#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008696.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_7008696
loop_
_publ_author_name
'Weitzer, Markus'
'Brooker, Sally'
_publ_section_title
;
 Dimetallic complexes of a structurally versatile pyridazine-containing
 Schiff-base macrocyclic ligand with pendant pyridine arms.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2448
_journal_page_last               2454
_journal_paper_doi               10.1039/b506051f
_journal_year                    2005
_chemical_formula_sum            'C40 H50 Cl4 Mn2 N16 O17'
_chemical_formula_weight         1278.64
_chemical_name_systematic
;
?
;
_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                 98.4380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0752(3)
_cell_length_b                   18.0620(3)
_cell_length_c                   20.9482(4)
_cell_measurement_temperature    84(2)
_cell_volume                     5267.93(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      84(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31477
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         10740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0621
_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)+(0.0380P)²+17.6280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                8020
_reflns_number_total             10740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506051f.txt
_cod_data_source_block           mw64n
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008696
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
Mn1 Mn 0.61857(4) 0.44393(3) 0.23432(3) 0.02117(15) Uani 1 1 d . . .
Mn2 Mn 0.91499(4) 0.37058(3) 0.23675(3) 0.01767(14) Uani 1 1 d . . .
N1 N 0.6977(2) 0.33978(17) 0.29353(16) 0.0201(7) Uani 1 1 d . . .
N2 N 0.7850(2) 0.31264(17) 0.28807(16) 0.0189(7) Uani 1 1 d . . .
C2 C 0.8124(3) 0.2482(2) 0.31731(19) 0.0185(8) Uani 1 1 d . . .
C3 C 0.7563(3) 0.2090(2) 0.3553(2) 0.0237(9) Uani 1 1 d . . .
H3 H 0.7782 0.1640 0.3760 0.028 Uiso 1 1 calc R . .
C4 C 0.6682(3) 0.2380(2) 0.3616(2) 0.0261(9) Uani 1 1 d . . .
H4 H 0.6273 0.2144 0.3877 0.031 Uiso 1 1 calc R . .
C5 C 0.6405(3) 0.3034(2) 0.3284(2) 0.0223(9) Uani 1 1 d . . .
C6 C 0.5438(3) 0.3342(2) 0.3275(2) 0.0271(9) Uani 1 1 d . . .
H6 H 0.4998 0.3114 0.3517 0.033 Uiso 1 1 calc R . .
N3 N 0.5195(2) 0.39130(19) 0.29433(18) 0.0262(8) Uani 1 1 d . . .
C7 C 0.4209(3) 0.4195(3) 0.2864(2) 0.0334(11) Uani 1 1 d . . .
H7A H 0.4178 0.4650 0.3124 0.040 Uiso 1 1 calc R . .
H7B H 0.3776 0.3820 0.3012 0.040 Uiso 1 1 calc R . .
C8 C 0.3900(3) 0.4363(2) 0.2153(2) 0.0345(11) Uani 1 1 d . . .
H8A H 0.3791 0.3890 0.1914 0.041 Uiso 1 1 calc R . .
H8B H 0.3283 0.4634 0.2102 0.041 Uiso 1 1 calc R . .
N4 N 0.4621(2) 0.48114(19) 0.18618(19) 0.0273(8) Uani 1 1 d . . .
C30 C 0.4574(3) 0.4634(2) 0.1172(2) 0.0333(11) Uani 1 1 d . . .
H30A H 0.4925 0.5018 0.0963 0.040 Uiso 1 1 calc R . .
H30B H 0.3895 0.4644 0.0965 0.040 Uiso 1 1 calc R . .
C31 C 0.4999(3) 0.3883(2) 0.1065(2) 0.0288(10) Uani 1 1 d . . .
C32 C 0.4739(3) 0.3512(3) 0.0488(2) 0.0359(11) Uani 1 1 d . . .
H32 H 0.4321 0.3739 0.0147 0.043 Uiso 1 1 calc R . .
C33 C 0.5093(3) 0.2807(3) 0.0412(2) 0.0382(12) Uani 1 1 d . . .
H33 H 0.4928 0.2546 0.0018 0.046 Uiso 1 1 calc R . .
C34 C 0.5691(3) 0.2490(3) 0.0923(2) 0.0353(11) Uani 1 1 d . . .
H34 H 0.5918 0.1997 0.0894 0.042 Uiso 1 1 calc R . .
C35 C 0.5951(3) 0.2905(2) 0.1472(2) 0.0313(10) Uani 1 1 d . . .
H35 H 0.6382 0.2693 0.1815 0.038 Uiso 1 1 calc R . .
N30 N 0.5626(2) 0.35977(19) 0.15490(18) 0.0289(8) Uani 1 1 d . . .
C9 C 0.4498(3) 0.5619(2) 0.1958(2) 0.0322(11) Uani 1 1 d . . .
H9A H 0.3804 0.5739 0.1890 0.039 Uiso 1 1 calc R . .
H9B H 0.4800 0.5893 0.1631 0.039 Uiso 1 1 calc R . .
C10 C 0.4937(3) 0.5877(2) 0.2625(2) 0.0296(10) Uani 1 1 d . . .
H10A H 0.4975 0.6424 0.2637 0.036 Uiso 1 1 calc R . .
H10B H 0.4534 0.5713 0.2948 0.036 Uiso 1 1 calc R . .
N5 N 0.5904(2) 0.55555(18) 0.27738(17) 0.0245(8) Uani 1 1 d . . .
C11 C 0.6546(3) 0.5916(2) 0.3130(2) 0.0238(9) Uani 1 1 d . . .
H11 H 0.6401 0.6382 0.3303 0.029 Uiso 1 1 calc R . .
N6 N 0.7684(2) 0.49844(17) 0.29523(16) 0.0190(7) Uani 1 1 d . . .
N7 N 0.8566(2) 0.46862(17) 0.30240(15) 0.0167(7) Uani 1 1 d . . .
