Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      1145

_publ_requested_journal       'Journal of Materials Chemistry'

loop_
_publ_author_name
'Fan, Yaoting'
'Hou, Hongwei'
'Li, Linke'
'Li, Gang'
'Song, Yinglin'
'Wei, Yongli'

_publ_contact_author_name     	'Prof Hongwei Hou'  
_publ_contact_author_address 
;
Department of Chemistry
Zhengzhou University
Zhengzhou
450052
CHINA
;

_publ_contact_author_email       'HOUHONGW@PUBLIC2.ZZ.HA.CN'

_publ_section_title		
;
Two Novel Two-Dimensional Double-Sheet Layered Manganese(II)
Coordination Polymers: Synthesis, Crystal Structures and Third-Order
Nonlinear Optical Properties
;



data_p21n 
_database_code_CSD                  163569

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C56 H56 Mn2 N12 O0.50 S4' 
_chemical_formula_weight          1143.25 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'S'  'S'   0.1246   0.1234 
'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' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    p21/n 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x+1/2, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x-1/2, -y-1/2, z-1/2' 

_cell_length_a                    19.006(4) 
_cell_length_b                    16.679(3) 
_cell_length_c                    20.788(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  115.04(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      5970.4(21) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     190 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       25.2 

_exptl_crystal_description        prismatic 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.272 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2376 
_exptl_absorpt_coefficient_mu     0.610 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        R-axis-IV 
_diffrn_measurement_method        'Osillation  frames' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15204 
_diffrn_reflns_av_R_equivalents   0.0374 
_diffrn_reflns_av_sigmaI/netI     1.1389 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.22 
_diffrn_reflns_theta_max          27.52 
_reflns_number_total              10021 
_reflns_number_observed           5010 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        raxis 
_computing_cell_refinement        raxis 
_computing_data_reduction         raxis 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     texsan 
_computing_publication_material   texsan 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 7 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00003(10) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          10014 
_refine_ls_number_parameters      672 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2047 
_refine_ls_R_factor_obs           0.0772 
_refine_ls_wR_factor_all          0.1783 
_refine_ls_wR_factor_obs          0.1412 
_refine_ls_goodness_of_fit_all    1.073 
_refine_ls_goodness_of_fit_obs    1.235 
_refine_ls_restrained_S_all       1.077 
_refine_ls_restrained_S_obs       1.235 
_refine_ls_shift/esd_max          0.003 
_refine_ls_shift/esd_mean         0.000 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Mn1 Mn 1.03130(4) -0.36698(4) 0.76139(3) 0.0800(2) Uani 1 d . . 
Mn2 Mn 1.01583(3) -0.11430(3) 1.26035(2) 0.05223(15) Uani 1 d . . 
S1 S 0.87902(8) -0.16426(9) 0.59289(8) 0.1257(6) Uani 1 d . . 
S2 S 1.06680(7) -0.58376(8) 0.92560(6) 0.0983(4) Uani 1 d . . 
S3 S 1.06732(9) -0.28718(9) 1.46196(6) 0.1257(5) Uani 1 d . . 
S4 S 0.89195(9) 0.06890(10) 1.05804(7) 0.1497(7) Uani 1 d . . 
