#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312293.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_4312293
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            'C75 H107 Mn3 N10 O11'
_chemical_formula_weight         1489.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   41.4326(5)
_cell_length_b                   41.4326(5)
_cell_length_c                   17.75560(10)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      1.87
_cell_volume                     30480.3(5)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            58924
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12640
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+97.9732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                10772
_reflns_number_total             12174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049393jsi20040920_014630_2.cif
_cod_data_source_block           network_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      'I 41/a'
_cod_database_code               4312293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.220344(10) 0.863558(10) 0.26063(2) 0.02524(12) Uani 1 1 d . . .
O1A O 0.24109(5) 0.89990(5) 0.29817(12) 0.0338(5) Uani 1 1 d . . .
O2A O 0.30138(5) 0.86531(5) 0.12170(12) 0.0319(5) Uani 1 1 d . . .
O3A O 0.20458(5) 0.82499(5) 0.20975(12) 0.0300(5) Uani 1 1 d . . .
N1A N 0.25490(6) 0.85719(5) 0.18771(13) 0.0258(5) Uani 1 1 d . . .
N2A N 0.25232(6) 0.82798(6) 0.14589(14) 0.0279(5) Uani 1 1 d . . .
N3A N 0.18959(6) 0.89349(6) 0.17765(14) 0.0333(6) Uani 1 1 d . . .
C1A C 0.26505(7) 0.91706(7) 0.26786(17) 0.0299(7) Uani 1 1 d . . .
C2A C 0.28482(7) 0.90638(7) 0.20770(16) 0.0272(6) Uani 1 1 d . . .
C3A C 0.30947(8) 0.92673(7) 0.18112(18) 0.0342(7) Uani 1 1 d . . .
H3A H 0.3228 0.9195 0.1409 0.041 Uiso 1 1 calc R . .
C4A C 0.31484(8) 0.95675(8) 0.2117(2) 0.0405(8) Uani 1 1 d . . .
H4A H 0.3315 0.9702 0.1926 0.049 Uiso 1 1 calc R . .
C5A C 0.29550(9) 0.96708(8) 0.2711(2) 0.0422(8) Uani 1 1 d . . .
H5A H 0.2991 0.9877 0.2928 0.051 Uiso 1 1 calc R . .
C6A C 0.27124(8) 0.94764(8) 0.29865(19) 0.0378(7) Uani 1 1 d . . .
H6A H 0.2584 0.9551 0.3394 0.045 Uiso 1 1 calc R . .
C7A C 0.28053(7) 0.87480(7) 0.17051(16) 0.0266(6) Uani 1 1 d . . .
C8A C 0.22531(7) 0.81341(7) 0.16191(17) 0.0292(6) Uani 1 1 d . . .
C9A C 0.21803(8) 0.78148(8) 0.1253(2) 0.0417(8) Uani 1 1 d . . .
H9A1 H 0.2342 0.7774 0.0854 0.050 Uiso 1 1 calc R . .
H9A2 H 0.2202 0.7642 0.1635 0.050 Uiso 1 1 calc R . .
C10A C 0.18502(9) 0.77958(9) 0.0913(2) 0.0508(9) Uani 1 1 d . . .
H10A H 0.1687 0.7843 0.1305 0.061 Uiso 1 1 calc R . .
H10B H 0.1812 0.7574 0.0728 0.061 Uiso 1 1 calc R . .
C11A C 0.18099(11) 0.80290(11) 0.0272(2) 0.0598(11) Uani 1 1 d . . .
H11A H 0.1970 0.7975 -0.0124 0.072 Uiso 1 1 calc R . .
H11B H 0.1860 0.8249 0.0456 0.072 Uiso 1 1 calc R . .
C12A C 0.14728(11) 0.80333(11) -0.0086(2) 0.0628(11) Uani 1 1 d . . .
H12A H 0.1433 0.7823 -0.0332 0.075 Uiso 1 1 calc R . .
H12B H 0.1310 0.8060 0.0318 0.075 Uiso 1 1 calc R . .
C13A C 0.14279(13) 0.82987(12) -0.0658(3) 0.0749(13) Uani 1 1 d . . .
H13A H 0.1584 0.8264 -0.1072 0.090 Uiso 1 1 calc R . .
H13B H 0.1483 0.8507 -0.0416 0.090 Uiso 1 1 calc R . .
C14A C 0.10936(13) 0.83280(13) -0.0998(3) 0.0761(13) Uani 1 1 d . . .
H14A H 0.1046 0.8131 -0.1294 0.091 Uiso 1 1 calc R . .
H14B H 0.0933 0.8343 -0.0588 0.091 Uiso 1 1 calc R . .
C15A C 0.10618(15) 0.86208(15) -0.1503(4) 0.0941(17) Uani 1 1 d . . .