C12 C 0.7527(3) 0.5603(2) 0.32740(19) 0.0201(8) Uani 1 1 d . . .
C13 C 0.8237(3) 0.5941(2) 0.3711(2) 0.0234(9) Uani 1 1 d . . .
H13 H 0.8107 0.6376 0.3937 0.028 Uiso 1 1 calc R . .
C14 C 0.9133(3) 0.5622(2) 0.38021(19) 0.0219(8) Uani 1 1 d . . .
H14 H 0.9641 0.5822 0.4102 0.026 Uiso 1 1 calc R . .
C15 C 0.9271(3) 0.4997(2) 0.34418(19) 0.0185(8) Uani 1 1 d . . .
C16 C 1.0223(3) 0.4644(2) 0.34731(19) 0.0205(8) Uani 1 1 d . . .
H16 H 1.0748 0.4809 0.3777 0.025 Uiso 1 1 calc R . .
N8 N 1.0332(2) 0.41188(18) 0.30908(16) 0.0215(7) Uani 1 1 d . . .
C17 C 1.1277(3) 0.3787(2) 0.3088(2) 0.0247(9) Uani 1 1 d . . .
H17A H 1.1304 0.3295 0.3298 0.030 Uiso 1 1 calc R . .
H17B H 1.1779 0.4105 0.3329 0.030 Uiso 1 1 calc R . .
C18 C 1.1446(3) 0.3710(2) 0.2391(2) 0.0259(9) Uani 1 1 d . . .
H18A H 1.1582 0.4205 0.2223 0.031 Uiso 1 1 calc R . .
H18B H 1.2020 0.3397 0.2378 0.031 Uiso 1 1 calc R . .
N9 N 1.0616(2) 0.33777(18) 0.19598(16) 0.0221(7) Uani 1 1 d . . .
C40 C 1.0553(3) 0.3704(2) 0.1309(2) 0.0306(10) Uani 1 1 d . . .
H40A H 1.0146 0.3385 0.0996 0.037 Uiso 1 1 calc R . .
H40B H 1.1203 0.3723 0.1181 0.037 Uiso 1 1 calc R . .
C41 C 1.0134(3) 0.4477(2) 0.1285(2) 0.0276(9) Uani 1 1 d . . .
C42 C 1.0398(3) 0.4990(2) 0.0852(2) 0.0287(10) Uani 1 1 d . . .
H42 H 1.0871 0.4872 0.0588 0.034 Uiso 1 1 calc R . .
C43 C 0.9960(3) 0.5680(2) 0.0810(2) 0.0271(9) Uani 1 1 d . . .
H43 H 1.0125 0.6039 0.0514 0.033 Uiso 1 1 calc R . .
C44 C 0.9284(3) 0.5837(2) 0.12014(19) 0.0248(9) Uani 1 1 d . . .
H44 H 0.8967 0.6303 0.1177 0.030 Uiso 1 1 calc R . .
C45 C 0.9076(3) 0.5302(2) 0.16323(19) 0.0230(9) Uani 1 1 d . . .
H45 H 0.8622 0.5419 0.1910 0.028 Uiso 1 1 calc R . .
N40 N 0.9481(2) 0.46255(19) 0.16804(16) 0.0241(8) Uani 1 1 d . . .
C19 C 1.0678(3) 0.2560(2) 0.1926(2) 0.0249(9) Uani 1 1 d . . .
H19A H 1.1336 0.2416 0.1862 0.030 Uiso 1 1 calc R . .
H19B H 1.0227 0.2380 0.1550 0.030 Uiso 1 1 calc R . .
C20 C 1.0435(3) 0.2196(2) 0.2535(2) 0.0233(9) Uani 1 1 d . . .
H20A H 1.0334 0.1658 0.2464 0.028 Uiso 1 1 calc R . .
H20B H 1.0971 0.2265 0.2893 0.028 Uiso 1 1 calc R . .
N10 N 0.9554(2) 0.25394(18) 0.27025(16) 0.0201(7) Uani 1 1 d . . .
C21 C 0.9037(3) 0.2170(2) 0.3030(2) 0.0207(8) Uani 1 1 d . . .
H21 H 0.9236 0.1692 0.3184 0.025 Uiso 1 1 calc R . .
O210 O 0.6785(2) 0.49686(16) 0.15661(14) 0.0311(7) Uani 1 1 d . . .
H21X H 0.6756 0.5522 0.1575 0.037 Uiso 1 1 d . . .
H21Y H 0.6922 0.4817 0.1208 0.037 Uiso 1 1 d . . .
N200 N 0.8335(3) 0.3194(2) 0.15133(17) 0.0282(8) Uani 1 1 d . . .
C200 C 0.8185(4) 0.2871(3) 0.1066(3) 0.0548(15) Uani 1 1 d . . .
C201 C 0.7985(6) 0.2377(4) 0.0479(3) 0.079(2) Uani 1 1 d . . .
H20C H 0.8070 0.1858 0.0612 0.095 Uiso 1 1 calc R . .
H20D H 0.8432 0.2498 0.0177 0.095 Uiso 1 1 calc R . .
H20E H 0.7324 0.2455 0.0268 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.66862(7) 0.70486(6) 0.16342(5) 0.0269(2) Uani 1 1 d . . .
O11 O 0.7356(2) 0.64538(19) 0.1774(2) 0.0514(10) Uani 1 1 d . . .
O12 O 0.7144(3) 0.76601(18) 0.13661(18) 0.0437(9) Uani 1 1 d . . .
O13 O 0.5885(3) 0.6818(2) 0.11764(18) 0.0491(9) Uani 1 1 d . . .
O14 O 0.6341(3) 0.7276(2) 0.22093(18) 0.0551(11) Uani 1 1 d . . .
Cl2 Cl 0.78700(8) 0.09081(6) 0.19417(5) 0.0301(2) Uani 1 1 d . . .
O21 O 0.8162(3) 0.0615(2) 0.25723(19) 0.0588(11) Uani 1 1 d . . .