N1 N 0.9262(2) -0.4479(2) 0.70125(15) 0.0837(12) Uani 1 d . . 
N2 N 0.9680(2) -0.3126(2) 0.82307(14) 0.0822(11) Uani 1 d . . 
N3 N 1.1383(2) -0.2901(2) 0.81722(14) 0.0860(11) Uani 1 d . . 
N4 N 1.0949(2) -0.4205(2) 0.69850(14) 0.0786(11) Uani 1 d . . 
N5 N 1.0803(2) -0.4605(2) 0.84233(15) 0.0918(12) Uani 1 d . . 
N6 N 0.9812(2) -0.2765(2) 0.6798(2) 0.1072(15) Uani 1 d . . 
N7 N 1.1285(2) -0.0407(2) 1.31051(11) 0.0568(8) Uani 1 d . . 
N8 N 1.0727(2) -0.1755(2) 1.19646(12) 0.0618(9) Uani 1 d . . 
N9 N 0.9098(2) -0.1965(2) 1.20522(13) 0.0616(9) Uani 1 d . . 
N10 N 0.9568(2) -0.0583(2) 1.32478(12) 0.0619(9) Uani 1 d . . 
N11 N 1.0667(2) -0.2024(2) 1.34736(13) 0.0705(10) Uani 1 d . . 
N12 N 0.9642(2) -0.0229(2) 1.17839(13) 0.0741(10) Uani 1 d . . 
C1 C 0.9364(3) -0.5266(3) 0.6991(2) 0.110(2) Uani 1 d . . 
H1A H 0.9857(3) -0.5478(3) 0.7251(2) 0.132 Uiso 1 calc R . 
C2 C 0.8778(3) -0.5771(3) 0.6605(2) 0.134(2) Uani 1 d . . 
H2A H 0.8873(3) -0.6319(3) 0.6617(2) 0.161 Uiso 1 calc R . 
C3 C 0.8062(3) -0.5490(3) 0.6205(3) 0.135(2) Uani 1 d . . 
C4 C 0.7949(3) -0.4673(3) 0.6246(2) 0.118(2) Uani 1 d . . 
H4A H 0.7459(3) -0.4449(3) 0.6001(2) 0.142 Uiso 1 calc R . 
C5 C 0.8556(3) -0.4211(3) 0.6645(2) 0.092(2) Uani 1 d . . 
H5B H 0.8469(3) -0.3665(3) 0.6662(2) 0.110 Uiso 1 calc R . 
C6 C 0.9690(2) -0.2339(3) 0.8341(2) 0.097(2) Uani 1 d . . 
H6B H 0.9946(2) -0.2011(3) 0.8146(2) 0.116 Uiso 1 calc R . 
C7 C 0.9342(3) -0.1989(3) 0.8730(2) 0.108(2) Uani 1 d . . 
H7A H 0.9376(3) -0.1438(3) 0.8802(2) 0.129 Uiso 1 calc R . 
C8 C 0.8943(2) -0.2448(3) 0.9012(2) 0.0870(15) Uani 1 d . . 
C9 C 0.8927(3) -0.3262(3) 0.8897(2) 0.095(2) Uani 1 d . . 
H9A H 0.8661(3) -0.3602(3) 0.9072(2) 0.114 Uiso 1 calc R . 
C10 C 0.9311(3) -0.3564(3) 0.8517(2) 0.096(2) Uani 1 d . . 
H10A H 0.9310(3) -0.4116(3) 0.8459(2) 0.116 Uiso 1 calc R . 
C11 C 1.1695(3) -0.2463(3) 0.7835(2) 0.114(2) Uani 1 d . . 
H11B H 1.1428(3) -0.2416(3) 0.7345(2) 0.136 Uiso 1 calc R . 
C12 C 1.2390(3) -0.2070(3) 0.8164(2) 0.114(2) Uani 1 d . . 
H12A H 1.2587(3) -0.1786(3) 0.7892(2) 0.136 Uiso 1 calc R . 
C13 C 1.2798(2) -0.2088(2) 0.8883(2) 0.0787(13) Uani 1 d . . 
C14 C 1.2454(3) -0.2523(3) 0.9230(2) 0.096(2) Uani 1 d . . 
H14A H 1.2691(3) -0.2548(3) 0.9723(2) 0.115 Uiso 1 calc R . 
C15 C 1.1767(2) -0.2924(3) 0.8867(2) 0.0884(15) Uani 1 d . . 
H15A H 1.1565(2) -0.3225(3) 0.9125(2) 0.106 Uiso 1 calc R . 
C16 C 1.1637(2) -0.4557(2) 0.7283(2) 0.0818(15) Uani 1 d . . 
H16A H 1.1882(2) -0.4576(2) 0.7776(2) 0.098 Uiso 1 calc R . 
C17 C 1.2012(3) -0.4893(3) 0.6919(2) 0.0890(15) Uani 1 d . . 
H17A H 1.2497(3) -0.5129(3) 0.7163(2) 0.107 Uiso 1 calc R . 
C18 C 1.1666(2) -0.4882(2) 0.6181(2) 0.0785(13) Uani 1 d . . 
C19 C 1.0958(3) -0.4505(3) 0.5864(2) 0.092(2) Uani 1 d . . 
H19A H 1.0704(3) -0.4473(3) 0.5372(2) 0.111 Uiso 1 calc R . 
C20 C 1.0625(3) -0.4176(3) 0.6274(2) 0.090(2) Uani 1 d . . 
H20A H 1.0149(3) -0.3919(3) 0.6047(2) 0.108 Uiso 1 calc R . 
C21 C 1.3546(3) -0.1653(3) 0.9290(3) 0.124(2) Uani 1 d . . 
H21A H 1.3750(3) -0.1463(3) 0.8961(3) 0.148 Uiso 1 calc R . 
H21B H 1.3921(3) -0.2022(3) 0.9617(3) 0.148 Uiso 1 calc R . 
C22 C 0.7108(3) -0.6464(4) 0.6055(2) 0.149(3) Uani 1 d . . 
H22A H 0.6886(3) -0.6058(4) 0.6248(2) 0.179 Uiso 1 calc R . 
H22B H 0.7494(3) -0.6760(4) 0.6448(2) 0.179 Uiso 1 calc R . 
C23 C 0.7450(3) -0.6108(4) 0.5668(3) 0.161(3) Uani 1 d . . 
H23A H 0.7068(3) -0.5829(4) 0.5261(3) 0.193 Uiso 1 calc R . 
H23B H 0.7711(3) -0.6503(4) 0.5503(3) 0.193 Uiso 1 calc R . 
C24 C 0.8565(3) -0.2068(3) 0.9448(2) 0.118(2) Uani 1 d . . 
