#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:19:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179963 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/57/7025772.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_7025772
loop_
_publ_author_name
'Xu, Jing-Yuan'
'Xie, Cheng-Zhi'
'Xue, Fei'
'Hao, Lan-Fang'
'Ma, Zhong-Ying'
'Liao, Dai-Zheng'
'Yan, Shi-Ping'
_publ_section_title
;
 Directed assembly and characterization of 1D polymers based on
 [M(II)(BMA)]2+ node (M = Cu, Mn, Ni and Zn; BMA = N,N-bis
 (benzimidazol-2-yl-methyl)amine) with linear bridging dicyanamide and
 terephthalate ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7159
_journal_page_last               7166
_journal_paper_doi               10.1039/c003226c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C30 H31 Cl Mn N11 O7'
_chemical_formula_weight         748.05
_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                 107.061(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.391(4)
_cell_length_b                   30.525(12)
_cell_length_c                   11.492(5)
_cell_measurement_reflns_used    763
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.73
_cell_volume                     3485(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16684
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.517
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.833691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.059
_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     491
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+1.7412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3244
_reflns_number_total             6130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c003226c.txt
_cod_data_source_block           021114a
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7025772
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 1.07009(7) 1.14768(2) 0.32316(6) 0.0413(2) Uani 1 1 d . . .
N1 N 0.9628(4) 1.10760(13) 0.1500(3) 0.0478(11) Uani 1 1 d . . .
N2 N 0.8504(4) 1.16144(12) 0.2845(4) 0.0455(10) Uani 1 1 d . . .
N3 N 0.6551(4) 1.16850(14) 0.1414(4) 0.0562(12) Uani 1 1 d . . .
H3A H 0.5954 1.1662 0.0717 0.067 Uiso 1 1 calc R . .
N4 N 1.2321(4) 1.11565(12) 0.2634(3) 0.0404(10) Uani 1 1 d . . .
N5 N 1.2971(4) 1.08137(14) 0.1212(4) 0.0557(12) Uani 1 1 d . . .
H5A H 1.2915 1.0691 0.0525 0.067 Uiso 1 1 calc R . .
N6 N 1.0928(5) 1.20369(16) 0.2056(5) 0.0783(16) Uani 1 1 d . . .
N7 N 1.2128(6) 1.2509(2) 0.1051(7) 0.148(3) Uani 1 1 d . . .
N8 N 1.1494(5) 1.31586(17) -0.0146(4) 0.0743(15) Uani 1 1 d . . .
C1 C 0.8366(5) 1.12856(18) 0.0834(5) 0.0584(15) Uani 1 1 d . . .
H1A H 0.7728 1.1066 0.0401 0.070 Uiso 1 1 calc R . .
H1B H 0.8521 1.1490 0.0243 0.070 Uiso 1 1 calc R . .
C2 C 0.7810(5) 1.15233(16) 0.1719(5) 0.0450(12) Uani 1 1 d . . .
C3 C 0.6395(5) 1.18949(17) 0.2432(5) 0.0508(13) Uani 1 1 d . . .
C4 C 0.5324(6) 1.2115(2) 0.2625(6) 0.0720(18) Uani 1 1 d . . .
H4 H 0.4515 1.2148 0.2012 0.086 Uiso 1 1 calc R . .
C5 C 0.5506(7) 1.2284(2) 0.3766(8) 0.080(2) Uani 1 1 d . . .
H5 H 0.4795 1.2430 0.3936 0.096 Uiso 1 1 calc R . .
C6 C 0.6724(7) 1.22442(19) 0.4678(6) 0.0753(18) Uani 1 1 d . . .
H6 H 0.6819 1.2366 0.5440 0.090 Uiso 1 1 calc R . .
C7 C 0.7798(6) 1.20243(17) 0.4463(5) 0.0592(15) Uani 1 1 d . . .
H7 H 0.8610 1.1993 0.5072 0.071 Uiso 1 1 calc R . .
