#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312292.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_4312292
loop_
_publ_author_name
'Dohyun Moon'
'Jiheh Song'
'Beom Jin Kim'
'Byoung Jin Suh'
'Myoung Soo Lah'
_publ_contact_author_address
;
Department of Chemistry and Applied Chemistry, 
College of Science and Technology, Hanyang University, 
1271 Sa-1-dong, Ansan, Kyunggi-Do 426-791, 
Korea
;
_publ_contact_author_email       mslah@hanyang.ac.kr
_publ_contact_author_fax         +82-31-407-3863
_publ_contact_author_name
;
Myoung Soo Lah
;
_publ_contact_author_phone       +82-31-400-5496
_publ_section_title
;
 Three-Dimensional Helical Coordination Networks of a Hexanuclear
 Manganese Metallamacrocycle as a Helical Tecton
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8230
_journal_page_last               8232
_journal_paper_doi               10.1021/ic049393j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C94 H134 Mn4 N12 O14'
_chemical_formula_weight         1875.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   51.668(5)
_cell_length_b                   51.668(5)
_cell_length_c                   20.345(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.57
_cell_volume                     47036(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            65842
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.8150
_exptl_absorpt_correction_T_min  0.7839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagon
_exptl_crystal_F_000             17892
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         18449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0818
_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)+(0.1607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2258
_refine_ls_wR_factor_ref         0.2540
_reflns_number_gt                8763
_reflns_number_total             18449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049393jsi20040920_014630_1.cif
_cod_data_source_block           network_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        47035(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Mn1A Mn 0.599830(16) 0.022153(16) 0.96670(4) 0.0570(3) Uani 1 1 d . . .
O1A O 0.63461(8) 0.04856(8) 1.0113(2) 0.0703(11) Uani 1 1 d . . .
O2A O 0.60776(7) 0.10333(7) 0.90971(19) 0.0621(10) Uani 1 1 d . . .
O3A O 0.56321(7) 0.00075(7) 0.91718(19) 0.0604(9) Uani 1 1 d . . .
N1A N 0.59690(8) 0.05556(9) 0.9306(2) 0.0541(11) Uani 1 1 d . . .
N2A N 0.57189(8) 0.04732(8) 0.8898(2) 0.0540(11) Uani 1 1 d . . .
N3A N 0.62353(10) 0.01529(10) 0.8796(3) 0.0708(13) Uani 1 1 d . . .
C1A C 0.64873(12) 0.07846(12) 1.0152(3) 0.0691(16) Uani 1 1 d . . .
C2A C 0.67255(17) 0.09232(16) 1.0574(4) 0.107(3) Uani 1 1 d . . .
H2A H 0.6769 0.0802 1.0851 0.129 Uiso 1 1 calc R . .
C3A C 0.6901(2) 0.12217(19) 1.0617(5) 0.137(4) Uani 1 1 d . . .
H3A H 0.7068 0.1306 1.0906 0.164 Uiso 1 1 calc R . .
C4A C 0.68347(16) 0.14096(15) 1.0226(5) 0.115(3) Uani 1 1 d . . .
H4A H 0.6958 0.1621 1.0241 0.138 Uiso 1 1 calc R . .
C5A C 0.65905(13) 0.12784(13) 0.9830(4) 0.0811(19) Uani 1 1 d . . .
H5A H 0.6541 0.1402 0.9577 0.097 Uiso 1 1 calc R . .
C6A C 0.64098(11) 0.09682(11) 0.9782(3) 0.0604(14) Uani 1 1 d . . .
C7A C 0.61427(10) 0.08522(11) 0.9371(3) 0.0542(13) Uani 1 1 d . . .
C8A C 0.55603(11) 0.01830(11) 0.8861(3) 0.0575(14) Uani 1 1 d . . .
C9A C 0.52820(12) 0.00391(13) 0.8456(3) 0.0700(16) Uani 1 1 d . . .
H9A1 H 0.5109 -0.0061 0.8758 0.084 Uiso 1 1 calc R . .
H9A2 H 0.5265 0.0199 0.8225 0.084 Uiso 1 1 calc R . .
C10A C 0.5259(3) -0.0175(4) 0.7979(6) 0.240(9) Uani 1 1 d . . .
C11A C 0.5463(3) -0.0109(3) 0.7456(6) 0.184(5) Uani 1 1 d . . .
C12A C 0.5429(3) -0.0418(4) 0.7053(7) 0.217(6) Uani 1 1 d . . .
C13A C 0.5094(3) -0.0581(3) 0.6715(7) 0.193(5) Uani 1 1 d . . .
C14A C 0.5104(4) -0.0821(3) 0.6242(8) 0.233(7) Uani 1 1 d . . .
C15A C 0.4748(4) -0.1015(4) 0.5930(8) 0.234(7) Uani 1 1 d . . .