H15A H 0.1209 0.8593 -0.1938 0.113 Uiso 1 1 calc R . .
H15B H 0.1135 0.8813 -0.1219 0.113 Uiso 1 1 calc R . .
C16A C 0.07189(16) 0.86865(16) -0.1804(4) 0.104(2) Uani 1 1 d . . .
H16A H 0.0565 0.8673 -0.1378 0.125 Uiso 1 1 calc R . .
H16B H 0.0711 0.8910 -0.2000 0.125 Uiso 1 1 calc R . .
C17A C 0.06085(14) 0.84630(15) -0.2409(4) 0.0893(16) Uani 1 1 d . . .
H17A H 0.0606 0.8240 -0.2211 0.107 Uiso 1 1 calc R . .
H17B H 0.0764 0.8471 -0.2832 0.107 Uiso 1 1 calc R . .
C18A C 0.02758(17) 0.85480(19) -0.2698(5) 0.118(2) Uani 1 1 d . . .
H18A H 0.0122 0.8535 -0.2272 0.142 Uiso 1 1 calc R . .
H18B H 0.0279 0.8775 -0.2872 0.142 Uiso 1 1 calc R . .
C19A C 0.01518(18) 0.8348(2) -0.3310(5) 0.138(3) Uani 1 1 d . . .
H19A H -0.0065 0.8422 -0.3450 0.166 Uiso 1 1 calc R . .
H19B H 0.0141 0.8123 -0.3144 0.166 Uiso 1 1 calc R . .
H19C H 0.0296 0.8365 -0.3746 0.166 Uiso 1 1 calc R . .
C21A C 0.19406(8) 0.88983(8) 0.10294(19) 0.0393(8) Uani 1 1 d . . .
H21A H 0.2118 0.8773 0.0861 0.047 Uiso 1 1 calc R . .
C22A C 0.17397(9) 0.90351(9) 0.0500(2) 0.0450(8) Uani 1 1 d . . .
H22A H 0.1779 0.9001 -0.0021 0.054 Uiso 1 1 calc R . .
C23A C 0.14784(8) 0.92239(9) 0.0729(2) 0.0429(8) Uani 1 1 d . . .
C24A C 0.14428(9) 0.92717(9) 0.1497(2) 0.0443(8) Uani 1 1 d . . .
H24A H 0.1275 0.9407 0.1681 0.053 Uiso 1 1 calc R . .
C25A C 0.16529(8) 0.91216(8) 0.19949(19) 0.0384(8) Uani 1 1 d . . .
H25A H 0.1621 0.9154 0.2519 0.046 Uiso 1 1 calc R . .
C26A C 0.12411(10) 0.93687(11) 0.0173(2) 0.0605(11) Uani 1 1 d . . .
H26A H 0.1113 0.9192 -0.0055 0.073 Uiso 1 1 calc R . .
H26B H 0.1090 0.9510 0.0450 0.073 Uiso 1 1 calc R . .
Mn1B Mn 0.295919(11) 0.823221(10) 0.07064(3) 0.02776(13) Uani 1 1 d . . .
O1B O 0.27424(6) 0.84137(5) -0.01200(12) 0.0384(5) Uani 1 1 d . . .
O2B O 0.27845(5) 0.74060(5) -0.05695(11) 0.0321(5) Uani 1 1 d . . .
O3B O 0.31668(5) 0.79743(5) 0.14757(12) 0.0325(5) Uani 1 1 d . . .
N1B N 0.29160(6) 0.78046(6) 0.02598(13) 0.0266(5) Uani 1 1 d . . .
N2B N 0.30370(6) 0.75492(6) 0.07135(13) 0.0286(5) Uani 1 1 d . . .
C1B C 0.26085(8) 0.82731(8) -0.07144(18) 0.0347(7) Uani 1 1 d . . .
C2B C 0.26367(7) 0.79407(7) -0.08946(17) 0.0313(7) Uani 1 1 d . . .
C3B C 0.25058(9) 0.78258(8) -0.15705(19) 0.0418(8) Uani 1 1 d . . .
H3B H 0.2531 0.7604 -0.1697 0.050 Uiso 1 1 calc R . .
C4B C 0.23410(10) 0.80273(9) -0.2059(2) 0.0526(10) Uani 1 1 d . . .
H4B H 0.2258 0.7947 -0.2522 0.063 Uiso 1 1 calc R . .
C5B C 0.23002(10) 0.83490(9) -0.1860(2) 0.0511(9) Uani 1 1 d . . .
H5B H 0.2181 0.8488 -0.2182 0.061 Uiso 1 1 calc R . .
C6B C 0.24294(9) 0.84705(8) -0.1205(2) 0.0439(8) Uani 1 1 d . . .
H6B H 0.2397 0.8691 -0.1083 0.053 Uiso 1 1 calc R . .