C8 C 0.7626(5) 1.18524(16) 0.3313(5) 0.0486(13) Uani 1 1 d . . .
C9 C 1.0519(5) 1.09958(19) 0.0759(5) 0.0617(16) Uani 1 1 d . . .
H9A H 1.0406 1.1224 0.0151 0.074 Uiso 1 1 calc R . .
H9B H 1.0296 1.0718 0.0341 0.074 Uiso 1 1 calc R . .
C10 C 1.1939(5) 1.09883(16) 0.1544(5) 0.0457(13) Uani 1 1 d . . .
C11 C 1.4130(5) 1.08651(15) 0.2163(5) 0.0457(13) Uani 1 1 d . . .
C12 C 1.5453(6) 1.07365(17) 0.2340(5) 0.0550(14) Uani 1 1 d . . .
H12 H 1.5714 1.0589 0.1739 0.066 Uiso 1 1 calc R . .
C13 C 1.6348(6) 1.08356(17) 0.3428(6) 0.0593(15) Uani 1 1 d . . .
H13 H 1.7246 1.0757 0.3574 0.071 Uiso 1 1 calc R . .
C14 C 1.5952(5) 1.10542(17) 0.4338(5) 0.0558(14) Uani 1 1 d . . .
H14 H 1.6594 1.1112 0.5077 0.067 Uiso 1 1 calc R . .
C15 C 1.4644(5) 1.11861(15) 0.4175(5) 0.0468(13) Uani 1 1 d . . .
H15 H 1.4389 1.1335 0.4778 0.056 Uiso 1 1 calc R . .
C16 C 1.3718(5) 1.10837(15) 0.3052(4) 0.0407(12) Uani 1 1 d . . .
C17 C 1.1414(6) 1.2266(2) 0.1559(6) 0.0700(18) Uani 1 1 d . . .
C18 C 1.1736(5) 1.2860(2) 0.0419(6) 0.0688(18) Uani 1 1 d . . .
C19 C 1.0220(7) 1.0704(2) 0.5121(6) 0.095(2) Uani 1 1 d . . .
H19A H 0.9569 1.0916 0.5205 0.142 Uiso 1 1 calc R . .
H19B H 1.0916 1.0677 0.5880 0.142 Uiso 1 1 calc R . .
H19C H 0.9787 1.0426 0.4900 0.142 Uiso 1 1 calc R . .
O1 O 1.0779(4) 1.08402(10) 0.4222(3) 0.0586(10) Uani 1 1 d . . .
H1C H 1.1285 1.0625 0.3985 0.070 Uiso 1 1 calc R . .
C31 C 0.3606(7) 0.1509(3) 0.8514(8) 0.132(3) Uani 1 1 d . . .
H31A H 0.3220 0.1682 0.9023 0.199 Uiso 1 1 calc R . .
H31B H 0.3108 0.1241 0.8304 0.199 Uiso 1 1 calc R . .
H31C H 0.3569 0.1669 0.7786 0.199 Uiso 1 1 calc R . .
O7 O 0.4904(4) 0.14161(18) 0.9120(4) 0.0984(15) Uani 1 1 d . . .
H7A H 0.5251 0.1284 0.8667 0.148 Uiso 1 1 calc R . .
Cl1 Cl 0.81765(16) 0.99308(5) 0.14646(14) 0.0685(5) Uani 1 1 d D . .
O3 O 0.7708(15) 1.0016(5) 0.2517(9) 0.190(9) Uani 0.566(14) 1 d PD A 1
O4 O 0.9606(6) 1.0023(4) 0.1876(13) 0.172(7) Uani 0.566(14) 1 d PD A 1
O5 O 0.7474(12) 1.0188(4) 0.0525(9) 0.137(6) Uani 0.566(14) 1 d PD A 1
O6 O 0.8041(14) 0.9481(2) 0.1256(8) 0.113(6) Uani 0.566(14) 1 d PD A 1
O3' O 0.9185(17) 0.9614(6) 0.1655(16) 0.202(12) Uani 0.434(14) 1 d PD A 2
O4' O 0.8367(15) 1.0244(4) 0.2320(11) 0.120(7) Uani 0.434(14) 1 d PD A 2
O5' O 0.6904(13) 0.9711(6) 0.1259(18) 0.224(13) Uani 0.434(14) 1 d PD A 2
O6' O 0.812(2) 1.0131(5) 0.0282(9) 0.187(12) Uani 0.434(14) 1 d PD A 2
O2 O 0.2408(3) 1.01577(11) 0.3832(3) 0.0569(10) Uani 1 1 d . . .
