#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213913.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_7213913
loop_
_publ_author_name
'Chang, Xin-Hong'
'Qin, Jian-Hua'
'Han, Min-Le'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 Exploring the structural diversities and magnetic properties of
 copper(ii) and manganese(ii) complexes based on 5-methoxyisophthalate and
 flexible bis(imidazole) ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              870
_journal_paper_doi               10.1039/c3ce41641k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C44 H46 Mn3 N4 O26'
_chemical_formula_weight         1211.67
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.416(8)
_cell_angle_beta                 104.173(8)
_cell_angle_gamma                104.323(9)
_cell_formula_units_Z            2
_cell_length_a                   9.846(7)
_cell_length_b                   14.108(10)
_cell_length_c                   19.466(14)
_cell_measurement_reflns_used    2564
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.41
_cell_volume                     2488(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16526
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8851
_exptl_absorpt_correction_T_min  0.7989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0440
_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)+(0.0438P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                5622
_reflns_number_total             8908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41641k.txt
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7213913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mn1 Mn 1.0000 0.5000 0.5000 0.02499(19) Uani 1 2 d S
Mn2 Mn 0.89761(5) 0.49349(4) 0.31488(3) 0.02361(14) Uani 1 1 d .
Mn3 Mn 1.13283(5) 1.00558(4) 0.18259(3) 0.02459(15) Uani 1 1 d .
Mn4 Mn 1.0000 1.0000 0.0000 0.02280(19) Uani 1 2 d S
O1 O 0.7926(3) 0.4519(2) 0.41087(14) 0.0402(7) Uani 1 1 d .
O2 O 0.6669(3) 0.5029(2) 0.32131(14) 0.0397(7) Uani 1 1 d .
O3 O 0.1294(3) 0.47410(19) 0.30376(13) 0.0372(7) Uani 1 1 d .
O4 O 0.0690(3) 0.45598(19) 0.40366(13) 0.0357(6) Uani 1 1 d .
O5 O 0.4207(3) 0.2982(2) 0.53754(14) 0.0418(7) Uani 1 1 d .
O6 O 1.0428(3) 0.64759(19) 0.48278(14) 0.0471(8) Uani 1 1 d .
O7 O 1.0017(3) 0.64655(18) 0.36430(13) 0.0351(6) Uani 1 1 d .
O8 O 1.1990(3) 0.95670(18) 0.28295(12) 0.0311(6) Uani 1 1 d .
O9 O 1.2628(3) 1.09884(19) 0.36459(13) 0.0448(7) Uani 1 1 d .
O10 O 1.4009(3) 0.9904(2) 0.60111(13) 0.0434(7) Uani 1 1 d .
O11 O 1.0223(3) 0.85212(18) 0.13917(13) 0.0378(7) Uani 1 1 d .
O12 O 0.9666(3) 0.85540(18) 0.02135(13) 0.0396(7) Uani 1 1 d .
O13 O 0.8668(3) 0.53404(18) 0.21291(12) 0.0337(6) Uani 1 1 d .
O14 O 0.8023(4) 0.3924(2) 0.13167(14) 0.0552(9) Uani 1 1 d .
O15 O 0.5889(3) 0.5180(2) -0.09475(14) 0.0504(8) Uani 1 1 d .
O16 O 0.8851(3) 1.0247(2) 0.19921(13) 0.0400(7) Uani 1 1 d .
O17 O 0.9678(2) 1.05115(17) 0.10602(12) 0.0278(6) Uani 1 1 d .
O18 O 0.3429(3) 1.0087(2) 0.16221(15) 0.0460(7) Uani 1 1 d .
O19 O 0.2298(3) 1.0501(2) 0.06246(15) 0.0482(8) Uani 1 1 d .
O20 O 0.6287(3) 1.2333(2) -0.02763(13) 0.0391(7) Uani 1 1 d .
O21 O 0.9109(3) 0.85547(19) 0.55154(14) 0.0474(7) Uani 1 1 d .
H1W H 0.8409 0.8592 0.5690 0.071 Uiso 1 1 d R
H2W H 0.9656 0.8356 0.5841 0.071 Uiso 1 1 d R
O22 O 0.0965(4) 0.3122(3) 0.19117(17) 0.0816(11) Uani 1 1 d .
H3W H 0.0745 0.3579 0.2152 0.122 Uiso 1 1 d R
H4W H 0.1736 0.3356 0.1791 0.122 Uiso 1 1 d R
O23 O 0.5218(3) 0.2438(3) 0.24880(19) 0.1031(14) Uani 1 1 d .
H5W H 0.5283 0.1849 0.2385 0.155 Uiso 1 1 d R
H6W H 0.4409 0.2477 0.2553 0.155 Uiso 1 1 d R
O24 O 0.9380(4) 0.1945(3) 0.32370(18) 0.0807(11) Uani 1 1 d .
H7W H 0.9171 0.2384 0.3004 0.121 Uiso 1 1 d R
H8W H 0.9229 0.1466 0.2888 0.121 Uiso 1 1 d R
O25 O 0.8025(3) 0.33481(17) 0.25705(13) 0.0369(6) Uani 1 1 d .