H24A H 0.8949(3) -0.1775(3) 0.9844(2) 0.142 Uiso 1 calc R . 
H24B H 0.8343(3) -0.2480(3) 0.9635(2) 0.142 Uiso 1 calc R . 
C25 C 1.2035(3) -0.5264(3) 0.5747(2) 0.115(2) Uani 1 d . . 
H25A H 1.2543(3) -0.5468(3) 0.6062(2) 0.138 Uiso 1 calc R . 
H25B H 1.2107(3) -0.4862(3) 0.5443(2) 0.138 Uiso 1 calc R . 
C26 C 1.1554(3) -0.5940(3) 0.5295(2) 0.136(2) Uani 1 d . . 
H26A H 1.1793(3) -0.6128(3) 0.4993(2) 0.163 Uiso 1 calc R . 
H26B H 1.1044(3) -0.5734(3) 0.4988(2) 0.163 Uiso 1 calc R . 
C27 C 0.9377(2) -0.2295(2) 0.6444(2) 0.0726(13) Uani 1 d . . 
C28 C 1.0741(2) -0.5120(2) 0.8773(2) 0.0694(12) Uani 1 d . . 
C29 C 1.1562(2) 0.0025(2) 1.2728(2) 0.0791(13) Uani 1 d . . 
H29A H 1.1246(2) 0.0096(2) 1.2247(2) 0.095 Uiso 1 calc R . 
C30 C 1.2279(2) 0.0371(2) 1.2996(2) 0.0788(13) Uani 1 d . . 
H30A H 1.2433(2) 0.0668(2) 1.2699(2) 0.095 Uiso 1 calc R . 
C31 C 1.2779(2) 0.0285(2) 1.3702(2) 0.0613(11) Uani 1 d . . 
C32 C 1.2486(2) -0.0153(2) 1.4100(2) 0.0593(11) Uani 1 d . . 
H32A H 1.2785(2) -0.0218(2) 1.4584(2) 0.071 Uiso 1 calc R . 
C33 C 1.1761(2) -0.0493(2) 1.37898(15) 0.0581(10) Uani 1 d . . 
H33A H 1.1593(2) -0.0799(2) 1.40724(15) 0.070 Uiso 1 calc R . 
C34 C 1.1422(2) -0.2089(2) 1.2262(2) 0.0784(13) Uani 1 d . . 
H34A H 1.1681(2) -0.2076(2) 1.2755(2) 0.094 Uiso 1 calc R . 
C35 C 1.1790(2) -0.2455(2) 1.1896(2) 0.0853(14) Uani 1 d . . 
H35A H 1.2284(2) -0.2670(2) 1.2138(2) 0.102 Uiso 1 calc R . 
C36 C 1.1416(2) -0.2499(2) 1.1164(2) 0.0706(11) Uani 1 d . . 
C37 C 1.0701(2) -0.2133(3) 1.0853(2) 0.0911(15) Uani 1 d . . 
H37A H 1.0427(2) -0.2131(3) 1.0361(2) 0.109 Uiso 1 calc R . 
C38 C 1.0392(2) -0.1769(3) 1.1267(2) 0.0897(15) Uani 1 d . . 
H38A H 0.9913(2) -0.1516(3) 1.1039(2) 0.108 Uiso 1 calc R . 
C39 C 0.9134(2) -0.2747(2) 1.2177(2) 0.0788(14) Uani 1 d . . 
H39A H 0.9616(2) -0.2972(2) 1.2454(2) 0.095 Uiso 1 calc R . 
C40 C 0.8495(2) -0.3244(3) 1.1918(2) 0.087(2) Uani 1 d . . 
H40A H 0.8552(2) -0.3785(3) 1.2035(2) 0.104 Uiso 1 calc R . 
C41 C 0.7774(2) -0.2947(2) 1.1489(2) 0.0678(12) Uani 1 d . . 
C42 C 0.7753(2) -0.2143(3) 1.1336(2) 0.091(2) Uani 1 d . . 
H42A H 0.7287(2) -0.1911(3) 1.1027(2) 0.109 Uiso 1 calc R . 
C43 C 0.8406(2) -0.1680(3) 1.1630(2) 0.0855(15) Uani 1 d . . 
H43A H 0.8361(2) -0.1134(3) 1.1529(2) 0.103 Uiso 1 calc R . 
C44 C 0.9158(2) -0.1001(2) 1.3527(2) 0.0742(12) Uani 1 d . . 
H44A H 0.9062(2) -0.1540(2) 1.3405(2) 0.089 Uiso 1 calc R . 
C45 C 0.8875(2) -0.0686(2) 1.3975(2) 0.0735(12) Uani 1 d . . 
H45A H 0.8577(2) -0.1000(2) 1.4136(2) 0.088 Uiso 1 calc R . 
C46 C 0.9034(2) 0.0103(2) 1.41900(14) 0.0586(11) Uani 1 d . . 
C47 C 0.9469(2) 0.0527(2) 1.3913(2) 0.0650(11) Uani 1 d . . 
H47A H 0.9595(2) 0.1058(2) 1.4049(2) 0.078 Uiso 1 calc R . 
C48 C 0.9724(2) 0.0187(2) 1.3441(2) 0.0648(12) Uani 1 d . . 
C49 C 1.3587(2) 0.0633(2) 1.4034(2) 0.0779(13) Uani 1 d . . 
H49A H 1.3708(2) 0.0859(2) 1.3663(2) 0.093 Uiso 1 calc R . 
H49B H 1.3955(2) 0.0205(2) 1.4259(2) 0.093 Uiso 1 calc R . 
C50 C 1.1747(2) -0.2945(3) 1.0718(2) 0.0955(14) Uani 1 d . . 
H50A H 1.1721(2) -0.2603(3) 1.0331(2) 0.115 Uiso 1 calc R . 
H50B H 1.2290(2) -0.3067(3) 1.1008(2) 0.115 Uiso 1 calc R . 
C51 C 1.1312(3) -0.3718(3) 1.0417(2) 0.100(2) Uani 1 d . . 
H51A H 1.1485(3) -0.3930(3) 1.0073(2) 0.120 Uiso 1 calc R . 
H51B H 1.0763(3) -0.3596(3) 1.0165(2) 0.120 Uiso 1 calc R . 
C52 C 0.7048(2) -0.3464(2) 1.1193(2) 0.0804(14) Uani 1 d . . 
H52A H 0.6989(2) -0.3722(2) 1.1586(2) 0.097 Uiso 1 calc R . 
H52B H 0.6601(2) -0.3120(2) 1.0955(2) 0.097 Uiso 1 calc R . 