C7B C 0.27889(7) 0.77054(7) -0.03853(16) 0.0276(6) Uani 1 1 d . . .
C8B C 0.31575(7) 0.76657(7) 0.13322(17) 0.0293(6) Uani 1 1 d . . .
C9B C 0.32917(9) 0.74396(8) 0.19207(19) 0.0403(8) Uani 1 1 d . . .
H9B1 H 0.3290 0.7217 0.1719 0.048 Uiso 1 1 calc R . .
H9B2 H 0.3150 0.7444 0.2369 0.048 Uiso 1 1 calc R . .
C10B C 0.36334(13) 0.75247(14) 0.2160(4) 0.0890(18) Uani 1 1 d . . .
C11B C 0.3856(2) 0.7443(4) 0.1403(9) 0.136(6) Uani 0.76(2) 1 d P . .
C20B C 0.3890(4) 0.7624(4) 0.1805(11) 0.042(7) Uani 0.24(2) 1 d P . .
C12B C 0.4181(3) 0.7480(4) 0.1592(9) 0.250(8) Uani 1 1 d . . .
C13B C 0.4355(3) 0.7407(3) 0.0890(9) 0.194(5) Uani 1 1 d . . .
H13C H 0.4322 0.7174 0.0787 0.233 Uiso 1 1 calc R . .
H13D H 0.4588 0.7435 0.0999 0.233 Uiso 1 1 calc R . .
C14B C 0.4290(4) 0.7579(4) 0.0178(10) 0.238(8) Uani 1 1 d . . .
H14C H 0.4060 0.7548 0.0046 0.285 Uiso 1 1 calc R . .
H14D H 0.4323 0.7813 0.0265 0.285 Uiso 1 1 calc R . .
C15B C 0.4487(5) 0.7481(4) -0.0469(13) 0.301(11) Uani 1 1 d . . .
H15C H 0.4715 0.7522 -0.0333 0.361 Uiso 1 1 calc R . .
H15D H 0.4463 0.7245 -0.0523 0.361 Uiso 1 1 calc R . .
C16B C 0.4437(10) 0.7618(7) -0.1191(19) 0.57(4) Uani 1 1 d . . .
H16C H 0.4228 0.7727 -0.1107 0.679 Uiso 1 1 calc R . .
H16D H 0.4597 0.7795 -0.1176 0.679 Uiso 1 1 calc R . .
C17B C 0.4423(5) 0.7577(5) -0.1816(17) 0.313(18) Uani 1 1 d . . .
H17C H 0.4330 0.7357 -0.1817 0.376 Uiso 1 1 calc R . .
H17D H 0.4655 0.7541 -0.1923 0.376 Uiso 1 1 calc R . .
C18B C 0.4325(7) 0.7677(6) -0.2504(14) 0.349(18) Uani 1 1 d . . .
H18C H 0.4090 0.7637 -0.2514 0.419 Uiso 1 1 calc R . .
H18D H 0.4351 0.7915 -0.2497 0.419 Uiso 1 1 calc R . .
C19B C 0.4424(5) 0.7591(5) -0.3127(12) 0.330(13) Uani 1 1 d . . .
H19D H 0.4250 0.7611 -0.3498 0.396 Uiso 1 1 calc R . .
H19E H 0.4496 0.7366 -0.3101 0.396 Uiso 1 1 calc R . .
H19F H 0.4605 0.7729 -0.3279 0.396 Uiso 1 1 calc R . .
O4B O 0.34589(6) 0.83266(6) 0.02466(15) 0.0516(6) Uani 1 1 d . . .
N3B N 0.38408(9) 0.84131(9) -0.0632(2) 0.0667(10) Uani 1 1 d . . .
C21B C 0.35496(10) 0.83036(10) -0.0377(3) 0.0582(10) Uani 1 1 d . . .
H21B H 0.3411 0.8202 -0.0730 0.070 Uiso 1 1 calc R . .
C22B C 0.40652(13) 0.85645(15) -0.0138(3) 0.0899(17) Uani 1 1 d . . .
H22B H 0.4051 0.8799 -0.0196 0.108 Uiso 1 1 calc R . .
H22C H 0.4284 0.8493 -0.0261 0.108 Uiso 1 1 calc R . .
H22D H 0.4015 0.8506 0.0384 0.108 Uiso 1 1 calc R . .
C23B C 0.39134(14) 0.84126(17) -0.1430(3) 0.0953(18) Uani 1 1 d . . .
H23A H 0.3761 0.8271 -0.1693 0.114 Uiso 1 1 calc R . .
H23B H 0.4134 0.8334 -0.1509 0.114 Uiso 1 1 calc R . .
H23C H 0.3894 0.8632 -0.1629 0.114 Uiso 1 1 calc R . .
Mn1C Mn 0.288794(11) 0.706860(10) 0.01882(2) 0.02552(12) Uani 1 1 d . . .