N9 N 0.1765(4) 0.92884(13) 0.2506(3) 0.0482(11) Uani 1 1 d . . .
H9 H 0.1269 0.9555 0.2444 0.058 Uiso 1 1 d R . .
N10 N 0.3544(4) 0.89148(15) 0.2325(4) 0.0524(11) Uani 1 1 d . . .
N11 N 0.4383(4) 0.98688(12) 0.3795(3) 0.0408(10) Uani 1 1 d . . .
C20 C 0.1376(5) 0.88579(15) 0.2401(4) 0.0438(12) Uani 1 1 d . . .
C21 C 0.0166(6) 0.86538(18) 0.2357(5) 0.0572(14) Uani 1 1 d . . .
H21 H -0.0568 0.8813 0.2434 0.069 Uiso 1 1 calc R . .
C22 C 0.0102(6) 0.8208(2) 0.2194(5) 0.0691(17) Uani 1 1 d . . .
H22 H -0.0694 0.8061 0.2157 0.083 Uiso 1 1 calc R . .
C23 C 0.1198(8) 0.7973(2) 0.2085(6) 0.0800(19) Uani 1 1 d . . .
H23 H 0.1119 0.7671 0.1970 0.096 Uiso 1 1 calc R . .
C24 C 0.2401(7) 0.81717(19) 0.2141(5) 0.0700(17) Uani 1 1 d . . .
H24 H 0.3133 0.8009 0.2075 0.084 Uiso 1 1 calc R . .
C25 C 0.2491(6) 0.86246(17) 0.2299(4) 0.0499(13) Uani 1 1 d . . .
C26 C 0.3053(5) 0.93007(17) 0.2451(4) 0.0449(13) Uani 1 1 d . . .
C27 C 0.3809(5) 0.97228(17) 0.2529(4) 0.0527(14) Uani 1 1 d . . .
H27A H 0.4529 0.9685 0.2158 0.063 Uiso 1 1 calc R . .
H27B H 0.3206 0.9947 0.2075 0.063 Uiso 1 1 calc R . .
C28 C 0.3609(5) 1.00814(14) 0.4345(5) 0.0422(12) Uani 1 1 d . . .
C29 C 0.5799(5) 0.97668(15) 0.4364(4) 0.0448(12) Uani 1 1 d . . .
H29A H 0.6317 0.9896 0.3873 0.054 Uiso 1 1 calc R . .
H29B H 0.5909 0.9452 0.4344 0.054 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
N8 Mn1 N4 111.61(17) 4_586 .
N8 Mn1 N2 100.80(17) 4_586 .
N4 Mn1 N2 147.54(15) . .
N8 Mn1 N6 92.7(2) 4_586 .
N4 Mn1 N6 85.77(17) . .
N2 Mn1 N6 91.07(16) . .
N8 Mn1 O1 93.53(17) 4_586 .
N4 Mn1 O1 81.82(13) . .
N2 Mn1 O1 98.44(13) . .
N6 Mn1 O1 167.45(16) . .
N8 Mn1 N1 174.26(17) 4_586 .
N4 Mn1 N1 73.77(14) . .
N2 Mn1 N1 73.92(14) . .
N6 Mn1 N1 89.67(18) . .
O1 Mn1 N1 85.15(14) . .
C9 N1 C1 113.4(4) . .
C9 N1 Mn1 111.3(3) . .
C1 N1 Mn1 110.5(3) . .