C53 C 0.7051(2) -0.4086(2) 1.0692(2) 0.0795(13) Uani 1 d . . 
H53A H 0.7445(2) -0.4482(2) 1.0947(2) 0.095 Uiso 1 calc R . 
H53B H 0.7190(2) -0.3842(2) 1.0338(2) 0.095 Uiso 1 calc R . 
C54 C 0.8740(2) 0.0490(2) 1.4685(2) 0.0740(12) Uani 1 d . . 
H54A H 0.9121(2) 0.0878(2) 1.4978(2) 0.089 Uiso 1 calc R . 
H54B H 0.8695(2) 0.0081(2) 1.4998(2) 0.089 Uiso 1 calc R . 
C55 C 1.0667(2) -0.2377(2) 1.3945(2) 0.0631(12) Uani 1 d . . 
C56 C 0.9353(2) 0.0142(2) 1.1287(2) 0.0654(10) Uiso 1 d . . 
O1 O 0.9358(12) -0.0169(11) 0.9498(7) 0.425(11) Uani 0.50 d P . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Mn1 0.0940(5) 0.0691(4) 0.0725(3) 0.0024(3) 0.0308(3) -0.0059(4) 
Mn2 0.0513(3) 0.0534(3) 0.0536(2) -0.0071(2) 0.0238(2) -0.0011(3) 
S1 0.0682(9) 0.0886(9) 0.1736(12) 0.0040(9) 0.0058(9) -0.0014(8) 
S2 0.0955(8) 0.1055(9) 0.0979(6) 0.0254(6) 0.0450(6) -0.0044(7) 
S3 0.1398(11) 0.1432(12) 0.0917(6) 0.0360(7) 0.0467(7) -0.0188(10) 
S4 0.1033(11) 0.1780(13) 0.1211(9) 0.0755(9) 0.0023(8) -0.0186(11) 
N1 0.087(2) 0.068(2) 0.084(2) -0.006(2) 0.025(2) 0.006(2) 
N2 0.103(2) 0.057(2) 0.089(2) 0.004(2) 0.043(2) -0.004(2) 
N3 0.117(2) 0.079(2) 0.0672(15) 0.002(2) 0.043(2) -0.022(2) 
N4 0.076(2) 0.084(2) 0.070(2) 0.007(2) 0.024(2) 0.000(2) 
N5 0.103(3) 0.083(2) 0.083(2) 0.015(2) 0.033(2) -0.004(2) 
N6 0.132(3) 0.081(3) 0.104(2) 0.015(2) 0.045(2) 0.010(2) 
N7 0.059(2) 0.062(2) 0.0500(12) -0.0030(12) 0.0239(12) -0.0052(15) 
N8 0.055(2) 0.071(2) 0.0566(13) -0.0027(13) 0.0209(12) 0.017(2) 
N9 0.050(2) 0.060(2) 0.0712(15) -0.0148(14) 0.0218(13) -0.002(2) 
N10 0.059(2) 0.072(2) 0.0637(13) -0.0085(13) 0.0349(12) -0.005(2) 
N11 0.079(2) 0.059(2) 0.070(2) 0.0032(14) 0.0284(14) -0.001(2) 
N12 0.078(2) 0.076(2) 0.0681(15) 0.0083(15) 0.0305(14) 0.007(2) 
C1 0.084(3) 0.080(3) 0.125(3) -0.021(3) 0.004(3) 0.007(3) 
C2 0.114(4) 0.080(3) 0.145(4) -0.016(3) -0.008(4) 0.006(3) 
C3 0.112(4) 0.088(3) 0.128(4) 0.004(3) -0.024(3) -0.034(3) 
C4 0.091(4) 0.086(3) 0.135(4) 0.024(3) 0.006(3) -0.002(3) 
C5 0.089(3) 0.065(3) 0.103(3) 0.000(2) 0.024(3) 0.001(3) 
C6 0.088(3) 0.071(3) 0.141(3) 0.007(3) 0.058(2) -0.006(3) 
C7 0.090(3) 0.073(3) 0.170(4) -0.011(3) 0.065(3) -0.005(3) 
C8 0.065(3) 0.098(3) 0.095(2) 0.009(2) 0.031(2) 0.026(3) 
C9 0.116(3) 0.068(3) 0.109(3) 0.017(2) 0.056(2) 0.004(3) 
C10 0.124(3) 0.076(3) 0.105(3) 0.003(2) 0.064(2) -0.001(3) 
C11 0.153(4) 0.107(3) 0.075(2) 0.010(2) 0.042(2) -0.051(3) 
C12 0.154(4) 0.115(4) 0.095(2) 0.000(2) 0.075(2) -0.045(3) 
C13 0.074(2) 0.082(3) 0.093(2) 0.010(2) 0.048(2) 0.002(2) 
C14 0.094(3) 0.120(4) 0.069(2) 0.010(2) 0.031(2) -0.014(3) 
C15 0.102(3) 0.102(3) 0.069(2) 0.004(2) 0.044(2) -0.015(3) 
C16 0.095(3) 0.079(3) 0.059(2) 0.008(2) 0.021(2) 0.005(3) 
C17 0.088(3) 0.092(3) 0.080(2) 0.018(2) 0.030(2) 0.010(3) 
C18 0.084(3) 0.078(3) 0.078(2) 0.020(2) 0.039(2) 0.006(2) 
C19 0.107(3) 0.099(3) 0.069(2) 0.014(2) 0.035(2) 0.012(3) 
C20 0.083(3) 0.094(3) 0.073(2) 0.014(2) 0.013(2) 0.020(3) 
C21 0.067(3) 0.131(4) 0.147(4) 0.044(3) 0.020(3) -0.003(3) 
C22 0.067(3) 0.263(7) 0.110(3) 0.066(4) 0.030(2) -0.028(4) 
C23 0.128(5) 0.244(7) 0.099(3) 0.011(4) 0.036(3) 0.019(5) 
C24 0.088(3) 0.130(4) 0.138(3) 0.011(3) 0.050(3) 0.025(3) 
C25 0.141(3) 0.128(4) 0.110(2) 0.034(3) 0.088(2) 0.035(3) 
C26 0.138(4) 0.169(5) 0.076(3) -0.004(3) 0.022(3) 0.073(4) 
C27 0.080(3) 0.062(3) 0.080(2) -0.011(2) 0.038(2) -0.020(2) 
C28 0.062(2) 0.077(3) 0.063(2) 0.001(2) 0.020(2) 0.011(2) 
C29 0.096(3) 0.087(3) 0.048(2) 0.009(2) 0.024(2) -0.031(2) 
C30 0.098(3) 0.083(3) 0.060(2) 0.009(2) 0.037(2) -0.037(2) 