O1C O 0.32957(5) 0.69716(5) -0.01929(12) 0.0352(5) Uani 1 1 d . . .
O2C O 0.18358(5) 0.86590(5) 0.33228(11) 0.0296(5) Uani 1 1 d . . .
O3C O 0.24734(5) 0.71077(5) 0.06878(11) 0.0287(4) Uani 1 1 d . . .
N3C N 0.26155(6) 0.67333(6) -0.06385(14) 0.0329(6) Uani 1 1 d . . .
N1C N 0.29361(6) 0.67361(6) 0.09560(13) 0.0250(5) Uani 1 1 d . . .
N2C N 0.26639(6) 0.67000(6) 0.14358(13) 0.0267(5) Uani 1 1 d . . .
C1C C 0.35129(7) 0.67536(7) 0.00308(17) 0.0310(7) Uani 1 1 d . . .
C2C C 0.34686(7) 0.65371(7) 0.06404(16) 0.0281(6) Uani 1 1 d . . .
C3C C 0.37130(8) 0.63142(8) 0.08054(19) 0.0366(7) Uani 1 1 d . . .
H3C H 0.3682 0.6167 0.1210 0.044 Uiso 1 1 calc R . .
C4C C 0.39962(8) 0.63009(9) 0.0402(2) 0.0486(9) Uani 1 1 d . . .
H4C H 0.4157 0.6145 0.0519 0.058 Uiso 1 1 calc R . .
C5C C 0.40427(9) 0.65196(10) -0.0179(2) 0.0536(10) Uani 1 1 d . . .
H5C H 0.4239 0.6517 -0.0454 0.064 Uiso 1 1 calc R . .
C6C C 0.38058(8) 0.67408(9) -0.0361(2) 0.0447(9) Uani 1 1 d . . .
H6C H 0.3842 0.6888 -0.0763 0.054 Uiso 1 1 calc R . .
C7C C 0.31776(7) 0.65372(7) 0.11169(16) 0.0256(6) Uani 1 1 d . . .
C8C C 0.24395(7) 0.69036(7) 0.12448(16) 0.0271(6) Uani 1 1 d . . .
C9C C 0.21241(7) 0.69052(7) 0.16619(18) 0.0321(7) Uani 1 1 d . . .
H9C1 H 0.2068 0.7130 0.1793 0.039 Uiso 1 1 calc R . .
H9C2 H 0.2150 0.6783 0.2138 0.039 Uiso 1 1 calc R . .
C10C C 0.18487(9) 0.67575(9) 0.1208(2) 0.0480(9) Uani 1 1 d . . .
H10C H 0.1836 0.6867 0.0713 0.058 Uiso 1 1 calc R . .
H10D H 0.1643 0.6798 0.1475 0.058 Uiso 1 1 calc R . .
C11C C 0.18864(10) 0.63951(10) 0.1080(3) 0.0579(10) Uani 1 1 d . . .
H11C H 0.2062 0.6358 0.0711 0.069 Uiso 1 1 calc R . .
H11D H 0.1951 0.6292 0.1560 0.069 Uiso 1 1 calc R . .
C12C C 0.15816(11) 0.62358(12) 0.0796(3) 0.0735(13) Uani 1 1 d . . .
H12C H 0.1515 0.6343 0.0322 0.088 Uiso 1 1 calc R . .
H12D H 0.1408 0.6271 0.1170 0.088 Uiso 1 1 calc R . .
C13C C 0.16116(12) 0.58742(11) 0.0650(3) 0.0731(13) Uani 1 1 d . . .
H13E H 0.1728 0.5774 0.1077 0.088 Uiso 1 1 calc R . .
H13F H 0.1392 0.5779 0.0634 0.088 Uiso 1 1 calc R . .
C14C C 0.17833(13) 0.57906(11) -0.0064(3) 0.0727(13) Uani 1 1 d . . .
H14E H 0.2001 0.5888 -0.0051 0.087 Uiso 1 1 calc R . .
H14F H 0.1665 0.5888 -0.0492 0.087 Uiso 1 1 calc R . .
C15C C 0.18172(11) 0.54292(11) -0.0207(3) 0.0640(11) Uani 1 1 d . . .
H15E H 0.1966 0.5339 0.0174 0.077 Uiso 1 1 calc R . .
H15F H 0.1604 0.5327 -0.0129 0.077 Uiso 1 1 calc R . .
C16C C 0.19398(10) 0.53349(10) -0.0986(2) 0.0576(10) Uani 1 1 d . . .
H16E H 0.1781 0.5407 -0.1367 0.069 Uiso 1 1 calc R . .
H16F H 0.2145 0.5450 -0.1084 0.069 Uiso 1 1 calc R . .
C17C C 0.19956(12) 0.49803(11) -0.1083(3) 0.0675(12) Uani 1 1 d . . .