H9W H 0.7935 0.3312 0.2122 0.055 Uiso 1 1 d R
H10W H 0.7151 0.3145 0.2591 0.055 Uiso 1 1 d R
O26 O 1.2197(3) 1.16450(18) 0.23860(13) 0.0425(7) Uani 1 1 d .
H11W H 1.2389 1.1684 0.2841 0.064 Uiso 1 1 d R
H12W H 1.1750 1.2075 0.2283 0.064 Uiso 1 1 d R
N1 N 0.2839(4) 0.7908(3) 0.24392(18) 0.0427(9) Uani 1 1 d .
N2 N 0.4397(3) 0.7306(3) 0.20380(17) 0.0396(8) Uani 1 1 d .
N3 N 0.7472(3) 0.7766(3) 0.29348(17) 0.0373(8) Uani 1 1 d .
N4 N 0.8195(3) 0.8364(3) 0.40902(18) 0.0411(8) Uani 1 1 d .
C1 C 0.6739(4) 0.4642(3) 0.3762(2) 0.0295(9) Uani 1 1 d .
C2 C 0.5402(3) 0.4293(3) 0.40045(18) 0.0254(8) Uani 1 1 d .
C3 C 0.5467(4) 0.3774(3) 0.45671(19) 0.0302(9) Uani 1 1 d .
H3 H 0.6321 0.3617 0.4772 0.036 Uiso 1 1 calc R
C4 C 0.4265(4) 0.3490(3) 0.48226(19) 0.0298(9) Uani 1 1 d .
C5 C 0.2995(4) 0.3747(3) 0.45217(18) 0.0293(9) Uani 1 1 d .
H5 H 0.2198 0.3580 0.4705 0.035 Uiso 1 1 calc R
C6 C 0.2918(4) 0.4246(3) 0.39545(18) 0.0254(8) Uani 1 1 d .
C7 C 0.4117(3) 0.4505(3) 0.36863(18) 0.0259(8) Uani 1 1 d .
H7 H 0.4057 0.4820 0.3293 0.031 Uiso 1 1 calc R
C8 C 0.1565(4) 0.4534(3) 0.36544(19) 0.0262(8) Uani 1 1 d .
C9 C 0.5458(4) 0.2687(3) 0.5690(2) 0.0447(11) Uani 1 1 d .
H9A H 0.5665 0.2269 0.5323 0.067 Uiso 1 1 calc R
H9B H 0.5272 0.2324 0.6058 0.067 Uiso 1 1 calc R
H9C H 0.6282 0.3269 0.5901 0.067 Uiso 1 1 calc R
C10 C 1.0572(4) 0.6880(3) 0.4299(2) 0.0277(8) Uani 1 1 d .
C11 C 1.1482(4) 0.7946(3) 0.44711(18) 0.0249(8) Uani 1 1 d .
C12 C 1.2280(4) 0.8414(3) 0.51868(18) 0.0288(9) Uani 1 1 d .
H12 H 1.2236 0.8067 0.5560 0.035 Uiso 1 1 calc R
C13 C 1.3139(4) 0.9400(3) 0.53343(19) 0.0312(9) Uani 1 1 d .
C14 C 1.3152(4) 0.9930(3) 0.47822(19) 0.0319(9) Uani 1 1 d .
H14 H 1.3694 1.0599 0.4888 0.038 Uiso 1 1 calc R
C15 C 1.2363(4) 0.9470(3) 0.40717(19) 0.0275(8) Uani 1 1 d .
C16 C 1.1546(4) 0.8470(3) 0.39162(18) 0.0247(8) Uani 1 1 d .
H16 H 1.1041 0.8152 0.3440 0.030 Uiso 1 1 calc R
C17 C 1.2340(4) 1.0060(3) 0.3479(2) 0.0294(9) Uani 1 1 d .
C18 C 1.4113(5) 0.9335(3) 0.6571(2) 0.0555(13) Uani 1 1 d .
H18A H 1.3185 0.9138 0.6669 0.083 Uiso 1 1 calc R
H18B H 1.4843 0.9735 0.7003 0.083 Uiso 1 1 calc R
H18C H 1.4382 0.8751 0.6418 0.083 Uiso 1 1 calc R
C19 C 0.8266(4) 0.4843(3) 0.14922(19) 0.0307(9) Uani 1 1 d .
C20 C 0.8080(4) 0.5451(3) 0.09086(18) 0.0292(9) Uani 1 1 d .
C21 C 0.8880(4) 0.6461(3) 0.10699(19) 0.0281(8) Uani 1 1 d .
H21 H 0.9529 0.6740 0.1528 0.034 Uiso 1 1 calc R
C22 C 0.8721(4) 0.7050(3) 0.05583(18) 0.0264(8) Uani 1 1 d .
C23 C 0.7737(4) 0.6639(3) -0.01324(19) 0.0337(9) Uani 1 1 d .
H23 H 0.7640 0.7028 -0.0482 0.040 Uiso 1 1 calc R
C24 C 0.6903(4) 0.5638(3) -0.02901(19) 0.0357(10) Uani 1 1 d .
C25 C 0.7083(4) 0.5047(3) 0.02256(19) 0.0361(10) Uani 1 1 d .