C31 0.063(2) 0.063(2) 0.066(2) -0.004(2) 0.035(2) -0.010(2) 
C32 0.057(2) 0.072(2) 0.0505(15) -0.004(2) 0.0247(15) -0.005(2) 
C33 0.065(2) 0.063(2) 0.0522(15) -0.001(2) 0.0305(15) -0.012(2) 
C34 0.082(3) 0.090(3) 0.059(2) -0.007(2) 0.025(2) 0.026(2) 
C35 0.065(3) 0.103(3) 0.085(2) 0.004(2) 0.030(2) 0.031(2) 
C36 0.085(2) 0.069(2) 0.078(2) 0.006(2) 0.053(2) 0.018(2) 
C37 0.088(3) 0.128(4) 0.058(2) 0.001(2) 0.031(2) 0.054(3) 
C38 0.071(3) 0.127(4) 0.058(2) -0.012(2) 0.015(2) 0.036(3) 
C39 0.053(2) 0.063(3) 0.100(2) -0.017(2) 0.012(2) 0.007(2) 
C40 0.068(3) 0.061(3) 0.117(3) -0.011(2) 0.024(2) -0.003(2) 
C41 0.056(2) 0.083(3) 0.066(2) -0.021(2) 0.028(2) -0.017(2) 
C42 0.059(3) 0.084(3) 0.095(3) 0.004(2) -0.002(2) -0.014(3) 
C43 0.069(3) 0.061(3) 0.104(3) 0.002(2) 0.014(2) -0.002(2) 
C44 0.088(2) 0.062(3) 0.092(2) -0.013(2) 0.056(2) -0.002(2) 
C45 0.086(2) 0.070(3) 0.082(2) 0.010(2) 0.053(2) 0.011(2) 
C46 0.051(2) 0.077(3) 0.049(2) 0.009(2) 0.0219(14) 0.025(2) 
C47 0.058(2) 0.059(2) 0.081(2) -0.016(2) 0.032(2) 0.004(2) 
C48 0.053(2) 0.064(2) 0.074(2) -0.021(2) 0.024(2) 0.009(2) 
C49 0.066(2) 0.088(3) 0.079(2) 0.005(2) 0.031(2) -0.020(2) 
C50 0.130(3) 0.092(3) 0.107(2) 0.027(2) 0.092(2) 0.040(3) 
C51 0.121(3) 0.118(3) 0.066(2) 0.014(2) 0.046(2) 0.070(3) 
C52 0.075(3) 0.096(3) 0.074(2) -0.015(2) 0.035(2) -0.022(2) 
C53 0.085(3) 0.091(3) 0.068(2) -0.013(2) 0.038(2) -0.031(2) 
C54 0.075(2) 0.089(3) 0.065(2) 0.014(2) 0.038(2) 0.037(2) 
C55 0.056(2) 0.061(2) 0.063(2) -0.003(2) 0.018(2) -0.008(2) 
O1 0.625(27) 0.371(20) 0.323(14) -0.113(14) 0.244(15) -0.015(20) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 N6 2.167(3) . ? 
Mn1 N5 2.192(3) . ? 
Mn1 N3 2.264(3) . ? 
Mn1 N2 2.285(4) . ? 
Mn1 N1 2.293(3) . ? 
Mn1 N4 2.303(4) . ? 
Mn2 N12 2.186(3) . ? 
Mn2 N11 2.211(3) . ? 
Mn2 N8 2.278(3) . ? 
Mn2 N10 2.279(3) . ? 
Mn2 N7 2.300(3) . ? 
Mn2 N9 2.302(3) . ? 
S1 C27 1.602(4) . ? 
S2 C28 1.605(4) . ? 
S3 C55 1.622(4) . ? 
S4 C56 1.625(4) . ? 
N1 C5 1.311(5) . ? 
N1 C1 1.331(5) . ? 
N2 C10 1.317(5) . ? 
N2 C6 1.331(5) . ? 
N3 C15 1.314(4) . ? 
N3 C11 1.315(5) . ? 
N4 C16 1.325(5) . ? 
N4 C20 1.339(4) . ? 
N5 C28 1.163(5) . ? 
N6 C27 1.150(5) . ? 
N7 C29 1.328(4) . ? 
N7 C33 1.332(3) . ? 
N8 C38 1.314(4) . ? 
N8 C34 1.322(4) . ? 
N9 C43 1.324(4) . ? 
N9 C39 1.326(4) . ? 
N10 C48 1.340(4) . ? 
N10 C44 1.346(5) . ? 
N11 C55 1.144(4) . ? 
N12 C56 1.128(4) . ? 
C1 C2 1.356(6) . ? 
C2 C3 1.343(7) . ? 
C3 C4 1.387(7) . ? 
C3 C23 1.600(7) . ? 
C4 C5 1.342(6) . ? 
C6 C7 1.373(6) . ? 
C7 C8 1.371(6) . ? 
C8 C9 1.376(6) . ? 
C8 C24 1.514(7) . ? 
C9 C10 1.377(6) . ? 
C11 C12 1.370(6) . ? 
C12 C13 1.362(5) . ? 
C13 C14 1.367(6) . ? 
C13 C21 1.499(6) . ? 
C14 C15 1.374(6) . ? 
C16 C17 1.360(6) . ? 
C17 C18 1.392(5) . ? 
C18 C19 1.375(6) . ? 
C18 C25 1.499(6) . ? 
C19 C20 1.373(6) . ? 
C21 C26 1.528(7) 2_756 ? 
C22 C23 1.365(7) . ? 
C22 C24 1.616(6) 2_646 ? 
C24 C22 1.616(6) 2_656 ? 
C25 C26 1.504(7) . ? 
C26 C21 1.528(7) 2_746 ? 
C29 C30 1.363(5) . ? 
C30 C31 1.378(4) . ? 
C31 C32 1.384(5) . ? 
C31 C49 1.508(5) . ? 
C32 C33 1.373(5) . ? 
C34 C35 1.374(5) . ? 
C35 C36 1.383(5) . ? 
C36 C37 1.377(5) . ? 
C36 C50 1.518(5) . ? 
C37 C38 1.372(5) . ? 
C39 C40 1.379(5) . ? 
C40 C41 1.372(5) . ? 
C41 C42 1.374(5) . ? 
C41 C52 1.519(5) . ? 
C42 C43 1.368(5) . ? 
C44 C45 1.365(5) . ? 
C45 C46 1.381(5) . ? 
C46 C47 1.385(5) . ? 
C46 C54 1.509(5) . ? 
C47 C48 1.387(5) . ? 
C49 C51 1.524(5) 2_757 ? 
C50 C51 1.517(6) . ? 
C51 C49 1.524(5) 2_747 ? 
C52 C53 1.470(5) . ? 
C53 C54 1.542(5) 2_647 ? 
C54 C53 1.542(5) 2_657 ? 