H17E H 0.1787 0.4868 -0.1006 0.081 Uiso 1 1 calc R . .
H17F H 0.2144 0.4908 -0.0681 0.081 Uiso 1 1 calc R . .
C18C C 0.21334(12) 0.48728(12) -0.1835(3) 0.0716(13) Uani 1 1 d . . .
H18E H 0.2340 0.4987 -0.1921 0.086 Uiso 1 1 calc R . .
H18F H 0.2181 0.4639 -0.1808 0.086 Uiso 1 1 calc R . .
C19C C 0.19153(13) 0.49327(12) -0.2501(3) 0.0727(13) Uani 1 1 d . . .
H19G H 0.2021 0.4857 -0.2962 0.087 Uiso 1 1 calc R . .
H19H H 0.1871 0.5164 -0.2543 0.087 Uiso 1 1 calc R . .
H19I H 0.1712 0.4815 -0.2431 0.087 Uiso 1 1 calc R . .
C21C C 0.27027(9) 0.64300(8) -0.07630(19) 0.0407(8) Uani 1 1 d . . .
H21C H 0.2895 0.6352 -0.0536 0.049 Uiso 1 1 calc R . .
C22C C 0.25248(10) 0.62229(8) -0.1211(2) 0.0469(9) Uani 1 1 d . . .
H22E H 0.2594 0.6006 -0.1279 0.056 Uiso 1 1 calc R . .
C23C C 0.22456(9) 0.63294(8) -0.1561(2) 0.0444(8) Uani 1 1 d . . .
C24C C 0.21538(9) 0.66445(9) -0.1421(2) 0.0479(9) Uani 1 1 d . . .
H24C H 0.1963 0.6729 -0.1643 0.058 Uiso 1 1 calc R . .
C25C C 0.23411(9) 0.68360(8) -0.0956(2) 0.0426(8) Uani 1 1 d . . .
H25C H 0.2272 0.7050 -0.0858 0.051 Uiso 1 1 calc R . .
C26C C 0.20560(13) 0.61080(10) -0.2069(3) 0.0718(14) Uani 1 1 d . . .
H26C H 0.2209 0.5954 -0.2301 0.086 Uiso 1 1 calc R . .
H26D H 0.1906 0.5981 -0.1751 0.086 Uiso 1 1 calc R . .
O1D O -0.04194(17) 0.58413(13) 0.0444(4) 0.158(3) Uani 1 1 d . . .
N1D N 0.01061(14) 0.58914(12) 0.0135(3) 0.0901(14) Uani 1 1 d . . .
C1D C -0.0120(2) 0.58702(15) 0.0622(4) 0.118(3) Uani 1 1 d . . .
H1D H -0.0064 0.5876 0.1140 0.141 Uiso 1 1 calc R . .
C2D C 0.00351(17) 0.58949(18) -0.0662(3) 0.107(2) Uani 1 1 d . . .
H2D1 H -0.0195 0.5850 -0.0739 0.129 Uiso 1 1 calc R . .
H2D2 H 0.0165 0.5730 -0.0916 0.129 Uiso 1 1 calc R . .
H2D3 H 0.0087 0.6108 -0.0870 0.129 Uiso 1 1 calc R . .
C3D C 0.04344(19) 0.59466(16) 0.0361(4) 0.111(2) Uani 1 1 d . . .
H3D1 H 0.0493 0.6171 0.0254 0.133 Uiso 1 1 calc R . .
H3D2 H 0.0577 0.5801 0.0081 0.133 Uiso 1 1 calc R . .
H3D3 H 0.0456 0.5905 0.0902 0.133 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 N1A 90.47(10) . . ?
O1A Mn1A O3A 170.51(9) . . ?
N1A Mn1A O3A 80.04(9) . . ?
O1A Mn1A O2C 94.90(9) . . ?
N1A Mn1A O2C 174.53(9) . . ?
O3A Mn1A O2C 94.58(9) . . ?
O1A Mn1A N2C 96.66(9) . 13_565 ?
N1A Mn1A N2C 103.74(9) . 13_565 ?
O3A Mn1A N2C 85.75(9) . 13_565 ?
O2C Mn1A N2C 74.64(8) . 13_565 ?
O1A Mn1A N3A 92.80(10) . . ?
N1A Mn1A N3A 93.11(10) . . ?
O3A Mn1A N3A 87.69(9) . . ?
O2C Mn1A N3A 87.66(9) . . ?
N2C Mn1A N3A 160.54(9) 13_565 . ?
C1A O1A Mn1A 129.15(19) . . ?
C7A O2A Mn1B 120.12(18) . . ?
C8A O3A Mn1A 112.60(18) . . ?
C7A N1A N2A 114.1(2) . . ?
C7A N1A Mn1A 131.9(2) . . ?
N2A N1A Mn1A 113.98(17) . . ?