H25A H 0.6535 0.4379 0.0114 0.043 Uiso 1 1 calc R
C26 C 0.9590(4) 0.8120(3) 0.0731(2) 0.0271(8) Uani 1 1 d .
C27 C 0.5512(5) 0.5822(3) -0.1432(2) 0.0614(14) Uani 1 1 d .
H27A H 0.5200 0.6331 -0.1191 0.092 Uiso 1 1 calc R
H27B H 0.4733 0.5436 -0.1850 0.092 Uiso 1 1 calc R
H27C H 0.6352 0.6129 -0.1578 0.092 Uiso 1 1 calc R
C28 C 0.8700(4) 1.0497(3) 0.13914(19) 0.0258(8) Uani 1 1 d .
C29 C 0.7393(3) 1.0820(3) 0.10532(18) 0.0244(8) Uani 1 1 d .
C30 C 0.7495(4) 1.1418(2) 0.05409(18) 0.0247(8) Uani 1 1 d .
H30 H 0.8362 1.1618 0.0418 0.030 Uiso 1 1 calc R
C31 C 0.6288(4) 1.1714(3) 0.02152(18) 0.0276(8) Uani 1 1 d .
C32 C 0.4964(4) 1.1372(3) 0.03725(19) 0.0308(9) Uani 1 1 d .
H32 H 0.4147 1.1548 0.0137 0.037 Uiso 1 1 calc R
C33 C 0.4863(4) 1.0773(3) 0.08779(19) 0.0278(8) Uani 1 1 d .
C34 C 0.6100(3) 1.0518(3) 0.12318(18) 0.0275(8) Uani 1 1 d .
H34 H 0.6052 1.0144 0.1589 0.033 Uiso 1 1 calc R
C35 C 0.7683(4) 1.2779(3) -0.0379(2) 0.0422(10) Uani 1 1 d .
H35A H 0.8384 1.3094 0.0082 0.063 Uiso 1 1 calc R
H35B H 0.7593 1.3269 -0.0674 0.063 Uiso 1 1 calc R
H35C H 0.8005 1.2272 -0.0615 0.063 Uiso 1 1 calc R
C36 C 0.3433(4) 1.0421(3) 0.1051(2) 0.0336(9) Uani 1 1 d .
C37 C 0.2517(5) 0.6910(3) 0.2475(2) 0.0451(11) Uani 1 1 d .
H37 H 0.1770 0.6560 0.2640 0.054 Uiso 1 1 calc R
C38 C 0.3480(5) 0.6535(3) 0.2229(2) 0.0487(11) Uani 1 1 d .
H38 H 0.3521 0.5880 0.2193 0.058 Uiso 1 1 calc R
C39 C 0.3971(4) 0.8118(3) 0.2177(2) 0.0410(10) Uani 1 1 d .
H39 H 0.4409 0.8744 0.2100 0.049 Uiso 1 1 calc R
C40 C 0.5613(5) 0.7255(4) 0.1731(2) 0.0532(12) Uani 1 1 d .
H40A H 0.5988 0.7887 0.1600 0.064 Uiso 1 1 calc R
H40B H 0.5246 0.6741 0.1294 0.064 Uiso 1 1 calc R
C41 C 0.6861(5) 0.7026(3) 0.2258(2) 0.0547(13) Uani 1 1 d .
H41A H 0.6503 0.6372 0.2364 0.066 Uiso 1 1 calc R
H41B H 0.7630 0.7004 0.2031 0.066 Uiso 1 1 calc R
C42 C 0.8115(4) 0.8776(3) 0.3027(3) 0.0483(12) Uani 1 1 d .
H42 H 0.8219 0.9136 0.2666 0.058 Uiso 1 1 calc R
C43 C 0.8564(4) 0.9137(3) 0.3744(3) 0.0487(11) Uani 1 1 d .
H43 H 0.9045 0.9800 0.3969 0.058 Uiso 1 1 calc R
C44 C 0.7551(4) 0.7550(3) 0.3584(2) 0.0384(10) Uani 1 1 d .
H44 H 0.7201 0.6914 0.3669 0.046 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'
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
O6 Mn1 O6 180.000(1) . 2_766
O6 Mn1 O4 90.77(10) . 2_666
O6 Mn1 O4 89.23(10) 2_766 2_666
O6 Mn1 O4 89.23(10) . 1_655
O6 Mn1 O4 90.77(10) 2_766 1_655
O4 Mn1 O4 180.00(6) 2_666 1_655
O6 Mn1 O1 88.50(10) . 2_766
O6 Mn1 O1 91.50(10) 2_766 2_766
O4 Mn1 O1 76.61(10) 2_666 2_766
O4 Mn1 O1 103.39(10) 1_655 2_766
O6 Mn1 O1 91.50(10) . .
O6 Mn1 O1 88.50(10) 2_766 .
O4 Mn1 O1 103.39(10) 2_666 .
O4 Mn1 O1 76.61(10) 1_655 .
O1 Mn1 O1 180.0 2_766 .
O13 Mn2 O7 88.93(10) . .
O13 Mn2 O25 87.88(10) . .
O7 Mn2 O25 174.81(10) . .
O13 Mn2 O4 141.84(9) . 1_655
O7 Mn2 O4 87.27(10) . 1_655
O25 Mn2 O4 92.72(10) . 1_655
O13 Mn2 O2 92.56(9) . .