C16A C 0.4739(5) -0.1229(4) 0.5407(9) 0.278(10) Uani 1 1 d . . .
C17A C 0.4421(5) -0.1400(4) 0.5177(9) 0.294(11) Uani 1 1 d . . .
C18A C 0.4453(5) -0.1584(5) 0.4629(11) 0.308(12) Uani 1 1 d . . .
C19A C 0.4117(6) -0.1750(6) 0.4304(14) 0.362(14) Uani 1 1 d . . .
C20A C 0.60765(18) -0.00969(19) 0.8464(5) 0.127(3) Uani 1 1 d . . .
H20A H 0.5873 -0.0223 0.8583 0.152 Uiso 1 1 calc R . .
C21A C 0.61903(19) -0.01836(19) 0.7955(5) 0.142(4) Uani 1 1 d . . .
H21A H 0.6063 -0.0360 0.7716 0.170 Uiso 1 1 calc R . .
C22A C 0.64832(15) -0.00196(14) 0.7788(4) 0.100(2) Uani 1 1 d . . .
C23A C 0.66476(17) 0.02254(16) 0.8182(5) 0.111(3) Uani 1 1 d . . .
H23A H 0.6858 0.0344 0.8128 0.134 Uiso 1 1 calc R . .
C24A C 0.65035(18) 0.02979(16) 0.8658(4) 0.101(2) Uani 1 1 d . . .
H24A H 0.6622 0.0476 0.8902 0.121 Uiso 1 1 calc R . .
C25A C 0.6614(2) -0.01081(16) 0.7221(5) 0.144(4) Uani 1 1 d . . .
H25A H 0.6640 0.0022 0.6839 0.172 Uiso 1 1 calc R . .
H25B H 0.6813 -0.0073 0.7349 0.172 Uiso 1 1 calc R . .
Mn1B Mn 0.568138(16) 0.088165(16) 0.87022(4) 0.0578(3) Uani 1 1 d . . .
O1B O 0.58122(8) 0.09382(8) 0.7836(2) 0.0752(11) Uani 1 1 d . . .
O2B O 0.48715(8) 0.05253(8) 0.77151(19) 0.0688(10) Uani 1 1 d . . .
O3B O 0.54799(7) 0.08125(7) 0.95447(18) 0.0586(9) Uani 1 1 d . . .
O4B O 0.57276(9) 0.13336(9) 0.8742(3) 0.0855(14) Uani 1 1 d . . .
N1B N 0.52708(8) 0.07030(9) 0.8403(2) 0.0550(11) Uani 1 1 d . . .
N2B N 0.50586(9) 0.06109(9) 0.8907(2) 0.0531(10) Uani 1 1 d . . .
N3B N 0.54931(14) 0.15022(11) 0.8108(4) 0.107(2) Uani 1 1 d . . .
C1B C 0.56638(13) 0.08839(13) 0.7274(4) 0.0719(16) Uani 1 1 d . . .
C2B C 0.58334(17) 0.09668(17) 0.6699(4) 0.101(2) Uani 1 1 d . . .
H2B H 0.6045 0.1056 0.6725 0.122 Uiso 1 1 calc R . .
C3B C 0.5697(2) 0.0920(2) 0.6094(5) 0.129(3) Uani 1 1 d . . .
H3B H 0.5812 0.0974 0.5703 0.155 Uiso 1 1 calc R . .
C4B C 0.5384(2) 0.0792(2) 0.6065(4) 0.133(3) Uani 1 1 d . . .
H4B H 0.5286 0.0764 0.5655 0.159 Uiso 1 1 calc R . .
C5B C 0.52258(16) 0.07075(17) 0.6634(4) 0.100(2) Uani 1 1 d . . .
H5B H 0.5014 0.0610 0.6606 0.120 Uiso 1 1 calc R . .
C6B C 0.53504(12) 0.07530(12) 0.7241(3) 0.0653(15) Uani 1 1 d . . .
C7B C 0.51582(12) 0.06568(12) 0.7815(3) 0.0613(14) Uani 1 1 d . . .
C8B C 0.51887(11) 0.06817(11) 0.9473(3) 0.0555(13) Uani 1 1 d . . .
C9B C 0.50080(11) 0.06285(12) 1.0079(3) 0.0648(15) Uani 1 1 d . . .
H9B1 H 0.5115 0.0607 1.0460 0.078 Uiso 1 1 calc R . .
H9B2 H 0.4814 0.0441 1.0033 0.078 Uiso 1 1 calc R . .
C10B C 0.49522(13) 0.08961(13) 1.0197(3) 0.0781(18) Uani 1 1 d . . .
C11B C 0.47396(14) 0.08211(14) 1.0812(4) 0.091(2) Uani 1 1 d . . .
C12B C 0.46658(16) 0.10784(15) 1.0907(4) 0.104(3) Uani 1 1 d . . .