C8A N2A N1A 110.2(2) . . ?
C8A N2A Mn1B 141.0(2) . . ?
N1A N2A Mn1B 108.85(16) . . ?
C25A N3A C21A 117.2(3) . . ?
C25A N3A Mn1A 123.0(2) . . ?
C21A N3A Mn1A 119.4(2) . . ?
O1A C1A C6A 117.4(3) . . ?
O1A C1A C2A 124.6(3) . . ?
C6A C1A C2A 118.0(3) . . ?
C3A C2A C1A 119.1(3) . . ?
C3A C2A C7A 118.0(3) . . ?
C1A C2A C7A 123.0(3) . . ?
C4A C3A C2A 121.8(3) . . ?
C3A C4A C5A 118.9(3) . . ?
C6A C5A C4A 120.6(3) . . ?
C5A C6A C1A 121.5(3) . . ?
O2A C7A N1A 121.7(3) . . ?
O2A C7A C2A 119.5(3) . . ?
N1A C7A C2A 118.8(3) . . ?
O3A C8A N2A 122.6(3) . . ?
O3A C8A C9A 118.3(3) . . ?
N2A C8A C9A 119.0(3) . . ?
C10A C9A C8A 113.8(3) . . ?
C9A C10A C11A 111.9(3) . . ?
C10A C11A C12A 115.0(3) . . ?
C13A C12A C11A 113.5(4) . . ?
C12A C13A C14A 116.1(4) . . ?
C15A C14A C13A 112.3(5) . . ?
C14A C15A C16A 115.3(5) . . ?
C17A C16A C15A 115.0(5) . . ?
C16A C17A C18A 112.3(6) . . ?
C19A C18A C17A 116.2(7) . . ?
N3A C21A C22A 122.8(3) . . ?
C21A C22A C23A 120.1(3) . . ?
C24A C23A C22A 116.7(3) . . ?
C24A C23A C26A 121.0(3) . . ?
C22A C23A C26A 122.3(3) . . ?
C23A C24A C25A 119.7(3) . . ?
N3A C25A C24A 123.4(3) . . ?
C26C C26A C23A 114.2(3) 16_665 . ?
O1B Mn1B O3B 170.09(9) . . ?
O1B Mn1B N1B 90.12(10) . . ?
O3B Mn1B N1B 79.99(9) . . ?
O1B Mn1B O2A 93.43(9) . . ?
O3B Mn1B O2A 96.45(9) . . ?
N1B Mn1B O2A 176.42(10) . . ?
O1B Mn1B N2A 92.57(10) . . ?
O3B Mn1B N2A 89.21(9) . . ?
N1B Mn1B N2A 104.30(9) . . ?
O2A Mn1B N2A 75.11(8) . . ?
O1B Mn1B O4B 94.97(11) . . ?
O3B Mn1B O4B 86.75(10) . . ?
N1B Mn1B O4B 95.42(10) . . ?
O2A Mn1B O4B 84.74(9) . . ?
N2A Mn1B O4B 158.86(9) . . ?
C1B O1B Mn1B 130.22(19) . . ?
C7B O2B Mn1C 120.31(18) . . ?
C8B O3B Mn1B 112.96(18) . . ?
C7B N1B N2B 113.5(2) . . ?
C7B N1B Mn1B 132.0(2) . . ?
N2B N1B Mn1B 114.44(17) . . ?
C8B N2B N1B 109.8(2) . . ?
C8B N2B Mn1C 140.6(2) . . ?
N1B N2B Mn1C 108.80(16) . . ?
O1B C1B C6B 117.3(3) . . ?
O1B C1B C2B 124.8(3) . . ?
C6B C1B C2B 117.9(3) . . ?
C3B C2B C1B 119.4(3) . . ?
C3B C2B C7B 117.9(3) . . ?
C1B C2B C7B 122.7(3) . . ?
C4B C3B C2B 121.5(3) . . ?
C3B C4B C5B 118.6(4) . . ?
C6B C5B C4B 121.3(3) . . ?
C5B C6B C1B 121.1(3) . . ?
O2B C7B N1B 121.7(3) . . ?
O2B C7B C2B 118.5(3) . . ?
N1B C7B C2B 119.7(3) . . ?
N2B C8B O3B 122.7(3) . . ?
N2B C8B C9B 119.7(3) . . ?
O3B C8B C9B 117.5(3) . . ?
C8B C9B C10B 113.1(3) . . ?
C20B C10B C9B 134.2(9) . . ?
C20B C10B C11B 38.8(7) . . ?
C9B C10B C11B 104.1(6) . . ?
C20B C11B C12B 68.2(12) . . ?
C20B C11B C10B 51.4(12) . . ?
C12B C11B C10B 108.5(12) . . ?
C11B C20B C10B 89.8(15) . . ?