O7 Mn2 O2 93.33(10) . .
O25 Mn2 O2 90.90(10) . .
O4 Mn2 O2 125.56(9) 1_655 .
O13 Mn2 O1 147.22(10) . .
O7 Mn2 O1 95.62(10) . .
O25 Mn2 O1 89.27(10) . .
O4 Mn2 O1 70.91(9) 1_655 .
O2 Mn2 O1 54.84(9) . .
O13 Mn2 O3 86.91(9) . 1_655
O7 Mn2 O3 89.97(10) . 1_655
O25 Mn2 O3 85.77(9) . 1_655
O4 Mn2 O3 55.15(9) 1_655 1_655
O2 Mn2 O3 176.65(9) . 1_655
O1 Mn2 O3 125.42(8) . 1_655
O11 Mn3 O8 84.71(10) . .
O11 Mn3 O18 98.37(11) . 1_655
O8 Mn3 O18 91.02(10) . 1_655
O11 Mn3 O17 91.72(10) . .
O8 Mn3 O17 148.92(9) . .
O18 Mn3 O17 120.02(10) 1_655 .
O11 Mn3 O26 169.97(10) . .
O8 Mn3 O26 91.50(10) . .
O18 Mn3 O26 90.97(10) 1_655 .
O17 Mn3 O26 86.73(10) . .
O12 Mn4 O12 180.0 2_775 .
O12 Mn4 O19 85.84(11) 2_775 1_655
O12 Mn4 O19 94.16(11) . 1_655
O12 Mn4 O19 94.16(11) 2_775 2_675
O12 Mn4 O19 85.84(11) . 2_675
O19 Mn4 O19 180.0 1_655 2_675
O12 Mn4 O17 91.13(10) 2_775 .
O12 Mn4 O17 88.87(10) . .
O19 Mn4 O17 82.84(10) 1_655 .
O19 Mn4 O17 97.16(10) 2_675 .
O12 Mn4 O17 88.87(10) 2_775 2_775
O12 Mn4 O17 91.13(10) . 2_775
O19 Mn4 O17 97.16(10) 1_655 2_775
O19 Mn4 O17 82.84(10) 2_675 2_775
O17 Mn4 O17 180.00(5) . 2_775
C1 O1 Mn1 152.1(3) . .
C1 O1 Mn2 89.9(2) . .
Mn1 O1 Mn2 97.25(10) . .
C1 O2 Mn2 93.4(2) . .
C8 O3 Mn2 89.8(2) . 1_455
C8 O4 Mn1 157.0(2) . 1_455
C8 O4 Mn2 94.2(2) . 1_455
Mn1 O4 Mn2 100.33(10) 1_455 1_455
C4 O5 C9 117.4(3) . .
C10 O6 Mn1 135.0(2) . .
C10 O7 Mn2 130.4(2) . .
C17 O8 Mn3 128.8(2) . .
C13 O10 C18 116.6(3) . .
C26 O11 Mn3 126.8(2) . .
C26 O12 Mn4 139.3(2) . .
C19 O13 Mn2 133.0(2) . .
C24 O15 C27 116.5(3) . .
C28 O17 Mn3 101.9(2) . .
C28 O17 Mn4 143.1(2) . .
Mn3 O17 Mn4 102.79(10) . .
C36 O18 Mn3 107.3(2) . 1_455
C36 O19 Mn4 154.7(3) . 1_455
C31 O20 C35 116.0(3) . .
H1W O21 H2W 102.4 . .
H3W O22 H4W 111.4 . .
H5W O23 H6W 115.7 . .
H7W O24 H8W 100.2 . .
Mn2 O25 H9W 109.6 . .
Mn2 O25 H10W 108.5 . .
H9W O25 H10W 104.1 . .
Mn3 O26 H11W 109.6 . .
Mn3 O26 H12W 122.6 . .
H11W O26 H12W 107.2 . .
C39 N1 C37 107.6(3) . .
C39 N2 C38 107.1(4) . .
C39 N2 C40 125.5(4) . .
C38 N2 C40 127.4(4) . .
C44 N3 C42 107.9(3) . .
C44 N3 C41 124.2(4) . .
C42 N3 C41 127.8(4) . .
C44 N4 C43 106.8(4) . .
O2 C1 O1 120.8(3) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 118.9(3) . .
C7 C2 C3 119.9(3) . .
C7 C2 C1 120.7(3) . .
C3 C2 C1 119.3(3) . .
C4 C3 C2 120.2(3) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
O5 C4 C3 125.2(3) . .
O5 C4 C5 115.2(3) . .
C3 C4 C5 119.6(3) . .
C6 C5 C4 120.4(3) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 119.7(3) . .
C5 C6 C8 119.4(3) . .
C7 C6 C8 120.8(3) . .
C2 C7 C6 120.1(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O3 C8 O4 120.8(3) . .
O3 C8 C6 120.6(3) . .
O4 C8 C6 118.6(3) . .
O5 C9 H9A 109.5 . .
O5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O7 C10 O6 125.7(3) . .
O7 C10 C11 117.4(3) . .
O6 C10 C11 116.8(3) . .