C13B C 0.44386(17) 0.09904(16) 1.1476(4) 0.110(3) Uani 1 1 d . . .
C14B C 0.4377(2) 0.1255(2) 1.1585(5) 0.136(3) Uani 1 1 d . . .
C15B C 0.4141(2) 0.1166(2) 1.2140(6) 0.157(4) Uani 1 1 d . . .
C16B C 0.4089(3) 0.1429(3) 1.2330(7) 0.193(6) Uani 1 1 d . . .
C17B C 0.3816(3) 0.1308(3) 1.2818(6) 0.184(5) Uani 1 1 d . . .
C18B C 0.3744(3) 0.1576(3) 1.2960(7) 0.201(6) Uani 1 1 d . . .
C19B C 0.3480(3) 0.1473(4) 1.3409(9) 0.271(9) Uani 1 1 d . . .
C20B C 0.5679(3) 0.1453(2) 0.8419(7) 0.211(8) Uani 1 1 d . . .
H20B H 0.5868 0.1608 0.8275 0.253 Uiso 1 1 calc R . .
C21B C 0.51936(19) 0.1378(3) 0.8320(6) 0.223(7) Uani 1 1 d . . .
H21B H 0.5063 0.1210 0.8035 0.335 Uiso 1 1 calc R . .
H21C H 0.5134 0.1531 0.8297 0.335 Uiso 1 1 calc R . .
H21D H 0.5176 0.1308 0.8774 0.335 Uiso 1 1 calc R . .
C22B C 0.5583(2) 0.16621(19) 0.7516(5) 0.135(3) Uani 1 1 d . . .
H22A H 0.5792 0.1822 0.7553 0.203 Uiso 1 1 calc R . .
H22B H 0.5456 0.1749 0.7423 0.203 Uiso 1 1 calc R . .
H22C H 0.5565 0.1527 0.7158 0.203 Uiso 1 1 calc R . .
Mn1C Mn 0.459776(16) 0.038050(18) 0.84776(4) 0.0601(3) Uani 1 1 d . . .
O1C O 0.45539(8) 0.07149(8) 0.8508(2) 0.0686(10) Uani 1 1 d . . .
O2C O 0.40086(7) 0.01494(8) 1.0037(2) 0.0650(10) Uani 1 1 d . . .
O3C O 0.45894(7) 0.00012(8) 0.85526(19) 0.0609(9) Uani 1 1 d . . .
N1C N 0.43305(8) 0.02090(8) 0.9216(2) 0.0558(11) Uani 1 1 d . . .
N2C N 0.42820(9) -0.00764(9) 0.9420(2) 0.0603(12) Uani 1 1 d . . .
N3C N 0.42268(11) 0.01690(13) 0.7720(3) 0.0842(16) Uani 1 1 d . . .
C1C C 0.43775(13) 0.07703(12) 0.8877(3) 0.0698(16) Uani 1 1 d . . .
C2C C 0.43645(18) 0.10345(14) 0.8722(4) 0.098(2) Uani 1 1 d . . .
H2C H 0.4484 0.1162 0.8377 0.117 Uiso 1 1 calc R . .
C3C C 0.4183(2) 0.11035(18) 0.9064(5) 0.124(3) Uani 1 1 d . . .
H3C H 0.4176 0.1278 0.8948 0.148 Uiso 1 1 calc R . .
C4C C 0.4004(2) 0.09235(18) 0.9588(5) 0.128(3) Uani 1 1 d . . .
H4C H 0.3875 0.0973 0.9822 0.154 Uiso 1 1 calc R . .
C5C C 0.40219(17) 0.06710(15) 0.9753(4) 0.095(2) Uani 1 1 d . . .
H5C H 0.3909 0.0551 1.0115 0.114 Uiso 1 1 calc R . .
C6C C 0.42020(12) 0.05894(12) 0.9398(3) 0.0639(15) Uani 1 1 d . . .
C7C C 0.41800(11) 0.03043(11) 0.9569(3) 0.0533(13) Uani 1 1 d . . .
C8C C 0.44295(11) -0.01569(12) 0.9047(3) 0.0599(14) Uani 1 1 d . . .
C9C C 0.44286(16) -0.04420(14) 0.9200(4) 0.096(2) Uani 1 1 d . . .
H9C1 H 0.4264 -0.0560 0.9513 0.115 Uiso 1 1 calc R . .
H9C2 H 0.4619 -0.0391 0.9423 0.115 Uiso 1 1 calc R . .
C10C C 0.43919(18) -0.06381(16) 0.8608(5) 0.110(3) Uani 1 1 d . . .
C11C C 0.4065(3) -0.0777(2) 0.8433(6) 0.152(4) Uani 1 1 d . . .
C12C C 0.4011(4) -0.1013(3) 0.7870(7) 0.217(7) Uani 1 1 d . . .