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 
N6 Mn1 N5 178.76(12) . . ? 
N6 Mn1 N3 90.49(13) . . ? 
N5 Mn1 N3 90.67(12) . . ? 
N6 Mn1 N2 90.04(14) . . ? 
N5 Mn1 N2 90.32(13) . . ? 
N3 Mn1 N2 93.42(12) . . ? 
N6 Mn1 N1 89.45(13) . . ? 
N5 Mn1 N1 89.37(12) . . ? 
N3 Mn1 N1 176.83(13) . . ? 
N2 Mn1 N1 89.75(12) . . ? 
N6 Mn1 N4 89.33(13) . . ? 
N5 Mn1 N4 90.31(13) . . ? 
N3 Mn1 N4 86.39(12) . . ? 
N2 Mn1 N4 179.34(11) . . ? 
N1 Mn1 N4 90.44(12) . . ? 
N12 Mn2 N11 176.82(11) . . ? 
N12 Mn2 N8 91.45(11) . . ? 
N11 Mn2 N8 91.61(11) . . ? 
N12 Mn2 N10 90.11(11) . . ? 
N11 Mn2 N10 86.86(11) . . ? 
N8 Mn2 N10 177.53(11) . . ? 
N12 Mn2 N7 90.32(11) . . ? 
N11 Mn2 N7 89.02(10) . . ? 
N8 Mn2 N7 85.59(10) . . ? 
N10 Mn2 N7 96.32(10) . . ? 
N12 Mn2 N9 91.05(11) . . ? 
N11 Mn2 N9 89.92(11) . . ? 
N8 Mn2 N9 88.50(10) . . ? 
N10 Mn2 N9 89.56(10) . . ? 
N7 Mn2 N9 173.96(10) . . ? 
C5 N1 C1 116.3(4) . . ? 
C5 N1 Mn1 124.0(3) . . ? 
C1 N1 Mn1 119.6(3) . . ? 
C10 N2 C6 116.2(4) . . ? 
C10 N2 Mn1 122.8(3) . . ? 
C6 N2 Mn1 121.0(3) . . ? 
C15 N3 C11 115.8(4) . . ? 
C15 N3 Mn1 120.5(3) . . ? 
C11 N3 Mn1 123.5(2) . . ? 
C16 N4 C20 115.7(4) . . ? 
C16 N4 Mn1 124.0(2) . . ? 
C20 N4 Mn1 120.4(3) . . ? 
C28 N5 Mn1 152.0(3) . . ? 
C27 N6 Mn1 159.1(4) . . ? 
C29 N7 C33 115.5(3) . . ? 
C29 N7 Mn2 123.2(2) . . ? 
C33 N7 Mn2 120.5(2) . . ? 
C38 N8 C34 115.6(3) . . ? 
C38 N8 Mn2 121.5(2) . . ? 
C34 N8 Mn2 122.9(2) . . ? 
C43 N9 C39 116.0(3) . . ? 
C43 N9 Mn2 122.0(3) . . ? 
C39 N9 Mn2 121.8(2) . . ? 
C48 N10 C44 117.5(3) . . ? 
C48 N10 Mn2 117.9(2) . . ? 
C44 N10 Mn2 123.9(2) . . ? 
C55 N11 Mn2 152.2(3) . . ? 
C56 N12 Mn2 168.8(3) . . ? 
N1 C1 C2 122.6(4) . . ? 
C3 C2 C1 120.8(5) . . ? 
C2 C3 C4 116.6(4) . . ? 
C2 C3 C23 116.9(5) . . ? 
C4 C3 C23 126.2(5) . . ? 
C5 C4 C3 119.1(5) . . ? 
N1 C5 C4 124.4(4) . . ? 
N2 C6 C7 123.0(4) . . ? 
C8 C7 C6 120.4(5) . . ? 
C7 C8 C9 116.9(5) . . ? 
C7 C8 C24 120.7(4) . . ? 
C9 C8 C24 122.4(5) . . ? 
C8 C9 C10 118.8(5) . . ? 
N2 C10 C9 124.7(4) . . ? 
N3 C11 C12 123.8(4) . . ? 
C13 C12 C11 121.2(4) . . ? 
C12 C13 C14 114.5(4) . . ? 
C12 C13 C21 124.8(4) . . ? 
C14 C13 C21 120.7(4) . . ? 
C13 C14 C15 121.5(3) . . ? 
N3 C15 C14 123.2(4) . . ? 
N4 C16 C17 124.7(3) . . ? 
C16 C17 C18 119.6(4) . . ? 
C19 C18 C17 116.4(4) . . ? 
C19 C18 C25 121.2(3) . . ? 
C17 C18 C25 122.3(4) . . ? 
C20 C19 C18 120.0(3) . . ? 
N4 C20 C19 123.6(4) . . ? 
C13 C21 C26 112.3(4) . 2_756 ? 
C23 C22 C24 109.5(4) . 2_646 ? 
C22 C23 C3 104.9(4) . . ? 
C8 C24 C22 108.7(4) . 2_656 ? 
C18 C25 C26 112.3(4) . . ? 
C25 C26 C21 114.7(4) . 2_746 ? 
N6 C27 S1 177.6(4) . . ? 
N5 C28 S2 179.2(4) . . ? 
N7 C29 C30 124.5(3) . . ? 
C29 C30 C31 120.8(3) . . ? 
C30 C31 C32 114.8(3) . . ? 
C30 C31 C49 123.9(3) . . ? 
C32 C31 C49 121.3(3) . . ? 
C33 C32 C31 121.0(3) . . ? 
N7 C33 C32 123.4(3) . . ? 
N8 C34 C35 124.7(3) . . ? 
C34 C35 C36 119.2(4) . . ? 
C37 C36 C35 116.0(4) . . ? 
C37 C36 C50 120.9(3) . . ? 
C35 C36 C50 123.1(3) . . ? 
C38 C37 C36 120.1(3) . . ? 
N8 C38 C37 124.3(4) . . ? 
N9 C39 C40 123.4(3) . . ? 
C41 C40 C39 120.7(4) . . ? 
C40 C41 C42 115.2(4) . . ? 
C40 C41 C52 123.0(4) . . ? 
C42 C41 C52 121.9(3) . . ? 
C43 C42 C41 121.1(4) . . ? 
N9 C43 C42 123.5(4) . . ? 
N10 C44 C45 124.2(4) . . ? 
C44 C45 C46 119.4(4) . . ? 
C45 C46 C47 116.2(3) . . ? 
C45 C46 C54 122.2(4) . . ? 
C47 C46 C54 121.6(3) . . ? 
C46 C47 C48 122.2(3) . . ? 
N10 C48 C47 120.3(4) . . ? 
C31 C49 C51 113.4(3) . 2_757 ? 
C51 C50 C36 112.0(4) . . ? 
C50 C51 C49 114.8(3) . 2_747 ? 
C53 C52 C41 114.3(3) . . ? 
C52 C53 C54 112.9(3) . 2_647 ? 
C46 C54 C53 114.4(3) . 2_657 ? 
N11 C55 S3 179.4(2) . . ? 
N12 C56 S4 178.2(4) . . ? 