O22 O 0.7337(2) 0.03531(19) 0.15476(18) 0.0461(9) Uani 1 1 d . . .
O23 O 0.7280(3) 0.1540(2) 0.1995(2) 0.0539(11) Uani 1 1 d . . .
O24 O 0.8704(3) 0.1111(2) 0.1671(2) 0.0529(10) Uani 1 1 d . . .
Cl3 Cl 0.96852(10) 0.82255(6) 0.03042(5) 0.0393(3) Uani 1 1 d . . .
O31 O 0.8770(3) 0.8602(2) 0.03094(19) 0.0648(12) Uani 1 1 d . . .
O32 O 0.9681(3) 0.78990(19) -0.03203(16) 0.0452(9) Uani 1 1 d . . .
O33 O 0.9747(3) 0.7675(2) 0.07820(18) 0.0610(11) Uani 1 1 d . . .
O34 O 1.0423(4) 0.8747(3) 0.0423(3) 0.119(3) Uani 1 1 d . . .
Cl4 Cl 0.74213(8) 0.43385(7) -0.00466(6) 0.0398(3) Uani 1 1 d . . .
O41 O 0.8352(3) 0.4042(3) 0.0086(2) 0.0796(17) Uani 1 1 d . A .
O42 O 0.6997(4) 0.4093(4) 0.0564(3) 0.0525(14) Uani 0.60 1 d P A 1
O43 O 0.6797(6) 0.4049(4) -0.0559(3) 0.0621(19) Uani 0.60 1 d P A 1
O44 O 0.7488(4) 0.5096(4) -0.0035(4) 0.0525(15) Uani 0.60 1 d P A 1
O45 O 0.7509(7) 0.4687(6) -0.0745(4) 0.0525(14) Uani 0.40 1 d P A 2
O46 O 0.7059(9) 0.4951(6) 0.0248(5) 0.0621(19) Uani 0.40 1 d P A 2
O47 O 0.6799(7) 0.3782(6) -0.0203(6) 0.0525(15) Uani 0.40 1 d P A 2
N210 N 0.3673(5) 0.8729(3) 0.0382(3) 0.0772(18) Uani 1 1 d . . .
C210 C 0.3029(5) 0.9135(4) 0.0236(3) 0.0660(19) Uani 1 1 d . . .
C211 C 0.2255(5) 0.9617(4) 0.0004(4) 0.074(2) Uani 1 1 d . . .
H21A H 0.2195 0.9654 -0.0466 0.089 Uiso 1 1 calc R . .
H21B H 0.2379 1.0109 0.0196 0.089 Uiso 1 1 calc R . .
H21C H 0.1658 0.9419 0.0125 0.089 Uiso 1 1 calc R . .
N220 N 0.2863(3) 0.2621(2) 0.1146(2) 0.0435(11) Uani 1 1 d . . .
C220 C 0.2600(3) 0.2856(2) 0.0648(2) 0.0297(10) Uani 1 1 d . . .
C221 C 0.2252(4) 0.3167(3) 0.0022(2) 0.0446(13) Uani 1 1 d . . .
H22A H 0.1550 0.3134 -0.0059 0.054 Uiso 1 1 calc R . .
H22B H 0.2524 0.2892 -0.0311 0.054 Uiso 1 1 calc R . .
H22C H 0.2447 0.3688 0.0013 0.054 Uiso 1 1 calc R . .
N230 N 0.5386(4) 0.5597(3) 0.4259(3) 0.0723(16) Uani 1 1 d . . .
C230 C 0.5714(5) 0.5748(3) 0.4773(3) 0.0549(15) Uani 1 1 d . . .
C231 C 0.6097(6) 0.5940(5) 0.5425(4) 0.089(3) Uani 1 1 d . . .
H23A H 0.6515 0.6374 0.5424 0.107 Uiso 1 1 calc R . .
H23B H 0.6468 0.5523 0.5630 0.107 Uiso 1 1 calc R . .
H23C H 0.5568 0.6054 0.5665 0.107 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O210 Mn1 N3 163.91(13) . . y
O210 Mn1 N5 90.96(12) . . y
N3 Mn1 N5 89.68(13) . . y
O210 Mn1 N30 83.01(12) . . y
N3 Mn1 N30 87.12(13) . . y
N5 Mn1 N30 144.30(12) . . y
O210 Mn1 N4 89.72(12) . . y
N3 Mn1 N4 75.08(13) . . y
N5 Mn1 N4 73.29(12) . . y
N30 Mn1 N4 71.54(12) . . y
O210 Mn1 N1 121.72(12) . . y
N3 Mn1 N1 70.06(12) . . y
N5 Mn1 N1 125.36(12) . . y
N30 Mn1 N1 86.59(12) . . y
N4 Mn1 N1 139.52(11) . . y
O210 Mn1 N6 79.46(11) . . y
N3 Mn1 N6 115.57(12) . . y
N5 Mn1 N6 68.33(11) . . y
N30 Mn1 N6 143.24(12) . . y
N4 Mn1 N6 139.77(11) . . y
N1 Mn1 N6 75.84(10) . . y
N200 Mn2 N8 163.13(13) . . y
N200 Mn2 N10 86.46(13) . . y
N8 Mn2 N10 88.39(12) . . y
N200 Mn2 N40 85.57(13) . . y
N8 Mn2 N40 89.07(12) . . y
N10 Mn2 N40 143.48(12) . . y
N200 Mn2 N9 88.83(13) . . y
N8 Mn2 N9 74.30(12) . . y
N10 Mn2 N9 72.14(11) . . y
N40 Mn2 N9 72.12(12) . . y
N200 Mn2 N7 125.83(12) . . y
N8 Mn2 N7 69.67(11) . . y
N10 Mn2 N7 125.87(11) . . y
N40 Mn2 N7 86.83(11) . . y
N9 Mn2 N7 138.31(11) . . y
N200 Mn2 N2 81.09(12) . . y
N8 Mn2 N2 111.93(12) . . y
N10 Mn2 N2 69.02(11) . . y
N40 Mn2 N2 143.91(12) . . y
N9 Mn2 N2 140.32(11) . . y
N7 Mn2 N2 74.54(10) . . y
C5 N1 N2 119.9(3) . . ?