C13C C 0.3654(5) -0.1174(4) 0.7683(9) 0.267(9) Uani 1 1 d . . .
C14C C 0.3675(5) -0.1390(5) 0.7026(14) 0.334(12) Uani 1 1 d . . .
C15C C 0.3373(5) -0.1582(10) 0.655(2) 0.76(5) Uani 1 1 d . . .
C20C C 0.4206(2) 0.0292(3) 0.7263(6) 0.196(6) Uani 1 1 d . . .
H20C H 0.4371 0.0486 0.7182 0.235 Uiso 1 1 calc R . .
C21C C 0.3969(3) 0.0190(3) 0.6813(9) 0.273(11) Uani 1 1 d . . .
H21E H 0.3956 0.0330 0.6533 0.327 Uiso 1 1 calc R . .
C22C C 0.3777(3) -0.0076(3) 0.6771(5) 0.143(4) Uani 1 1 d . . .
C23C C 0.3731(2) -0.0238(2) 0.7405(7) 0.154(4) Uani 1 1 d . . .
H23C H 0.3553 -0.0420 0.7495 0.185 Uiso 1 1 calc R . .
C24C C 0.39647(19) -0.0105(2) 0.7861(5) 0.126(3) Uani 1 1 d . . .
H24C H 0.3947 -0.0201 0.8271 0.151 Uiso 1 1 calc R . .
C25C C 0.3512(3) -0.0237(3) 0.6305(6) 0.196(6) Uani 1 1 d . . .
H25C H 0.3577 -0.0300 0.5907 0.235 Uiso 1 1 calc R . .
H25D H 0.3355 -0.0420 0.6522 0.235 Uiso 1 1 calc R . .
Mn1D Mn 0.920946(18) 0.020956(18) 0.53090(6) 0.0849(4) Uani 1 1 d . . .
O1D O 0.89722(9) 0.02811(8) 0.4732(3) 0.114(2) Uani 1 1 d . . .
O2D O 0.87952(8) -0.05928(8) 0.4300(3) 0.0929(15) Uani 1 1 d . . .
O3D O 0.94014(8) 0.00617(8) 0.5883(2) 0.0821(13) Uani 1 1 d . . .
O4D O 0.88787(10) 0.01263(10) 0.6139(3) 0.129(2) Uani 1 1 d . . .
N1D N 0.90505(9) -0.01884(9) 0.4959(3) 0.0778(16) Uani 1 1 d . . .
N2D N 0.91647(10) -0.03605(10) 0.5267(3) 0.0727(14) Uani 1 1 d . . .
N3D N 0.88004(14) 0.04015(15) 0.6900(4) 0.107(2) Uani 1 1 d . . .
C1D C 0.87909(14) 0.01133(14) 0.4271(6) 0.131(4) Uani 1 1 d . . .
C2D C 0.8646(2) 0.02322(17) 0.3892(8) 0.224(8) Uani 1 1 d . . .
H2D H 0.8685 0.0429 0.3980 0.269 Uiso 1 1 calc R . .
C3D C 0.8454(3) 0.0074(2) 0.3411(9) 0.255(9) Uani 1 1 d . . .
H3D H 0.8343 0.0151 0.3198 0.306 Uiso 1 1 calc R . .
C4D C 0.8416(2) -0.0200(2) 0.3222(8) 0.227(8) Uani 1 1 d . . .
H4D H 0.8298 -0.0300 0.2846 0.273 Uiso 1 1 calc R . .
C5D C 0.85490(17) -0.03296(18) 0.3583(6) 0.147(4) Uani 1 1 d . . .
H5D H 0.8511 -0.0524 0.3474 0.177 Uiso 1 1 calc R . .
C6D C 0.87371(13) -0.01759(14) 0.4102(5) 0.111(3) Uani 1 1 d . . .
C7D C 0.88686(12) -0.03239(13) 0.4475(4) 0.087(2) Uani 1 1 d . . .
C8D C 0.93370(13) -0.02104(13) 0.5736(3) 0.0698(16) Uani 1 1 d . . .
C9D C 0.94766(16) -0.03475(15) 0.6164(4) 0.098(2) Uani 1 1 d . . .
H9D1 H 0.9679 -0.0191 0.6305 0.117 Uiso 1 1 calc R . .
H9D2 H 0.9496 -0.0500 0.5912 0.117 Uiso 1 1 calc R . .
C10D C 0.9278(3) -0.0492(3) 0.6772(6) 0.174(5) Uani 1 1 d . . .
C11D C 0.9472(4) -0.0610(4) 0.7256(8) 0.237(8) Uani 1 1 d . . .
C12D C 0.9349(11) -0.0812(8) 0.7855(17) 0.58(3) Uani 1 1 d . . .
C20D C 0.88388(13) 0.03351(14) 0.6304(5) 0.086(2) Uani 1 1 d . . .