C2 N2 C8 105.0(4) . .
C2 N2 Mn1 113.0(3) . .
C8 N2 Mn1 140.2(3) . .
C2 N3 C3 107.2(4) . .
C2 N3 H3A 126.4 . .
C3 N3 H3A 126.4 . .
C10 N4 C16 105.0(4) . .
C10 N4 Mn1 115.2(3) . .
C16 N4 Mn1 139.8(3) . .
C10 N5 C11 108.2(4) . .
C10 N5 H5A 125.9 . .
C11 N5 H5A 125.9 . .
C17 N6 Mn1 159.2(5) . .
C18 N7 C17 126.7(6) . .
C18 N8 Mn1 156.0(6) . 4_585
N1 C1 C2 108.8(4) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 N3 113.0(5) . .
N2 C2 C1 124.2(4) . .
N3 C2 C1 122.7(5) . .
C4 C3 N3 131.6(6) . .
C4 C3 C8 123.1(6) . .
N3 C3 C8 105.3(5) . .
C5 C4 C3 116.6(6) . .
C5 C4 H4 121.7 . .
C3 C4 H4 121.7 . .
C4 C5 C6 121.8(6) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C7 C6 C5 120.7(6) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C8 C7 C6 118.0(6) . .
C8 C7 H7 121.0 . .
C6 C7 H7 121.0 . .
C7 C8 C3 119.7(5) . .
C7 C8 N2 130.6(5) . .
C3 C8 N2 109.6(5) . .
N1 C9 C10 109.7(4) . .
N1 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N4 C10 N5 112.6(4) . .
N4 C10 C9 123.1(5) . .
N5 C10 C9 124.3(4) . .
N5 C11 C12 133.1(5) . .
N5 C11 C16 104.6(4) . .
C12 C11 C16 122.3(5) . .
C13 C12 C11 117.0(5) . .
C13 C12 H12 121.5 . .
C11 C12 H12 121.5 . .
C12 C13 C14 121.5(5) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
C15 C14 C13 122.2(5) . .
C15 C14 H14 118.9 . .
C13 C14 H14 118.9 . .
C14 C15 C16 116.3(5) . .
C14 C15 H15 121.8 . .
C16 C15 H15 121.8 . .
C11 C16 C15 120.6(5) . .
C11 C16 N4 109.5(4) . .
C15 C16 N4 129.9(4) . .
N6 C17 N7 172.6(7) . .
N8 C18 N7 174.3(7) . .
O1 C19 H19A 109.5 . .
O1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C19 O1 Mn1 132.6(3) . .
C19 O1 H1C 113.7 . .
Mn1 O1 H1C 113.7 . .
O7 C31 H31A 109.5 . .
O7 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O7 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C31 O7 H7A 109.5 . .
O4' Cl1 O5 95.6(10) . .
O4' Cl1 O6 144.4(7) . .
O5 Cl1 O6 115.4(6) . .
O4' Cl1 O3' 115.9(8) . .
O5 Cl1 O3' 136.7(9) . .
O6 Cl1 O3' 51.5(7) . .
O4' Cl1 O5' 112.5(7) . .
O5 Cl1 O5' 83.4(10) . .
O6 Cl1 O5' 58.1(6) . .
O3' Cl1 O5' 108.3(7) . .
O4' Cl1 O4 72.9(7) . .
O5 Cl1 O4 114.0(6) . .
O6 Cl1 O4 106.8(5) . .
O3' Cl1 O4 55.4(8) . .
O5' Cl1 O4 161.7(9) . .
O4' Cl1 O3 43.8(6) . .
O5 Cl1 O3 108.9(6) . .
O6 Cl1 O3 106.1(6) . .
O3' Cl1 O3 114.4(9) . .
O5' Cl1 O3 72.8(9) . .
O4 Cl1 O3 104.8(6) . .
O4' Cl1 O6' 109.6(6) . .
O5 Cl1 O6' 33.3(10) . .
O6 Cl1 O6' 106.0(8) . .