C5 N1 Mn1 113.1(2) . . ?
N2 N1 Mn1 126.5(2) . . ?
N1 N2 C2 118.8(3) . . ?
N1 N2 Mn2 128.6(2) . . ?
C2 N2 Mn2 112.4(2) . . ?
N2 C2 C3 123.4(4) . . ?
N2 C2 C21 115.9(3) . . ?
C3 C2 C21 120.5(3) . . ?
C4 C3 C2 117.2(4) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 117.7(4) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 121.2(4) . . ?
N3 C6 C5 119.5(4) . . ?
N3 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 N3 C7 121.4(4) . . ?
C6 N3 Mn1 121.3(3) . . ?
C7 N3 Mn1 116.7(3) . . ?
N3 C7 C8 108.1(4) . . ?
N3 C7 H7A 110.1 . . ?
C8 C7 H7A 110.1 . . ?
N3 C7 H7B 110.1 . . ?
C8 C7 H7B 110.1 . . ?
H7A C7 H7B 108.4 . . ?
N4 C8 C7 113.2(4) . . ?
N4 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
N4 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C30 N4 C9 110.9(3) . . ?
C30 N4 C8 110.3(3) . . ?
C9 N4 C8 112.1(3) . . ?
C30 N4 Mn1 105.1(3) . . ?
C9 N4 Mn1 109.8(2) . . ?
C8 N4 Mn1 108.3(2) . . ?
N4 C30 C31 112.3(4) . . ?
N4 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
N30 C31 C32 122.2(4) . . ?
N30 C31 C30 117.5(4) . . ?
C32 C31 C30 120.3(4) . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 118.6(5) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C35 C34 C33 118.5(4) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
N30 C35 C34 123.4(4) . . ?
N30 C35 H35 118.3 . . ?
C34 C35 H35 118.3 . . ?
C31 N30 C35 117.5(4) . . ?
C31 N30 Mn1 114.1(3) . . ?
C35 N30 Mn1 127.6(3) . . ?
N4 C9 C10 112.7(4) . . ?
N4 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N4 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N5 C10 C9 108.3(3) . . ?
N5 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N5 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C11 N5 C10 118.8(4) . . ?
C11 N5 Mn1 122.8(3) . . ?
C10 N5 Mn1 118.5(3) . . ?
N5 C11 C12 119.2(4) . . ?
N5 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C12 N6 N7 119.8(3) . . ?
C12 N6 Mn1 113.3(2) . . ?
N7 N6 Mn1 126.6(2) . . ?
N6 N7 C15 119.2(3) . . ?
N6 N7 Mn2 127.4(2) . . ?
C15 N7 Mn2 112.9(2) . . ?
N6 C12 C13 122.6(4) . . ?
N6 C12 C11 115.7(3) . . ?
C13 C12 C11 121.6(4) . . ?
C14 C13 C12 117.7(4) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C15 117.6(4) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N7 C15 C14 123.0(4) . . ?
N7 C15 C16 115.2(3) . . ?
C14 C15 C16 121.7(4) . . ?
N8 C16 C15 119.3(4) . . ?
N8 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 N8 C17 120.4(3) . . ?
C16 N8 Mn2 122.6(3) . . ?
C17 N8 Mn2 117.0(2) . . ?
N8 C17 C18 108.3(3) . . ?
N8 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
N8 C17 H17B 110.0 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N9 C18 C17 113.5(3) . . ?
N9 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
N9 C18 H18B 108.9 . . ?
C17 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C40 N9 C19 110.5(3) . . ?
C40 N9 C18 109.5(3) . . ?
C19 N9 C18 112.6(3) . . ?
C40 N9 Mn2 106.8(2) . . ?
C19 N9 Mn2 108.6(2) . . ?
C18 N9 Mn2 108.6(2) . . ?
N9 C40 C41 111.7(3) . . ?
N9 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
N9 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
N40 C41 C42 122.8(4) . . ?
N40 C41 C40 117.4(4) . . ?
C42 C41 C40 119.8(4) . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 118.5(4) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
N40 C45 C44 123.7(4) . . ?
N40 C45 H45 118.1 . . ?
C44 C45 H45 118.1 . . ?
C45 N40 C41 116.9(4) . . ?
C45 N40 Mn2 125.6(3) . . ?
C41 N40 Mn2 117.5(3) . . ?
N9 C19 C20 111.7(3) . . ?
N9 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
N9 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N10 C20 C19 108.6(3) . . ?
N10 C20 H20A 110.0 . . ?
C19 C20 H20A 110.0 . . ?
N10 C20 H20B 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C21 N10 C20 118.7(3) . . ?
C21 N10 Mn2 121.4(3) . . ?
C20 N10 Mn2 119.9(2) . . ?
N10 C21 C2 120.0(4) . . ?
N10 C21 H21 120.0 . . ?
C2 C21 H21 120.0 . . ?
Mn1 O210 H21X 113.9 . . ?
Mn1 O210 H21Y 133.5 . . ?
H21X O210 H21Y 110.8 . . ?
C200 N200 Mn2 159.5(4) . . ?
N200 C200 C201 176.0(6) . . ?
C200 C201 H20C 109.5 . . ?
C200 C201 H20D 109.5 . . ?
H20C C201 H20D 109.5 . . ?
C200 C201 H20E 109.5 . . ?
H20C C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
O14 Cl1 O11 109.8(2) . . ?
O14 Cl1 O13 108.5(2) . . ?
O11 Cl1 O13 110.4(2) . . ?
O14 Cl1 O12 109.8(2) . . ?
O11 Cl1 O12 109.8(2) . . ?
O13 Cl1 O12 108.5(2) . . ?
O24 Cl2 O23 110.4(2) . . ?