H20D H 0.8836 0.0459 0.5961 0.103 Uiso 1 1 calc R . .
C21D C 0.8777(4) 0.0202(4) 0.7464(7) 0.255(8) Uani 1 1 d . . .
H21F H 0.8574 0.0028 0.7479 0.383 Uiso 1 1 calc R . .
H21G H 0.8819 0.0313 0.7878 0.383 Uiso 1 1 calc R . .
H21H H 0.8921 0.0133 0.7403 0.383 Uiso 1 1 calc R . .
C22D C 0.87556(17) 0.06560(17) 0.7040(4) 0.108(2) Uani 1 1 d . . .
H22D H 0.8790 0.0774 0.6639 0.163 Uiso 1 1 calc R . .
H22E H 0.8896 0.0782 0.7381 0.163 Uiso 1 1 calc R . .
H22F H 0.8550 0.0582 0.7192 0.163 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
_geom_angle_publ_flag
O1A Mn1A O3A 170.16(15) . . ?
O1A Mn1A N1A 90.49(16) . . ?
O3A Mn1A N1A 79.79(15) . . ?
O1A Mn1A O2C 95.99(15) . 10_657 ?
O3A Mn1A O2C 93.76(14) . 10_657 ?
N1A Mn1A O2C 173.40(17) . 10_657 ?
O1A Mn1A N2C 93.83(17) . 10_657 ?
O3A Mn1A N2C 87.51(16) . 10_657 ?
N1A Mn1A N2C 106.56(16) . 10_657 ?
O2C Mn1A N2C 74.35(15) 10_657 10_657 ?
O1A Mn1A N3A 95.52(18) . . ?
O3A Mn1A N3A 87.37(17) . . ?
N1A Mn1A N3A 97.49(18) . . ?
O2C Mn1A N3A 80.66(17) 10_657 . ?
N2C Mn1A N3A 154.08(16) 10_657 . ?
C1A O1A Mn1A 130.0(3) . . ?
C7A O2A Mn1B 119.6(3) . . ?
C8A O3A Mn1A 113.2(3) . . ?
C7A N1A N2A 113.0(4) . . ?
C7A N1A Mn1A 132.2(4) . . ?
N2A N1A Mn1A 114.8(3) . . ?
C8A N2A N1A 109.6(4) . . ?
C8A N2A Mn1B 140.4(3) . . ?
N1A N2A Mn1B 108.5(3) . . ?
C24A N3A C20A 116.0(6) . . ?
C24A N3A Mn1A 127.5(5) . . ?
C20A N3A Mn1A 115.5(4) . . ?
O1A C1A C2A 117.8(6) . . ?
O1A C1A C6A 124.6(5) . . ?
C2A C1A C6A 117.6(5) . . ?
C3A C2A C1A 123.7(7) . . ?
C2A C3A C4A 119.3(7) . . ?
C5A C4A C3A 118.1(6) . . ?
C4A C5A C6A 122.4(6) . . ?
C5A C6A C1A 118.7(5) . . ?
C5A C6A C7A 117.6(5) . . ?
C1A C6A C7A 123.7(5) . . ?
O2A C7A N1A 121.8(5) . . ?
O2A C7A C6A 119.5(4) . . ?
N1A C7A C6A 118.7(5) . . ?
O3A C8A N2A 122.7(5) . . ?
O3A C8A C9A 117.4(4) . . ?
N2A C8A C9A 120.0(5) . . ?
C10A C9A C8A 116.6(6) . . ?
C11A C10A C9A 124.1(15) . . ?
C10A C11A C12A 114.6(13) . . ?
C13A C12A C11A 105.6(10) . . ?
C14A C13A C12A 102.4(12) . . ?
C13A C14A C15A 103.5(13) . . ?
C16A C15A C14A 108.3(16) . . ?
C17A C16A C15A 105.7(18) . . ?
C16A C17A C18A 99.7(19) . . ?
C17A C18A C19A 102(2) . . ?
N3A C20A C21A 123.2(7) . . ?
C22A C21A C20A 120.7(8) . . ?
C21A C22A C23A 114.4(7) . . ?
C21A C22A C25A 121.7(7) . . ?
C23A C22A C25A 123.9(6) . . ?
C22A C23A C24A 119.3(7) . . ?
N3A C24A C23A 126.0(7) . . ?
C25C C25A C22A 113.1(6) 14_556 . ?
O1B Mn1B N1B 90.16(19) . . ?
O1B Mn1B O3B 170.04(16) . . ?
N1B Mn1B O3B 80.28(17) . . ?
O1B Mn1B O2A 95.79(17) . . ?
N1B Mn1B O2A 173.27(18) . . ?
O3B Mn1B O2A 93.92(15) . . ?
O1B Mn1B O4B 91.71(18) . . ?
N1B Mn1B O4B 91.65(16) . . ?
O3B Mn1B O4B 85.85(16) . . ?