C11B C20B C12B 68.0(13) . . ?
C10B C20B C12B 134.5(15) . . ?
C11B C12B C20B 43.9(7) . . ?
C11B C12B C13B 104.3(14) . . ?
C20B C12B C13B 137.8(14) . . ?
C12B C13B C14B 122.3(12) . . ?
C15B C14B C13B 115.8(16) . . ?
C16B C15B C14B 121(2) . . ?
C17B C16B C15B 147(3) . . ?
C16B C17B C18B 149(3) . . ?
C19B C18B C17B 128(3) . . ?
C21B O4B Mn1B 128.4(3) . . ?
C21B N3B C22B 121.3(4) . . ?
C21B N3B C23B 120.5(4) . . ?
C22B N3B C23B 117.9(4) . . ?
O4B C21B N3B 124.6(4) . . ?
O1C Mn1C O3C 170.61(9) . . ?
O1C Mn1C N1C 90.49(9) . . ?
O3C Mn1C N1C 80.20(9) . . ?
O1C Mn1C O2B 95.82(9) . . ?
O3C Mn1C O2B 93.43(9) . . ?
N1C Mn1C O2B 173.38(10) . . ?
O1C Mn1C N2B 95.23(10) . . ?
O3C Mn1C N2B 88.85(9) . . ?
N1C Mn1C N2B 107.64(9) . . ?
O2B Mn1C N2B 73.83(8) . . ?
O1C Mn1C N3C 94.73(10) . . ?
O3C Mn1C N3C 84.73(9) . . ?
N1C Mn1C N3C 93.97(9) . . ?
O2B Mn1C N3C 83.55(9) . . ?
N2B Mn1C N3C 156.06(9) . . ?
C1C O1C Mn1C 130.43(19) . . ?
C7C O2C Mn1A 119.84(18) 13_565 . ?
C8C O3C Mn1C 112.74(18) . . ?
C21C N3C C25C 117.5(3) . . ?
C21C N3C Mn1C 122.8(2) . . ?
C25C N3C Mn1C 119.4(2) . . ?
C7C N1C N2C 113.8(2) . . ?
C7C N1C Mn1C 131.8(2) . . ?
N2C N1C Mn1C 114.35(17) . . ?
C8C N2C N1C 110.0(2) . . ?
C8C N2C Mn1A 140.1(2) . 13_565 ?
N1C N2C Mn1A 108.80(16) . 13_565 ?
O1C C1C C6C 117.5(3) . . ?
O1C C1C C2C 124.6(3) . . ?
C6C C1C C2C 117.9(3) . . ?
C3C C2C C1C 118.9(3) . . ?
C3C C2C C7C 118.1(3) . . ?
C1C C2C C7C 123.0(3) . . ?
C4C C3C C2C 122.2(3) . . ?
C3C C4C C5C 118.7(3) . . ?
C6C C5C C4C 120.6(3) . . ?
C5C C6C C1C 121.6(3) . . ?
O2C C7C N1C 121.8(3) 13_565 . ?
O2C C7C C2C 118.7(3) 13_565 . ?
N1C C7C C2C 119.6(2) . . ?
N2C C8C O3C 122.7(3) . . ?
N2C C8C C9C 119.7(3) . . ?
O3C C8C C9C 117.6(3) . . ?
C8C C9C C10C 112.9(3) . . ?
C9C C10C C11C 113.4(3) . . ?
C12C C11C C10C 113.2(3) . . ?
C11C C12C C13C 114.7(4) . . ?
C14C C13C C12C 114.3(4) . . ?
C13C C14C C15C 114.4(4) . . ?
C16C C15C C14C 115.7(4) . . ?
C17C C16C C15C 114.0(4) . . ?
C16C C17C C18C 116.6(4) . . ?
C19C C18C C17C 114.6(4) . . ?
N3C C21C C22C 122.6(3) . . ?
C21C C22C C23C 120.3(3) . . ?
C24C C23C C22C 116.8(3) . . ?
C24C C23C C26C 122.6(3) . . ?
C22C C23C C26C 120.6(3) . . ?
C23C C24C C25C 119.6(3) . . ?
N3C C25C C24C 123.1(3) . . ?
C26A C26C C23C 117.1(3) 11_565 . ?
C1D N1D C3D 121.0(7) . . ?
C1D N1D C2D 121.0(7) . . ?
C3D N1D C2D 117.7(5) . . ?
N1D C1D O1D 123.2(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 1.858(2) . ?
Mn1A N1A 1.948(2) . ?
Mn1A O3A 1.948(2) . ?
Mn1A O2C 1.987(2) . ?
Mn1A N2C 2.264(2) 13_565 ?
Mn1A N3A 2.309(3) . ?
O1A C1A 1.334(4) . ?
O2A C7A 1.285(4) . ?
O2A Mn1B 1.978(2) . ?