_refine_diff_density_max    0.404 
_refine_diff_density_min   -0.351 
_refine_diff_density_rms    0.043 


data_c2c 
_database_code_CSD                  163570

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C26 H28 Mn N10' 
_chemical_formula_weight          535.52 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Mn'  'Mn'   0.3368   0.7283 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    C2/C 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y, -z+1/2' 
'x+1/2, y+1/2, z' 
'-x+1/2, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x, -y, z-1/2' 
'-x+1/2, -y+1/2, -z' 
'x+1/2, -y+1/2, z-1/2' 

_cell_length_a                    19.439(4) 
_cell_length_b                    7.1280(14) 
_cell_length_c                    21.489(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  112.76(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2745.8(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     291(2) 
_cell_measurement_reflns_used     190 
_cell_measurement_theta_min       2 
_cell_measurement_theta_max       25.5 

_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.295 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1116 
_exptl_absorpt_coefficient_mu     0.515 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.9041 
_exptl_absorpt_correction_T_max   0.9041 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       291(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   R-axis-IV 
_diffrn_measurement_method        'Osillation   frames' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2413 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0752 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        9 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        25 
_diffrn_reflns_theta_min          2.06 
_diffrn_reflns_theta_max          27.51 
_reflns_number_total              2413 
_reflns_number_gt                 1936 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        raxis 
_computing_cell_refinement        raxis 
_computing_data_reduction         raxis 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     texsan 
_computing_publication_material   texsan 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00183(16) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2413 
_refine_ls_number_parameters      186 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0979 
_refine_ls_R_factor_gt            0.0613 
_refine_ls_wR_factor_ref          0.0901 
_refine_ls_wR_factor_gt           0.0813 
_refine_ls_goodness_of_fit_ref    1.097 
_refine_ls_restrained_S_all       1.097 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

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_symetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Mn1 Mn 0.0000 0.0000 0.0000 0.03244(11) Uani 1 2 d S . . 
N1 N 0.06785(10) -0.2502(2) 0.03831(8) 0.0464(5) Uani 1 1 d . . . 
N2 N 0.12930(10) -0.2906(2) 0.07375(8) 0.0464(5) Uani 1 1 d . . . 
N3 N 0.18892(12) -0.3353(4) 0.11046(13) 0.0982(9) Uani 1 1 d . . . 
N4 N 0.05119(9) 0.1511(2) 0.10473(7) 0.0376(5) Uani 1 1 d . . . 
N5 N -0.08879(8) -0.1242(2) 0.03407(7) 0.0373(5) Uani 1 1 d . . . 
C1 C 0.09305(14) 0.0604(3) 0.16066(9) 0.0581(7) Uani 1 1 d . . . 
H1A H 0.1040 -0.0651 0.1569 0.070 Uiso 1 1 calc R . . 
C2 C 0.12128(14) 0.1414(3) 0.22385(10) 0.0674(8) Uani 1 1 d . . . 
H2A H 0.1503 0.0703 0.2610 0.081 Uiso 1 1 calc R . . 
C3 C 0.10689(11) 0.3258(3) 0.23233(9) 0.0432(6) Uani 1 1 d . . . 
C4 C 0.06495(13) 0.4211(3) 0.17431(10) 0.0538(7) Uani 1 1 d . . . 
H4A H 0.0543 0.5474 0.1767 0.065 Uiso 1 1 calc R . . 
C5 C 0.03858(12) 0.3308(3) 0.11258(9) 0.0465(6) Uani 1 1 d . . . 
H5A H 0.0105 0.3998 0.0745 0.056 Uiso 1 1 calc R . . 
C6 C 0.13770(13) 0.4185(3) 0.30101(9) 0.0535(7) Uani 1 1 d . . . 
H6A H 0.0968 0.4742 0.3098 0.064 Uiso 1 1 calc R . . 
H6B H 0.1602 0.3233 0.3351 0.064 Uiso 1 1 calc R . . 
C7 C 0.19501(13) 0.5683(3) 0.30756(10) 0.0565(7) Uani 1 1 d . . . 
H7B H 0.2294(10) 0.529(3) 0.2892(8) 0.061(6) Uiso 1 1 d . . . 
H7A H 0.1679(12) 0.681(3) 0.2760(10) 0.086(8) Uiso 1 1 d . . . 
C8 C -0.23802(12) -0.3648(4) 0.11900(10) 0.0586(7) Uani 1 1 d . . . 
H8B H -0.2640(12) -0.487(3) 0.0919(10) 0.081(7) Uiso 1 1 d . . . 
H8A H -0.2737(11) -0.274(3) 0.1187(9) 0.063(7) Uiso 1 1 d . . . 
C9 C -0.10701(11) -0.3059(3) 0.02718(9) 0.0411(6) Uani 1 1 d . . . 
H9A H -0.0861 -0.3816 0.0039 0.049 Uiso 1 1 calc R . . 
C10 C -0.15509(11) -0.3883(3) 0.05256(9) 0.0465(7) Uani 1 1 d . . . 
H10A H -0.1660 -0.5155 0.0458 0.056 Uiso 1 1 calc R . . 
C11 C -0.18708(11) -0.2807(3) 0.08825(9) 0.0420(6) Uani 1 1 d . . . 
C12 C -0.17023(12) -0.0918(3) 0.09370(10) 0.0486(6) Uani 1 1 d . . . 
H12A H -0.1913 -0.0124 0.1158 0.058 Uiso 1 1 calc R . . 
C13 C -0.12218(11) -0.0210(3) 0.06639(9) 0.0479(6) Uani 1 1 d . . . 
H13A H -0.1123 0.1071 0.0707 0.058 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Mn1 0.0411(2) 0.0252(2) 0.02729(16) -0.0008(2) 0.00921(15) 0.0008(2) 
N1 0.0519(11) 0.0322(10) 0.0432(8) 0.0015(8) 0.0053(8) 0.0068(9) 
N2 0.0482(10) 0.0319(10) 0.0567(9) -0.0132(8) 0.0176(8) -0.0002(9) 
N3 0.0473(14) 0.0860(17) 0.1297(19) -0.0183(16) -0.0006(14) 0.0199(14) 
N4 0.0453(9) 0.0338(9) 0.0279(7) -0.0018(8) 0.0079(7) 0.0007(8) 
N5 0.0448(9) 0.0297(9) 0.0361(7) 0.0009(7) 0.0143(7) 0.0028(8) 
C1 0.0889(17) 0.0405(13) 0.0336(10) -0.0026(9) 0.0111(11) 0.0159(13) 
C2 0.0985(19) 0.0542(15) 0.0320(10) -0.0036(11) 0.0061(12) 0.0216(15) 
C3 0.0501(12) 0.0439(13) 0.0342(9) -0.0077(10) 0.0148(8) -0.0041(11) 
C4 0.0734(16) 0.0322(11) 0.0445(11) -0.0104(10) 0.0104(11) 0.0011(12) 
C5 0.0609(14) 0.0321(12) 0.0353(9) 0.0004(10) 0.0062(10) 0.0050(11) 
C6 0.0653(14) 0.0561(14) 0.0364(10) -0.0132(10) 0.0167(10) -0.0061(13) 
C7 0.0536(13) 0.0716(16) 0.0475(10) -0.0260(11) 0.0231(10) -0.0129(13) 
C8 0.0434(13) 0.0780(17) 0.0527(11) 0.0302(12) 0.0166(10) 0.0071(14) 
C9 0.0528(12) 0.0320(11) 0.0363(9) 0.0014(9) 0.0148(9) 0.0050(11) 
C10 0.0507(13) 0.0343(12) 0.0447(11) 0.0109(10) 0.0076(10) -0.0029(11) 
C11 0.0356(11) 0.0517(13) 0.0314(9) 0.0140(10) 0.0050(8) 0.0040(11) 
C12 0.0529(13) 0.0536(15) 0.0421(10) 0.0009(10) 0.0213(9) 0.0046(12) 
C13 0.0602(12) 0.0317(12) 0.0552(10) -0.0040(11) 0.0260(9) -0.0012(12) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 N1 2.1811(17) . ? 
Mn1 N1 2.1811(17) 5 ? 
Mn1 N5 2.2969(17) . ? 
Mn1 N5 2.2969(17) 5 ? 
Mn1 N4 2.3414(15) 5 ? 
Mn1 N4 2.3414(15) . ? 
N1 N2 1.177(2) . ? 
N2 N3 1.166(3) . ? 
N4 C5 1.327(3) . ? 
N4 C1 1.329(2) . ? 
N5 C9 1.336(3) . ? 
N5 C13 1.339(3) . ? 
C1 C2 1.379(3) . ? 
C2 C3 1.370(3) . ? 
C3 C4 1.376(3) . ? 
C3 C6 1.513(3) . ? 
C4 C5 1.382(3) . ? 
C6 C7 1.510(3) . ? 
C7 C8 1.548(3) 2_565 ? 
C8 C11 1.511(3) . ? 
C8 C7 1.548(3) 2_545 ? 
C9 C10 1.382(3) . ? 
C10 C11 1.390(3) . ? 
C11 C12 1.380(3) . ? 
C12 C13 1.377(3) . ? 