O24 Cl2 O21 108.7(3) . . ?
O23 Cl2 O21 108.5(3) . . ?
O24 Cl2 O22 110.0(2) . . ?
O23 Cl2 O22 110.0(2) . . ?
O21 Cl2 O22 109.2(2) . . ?
O34 Cl3 O33 112.5(4) . . ?
O34 Cl3 O32 110.1(3) . . ?
O33 Cl3 O32 110.5(2) . . ?
O34 Cl3 O31 108.6(4) . . ?
O33 Cl3 O31 106.7(3) . . ?
O32 Cl3 O31 108.2(2) . . ?
O47 Cl4 O44 142.4(6) . . ?
O47 Cl4 O43 37.9(5) . . ?
O44 Cl4 O43 115.1(4) . . ?
O47 Cl4 O46 115.6(7) . . ?
O44 Cl4 O46 39.8(5) . . ?
O43 Cl4 O46 114.2(5) . . ?
O47 Cl4 O41 108.6(5) . . ?
O44 Cl4 O41 108.6(4) . . ?
O43 Cl4 O41 118.4(4) . . ?
O46 Cl4 O41 127.2(5) . . ?
O47 Cl4 O42 70.8(5) . . ?
O44 Cl4 O42 107.6(4) . . ?
O43 Cl4 O42 104.6(5) . . ?
O46 Cl4 O42 69.7(6) . . ?
O41 Cl4 O42 100.9(3) . . ?
O47 Cl4 O45 101.8(6) . . ?
O44 Cl4 O45 67.3(5) . . ?
O43 Cl4 O45 64.5(5) . . ?
O46 Cl4 O45 100.0(6) . . ?
O41 Cl4 O45 97.8(4) . . ?
O42 Cl4 O45 161.3(4) . . ?
N210 C210 C211 175.4(8) . . ?
C210 C211 H21A 109.5 . . ?
C210 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C210 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
N220 C220 C221 178.5(6) . . ?
C220 C221 H22A 109.5 . . ?
C220 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C220 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
N230 C230 C231 178.2(8) . . ?
C230 C231 H23A 109.5 . . ?
C230 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C230 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
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 O210 2.163(3) . y
Mn1 N3 2.223(4) . y
Mn1 N5 2.267(3) . y
Mn1 N30 2.305(4) . y
Mn1 N4 2.380(3) . y
Mn1 N1 2.432(3) . y
Mn1 N6 2.501(3) . y
Mn2 N200 2.184(4) . y
Mn2 N8 2.209(3) . y
Mn2 N10 2.267(3) . y
Mn2 N40 2.290(3) . y
Mn2 N9 2.420(3) . y
Mn2 N7 2.456(3) . y
Mn2 N2 2.485(3) . y
N1 C5 1.337(5) . ?
N1 N2 1.343(4) . ?
N2 C2 1.345(5) . ?
C2 C3 1.394(5) . ?
C2 C21 1.474(5) . ?
C3 C4 1.370(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(6) . ?
C6 N3 1.262(5) . ?
C6 H6 0.9500 . ?
N3 C7 1.465(5) . ?
C7 C8 1.520(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.497(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 C30 1.472(6) . ?
N4 C9 1.487(5) . ?
C30 C31 1.513(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N30 1.344(5) . ?
C31 C32 1.383(7) . ?
C32 C33 1.385(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 N30 1.350(6) . ?
C35 H35 0.9500 . ?
C9 C10 1.515(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N5 1.470(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N5 C11 1.265(5) . ?
C11 C12 1.481(5) . ?
C11 H11 0.9500 . ?
N6 C12 1.341(5) . ?
N6 N7 1.341(4) . ?
N7 C15 1.345(5) . ?
C12 C13 1.392(6) . ?
C13 C14 1.374(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.477(5) . ?
C16 N8 1.265(5) . ?
C16 H16 0.9500 . ?
N8 C17 1.460(5) . ?
C17 C18 1.519(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 N9 1.493(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
N9 C40 1.476(5) . ?
N9 C19 1.482(5) . ?
C40 C41 1.515(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N40 1.350(5) . ?
C41 C42 1.386(6) . ?
C42 C43 1.386(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44 0.9500 . ?
C45 N40 1.346(5) . ?
C45 H45 0.9500 . ?
C19 C20 1.519(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N10 1.474(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
N10 C21 1.261(5) . ?
C21 H21 0.9500 . ?
O210 H21X 1.0006 . ?
O210 H21Y 0.8469 . ?
N200 C200 1.097(7) . ?
C200 C201 1.511(9) . ?
C201 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
Cl1 O14 1.424(4) . ?
Cl1 O11 1.431(3) . ?
Cl1 O13 1.431(4) . ?
Cl1 O12 1.434(3) . ?
Cl2 O24 1.424(4) . ?
Cl2 O23 1.425(3) . ?
Cl2 O21 1.427(4) . ?
Cl2 O22 1.438(3) . ?
Cl3 O34 1.397(4) . ?
Cl3 O33 1.404(4) . ?
Cl3 O32 1.434(3) . ?
Cl3 O31 1.458(4) . ?
Cl4 O47 1.342(10) . ?
Cl4 O44 1.371(7) . ?
Cl4 O43 1.387(6) . ?
Cl4 O46 1.399(9) . ?
Cl4 O41 1.405(4) . ?
Cl4 O42 1.553(6) . ?
Cl4 O45 1.614(9) . ?
N210 C210 1.171(8) . ?
C210 C211 1.422(10) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
N220 C220 1.137(6) . ?
C220 C221 1.444(7) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
N230 C230 1.141(8) . ?
C230 C231 1.434(9) . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O210 H21X O11 1.00 1.90 2.816(5) 150.5 .
O210 H21Y O42 0.85 1.89 2.680(6) 154.0 .
O210 H21Y O46 0.85 2.06 2.843(12) 153.1 .
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
O210 Mn1 N1 C5 -164.9(3) . . . . ?