O3A C8A 1.300(4) . ?
N1A C7A 1.324(4) . ?
N1A N2A 1.424(3) . ?
N2A C8A 1.303(4) . ?
N2A Mn1B 2.256(2) . ?
N3A C25A 1.327(4) . ?
N3A C21A 1.348(4) . ?
C1A C6A 1.404(4) . ?
C1A C2A 1.417(4) . ?
C2A C3A 1.406(4) . ?
C2A C7A 1.476(4) . ?
C3A C4A 1.375(4) . ?
C4A C5A 1.392(5) . ?
C5A C6A 1.378(5) . ?
C8A C9A 1.505(4) . ?
C9A C10A 1.497(5) . ?
C10A C11A 1.502(6) . ?
C11A C12A 1.534(6) . ?
C12A C13A 1.509(6) . ?
C13A C14A 1.516(7) . ?
C14A C15A 1.514(7) . ?
C15A C16A 1.542(8) . ?
C16A C17A 1.491(8) . ?
C17A C18A 1.513(8) . ?
C18A C19A 1.459(10) . ?
C21A C22A 1.377(5) . ?
C22A C23A 1.396(5) . ?
C23A C24A 1.385(5) . ?
C23A C26A 1.517(5) . ?
C24A C25A 1.388(5) . ?
C26A C26C 1.464(6) 16_665 ?
Mn1B O1B 1.878(2) . ?
Mn1B O3B 1.936(2) . ?
Mn1B N1B 1.949(2) . ?
Mn1B O4B 2.260(3) . ?
O1B C1B 1.327(4) . ?
O2B C7B 1.283(4) . ?
O2B Mn1C 1.987(2) . ?
O3B C8B 1.304(4) . ?
N1B C7B 1.326(4) . ?
N1B N2B 1.421(3) . ?
N2B C8B 1.300(4) . ?
N2B Mn1C 2.284(2) . ?
C1B C6B 1.407(5) . ?
C1B C2B 1.418(4) . ?
C2B C3B 1.401(5) . ?
C2B C7B 1.472(4) . ?
C3B C4B 1.384(5) . ?
C4B C5B 1.389(5) . ?
C5B C6B 1.375(5) . ?
C8B C9B 1.510(4) . ?
C9B C10B 1.520(6) . ?
C10B C20B 1.302(17) . ?
C10B C11B 1.665(16) . ?
C11B C20B 1.043(17) . ?
C11B C12B 1.394(16) . ?
C20B C12B 1.396(18) . ?
C12B C13B 1.473(15) . ?
C13B C14B 1.477(16) . ?
C14B C15B 1.467(19) . ?
C15B C16B 1.42(3) . ?
C16B C17B 1.12(4) . ?
C17B C18B 1.35(3) . ?
C18B C19B 1.23(2) . ?
O4B C21B 1.174(5) . ?
N3B C21B 1.366(5) . ?
N3B C22B 1.424(6) . ?
N3B C23B 1.448(6) . ?
Mn1C O1C 1.864(2) . ?
Mn1C O3C 1.940(2) . ?
Mn1C N1C 1.949(2) . ?
Mn1C N3C 2.315(3) . ?
O1C C1C 1.335(4) . ?
O2C C7C 1.286(3) 13_565 ?
O3C C8C 1.309(3) . ?
N3C C21C 1.326(4) . ?
N3C C25C 1.339(4) . ?
N1C C7C 1.327(4) . ?
N1C N2C 1.421(3) . ?
N2C C8C 1.300(4) . ?
N2C Mn1A 2.264(2) 13_565 ?
C1C C6C 1.400(5) . ?
C1C C2C 1.418(4) . ?
C2C C3C 1.402(4) . ?
C2C C7C 1.473(4) . ?
C3C C4C 1.376(5) . ?
C4C C5C 1.386(5) . ?
C5C C6C 1.382(5) . ?
C7C O2C 1.286(3) 13_565 ?
C8C C9C 1.502(4) . ?
C9C C10C 1.525(5) . ?
C10C C11C 1.526(5) . ?
C11C C12C 1.512(6) . ?
C12C C13C 1.526(6) . ?
C13C C14C 1.495(7) . ?
C14C C15C 1.525(6) . ?
C15C C16C 1.524(6) . ?
C16C C17C 1.497(6) . ?
C17C C18C 1.519(6) . ?
C18C C19C 1.508(7) . ?
C21C C22C 1.383(5) . ?
C22C C23C 1.385(5) . ?
C23C C24C 1.383(5) . ?
C23C C26C 1.507(5) . ?
C24C C25C 1.383(5) . ?
C26C C26A 1.464(6) 11_565 ?
O1D C1D 1.286(10) . ?
N1D C1D 1.277(8) . ?
N1D C3D 1.436(8) . ?
N1D C2D 1.444(7) . ?