C16 C11 C12 120.1(3) . .
C16 C11 C10 119.7(3) . .
C12 C11 C10 120.3(3) . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
O10 C13 C14 116.2(3) . .
O10 C13 C12 123.5(3) . .
C14 C13 C12 120.2(3) . .
C13 C14 C15 120.5(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 119.5(3) . .
C14 C15 C17 120.2(3) . .
C16 C15 C17 120.2(3) . .
C11 C16 C15 120.2(3) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
O9 C17 O8 124.2(3) . .
O9 C17 C15 118.5(3) . .
O8 C17 C15 117.2(3) . .
O10 C18 H18A 109.5 . .
O10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O14 C19 O13 125.8(3) . .
O14 C19 C20 119.3(3) . .
O13 C19 C20 114.9(3) . .
C25 C20 C21 119.0(3) . .
C25 C20 C19 121.9(3) . .
C21 C20 C19 119.0(3) . .
C22 C21 C20 121.0(3) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 120.0(3) . .
C21 C22 C26 120.7(3) . .
C23 C22 C26 119.4(3) . .
C24 C23 C22 119.3(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
O15 C24 C25 116.5(3) . .
O15 C24 C23 123.2(3) . .
C25 C24 C23 120.3(3) . .
C24 C25 C20 120.4(3) . .
C24 C25 H25A 119.8 . .
C20 C25 H25A 119.8 . .
O12 C26 O11 124.8(3) . .
O12 C26 C22 117.8(3) . .
O11 C26 C22 117.5(3) . .
O15 C27 H27A 109.5 . .
O15 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
O15 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O16 C28 O17 120.8(3) . .
O16 C28 C29 120.7(3) . .
O17 C28 C29 118.5(3) . .
C34 C29 C30 120.2(3) . .
C34 C29 C28 121.1(3) . .
C30 C29 C28 118.7(3) . .
C31 C30 C29 119.4(3) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
O20 C31 C30 124.1(3) . .
O20 C31 C32 115.6(3) . .
C30 C31 C32 120.2(3) . .
C33 C32 C31 120.2(3) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 119.4(3) . .
C32 C33 C36 119.6(3) . .
C34 C33 C36 120.9(3) . .
C29 C34 C33 120.4(3) . .
C29 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
O20 C35 H35A 109.5 . .
O20 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
O20 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O19 C36 O18 123.0(4) . .
O19 C36 C33 117.9(4) . .
O18 C36 C33 119.1(3) . .
C38 C37 N1 107.6(4) . .
C38 C37 H37 126.2 . .
N1 C37 H37 126.2 . .
C37 C38 N2 107.4(4) . .
C37 C38 H38 126.3 . .
N2 C38 H38 126.3 . .
N1 C39 N2 110.3(4) . .
N1 C39 H39 124.9 . .
N2 C39 H39 124.9 . .
N2 C40 C41 112.5(3) . .
N2 C40 H40A 109.1 . .
C41 C40 H40A 109.1 . .
N2 C40 H40B 109.1 . .
C41 C40 H40B 109.1 . .
H40A C40 H40B 107.8 . .
N3 C41 C40 112.5(3) . .
N3 C41 H41A 109.1 . .
C40 C41 H41A 109.1 . .
N3 C41 H41B 109.1 . .
C40 C41 H41B 109.1 . .
H41A C41 H41B 107.8 . .
C43 C42 N3 106.2(4) . .
C43 C42 H42 126.9 . .
N3 C42 H42 126.9 . .
C42 C43 N4 108.7(4) . .
C42 C43 H43 125.6 . .
N4 C43 H43 125.6 . .
N4 C44 N3 110.4(4) . .
N4 C44 H44 124.8 . .
N3 C44 H44 124.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.107(3) .
Mn1 O6 2.107(3) 2_766
Mn1 O4 2.213(3) 2_666
Mn1 O4 2.213(3) 1_655
Mn1 O1 2.217(3) 2_766
Mn1 O1 2.217(3) .
Mn2 O13 2.108(3) .
Mn2 O7 2.127(3) .
Mn2 O25 2.225(3) .
Mn2 O4 2.316(3) 1_655
Mn2 O2 2.341(3) .
Mn2 O1 2.415(3) .
Mn2 O3 2.422(3) 1_655
Mn3 O11 2.121(3) .
Mn3 O8 2.160(3) .
Mn3 O18 2.190(3) 1_655
Mn3 O17 2.203(2) .
Mn3 O26 2.216(3) .
Mn4 O12 2.097(3) 2_775
Mn4 O12 2.097(3) .
Mn4 O19 2.177(3) 1_655
Mn4 O19 2.177(3) 2_675
Mn4 O17 2.220(3) .
Mn4 O17 2.220(3) 2_775
O1 C1 1.263(4) .
O2 C1 1.257(4) .
O3 C8 1.253(4) .
O3 Mn2 2.422(3) 1_455
O4 C8 1.273(4) .
O4 Mn1 2.213(3) 1_455
O4 Mn2 2.316(3) 1_455
O5 C4 1.372(4) .
O5 C9 1.420(4) .
O6 C10 1.260(4) .
O7 C10 1.257(4) .
O8 C17 1.281(4) .