N3 Mn1 N1 C5 2.9(3) . . . . ?
N5 Mn1 N1 C5 77.6(3) . . . . ?
N30 Mn1 N1 C5 -85.2(3) . . . . ?
N4 Mn1 N1 C5 -29.2(4) . . . . ?
N6 Mn1 N1 C5 127.3(3) . . . . ?
O210 Mn1 N1 N2 7.1(3) . . . . ?
N3 Mn1 N1 N2 174.9(3) . . . . ?
N5 Mn1 N1 N2 -110.5(3) . . . . ?
N30 Mn1 N1 N2 86.7(3) . . . . ?
N4 Mn1 N1 N2 142.7(3) . . . . ?
N6 Mn1 N1 N2 -60.7(3) . . . . ?
C5 N1 N2 C2 1.1(5) . . . . ?
Mn1 N1 N2 C2 -170.4(3) . . . . ?
C5 N1 N2 Mn2 -173.5(3) . . . . ?
Mn1 N1 N2 Mn2 15.0(4) . . . . ?
N200 Mn2 N2 N1 -85.8(3) . . . . ?
N8 Mn2 N2 N1 105.3(3) . . . . ?
N10 Mn2 N2 N1 -175.5(3) . . . . ?
N40 Mn2 N2 N1 -16.2(4) . . . . ?
N9 Mn2 N2 N1 -163.1(3) . . . . ?
N7 Mn2 N2 N1 45.3(3) . . . . ?
N200 Mn2 N2 C2 99.3(3) . . . . ?
N8 Mn2 N2 C2 -69.6(3) . . . . ?
N10 Mn2 N2 C2 9.7(2) . . . . ?
N40 Mn2 N2 C2 168.9(2) . . . . ?
N9 Mn2 N2 C2 22.1(3) . . . . ?
N7 Mn2 N2 C2 -129.6(3) . . . . ?
N1 N2 C2 C3 -2.5(6) . . . . ?
Mn2 N2 C2 C3 172.9(3) . . . . ?
N1 N2 C2 C21 172.8(3) . . . . ?
Mn2 N2 C2 C21 -11.7(4) . . . . ?
N2 C2 C3 C4 1.2(6) . . . . ?
C21 C2 C3 C4 -174.0(4) . . . . ?
C2 C3 C4 C5 1.5(6) . . . . ?
N2 N1 C5 C4 1.7(6) . . . . ?
Mn1 N1 C5 C4 174.2(3) . . . . ?
N2 N1 C5 C6 -175.5(3) . . . . ?
Mn1 N1 C5 C6 -2.9(4) . . . . ?
C3 C4 C5 N1 -3.0(6) . . . . ?
C3 C4 C5 C6 174.0(4) . . . . ?
N1 C5 C6 N3 0.8(6) . . . . ?
C4 C5 C6 N3 -176.4(4) . . . . ?
C5 C6 N3 C7 173.4(4) . . . . ?
C5 C6 N3 Mn1 2.3(6) . . . . ?
O210 Mn1 N3 C6 136.8(4) . . . . ?
N5 Mn1 N3 C6 -130.9(4) . . . . ?
N30 Mn1 N3 C6 84.7(4) . . . . ?
N4 Mn1 N3 C6 156.3(4) . . . . ?
N1 Mn1 N3 C6 -2.7(3) . . . . ?
N6 Mn1 N3 C6 -65.2(4) . . . . ?
O210 Mn1 N3 C7 -34.8(6) . . . . ?
N5 Mn1 N3 C7 57.5(3) . . . . ?
N30 Mn1 N3 C7 -86.9(3) . . . . ?
N4 Mn1 N3 C7 -15.2(3) . . . . ?
N1 Mn1 N3 C7 -174.3(3) . . . . ?
N6 Mn1 N3 C7 123.2(3) . . . . ?
C6 N3 C7 C8 -133.3(4) . . . . ?
Mn1 N3 C7 C8 38.3(4) . . . . ?
N3 C7 C8 N4 -48.8(5) . . . . ?
C7 C8 N4 C30 150.1(4) . . . . ?
C7 C8 N4 C9 -85.7(4) . . . . ?
C7 C8 N4 Mn1 35.6(4) . . . . ?
O210 Mn1 N4 C30 45.7(3) . . . . ?
N3 Mn1 N4 C30 -129.0(3) . . . . ?
N5 Mn1 N4 C30 136.8(3) . . . . ?
N30 Mn1 N4 C30 -37.0(2) . . . . ?
N1 Mn1 N4 C30 -97.9(3) . . . . ?
N6 Mn1 N4 C30 118.9(3) . . . . ?
O210 Mn1 N4 C9 -73.7(3) . . . . ?
N3 Mn1 N4 C9 111.6(3) . . . . ?
N5 Mn1 N4 C9 17.4(3) . . . . ?
N30 Mn1 N4 C9 -156.4(3) . . . . ?
N1 Mn1 N4 C9 142.8(3) . . . . ?
N6 Mn1 N4 C9 -0.5(4) . . . . ?
O210 Mn1 N4 C8 163.5(3) . . . . ?
N3 Mn1 N4 C8 -11.1(3) . . . . ?
N5 Mn1 N4 C8 -105.4(3) . . . . ?
N30 Mn1 N4 C8 80.8(3) . . . . ?
N1 Mn1 N4 C8 20.0(4) . . . . ?
N6 Mn1 N4 C8 -123.3(3) . . . . ?
C9 N4 C30 C31 161.9(3) . . . . ?
C8 N4 C30 C31 -73.3(4) . . . . ?
Mn1 N4 C30 C31 43.3(4) . . . . ?
N4 C30 C31 N30 -21.9(6) . . . . ?
N4 C30 C31 C32 157.8(4) . . . . ?
N30 C31 C32 C33 3.3(7) . . . . ?
C30 C31 C32 C33 -176.3(4) . . . . ?
C31 C32 C33 C34 0.7(7) . . . . ?
C32 C33 C34 C35 -3.4(7) . . . . ?