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 
N1 Mn1 N1 180.00(14) . 5 ? 
N1 Mn1 N5 89.08(6) . . ? 
N1 Mn1 N5 90.92(6) 5 . ? 
N1 Mn1 N5 90.92(6) . 5 ? 
N1 Mn1 N5 89.08(6) 5 5 ? 
N5 Mn1 N5 180.00(6) . 5 ? 
N1 Mn1 N4 87.53(6) . 5 ? 
N1 Mn1 N4 92.47(6) 5 5 ? 
N5 Mn1 N4 92.11(6) . 5 ? 
N5 Mn1 N4 87.89(6) 5 5 ? 
N1 Mn1 N4 92.47(6) . . ? 
N1 Mn1 N4 87.53(6) 5 . ? 
N5 Mn1 N4 87.89(6) . . ? 
N5 Mn1 N4 92.11(6) 5 . ? 
N4 Mn1 N4 180.00(4) 5 . ? 
N2 N1 Mn1 139.33(14) . . ? 
N3 N2 N1 177.1(3) . . ? 
C5 N4 C1 115.64(16) . . ? 
C5 N4 Mn1 122.37(11) . . ? 
C1 N4 Mn1 121.96(14) . . ? 
C9 N5 C13 115.42(19) . . ? 
C9 N5 Mn1 122.55(14) . . ? 
C13 N5 Mn1 121.89(13) . . ? 
N4 C1 C2 123.9(2) . . ? 
C3 C2 C1 120.6(2) . . ? 
C2 C3 C4 115.63(18) . . ? 
C2 C3 C6 121.65(18) . . ? 
C4 C3 C6 122.7(2) . . ? 
C3 C4 C5 120.6(2) . . ? 
N4 C5 C4 123.58(18) . . ? 
C7 C6 C3 113.54(18) . . ? 
C6 C7 C8 113.64(19) . 2_565 ? 
C11 C8 C7 112.41(18) . 2_545 ? 
N5 C9 C10 124.0(2) . . ? 
C9 C10 C11 119.9(2) . . ? 
C12 C11 C10 116.3(2) . . ? 
C12 C11 C8 121.6(2) . . ? 
C10 C11 C8 122.1(2) . . ? 
C13 C12 C11 120.0(2) . . ? 
N5 C13 C12 124.4(2) . . ? 

_diffrn_measured_fraction_theta_max    0.8763 
_diffrn_reflns_theta_full              27.51 
_diffrn_measured_fraction_theta_full   0.8763 
_refine_diff_density_max    0.198 
_refine_diff_density_min   -0.236 
_refine_diff_density_rms    0.047