O9 C17 1.250(4) .
O10 C13 1.371(4) .
O10 C18 1.434(5) .
O11 C26 1.269(4) .
O12 C26 1.252(4) .
O13 C19 1.258(4) .
O14 C19 1.243(4) .
O15 C24 1.376(4) .
O15 C27 1.436(5) .
O16 C28 1.250(4) .
O17 C28 1.281(4) .
O18 C36 1.262(4) .
O18 Mn3 2.190(3) 1_455
O19 C36 1.257(4) .
O19 Mn4 2.177(3) 1_455
O20 C31 1.376(4) .
O20 C35 1.437(4) .
O21 H1W 0.8500 .
O21 H2W 0.8500 .
O22 H3W 0.8501 .
O22 H4W 0.8500 .
O23 H5W 0.8500 .
O23 H6W 0.8500 .
O24 H7W 0.8500 .
O24 H8W 0.8499 .
O25 H9W 0.8500 .
O25 H10W 0.8500 .
O26 H11W 0.8501 .
O26 H12W 0.8500 .
N1 C39 1.321(5) .
N1 C37 1.379(5) .
N2 C39 1.333(5) .
N2 C38 1.385(5) .
N2 C40 1.476(5) .
N3 C44 1.326(4) .
N3 C42 1.377(5) .
N3 C41 1.461(5) .
N4 C44 1.316(5) .
N4 C43 1.374(5) .
C1 C2 1.497(5) .
C2 C7 1.387(4) .
C2 C3 1.392(5) .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.400(5) .
C5 C6 1.381(5) .
C5 H5 0.9300 .
C6 C7 1.392(5) .
C6 C8 1.493(5) .
C7 H7 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.495(5) .
C11 C16 1.391(5) .
C11 C12 1.401(5) .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 C14 1.387(5) .
C14 C15 1.389(5) .
C14 H14 0.9300 .
C15 C16 1.392(5) .
C15 C17 1.506(5) .
C16 H16 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.512(5) .
C20 C25 1.394(5) .
C20 C21 1.400(5) .
C21 C22 1.381(5) .
C21 H21 0.9300 .
C22 C23 1.402(5) .
C22 C26 1.488(5) .
C23 C24 1.398(5) .
C23 H23 0.9300 .
C24 C25 1.391(5) .
C25 H25A 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.499(5) .
C29 C34 1.383(5) .
C29 C30 1.393(4) .
C30 C31 1.390(4) .
C30 H30 0.9300 .
C31 C32 1.396(5) .
C32 C33 1.384(5) .
C32 H32 0.9300 .
C33 C34 1.399(5) .
C33 C36 1.508(5) .
C34 H34 0.9300 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C37 C38 1.347(5) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 H39 0.9300 .
C40 C41 1.527(5) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.344(6) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 H44 0.9300 .
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
O26 H12W O22 0.85 1.97 2.804(4) 168.3 1_665
O26 H11W O9 0.85 1.95 2.706(4) 147.5 .
O25 H10W O23 0.85 1.87 2.700(4) 166.7 .
O25 H9W O14 0.85 1.89 2.670(4) 151.1 .
O24 H8W O16 0.85 2.17 3.025(5) 179.7 1_545
O24 H7W O25 0.85 2.10 2.916(4) 160.0 .
O23 H6W O26 0.85 2.13 2.854(4) 143.5 1_445
O22 H3W O3 0.85 2.08 2.850(4) 150.2 .
O21 H2W O24 0.85 1.97 2.792(4) 163.7 2_766
O21 H1W O9 0.85 1.95 2.766(4) 159.9 2_776
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
O6 Mn1 O1 C1 -43.5(5) .
O6 Mn1 O1 C1 136.5(5) 2_766
O4 Mn1 O1 C1 47.7(5) 2_666
O4 Mn1 O1 C1 -132.3(5) 1_655
O1 Mn1 O1 C1 -163(100) 2_766
O6 Mn1 O1 Mn2 60.14(11) .
O6 Mn1 O1 Mn2 -119.86(11) 2_766
O4 Mn1 O1 Mn2 151.29(9) 2_666
O4 Mn1 O1 Mn2 -28.71(9) 1_655
O1 Mn1 O1 Mn2 -59(100) 2_766
O13 Mn2 O1 C1 -0.8(3) .
O7 Mn2 O1 C1 96.0(2) .
O25 Mn2 O1 C1 -85.7(2) .
O4 Mn2 O1 C1 -178.8(2) 1_655
O2 Mn2 O1 C1 5.9(2) .
O3 Mn2 O1 C1 -170.0(2) 1_655
O13 Mn2 O1 Mn1 -153.72(14) .
O7 Mn2 O1 Mn1 -56.94(11) .
O25 Mn2 O1 Mn1 121.33(10) .
O4 Mn2 O1 Mn1 28.20(9) 1_655
O2 Mn2 O1 Mn1 -147.05(15) .
O3 Mn2 O1 Mn1 37.04(14) 1_655
O13 Mn2 O2 C1 170.4(2) .
O7 Mn2 O2 C1 -100.5(2) .
O25 Mn2 O2 C1 82.5(2) .
O4 Mn2 O2 C1 -11.5(3) 1_655
O1 Mn2 O2 C1 -6.0(2) .