O2A Mn1B O4B 91.32(15) . . ?
O1B Mn1B N2A 96.91(16) . . ?
N1B Mn1B N2A 101.29(15) . . ?
O3B Mn1B N2A 87.75(15) . . ?
O2A Mn1B N2A 74.92(14) . . ?
O4B Mn1B N2A 164.39(17) . . ?
C1B O1B Mn1B 131.2(4) . . ?
C7B O2B Mn1C 119.2(4) . . ?
C8B O3B Mn1B 111.6(3) . . ?
C20B O4B Mn1B 133.2(6) . . ?
C7B N1B N2B 114.1(4) . . ?
C7B N1B Mn1B 131.2(4) . . ?
N2B N1B Mn1B 114.6(3) . . ?
C8B N2B N1B 110.4(4) . . ?
C8B N2B Mn1C 139.7(3) . . ?
N1B N2B Mn1C 109.8(3) . . ?
C20B N3B C22B 118.8(11) . . ?
C20B N3B C21B 121.3(11) . . ?
C22B N3B C21B 119.7(8) . . ?
O1B C1B C2B 116.7(6) . . ?
O1B C1B C6B 123.1(6) . . ?
C2B C1B C6B 120.2(7) . . ?
C3B C2B C1B 120.4(7) . . ?
C2B C3B C4B 119.1(8) . . ?
C5B C4B C3B 118.7(8) . . ?
C4B C5B C6B 124.3(7) . . ?
C5B C6B C1B 117.2(6) . . ?
C5B C6B C7B 119.2(6) . . ?
C1B C6B C7B 123.5(6) . . ?
N1B C7B O2B 121.9(5) . . ?
N1B C7B C6B 120.7(5) . . ?
O2B C7B C6B 117.3(6) . . ?
N2B C8B O3B 123.0(5) . . ?
N2B C8B C9B 119.9(4) . . ?
O3B C8B C9B 117.1(5) . . ?
C8B C9B C10B 109.9(5) . . ?
C9B C10B C11B 108.5(5) . . ?
C12B C11B C10B 108.9(5) . . ?
C13B C12B C11B 108.3(6) . . ?
C12B C13B C14B 107.8(6) . . ?
C15B C14B C13B 108.6(7) . . ?
C14B C15B C16B 112.1(8) . . ?
C15B C16B C17B 108.8(9) . . ?
C16B C17B C18B 108.4(9) . . ?
C19B C18B C17B 111.1(11) . . ?
O4B C20B N3B 151.9(15) . . ?
O1C Mn1C N1C 90.52(17) . . ?
O1C Mn1C O3C 170.36(17) . . ?
N1C Mn1C O3C 79.97(16) . . ?
O1C Mn1C O2B 94.09(17) . . ?
N1C Mn1C O2B 175.36(17) . . ?
O3C Mn1C O2B 95.41(16) . . ?
O1C Mn1C N2B 94.85(15) . . ?
N1C Mn1C N2B 105.49(17) . . ?
O3C Mn1C N2B 89.25(14) . . ?
O2B Mn1C N2B 74.67(15) . . ?
O1C Mn1C N3C 90.25(18) . . ?
N1C Mn1C N3C 94.0(2) . . ?
O3C Mn1C N3C 88.86(18) . . ?
O2B Mn1C N3C 85.49(19) . . ?
N2B Mn1C N3C 159.8(2) . . ?
C1C O1C Mn1C 130.0(4) . . ?
C7C O2C Mn1A 120.2(3) . 10_657 ?
C8C O3C Mn1C 112.4(3) . . ?
C7C N1C N2C 113.2(4) . . ?
C7C N1C Mn1C 132.2(3) . . ?
N2C N1C Mn1C 114.6(3) . . ?
C8C N2C N1C 109.7(4) . . ?
C8C N2C Mn1A 140.4(4) . 10_657 ?
N1C N2C Mn1A 109.7(3) . 10_657 ?
C20C N3C C24C 114.0(7) . . ?
C20C N3C Mn1C 124.5(6) . . ?
C24C N3C Mn1C 119.9(5) . . ?
O1C C1C C6C 124.9(5) . . ?
O1C C1C C2C 116.6(6) . . ?
C6C C1C C2C 118.5(6) . . ?
C3C C2C C1C 120.5(7) . . ?
C2C C3C C4C 121.8(7) . . ?
C5C C4C C3C 117.9(7) . . ?
C4C C5C C6C 121.6(7) . . ?
C5C C6C C1C 119.6(5) . . ?
C5C C6C C7C 116.9(6) . . ?
C1C C6C C7C 123.3(5) . . ?
O2C C7C N1C 121.7(4) . . ?
O2C C7C C6C 119.4(5) . . ?
N1C C7C C6C 118.8(5) . . ?
N2C C8C O3C 123.3(5) . . ?
N2C C8C C9C 119.0(5) . . ?
