2 C1 C10 C5 -59.4(5) . .
C8 C1 C10 C5 58.0(5) . .
C25 C5 C10 C1 178.5(4) . .
C6 C5 C10 C1 -57.7(5) . .
C4 C5 C10 C1 58.9(5) . .
C2 C1 C11 C16 -1.9(8) . .
C8 C1 C11 C16 -121.7(6) . .
C10 C1 C11 C16 118.9(6) . .
C2 C1 C11 C12 176.7(5) . .
C8 C1 C11 C12 56.9(6) . .
C10 C1 C11 C12 -62.5(6) . .
C16 C11 C12 C13 1.4(8) . .
C1 C11 C12 C13 -177.3(5) . .
C11 C12 C13 C14 -1.2(8) . .
C12 C13 C14 C15 0.8(8) . .
C12 C13 C14 C17 177.1(5) . .
C13 C14 C15 C16 -0.6(9) . .
C17 C14 C15 C16 -177.1(6) . .
C14 C15 C16 C11 0.9(10) . .
C12 C11 C16 C15 -1.2(9) . .
C1 C11 C16 C15 177.4(6) . .
C15 C14 C17 N4 10.6(9) . .
C13 C14 C17 N4 -165.7(5) . .
C15 C14 C17 N1 -165.9(6) . .
C13 C14 C17 N1 17.8(9) . .
C9 C3 C18 C19 1.4(8) . .
C2 C3 C18 C19 -120.0(7) . .
C4 C3 C18 C19 121.8(7) . .
C9 C3 C18 C23 -180.0(5) . .
C2 C3 C18 C23 58.6(6) . .
C4 C3 C18 C23 -59.6(6) . .
C23 C18 C19 C20 -0.3(11) . .
C3 C18 C19 C20 178.4(7) . .
C18 C19 C20 C21 -0.2(13) . .
C19 C20 C21 C22 1.2(12) . .
C19 C20 C21 C24 -174.5(8) . .
C20 C21 C22 C23 -1.6(11) . .
C24 C21 C22 C23 174.2(6) . .
C21 C22 C23 C18 1.2(10) . .
C19 C18 C23 C22 -0.3(9) . .
C3 C18 C23 C22 -179.0(5) . .
C20 C21 C24 N5 -145.5(9) . .
C22 C21 C24 N5 38.8(11) . .
C20 C21 C24 N8 37.5(13) . .
C22 C21 C24 N8 -138.3(8) . .
C6 C5 C25 C26 -128.7(7) . .
C4 C5 C25 C26 111.4(7) . .
C10 C5 C25 C26 -7.6(8) . .
C6 C5 C25 C30 55.4(7) . .
C4 C5 C25 C30 -64.4(7) . .
C10 C5 C25 C30 176.6(5) . .
C30 C25 C26 C27 0.8(12) . .
C5 C25 C26 C27 -175.1(8) . .
C25 C26 C27 C28 -3.6(15) . .
C26 C27 C28 C29 4.4(13) . .
C26 C27 C28 C31 -177.9(8) . .
C27 C28 C29 C30 -2.5(11) . .
C31 C28 C29 C30 179.9(6) . .
C28 C29 C30 C25 -0.2(11) . .
C26 C25 C30 C29 1.1(10) . .
C5 C25 C30 C29 177.1(6) . .
C27 C28 C31 N9 17.7(9) . .
C29 C28 C31 N9 -164.7(6) . .
C27 C28 C31 N12 -162.0(7) . .
C29 C28 C31 N12 15.6(9) . .
C8 C7 C32 C33 -2.2(7) . .
C9 C7 C32 C33 -124.2(6) . .
C6 C7 C32 C33 116.1(6) . .
C8 C7 C32 C37 -179.9(5) . .
C9 C7 C32 C37 58.2(7) . .
C6 C7 C32 C37 -61.6(6) . .
C37 C32 C33 C34 4.0(10) . .
C7 C32 C33 C34 -173.7(6) . .
C32 C33 C34 C35 0.1(10) . .
C33 C34 C35 C36 -3.8(10) . .
C33 C34 C35 C38 174.7(6) . .
C34 C35 C36 C37 3.4(10) . .
C38 C35 C36 C37 -175.0(6) . .
C35 C36 C37 C32 0.8(11) . .
C33 C32 C37 C36 -4.5(9) . .
C7 C32 C37 C36 173.3(6) . .
C36 C35 C38 N16 159.2(6) . .
C34 C35 C38 N16 -19.2(8) . .
C36 C35 C38 N13 -16.9(9) . .
C34 C35 C38 N13 164.6(6) . .
C66 C63 C64 C65 -127(5) . .
C65 C64 C66 C63 74(6) . .