C33 C34 C35 N30 2.4(7) . . . . ?
C32 C31 N30 C35 -4.4(6) . . . . ?
C30 C31 N30 C35 175.3(4) . . . . ?
C32 C31 N30 Mn1 166.4(3) . . . . ?
C30 C31 N30 Mn1 -13.9(5) . . . . ?
C34 C35 N30 C31 1.5(7) . . . . ?
C34 C35 N30 Mn1 -167.9(3) . . . . ?
O210 Mn1 N30 C31 -63.7(3) . . . . ?
N3 Mn1 N30 C31 103.6(3) . . . . ?
N5 Mn1 N30 C31 18.2(4) . . . . ?
N4 Mn1 N30 C31 28.4(3) . . . . ?
N1 Mn1 N30 C31 173.8(3) . . . . ?
N6 Mn1 N30 C31 -125.5(3) . . . . ?
O210 Mn1 N30 C35 106.1(4) . . . . ?
N3 Mn1 N30 C35 -86.6(4) . . . . ?
N5 Mn1 N30 C35 -172.1(3) . . . . ?
N4 Mn1 N30 C35 -161.9(4) . . . . ?
N1 Mn1 N30 C35 -16.5(4) . . . . ?
N6 Mn1 N30 C35 44.2(5) . . . . ?
C30 N4 C9 C10 -156.1(4) . . . . ?
C8 N4 C9 C10 80.1(4) . . . . ?
Mn1 N4 C9 C10 -40.4(4) . . . . ?
N4 C9 C10 N5 46.6(5) . . . . ?
C9 C10 N5 C11 148.5(4) . . . . ?
C9 C10 N5 Mn1 -30.7(4) . . . . ?
O210 Mn1 N5 C11 -82.0(3) . . . . ?
N3 Mn1 N5 C11 114.1(3) . . . . ?
N30 Mn1 N5 C11 -161.3(3) . . . . ?
N4 Mn1 N5 C11 -171.4(4) . . . . ?
N1 Mn1 N5 C11 49.0(4) . . . . ?
N6 Mn1 N5 C11 -3.8(3) . . . . ?
O210 Mn1 N5 C10 97.1(3) . . . . ?
N3 Mn1 N5 C10 -66.8(3) . . . . ?
N30 Mn1 N5 C10 17.8(4) . . . . ?
N4 Mn1 N5 C10 7.7(3) . . . . ?
N1 Mn1 N5 C10 -131.8(3) . . . . ?
N6 Mn1 N5 C10 175.4(3) . . . . ?
C10 N5 C11 C12 -179.0(4) . . . . ?
Mn1 N5 C11 C12 0.2(5) . . . . ?
O210 Mn1 N6 C12 102.4(3) . . . . ?
N3 Mn1 N6 C12 -71.6(3) . . . . ?
N5 Mn1 N6 C12 7.1(3) . . . . ?
N30 Mn1 N6 C12 165.2(3) . . . . ?
N4 Mn1 N6 C12 25.5(4) . . . . ?
N1 Mn1 N6 C12 -130.9(3) . . . . ?
O210 Mn1 N6 N7 -83.7(3) . . . . ?
N3 Mn1 N6 N7 102.3(3) . . . . ?
N5 Mn1 N6 N7 -179.0(3) . . . . ?
N30 Mn1 N6 N7 -20.9(4) . . . . ?
N4 Mn1 N6 N7 -160.6(3) . . . . ?
N1 Mn1 N6 N7 43.0(3) . . . . ?
C12 N6 N7 C15 2.9(5) . . . . ?
Mn1 N6 N7 C15 -170.6(3) . . . . ?
C12 N6 N7 Mn2 -168.0(3) . . . . ?
Mn1 N6 N7 Mn2 18.5(4) . . . . ?
N200 Mn2 N7 N6 3.6(3) . . . . ?
N8 Mn2 N7 N6 176.0(3) . . . . ?
N10 Mn2 N7 N6 -111.7(3) . . . . ?
N40 Mn2 N7 N6 85.8(3) . . . . ?
N9 Mn2 N7 N6 144.2(3) . . . . ?
N2 Mn2 N7 N6 -62.9(3) . . . . ?
N200 Mn2 N7 C15 -167.8(2) . . . . ?
N8 Mn2 N7 C15 4.6(2) . . . . ?
N10 Mn2 N7 C15 76.9(3) . . . . ?
N40 Mn2 N7 C15 -85.6(3) . . . . ?
N9 Mn2 N7 C15 -27.2(3) . . . . ?
N2 Mn2 N7 C15 125.7(3) . . . . ?
N7 N6 C12 C13 -3.1(6) . . . . ?
Mn1 N6 C12 C13 171.2(3) . . . . ?
N7 N6 C12 C11 176.2(3) . . . . ?
Mn1 N6 C12 C11 -9.5(4) . . . . ?
N5 C11 C12 N6 6.9(5) . . . . ?
N5 C11 C12 C13 -173.8(4) . . . . ?
N6 C12 C13 C14 0.8(6) . . . . ?
C11 C12 C13 C14 -178.4(4) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
N6 N7 C15 C14 -0.6(5) . . . . ?
Mn2 N7 C15 C14 171.5(3) . . . . ?
N6 N7 C15 C16 -178.2(3) . . . . ?
Mn2 N7 C15 C16 -6.0(4) . . . . ?
C13 C14 C15 N7 -1.6(6) . . . . ?
C13 C14 C15 C16 175.8(4) . . . . ?
N7 C15 C16 N8 4.3(5) . . . . ?
C14 C15 C16 N8 -173.3(4) . . . . ?
C15 C16 N8 C17 176.6(3) . . . . ?
C15 C16 N8 Mn2 0.3(5) . . . . ?
N200 Mn2 N8 C16 155.8(4) . . . . ?
N10 Mn2 N8 C16 -132.0(3) . . . . ?
N40 Mn2 N8 C16 84.4(3) . . . . ?