O3 Mn2 O2 C1 89.7(15) 1_655
O6 Mn1 O6 C10 133(100) 2_766
O4 Mn1 O6 C10 -161.1(4) 2_666
O4 Mn1 O6 C10 18.9(4) 1_655
O1 Mn1 O6 C10 122.3(4) 2_766
O1 Mn1 O6 C10 -57.7(4) .
O13 Mn2 O7 C10 -179.5(3) .
O25 Mn2 O7 C10 -127.5(10) .
O4 Mn2 O7 C10 -37.5(3) 1_655
O2 Mn2 O7 C10 88.0(3) .
O1 Mn2 O7 C10 33.0(3) .
O3 Mn2 O7 C10 -92.6(3) 1_655
O11 Mn3 O8 C17 -154.0(3) .
O18 Mn3 O8 C17 107.7(3) 1_655
O17 Mn3 O8 C17 -69.5(4) .
O26 Mn3 O8 C17 16.7(3) .
O8 Mn3 O11 C26 -172.3(3) .
O18 Mn3 O11 C26 -82.0(3) 1_655
O17 Mn3 O11 C26 38.7(3) .
O26 Mn3 O11 C26 119.6(6) .
O12 Mn4 O12 C26 -162(30) 2_775
O19 Mn4 O12 C26 70.3(4) 1_655
O19 Mn4 O12 C26 -109.7(4) 2_675
O17 Mn4 O12 C26 -12.4(4) .
O17 Mn4 O12 C26 167.6(4) 2_775
O7 Mn2 O13 C19 169.0(3) .
O25 Mn2 O13 C19 -6.9(3) .
O4 Mn2 O13 C19 84.8(4) 1_655
O2 Mn2 O13 C19 -97.7(3) .
O1 Mn2 O13 C19 -92.2(4) .
O3 Mn2 O13 C19 79.0(3) 1_655
O11 Mn3 O17 C28 85.8(2) .
O8 Mn3 O17 C28 3.2(3) .
O18 Mn3 O17 C28 -173.5(2) 1_655
O26 Mn3 O17 C28 -84.2(2) .
O11 Mn3 O17 Mn4 -66.53(11) .
O8 Mn3 O17 Mn4 -149.13(14) .
O18 Mn3 O17 Mn4 34.17(14) 1_655
O26 Mn3 O17 Mn4 123.39(10) .
O12 Mn4 O17 C28 105.0(4) 2_775
O12 Mn4 O17 C28 -75.0(4) .
O19 Mn4 O17 C28 -169.4(4) 1_655
O19 Mn4 O17 C28 10.6(4) 2_675
O17 Mn4 O17 C28 -88(100) 2_775
O12 Mn4 O17 Mn3 -124.11(11) 2_775
O12 Mn4 O17 Mn3 55.89(11) .
O19 Mn4 O17 Mn3 -38.44(11) 1_655
O19 Mn4 O17 Mn3 141.56(11) 2_675
O17 Mn4 O17 Mn3 43(100) 2_775
Mn2 O2 C1 O1 10.9(4) .
Mn2 O2 C1 C2 -167.5(3) .
Mn1 O1 C1 O2 94.8(6) .
Mn2 O1 C1 O2 -10.5(4) .
Mn1 O1 C1 C2 -86.8(6) .
Mn2 O1 C1 C2 167.9(3) .
O2 C1 C2 C7 -8.2(5) .
O1 C1 C2 C7 173.4(3) .
O2 C1 C2 C3 173.4(3) .
O1 C1 C2 C3 -5.0(5) .
C7 C2 C3 C4 -1.7(5) .
C1 C2 C3 C4 176.7(3) .
C9 O5 C4 C3 -2.9(6) .
C9 O5 C4 C5 178.8(3) .
C2 C3 C4 O5 -179.6(3) .
C2 C3 C4 C5 -1.3(6) .
O5 C4 C5 C6 -179.0(3) .
C3 C4 C5 C6 2.5(6) .
C4 C5 C6 C7 -0.7(5) .
C4 C5 C6 C8 -178.5(3) .
C3 C2 C7 C6 3.5(5) .
C1 C2 C7 C6 -174.9(3) .
C5 C6 C7 C2 -2.3(5) .
C8 C6 C7 C2 175.5(3) .
Mn2 O3 C8 O4 -3.3(3) 1_455
Mn2 O3 C8 C6 176.3(3) 1_455
Mn1 O4 C8 O3 -125.9(5) 1_455
Mn2 O4 C8 O3 3.4(4) 1_455
Mn1 O4 C8 C6 54.5(7) 1_455
Mn2 O4 C8 C6 -176.2(3) 1_455
C5 C6 C8 O3 -161.0(3) .
C7 C6 C8 O3 21.2(5) .
C5 C6 C8 O4 18.6(5) .
C7 C6 C8 O4 -159.2(3) .
Mn2 O7 C10 O6 -11.9(6) .
Mn2 O7 C10 C11 168.3(2) .
Mn1 O6 C10 O7 26.1(6) .
Mn1 O6 C10 C11 -154.1(3) .
O7 C10 C11 C16 7.4(5) .
O6 C10 C11 C16 -172.5(3) .