O3' Cl1 O6' 104.8(7) . .
O5' Cl1 O6' 104.9(7) . .
O4 Cl1 O6' 88.8(10) . .
O3 Cl1 O6' 139.5(9) . .
C26 N9 C20 106.9(4) . .
C26 N9 H9 119.4 . .
C20 N9 H9 132.3 . .
C26 N10 C25 104.1(4) . .
C28 N11 C29 124.3(4) . .
C28 N11 C27 119.5(4) . .
C29 N11 C27 116.2(4) . .
N9 C20 C21 132.3(5) . .
N9 C20 C25 105.5(5) . .
C21 C20 C25 122.2(5) . .
C22 C21 C20 117.2(5) . .
C22 C21 H21 121.4 . .
C20 C21 H21 121.4 . .
C21 C22 C23 121.2(6) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 121.9(6) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C23 C24 C25 118.1(6) . .
C23 C24 H24 121.0 . .
C25 C24 H24 121.0 . .
C20 C25 C24 119.4(5) . .
C20 C25 N10 109.8(4) . .
C24 C25 N10 130.7(5) . .
N10 C26 N9 113.7(4) . .
N10 C26 C27 124.5(5) . .
N9 C26 C27 121.8(5) . .
N11 C27 C26 111.9(4) . .
N11 C27 H27A 109.2 . .
C26 C27 H27A 109.2 . .
N11 C27 H27B 109.2 . .
C26 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
O2 C28 N11 122.2(5) . .
O2 C28 C29 118.5(5) . 3_676
N11 C28 C29 119.4(4) . 3_676
N11 C29 C28 116.4(4) . 3_676
N11 C29 H29A 108.2 . .
C28 C29 H29A 108.2 3_676 .
N11 C29 H29B 108.2 . .
C28 C29 H29B 108.2 3_676 .
H29A C29 H29B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N8 2.120(5) 4_586
Mn1 N4 2.223(4) .
Mn1 N2 2.234(4) .
Mn1 N6 2.234(5) .
Mn1 O1 2.241(3) .
Mn1 N1 2.323(4) .
N1 C9 1.451(6) .
N1 C1 1.458(6) .
N2 C2 1.313(6) .
N2 C8 1.392(6) .
N3 C2 1.345(6) .
N3 C3 1.384(7) .
N3 H3A 0.8600 .
N4 C10 1.303(6) .
N4 C16 1.407(6) .
N5 C10 1.349(6) .
N5 C11 1.377(6) .
N5 H5A 0.8600 .
N6 C17 1.114(7) .
N7 C18 1.291(7) .
N7 C17 1.302(8) .
N8 C18 1.105(6) .
N8 Mn1 2.120(5) 4_585
C1 C2 1.497(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C3 C4 1.373(7) .
C3 C8 1.385(7) .
C4 C5 1.370(9) .
C4 H4 0.9300 .
C5 C6 1.392(8) .
C5 H5 0.9300 .
C6 C7 1.385(7) .
C6 H6 0.9300 .
C7 C8 1.384(7) .
C7 H7 0.9300 .
C9 C10 1.487(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 C12 1.386(7) .
C11 C16 1.389(6) .
C12 C13 1.356(7) .
C12 H12 0.9300 .
C13 C14 1.400(7) .
C13 H13 0.9300 .
C14 C15 1.376(7) .
C14 H14 0.9300 .
C15 C16 1.400(6) .
C15 H15 0.9300 .
C19 O1 1.389(6) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O1 H1C 0.9300 .
C31 O7 1.354(7) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O7 H7A 0.8200 .
Cl1 O4' 1.344(7) .
Cl1 O5 1.362(6) .
Cl1 O6 1.395(6) .
Cl1 O3' 1.397(7) .
Cl1 O5' 1.438(7) .
Cl1 O4 1.448(6) .
Cl1 O3 1.454(7) .
Cl1 O6' 1.476(8) .
O2 C28 1.236(5) .
N9 C26 1.359(6) .
N9 C20 1.370(6) .