O3C C8C C9C 117.7(5) . . ?
C8C C9C C10C 115.3(6) . . ?
C11C C10C C9C 103.9(7) . . ?
C10C C11C C12C 105.1(10) . . ?
C11C C12C C13C 106.2(14) . . ?
C12C C13C C14C 95.2(15) . . ?
C15C C14C C13C 118(3) . . ?
N3C C20C C21C 128.2(11) . . ?
C22C C21C C20C 121.9(12) . . ?
C21C C22C C23C 112.3(10) . . ?
C21C C22C C25C 130.9(11) . . ?
C23C C22C C25C 112.5(11) . . ?
C24C C23C C22C 116.3(10) . . ?
C23C C24C N3C 120.9(10) . . ?
C25A C25C C22C 112.5(8) 15_446 . ?
O1D Mn1D O3D 169.73(17) . . ?
O1D Mn1D N1D 90.4(2) . . ?
O3D Mn1D N1D 80.19(19) . . ?
O1D Mn1D O2D 95.20(19) . 11_666 ?
O3D Mn1D O2D 94.34(19) . 11_666 ?
N1D Mn1D O2D 174.01(19) . 11_666 ?
O1D Mn1D N2D 95.6(2) . 11_666 ?
O3D Mn1D N2D 90.57(17) . 11_666 ?
N1D Mn1D N2D 102.7(2) . 11_666 ?
O2D Mn1D N2D 74.73(18) 11_666 11_666 ?
O1D Mn1D O4D 89.9(2) . . ?
O3D Mn1D O4D 87.8(2) . . ?
N1D Mn1D O4D 101.1(2) . . ?
O2D Mn1D O4D 81.04(18) 11_666 . ?
N2D Mn1D O4D 155.52(19) 11_666 . ?
C1D O1D Mn1D 130.3(4) . . ?
C7D O2D Mn1D 120.0(4) . 12_546 ?
C8D O3D Mn1D 112.6(4) . . ?
C20D O4D Mn1D 118.0(5) . . ?
C7D N1D N2D 114.1(5) . . ?
C7D N1D Mn1D 131.5(4) . . ?
N2D N1D Mn1D 114.3(4) . . ?
C8D N2D N1D 109.2(5) . . ?
C8D N2D Mn1D 142.3(4) . 12_546 ?
N1D N2D Mn1D 108.2(4) . 12_546 ?
C20D N3D C22D 121.9(6) . . ?
C20D N3D C21D 120.0(9) . . ?
C22D N3D C21D 118.0(9) . . ?
O1D C1D C2D 117.7(7) . . ?
O1D C1D C6D 125.0(6) . . ?
C2D C1D C6D 117.3(8) . . ?
C3D C2D C1D 121.7(8) . . ?
C2D C3D C4D 120.8(8) . . ?
C3D C4D C5D 119.6(11) . . ?
C6D C5D C4D 120.2(8) . . ?
C5D C6D C1D 120.0(7) . . ?
C5D C6D C7D 118.2(6) . . ?
C1D C6D C7D 121.8(7) . . ?
O2D C7D N1D 122.2(6) . . ?
O2D C7D C6D 117.0(6) . . ?
N1D C7D C6D 120.8(6) . . ?
N2D C8D O3D 123.5(6) . . ?
N2D C8D C9D 119.9(5) . . ?
O3D C8D C9D 116.6(6) . . ?
C8D C9D C10D 109.5(6) . . ?
C9D C10D C11D 105.6(9) . . ?
C12D C11D C10D 126(2) . . ?
O4D C20D N3D 126.4(8) . . ?
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
Mn1A O1A 1.861(4) . ?
Mn1A O3A 1.930(3) . ?
Mn1A N1A 1.950(4) . ?
Mn1A O2C 1.992(3) 10_657 ?
Mn1A N2C 2.242(5) 10_657 ?
Mn1A N3A 2.281(5) . ?
O1A C1A 1.341(6) . ?
O2A C7A 1.270(6) . ?
O2A Mn1B 1.961(3) . ?
O3A C8A 1.302(6) . ?
N1A C7A 1.340(6) . ?
N1A N2A 1.411(5) . ?
N2A C8A 1.302(6) . ?
N2A Mn1B 2.249(4) . ?
N3A C24A 1.234(8) . ?
N3A C20A 1.317(9) . ?
C1A C2A 1.373(8) . ?
C1A C6A 1.416(8) . ?
C2A C3A 1.345(10) . ?
C3A C4A 1.425(11) . ?
C4A C5A 1.358(9) . ?
C5A C6A 1.397(7) . ?
C6A C7A 1.462(7) . ?
C8A C9A 1.494(7) . ?
C9A C10A 1.429(12) . ?
C10A C11A 1.416(16) . ?
C11A C12A 1.723(18) . ?
C12A C13A 1.647(17) . ?