O7 C10 C11 C12 -172.0(3) .
O6 C10 C11 C12 8.2(5) .
C16 C11 C12 C13 -0.4(5) .
C10 C11 C12 C13 178.9(3) .
C18 O10 C13 C14 -174.1(3) .
C18 O10 C13 C12 5.6(5) .
C11 C12 C13 O10 -176.8(3) .
C11 C12 C13 C14 2.9(5) .
O10 C13 C14 C15 176.8(3) .
C12 C13 C14 C15 -2.9(5) .
C13 C14 C15 C16 0.4(5) .
C13 C14 C15 C17 177.9(3) .
C12 C11 C16 C15 -2.1(5) .
C10 C11 C16 C15 178.5(3) .
C14 C15 C16 C11 2.1(5) .
C17 C15 C16 C11 -175.3(3) .
Mn3 O8 C17 O9 -14.5(5) .
Mn3 O8 C17 C15 163.9(2) .
C14 C15 C17 O9 -22.1(5) .
C16 C15 C17 O9 155.4(3) .
C14 C15 C17 O8 159.5(3) .
C16 C15 C17 O8 -23.1(5) .
Mn2 O13 C19 O14 -4.7(6) .
Mn2 O13 C19 C20 175.3(2) .
O14 C19 C20 C25 29.1(5) .
O13 C19 C20 C25 -150.9(4) .
O14 C19 C20 C21 -154.1(4) .
O13 C19 C20 C21 25.9(5) .
C25 C20 C21 C22 -1.7(5) .
C19 C20 C21 C22 -178.6(3) .
C20 C21 C22 C23 0.5(5) .
C20 C21 C22 C26 -179.2(3) .
C21 C22 C23 C24 1.3(5) .
C26 C22 C23 C24 -179.0(3) .
C27 O15 C24 C25 169.3(4) .
C27 O15 C24 C23 -11.3(6) .
C22 C23 C24 O15 178.5(3) .
C22 C23 C24 C25 -2.1(6) .
O15 C24 C25 C20 -179.6(3) .
C23 C24 C25 C20 0.9(6) .
C21 C20 C25 C24 0.9(6) .
C19 C20 C25 C24 177.7(4) .
Mn4 O12 C26 O11 -27.2(6) .
Mn4 O12 C26 C22 154.1(3) .
Mn3 O11 C26 O12 8.9(5) .
Mn3 O11 C26 C22 -172.4(2) .
C21 C22 C26 O12 163.7(3) .
C23 C22 C26 O12 -16.0(5) .
C21 C22 C26 O11 -15.1(5) .
C23 C22 C26 O11 165.2(3) .
Mn3 O17 C28 O16 -1.1(4) .
Mn4 O17 C28 O16 130.1(3) .
Mn3 O17 C28 C29 177.0(3) .
Mn4 O17 C28 C29 -51.8(5) .
O16 C28 C29 C34 -24.1(5) .
O17 C28 C29 C34 157.8(3) .
O16 C28 C29 C30 157.2(3) .
O17 C28 C29 C30 -20.9(5) .
C34 C29 C30 C31 0.5(5) .
C28 C29 C30 C31 179.2(3) .
C35 O20 C31 C30 -7.6(5) .
C35 O20 C31 C32 173.2(3) .
C29 C30 C31 O20 177.5(3) .
C29 C30 C31 C32 -3.3(5) .
O20 C31 C32 C33 -177.9(3) .
C30 C31 C32 C33 2.9(5) .
C31 C32 C33 C34 0.4(5) .
C31 C32 C33 C36 179.1(3) .
C30 C29 C34 C33 2.8(5) .
C28 C29 C34 C33 -175.9(3) .
C32 C33 C34 C29 -3.2(5) .
C36 C33 C34 C29 178.1(3) .
Mn4 O19 C36 O18 -42.8(8) 1_455
Mn4 O19 C36 C33 139.0(5) 1_455
Mn3 O18 C36 O19 -13.5(5) 1_455
Mn3 O18 C36 C33 164.6(3) 1_455
C32 C33 C36 O19 15.1(5) .
C34 C33 C36 O19 -166.2(3) .
C32 C33 C36 O18 -163.1(3) .
C34 C33 C36 O18 15.6(5) .
C39 N1 C37 C38 0.0(5) .
N1 C37 C38 N2 -0.2(5) .
C39 N2 C38 C37 0.3(5) .
C40 N2 C38 C37 -179.1(3) .
C37 N1 C39 N2 0.3(4) .
C38 N2 C39 N1 -0.4(4) .
C40 N2 C39 N1 179.1(3) .
C39 N2 C40 C41 115.3(4) .
C38 N2 C40 C41 -65.3(6) .
C44 N3 C41 C40 123.2(4) .
C42 N3 C41 C40 -60.0(6) .
N2 C40 C41 N3 -58.5(5) .
C44 N3 C42 C43 -0.1(4) .
C41 N3 C42 C43 -177.3(4) .
N3 C42 C43 N4 -0.4(5) .
C44 N4 C43 C42 0.8(5) .
C43 N4 C44 N3 -0.9(4) .
C42 N3 C44 N4 0.6(4) .
C41 N3 C44 N4 178.0(3) .