C76 C72 C73 C74 -35(13) . .
C21A C72 C73 C74 72(26) 1_556 .
C72 C73 C74 C75 62(16) . .
N4 C17 N1 N2 1.3(6) . .
C14 C17 N1 N2 178.1(5) . .
N4 C17 N1 Mn3 177.9(4) . 2
C14 C17 N1 Mn3 -5.3(10) . 2
C17 N1 N2 N3 -0.8(6) . .
Mn3 N1 N2 N3 -178.6(3) 2 .
C17 N1 N2 Mn2 -170.4(4) . 2_554
Mn3 N1 N2 Mn2 11.9(6) 2 2_554
N1 N2 N3 N4 0.0(6) . .
Mn2 N2 N3 N4 171.9(3) 2_554 .
N1 N2 N3 Mn1 177.1(3) . .
Mn2 N2 N3 Mn1 -10.9(5) 2_554 .
N2 N3 N4 C17 0.8(6) . .
Mn1 N3 N4 C17 -176.4(4) . .
N1 C17 N4 N3 -1.3(6) . .
C14 C17 N4 N3 -178.4(5) . .
N8 C24 N5 N6 0.6(9) . .
C21 C24 N5 N6 -176.8(7) . .
N8 C24 N5 Mn1 -165.3(6) . 2_645
C21 C24 N5 Mn1 17.3(13) . 2_645
C24 N5 N6 N7 -2.0(9) . .
Mn1 N5 N6 N7 167.8(6) 2_645 .
C24 N5 N6 Mn2 -173.5(5) . 1_656
Mn1 N5 N6 Mn2 -3.8(7) 2_645 1_656
N5 N6 N7 N8 2.6(10) . .
Mn2 N6 N7 N8 174.3(6) 1_656 .
N6 N7 N8 C24 -2.3(11) . .
N5 C24 N8 N7 1.0(11) . .
C21 C24 N8 N7 178.5(8) . .
N12 C31 N9 N10 -0.6(6) . .
C28 C31 N9 N10 179.7(5) . .
C31 N9 N10 N11 0.5(6) . .
C31 N9 N10 Mn2 178.5(4) . 1_556
N9 N10 N11 N12 -0.2(6) . .
Mn2 N10 N11 N12 -177.9(4) 1_556 .
N9 N10 N11 Mn3 159.5(3) . .
Mn2 N10 N11 Mn3 -18.2(6) 1_556 .
N10 N11 N12 C31 -0.1(6) . .
Mn3 N11 N12 C31 -159.1(4) . .
N9 C31 N12 N11 0.4(6) . .
C28 C31 N12 N11 -179.8(5) . .
N16 C38 N13 N14 0.4(6) . .
C35 C38 N13 N14 176.9(5) . .
C38 N13 N14 N15 -0.2(6) . .
C38 N13 N14 Mn3 167.8(4) . 1_554
N13 N14 N15 N16 -0.1(6) . .
Mn3 N14 N15 N16 -167.8(4) 1_554 .
N13 N14 N15 Mn2 176.5(4) . .
Mn3 N14 N15 Mn2 8.9(6) 1_554 .
N14 N15 N16 C38 0.4(6) . .
Mn2 N15 N16 C38 -176.5(4) . .
N13 C38 N16 N15 -0.5(7) . .
C35 C38 N16 N15 -177.1(5) . .
O1 C40 N40 C41 -176(3) . .
O1 C40 N40 C42 30(4) . .
O3 C43 N43 C44 178.4(9) . .
O3 C43 N43 C45 -7.3(14) . .
O5 C49 N49 C50 2(3) . .
O5 C49 N49 C51 -174(2) . .
O7 C52 N52 C54 -167.4(19) . .
O7 C52 N52 C53 -10(3) . .
O8 C57 N53 C55 10(3) . .
O8 C57 N53 C56 178(2) . .
N2 N3 Mn1 O3 154.9(4) . .
N4 N3 Mn1 O3 -28.3(4) . .
N2 N3 Mn1 O1 -32.4(15) . .
N4 N3 Mn1 O1 144.3(12) . .
N2 N3 Mn1 O6 -118.6(4) . .
N4 N3 Mn1 O6 58.1(4) . .
N2 N3 Mn1 N5 65.0(4) . 2_655
N4 N3 Mn1 N5 -118.3(4) . 2_655
N2 N3 Mn1 Cl1 -27.4(4) . 2_554
N4 N3 Mn1 Cl1 149.4(4) . 2_554
N16 N15 Mn2 O2B 35.4(11) . .
N14 N15 Mn2 O2B -140.9(11) . .
N16 N15 Mn2 O2A 28.8(10) . .
N14 N15 Mn2 O2A -147.5(10) . .