C13A C14A 1.593(17) . ?
C14A C15A 1.72(2) . ?
C15A C16A 1.52(2) . ?
C16A C17A 1.50(2) . ?
C17A C18A 1.53(2) . ?
C18A C19A 1.64(3) . ?
C20A C21A 1.373(10) . ?
C21A C22A 1.356(9) . ?
C22A C23A 1.375(10) . ?
C22A C25A 1.517(10) . ?
C23A C24A 1.382(9) . ?
C25A C25C 1.440(11) 14_556 ?
Mn1B O1B 1.858(4) . ?
Mn1B N1B 1.940(4) . ?
Mn1B O3B 1.944(4) . ?
Mn1B O4B 2.227(4) . ?
O1B C1B 1.326(7) . ?
O2B C7B 1.300(6) . ?
O2B Mn1C 1.977(4) . ?
O3B C8B 1.314(6) . ?
O4B C20B 1.017(10) . ?
N1B C7B 1.300(7) . ?
N1B N2B 1.399(6) . ?
N2B C8B 1.291(7) . ?
N2B Mn1C 2.240(4) . ?
N3B C20B 1.275(10) . ?
N3B C22B 1.402(11) . ?
N3B C21B 1.414(11) . ?
C1B C2B 1.394(9) . ?
C1B C6B 1.410(8) . ?
C2B C3B 1.378(11) . ?
C3B C4B 1.408(11) . ?
C4B C5B 1.358(10) . ?
C5B C6B 1.358(9) . ?
C6B C7B 1.450(8) . ?
C8B C9B 1.486(8) . ?
C9B C10B 1.566(7) . ?
C10B C11B 1.580(9) . ?
C11B C12B 1.568(9) . ?
C12B C13B 1.546(9) . ?
C13B C14B 1.566(10) . ?
C14B C15B 1.552(11) . ?
C15B C16B 1.560(13) . ?
C16B C17B 1.574(14) . ?
C17B C18B 1.627(14) . ?
C18B C19B 1.500(14) . ?
Mn1C O1C 1.853(4) . ?
Mn1C N1C 1.930(4) . ?
Mn1C O3C 1.944(3) . ?
Mn1C N3C 2.269(5) . ?
O1C C1C 1.317(7) . ?
O2C C7C 1.274(6) . ?
O2C Mn1A 1.992(3) 10_657 ?
O3C C8C 1.299(6) . ?
N1C C7C 1.322(6) . ?
N1C N2C 1.428(5) . ?
N2C C8C 1.283(6) . ?
N2C Mn1A 2.242(5) 10_657 ?
N3C C20C 1.159(11) . ?
N3C C24C 1.416(10) . ?
C1C C6C 1.405(8) . ?
C1C C2C 1.435(8) . ?
C2C C3C 1.350(11) . ?
C3C C4C 1.414(11) . ?
C4C C5C 1.394(9) . ?
C5C C6C 1.399(8) . ?
C6C C7C 1.461(7) . ?
C8C C9C 1.503(7) . ?
C9C C10C 1.522(10) . ?
C10C C11C 1.511(13) . ?
C11C C12C 1.592(15) . ?
C12C C13C 1.64(2) . ?
C13C C14C 1.78(3) . ?
C14C C15C 1.67(4) . ?
C20C C21C 1.406(13) . ?
C21C C22C 1.229(13) . ?
C22C C23C 1.490(15) . ?
C22C C25C 1.527(12) . ?
C23C C24C 1.399(12) . ?
C25C C25A 1.440(11) 15_446 ?
Mn1D O1D 1.863(5) . ?
Mn1D O3D 1.921(4) . ?
Mn1D N1D 1.929(5) . ?
Mn1D O2D 1.969(4) 11_666 ?
Mn1D N2D 2.268(5) 11_666 ?
Mn1D O4D 2.285(5) . ?
O1D C1D 1.302(9) . ?
O2D C7D 1.294(7) . ?
O2D Mn1D 1.969(4) 12_546 ?
O3D C8D 1.307(6) . ?
O4D C20D 1.241(7) . ?
N1D C7D 1.299(8) . ?
N1D N2D 1.434(6) . ?
N2D C8D 1.270(8) . ?
N2D Mn1D 2.268(5) 12_546 ?
N3D C20D 1.302(9) . ?
N3D C22D 1.472(9) . ?
N3D C21D 1.508(13) . ?
C1D C2D 1.412(11) . ?
C1D C6D 1.419(10) . ?
C2D C3D 1.340(15) . ?
C3D C4D 1.385(15) . ?
C4D C5D 1.386(11) . ?
C5D C6D 1.385(11) . ?
C6D C7D 1.463(9) . ?
C8D C9D 1.514(9) . ?
C9D C10D 1.541(12) . ?
C10D C11D 1.717(17) . ?
C11D C12D 1.52(3) . ?