N9 Mn2 N8 C16 156.1(3) . . . . ?
N7 Mn2 N8 C16 -2.6(3) . . . . ?
N2 Mn2 N8 C16 -65.5(3) . . . . ?
N200 Mn2 N8 C17 -20.7(6) . . . . ?
N10 Mn2 N8 C17 51.5(3) . . . . ?
N40 Mn2 N8 C17 -92.1(3) . . . . ?
N9 Mn2 N8 C17 -20.4(3) . . . . ?
N7 Mn2 N8 C17 -179.0(3) . . . . ?
N2 Mn2 N8 C17 118.1(3) . . . . ?
C16 N8 C17 C18 -134.0(4) . . . . ?
Mn2 N8 C17 C18 42.5(4) . . . . ?
N8 C17 C18 N9 -47.4(4) . . . . ?
C17 C18 N9 C40 146.5(3) . . . . ?
C17 C18 N9 C19 -90.2(4) . . . . ?
C17 C18 N9 Mn2 30.2(4) . . . . ?
N200 Mn2 N9 C40 56.0(3) . . . . ?
N8 Mn2 N9 C40 -123.9(3) . . . . ?
N10 Mn2 N9 C40 142.6(3) . . . . ?
N40 Mn2 N9 C40 -29.7(3) . . . . ?
N7 Mn2 N9 C40 -93.0(3) . . . . ?
N2 Mn2 N9 C40 130.5(3) . . . . ?
N200 Mn2 N9 C19 -63.2(3) . . . . ?
N8 Mn2 N9 C19 116.9(3) . . . . ?
N10 Mn2 N9 C19 23.5(3) . . . . ?
N40 Mn2 N9 C19 -148.9(3) . . . . ?
N7 Mn2 N9 C19 147.8(2) . . . . ?
N2 Mn2 N9 C19 11.3(3) . . . . ?
N200 Mn2 N9 C18 174.0(3) . . . . ?
N8 Mn2 N9 C18 -5.9(2) . . . . ?
N10 Mn2 N9 C18 -99.3(3) . . . . ?
N40 Mn2 N9 C18 88.3(3) . . . . ?
N7 Mn2 N9 C18 25.0(3) . . . . ?
N2 Mn2 N9 C18 -111.5(3) . . . . ?
C19 N9 C40 C41 159.2(4) . . . . ?
C18 N9 C40 C41 -76.3(4) . . . . ?
Mn2 N9 C40 C41 41.2(4) . . . . ?
N9 C40 C41 N40 -31.7(6) . . . . ?
N9 C40 C41 C42 150.7(4) . . . . ?
N40 C41 C42 C43 -1.5(7) . . . . ?
C40 C41 C42 C43 176.0(4) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C42 C43 C44 C45 1.0(6) . . . . ?
C43 C44 C45 N40 -1.7(6) . . . . ?
C44 C45 N40 C41 0.8(6) . . . . ?
C44 C45 N40 Mn2 -178.7(3) . . . . ?
C42 C41 N40 C45 0.9(6) . . . . ?
C40 C41 N40 C45 -176.7(4) . . . . ?
C42 C41 N40 Mn2 -179.6(3) . . . . ?
C40 C41 N40 Mn2 2.8(5) . . . . ?
N200 Mn2 N40 C45 104.4(3) . . . . ?
N8 Mn2 N40 C45 -91.6(3) . . . . ?
N10 Mn2 N40 C45 -177.6(3) . . . . ?
N9 Mn2 N40 C45 -165.4(4) . . . . ?
N7 Mn2 N40 C45 -21.9(3) . . . . ?
N2 Mn2 N40 C45 36.2(4) . . . . ?
N200 Mn2 N40 C41 -75.0(3) . . . . ?
N8 Mn2 N40 C41 88.9(3) . . . . ?
N10 Mn2 N40 C41 2.9(4) . . . . ?
N9 Mn2 N40 C41 15.1(3) . . . . ?
N7 Mn2 N40 C41 158.6(3) . . . . ?
N2 Mn2 N40 C41 -143.3(3) . . . . ?
C40 N9 C19 C20 -162.4(3) . . . . ?
C18 N9 C19 C20 74.8(4) . . . . ?
Mn2 N9 C19 C20 -45.5(4) . . . . ?
N9 C19 C20 N10 46.6(4) . . . . ?
C19 C20 N10 C21 154.6(4) . . . . ?
C19 C20 N10 Mn2 -25.0(4) . . . . ?
N200 Mn2 N10 C21 -88.6(3) . . . . ?
N8 Mn2 N10 C21 107.5(3) . . . . ?
N40 Mn2 N10 C21 -166.2(3) . . . . ?
N9 Mn2 N10 C21 -178.5(3) . . . . ?
N7 Mn2 N10 C21 44.2(4) . . . . ?
N2 Mn2 N10 C21 -6.7(3) . . . . ?
N200 Mn2 N10 C20 91.1(3) . . . . ?
N8 Mn2 N10 C20 -72.8(3) . . . . ?
N40 Mn2 N10 C20 13.5(4) . . . . ?
N9 Mn2 N10 C20 1.2(3) . . . . ?
N7 Mn2 N10 C20 -136.1(3) . . . . ?
N2 Mn2 N10 C20 172.9(3) . . . . ?
C20 N10 C21 C2 -176.5(3) . . . . ?
Mn2 N10 C21 C2 3.2(5) . . . . ?
N2 C2 C21 N10 6.7(5) . . . . ?
C3 C2 C21 N10 -177.8(4) . . . . ?
N8 Mn2 N200 C200 10.5(15) . . . . ?
N10 Mn2 N200 C200 -62.0(12) . . . . ?
N40 Mn2 N200 C200 82.4(12) . . . . ?
N9 Mn2 N200 C200 10.2(12) . . . . ?
N7 Mn2 N200 C200 165.2(12) . . . . ?
N2 Mn2 N200 C200 -131.3(13) . . . . ?
Mn2 N200 C200 C201 78(10) . . . . ?