N16 N15 Mn2 N10 126.9(5) . 1_554
N14 N15 Mn2 N10 -49.4(5) . 1_554
N16 N15 Mn2 N6 171.7(17) . 1_454
N14 N15 Mn2 N6 -5(2) . 1_454
N16 N15 Mn2 N2 -143.7(5) . 2_544
N14 N15 Mn2 N2 40.1(5) . 2_544
N16 N15 Mn2 Cl1 -57.4(5) . .
N14 N15 Mn2 Cl1 126.3(5) . .
Mn1 Cl1 Mn2 O2B 125.8(11) 2_544 .
Mn1 Cl1 Mn2 O2A 136.8(13) 2_544 .
Mn1 Cl1 Mn2 N15 -137.14(16) 2_544 .
Mn1 Cl1 Mn2 N10 -52(2) 2_544 1_554
Mn1 Cl1 Mn2 N6 38.22(19) 2_544 1_454
Mn1 Cl1 Mn2 N2 -50.48(14) 2_544 2_544
N10 N11 Mn3 N14 -30.6(4) . 1_556
N12 N11 Mn3 N14 126.2(4) . 1_556
N10 N11 Mn3 N14 149.4(4) . 3_565
N12 N11 Mn3 N14 -53.8(4) . 3_565
N10 N11 Mn3 N11 -179(100) . 3_566
N12 N11 Mn3 N11 -22(100) . 3_566
N10 N11 Mn3 N1 60.0(4) . 2_545
N12 N11 Mn3 N1 -143.2(4) . 2_545
N10 N11 Mn3 N1 -120.0(4) . 4_576
N12 N11 Mn3 N1 36.8(4) . 4_576
N40 C40 O1 Mn1 -145(3) . .
O3 Mn1 O1 C40 -155.4(18) . .
O6 Mn1 O1 C40 118.3(18) . .
N5 Mn1 O1 C40 -64.8(18) 2_655 .
N3 Mn1 O1 C40 32(2) . .
Cl1 Mn1 O1 C40 26.9(18) 2_554 .
O2B Mn2 O2A C20A -4(6) . .
N15 Mn2 O2A C20A 144.5(17) . .
N10 Mn2 O2A C20A 58.8(18) 1_554 .
N6 Mn2 O2A C20A -31.8(18) 1_454 .
N2 Mn2 O2A C20A -168(4) 2_544 .
Cl1 Mn2 O2A C20A -121.8(18) . .
N43 C43 O3 Mn1 -176.5(6) . .
O1 Mn1 O3 C43 -143.3(7) . .
O6 Mn1 O3 C43 -54.7(7) . .
N5 Mn1 O3 C43 122.0(7) 2_655 .
N3 Mn1 O3 C43 35.5(7) . .
Cl1 Mn1 O3 C43 -20(4) 2_554 .
Mn2 O2A C20A O2B 8(13) . .
Mn2 O2A C20A N20A 160.4(15) . .
Mn2 O2A C20A C76 -58(34) . 1_554
O2B C20A N20A C22A -11(4) . .
C76 C20A N20A C22A 166(3) 1_554 .
O2A C20A N20A C22A -17(3) . .
O2B C20A N20A C21A -174(2) . .
C76 C20A N20A C21A 3(2) 1_554 .
O2A C20A N20A C21A 179.8(18) . .
O2B C20A N20A C76 -177(3) . 1_554
O2A C20A N20A C76 177(3) . 1_554
N20A C20A O2B Mn2 160(2) . .
C76 C20A O2B Mn2 -8(14) 1_554 .
O2A C20A O2B Mn2 -170(17) . .
O2A Mn2 O2B C20A 174(11) . .
N15 Mn2 O2B C20A 142(3) . .
N10 Mn2 O2B C20A 55(3) 1_554 .
N6 Mn2 O2B C20A -34(3) 1_454 .
N2 Mn2 O2B C20A -53(17) 2_544 .
Cl1 Mn2 O2B C20A -125(3) . .
C20A N20A C21A C76 -3(2) . 1_554
C22A N20A C21A C76 -166(3) . 1_554
C20A N20A C21A C72 9(2) . 1_554
C22A N20A C21A C72 -154(2) . 1_554
C76 N20A C21A C72 12.0(17) 1_554 1_554
O4 C46 N46 C48 -169.5(16) . .
O4 C46 N46 C47 5(2) . .
C73 C72 C76 C20A -98(11) . 1_556
C21A C72 C76 C20A 91(11) 1_556 1_556
C73 C72 C76 C21A 171(3) . 1_556
C73 C72 C76 N20A -173(3) . 1_556
C21A C72 C76 N20A 16(2) 1_556 1_556