N9 H9 0.9555 .
N10 C26 1.309(6) .
N10 C25 1.401(6) .
N11 C28 1.329(6) .
N11 C29 1.457(6) .
N11 C27 1.471(6) .
C20 C21 1.391(7) .
C20 C25 1.394(6) .
C21 C22 1.373(7) .
C21 H21 0.9300 .
C22 C23 1.383(8) .
C22 H22 0.9300 .
C23 C24 1.374(8) .
C23 H23 0.9300 .
C24 C25 1.394(7) .
C24 H24 0.9300 .
C26 C27 1.498(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.503(6) 3_676
C29 C28 1.503(6) 3_676
C29 H29A 0.9700 .
C29 H29B 0.9700 .
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
N8 Mn1 N1 C9 178(33) 4_586 .
N4 Mn1 N1 C9 -22.6(3) . .
N2 Mn1 N1 C9 154.2(4) . .
N6 Mn1 N1 C9 63.0(3) . .
O1 Mn1 N1 C9 -105.5(3) . .
N8 Mn1 N1 C1 50.6(19) 4_586 .
N4 Mn1 N1 C1 -149.5(4) . .
N2 Mn1 N1 C1 27.4(3) . .
N6 Mn1 N1 C1 -63.8(3) . .
O1 Mn1 N1 C1 127.6(3) . .
N8 Mn1 N2 C2 162.9(3) 4_586 .
N4 Mn1 N2 C2 -13.9(5) . .
N6 Mn1 N2 C2 69.9(3) . .
O1 Mn1 N2 C2 -101.9(3) . .
N1 Mn1 N2 C2 -19.4(3) . .
N8 Mn1 N2 C8 1.4(5) 4_586 .
N4 Mn1 N2 C8 -175.4(4) . .
N6 Mn1 N2 C8 -91.6(5) . .
O1 Mn1 N2 C8 96.6(5) . .
N1 Mn1 N2 C8 179.1(5) . .
N8 Mn1 N4 C10 -169.0(3) 4_586 .
N2 Mn1 N4 C10 7.6(5) . .
N6 Mn1 N4 C10 -77.7(4) . .
O1 Mn1 N4 C10 100.5(3) . .
N1 Mn1 N4 C10 13.2(3) . .
N8 Mn1 N4 C16 7.9(5) 4_586 .
N2 Mn1 N4 C16 -175.5(4) . .
N6 Mn1 N4 C16 99.1(5) . .
O1 Mn1 N4 C16 -82.7(4) . .
N1 Mn1 N4 C16 -170.0(5) . .
N8 Mn1 N6 C17 83.4(16) 4_586 .
N4 Mn1 N6 C17 -28.0(16) . .
N2 Mn1 N6 C17 -175.7(16) . .
O1 Mn1 N6 C17 -36(2) . .
N1 Mn1 N6 C17 -101.8(16) . .
C9 N1 C1 C2 -155.8(4) . .
Mn1 N1 C1 C2 -30.1(5) . .
C8 N2 C2 N3 0.3(5) . .
Mn1 N2 C2 N3 -167.5(3) . .
C8 N2 C2 C1 177.3(5) . .
Mn1 N2 C2 C1 9.4(6) . .
C3 N3 C2 N2 -1.0(6) . .
C3 N3 C2 C1 -178.0(5) . .
N1 C1 C2 N2 15.1(7) . .
N1 C1 C2 N3 -168.3(4) . .
C2 N3 C3 C4 179.8(5) . .
C2 N3 C3 C8 1.2(5) . .
N3 C3 C4 C5 179.4(6) . .
C8 C3 C4 C5 -2.1(8) . .
C3 C4 C5 C6 1.5(9) . .
C4 C5 C6 C7 -0.9(9) . .
C5 C6 C7 C8 0.9(8) . .
C6 C7 C8 C3 -1.5(8) . .
C6 C7 C8 N2 -179.0(5) . .
C4 C3 C8 C7 2.2(8) . .
N3 C3 C8 C7 -179.0(4) . .
C4 C3 C8 N2 -179.8(5) . .
N3 C3 C8 N2 -1.0(5) . .
C2 N2 C8 C7 178.1(5) . .
Mn1 N2 C8 C7 -19.5(8) . .
C2 N2 C8 C3 0.4(5) . .
Mn1 N2 C8 C3 162.8(4) . .
C1 N1 C9 C10 153.2(4) . .
Mn1 N1 C9 C10 27.9(5) . .
C16 N4 C10 N5 -0.3(5) . .
Mn1 N4 C10 N5 177.6(3) . .
C16 N4 C10 C9 -179.6(5) . .
Mn1 N4 C10 C9 -1.7(6) . .
C11 N5 C10 N4 0.8(6) . .
C11 N5 C10 C9 -179.9(5) . .
N1 C9 C10 N4 -18.7(7) . .
N1 C9 C10 N5 162.1(5) . .
C10 N5 C11 C12 177.3(5) . .
C10 N5 C11 C16 -0.9(5) . .
N5 C11 C12 C13 -178.3(5) . .
C16 C11 C12 C13 -0.4(7) . .
C11 C12 C13 C14 0.6(7) . .
C12 C13 C14 C15 -1.0(8) . .
C13 C14 C15 C16 1.0(7) . .
N5 C11 C16 C15 178.9(4) . .
C12 C11 C16 C15 0.4(7) . .
N5 C11 C16 N4 0.7(5) . .
C12 C11 C16 N4 -177.7(4) . .
C14 C15 C16 C11 -0.7(7) . .
C14 C15 C16 N4 177.1(4) . .
C10 N4 C16 C11 -0.2(5) . .
Mn1 N4 C16 C11 -177.3(3) . .
C10 N4 C16 C15 -178.2(5) . .
Mn1 N4 C16 C15 4.7(8) . .
Mn1 N6 C17 N7 -8(8) . .
C18 N7 C17 N6 -169(6) . .
Mn1 N8 C18 N7 88(8) 4_585 .
C17 N7 C18 N8 -170(8) . .
N8 Mn1 O1 C19 57.1(5) 4_586 .
N4 Mn1 O1 C19 168.5(5) . .
N2 Mn1 O1 C19 -44.3(5) . .
N6 Mn1 O1 C19 176.8(8) . .
N1 Mn1 O1 C19 -117.3(5) . .
C26 N9 C20 C21 -177.6(5) . .
C26 N9 C20 C25 0.7(5) . .
N9 C20 C21 C22 177.3(5) . .
C25 C20 C21 C22 -0.7(7) . .
C20 C21 C22 C23 0.3(8) . .
C21 C22 C23 C24 0.4(10) . .
C22 C23 C24 C25 -0.8(9) . .
N9 C20 C25 C24 -178.1(4) . .
C21 C20 C25 C24 0.3(7) . .
N9 C20 C25 N10 -0.8(5) . .
C21 C20 C25 N10 177.6(4) . .
C23 C24 C25 C20 0.4(8) . .
C23 C24 C25 N10 -176.3(5) . .
C26 N10 C25 C20 0.6(5) . .
C26 N10 C25 C24 177.6(5) . .
C25 N10 C26 N9 -0.2(5) . .
C25 N10 C26 C27 179.9(4) . .
C20 N9 C26 N10 -0.3(5) . .
C20 N9 C26 C27 179.6(4) . .
C28 N11 C27 C26 -81.8(6) . .
C29 N11 C27 C26 98.3(5) . .
N10 C26 C27 N11 -98.5(5) . .
N9 C26 C27 N11 81.6(6) . .
C29 N11 C28 O2 -179.3(4) . .
C27 N11 C28 O2 0.8(7) . .
C29 N11 C28 C29 0.3(7) . 3_676
C27 N11 C28 C29 -179.5(4) . 3_676
C28 N11 C29 C28 -0.3(7) . 3_676
C27 N11 C29 C28 179.5(4) . 3_676
