#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307594.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_4307594
loop_
_publ_author_name
'Guillem Aromí'
'Patrick Gamez'
'J. Krzystek'
'Huub Kooijman'
'Anthony L. Spek'
'Elizabeth J. MacLean'
'Simon J. Teat'
'Harriott Nowell'
_publ_contact_author_address
;   Bijvoet Center for Biomolecular Research
    Crystal and Structural Chemistry
    Utrecht University
    Padualaan 8
    3584 CH Utrecht
    The Netherlands
;
_publ_contact_author_email       h.kooijman@chem.uu.nl
_publ_contact_author_fax         '+31 30 2533940'
_publ_contact_author_name        '   Dr. H. Kooijman'
_publ_contact_author_phone       '+31 30 2532533'
_publ_section_title
;
Novel Linear Transition Metal Clusters of a Heptadentate Bis-β-diketone
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2519
_journal_page_last               2529
_journal_paper_doi               10.1021/ic062075v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C85.5 H66 Mn3 N7.5 O14.25'
_chemical_formula_weight         1591.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.608(2)
_cell_angle_beta                 94.671(2)
_cell_angle_gamma                91.647(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5020(3)
_cell_length_b                   17.7237(5)
_cell_length_c                   19.9453(5)
_cell_measurement_reflns_used    5962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.38
_cell_volume                     3655.34(17)
_computing_cell_refinement       'Bruker SAINT v7.06a'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT v7.06a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'SIR2002 run through WINGX'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6894
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1641
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.936
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         21645
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0750P)²+2.4753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                16334
_reflns_number_total             21645
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic062075vsi20061030_124021_1.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C85.50 H66 Mn3 N7.50 O14.25'
_cod_database_code               4307594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.60215(3) 0.26136(2) 0.301449(15) 0.02555(8) Uani 1 1 d . . .
Mn2 Mn 0.50148(3) 0.251049(19) 0.553349(14) 0.02253(8) Uani 1 1 d . . .
Mn3 Mn 0.38913(3) 0.27590(2) 0.802301(16) 0.02714(8) Uani 1 1 d . . .
O1 O 0.51025(15) 0.23553(11) 0.21599(8) 0.0365(4) Uani 1 1 d . . .
O2 O 0.47494(14) 0.20707(9) 0.34127(7) 0.0280(3) Uani 1 1 d . . .
O3 O 0.41678(14) 0.22687(10) 0.46511(7) 0.0287(3) Uani 1 1 d . . .
O4 O 0.37126(13) 0.19649(9) 0.58761(7) 0.0240(3) Uani 1 1 d . . .
O5 O 0.27930(14) 0.26141(9) 0.70759(7) 0.0281(3) Uani 1 1 d . . .
O6 O 0.21947(16) 0.23075(10) 0.83752(8) 0.0323(3) Uani 1 1 d . . .
O7 O 0.19723(19) 0.15670(13) 0.93671(9) 0.0468(5) Uani 1 1 d . . .
H7 H 0.2315 0.1865 0.9138 0.070 Uiso 1 1 calc R . .
C1 C 0.3896(2) 0.20918(13) 0.20259(10) 0.0275(4) Uani 1 1 d . . .
C2 C 0.3398(2) 0.20350(15) 0.13429(11) 0.0340(5) Uani 1 1 d . . .
H2 H 0.3925 0.2186 0.1017 0.041 Uiso 1 1 calc R . .
C3 C 0.2171(2) 0.17674(16) 0.11367(11) 0.0359(5) Uani 1 1 d . . .
H3 H 0.1865 0.1723 0.0670 0.043 Uiso 1 1 calc R . .
C4 C 0.1370(2) 0.15607(17) 0.16076(12) 0.0394(6) Uani 1 1 d . . .
H4 H 0.0516 0.1379 0.1466 0.047 Uiso 1 1 calc R . .
C5 C 0.1828(2) 0.16216(15) 0.22797(11) 0.0332(5) Uani 1 1 d . . .
H5 H 0.1273 0.1485 0.2599 0.040 Uiso 1 1 calc R . .
C6 C 0.30889(19) 0.18790(12) 0.25100(10) 0.0247(4) Uani 1 1 d . . .
C7 C 0.35608(19) 0.19166(12) 0.32324(10) 0.0233(4) Uani 1 1 d . . .
C8 C 0.27317(19) 0.17792(13) 0.37305(10) 0.0260(4) Uani 1 1 d . . .
H8 H 0.1916 0.1540 0.3580 0.031 Uiso 1 1 calc R . .
C9 C 0.30482(18) 0.19766(12) 0.44348(10) 0.0229(4) Uani 1 1 d . . .
C10 C 0.20952(18) 0.19071(12) 0.49337(10) 0.0228(4) Uani 1 1 d . . .
C11 C 0.25023(18) 0.19550(11) 0.56418(10) 0.0216(4) Uani 1 1 d . . .
C12 C 0.15509(19) 0.19505(12) 0.61140(10) 0.0237(4) Uani 1 1 d . . .
C13 C 0.0270(2) 0.18290(14) 0.58712(11) 0.0289(4) Uani 1 1 d . . .
H13 H -0.0356 0.1806 0.6186 0.035 Uiso 1 1 calc R . .
C14 C -0.0117(2) 0.17410(14) 0.51813(11) 0.0303(4) Uani 1 1 d . . .
H14 H -0.0993 0.1642 0.5024 0.036 Uiso 1 1 calc R . .
C15 C 0.07912(19) 0.17987(13) 0.47250(10) 0.0268(4) Uani 1 1 d . . .
H15 H 0.0520 0.1764 0.4255 0.032 Uiso 1 1 calc R . .
C16 C 0.19050(19) 0.21272(13) 0.68677(10) 0.0247(4) Uani 1 1 d . . .
C17 C 0.1180(2) 0.17493(14) 0.72978(11) 0.0287(4) Uani 1 1 d . . .
H17 H 0.0539 0.1384 0.7083 0.034 Uiso 1 1 calc R . .
C18 C 0.1324(2) 0.18655(13) 0.80067(11) 0.0282(4) Uani 1 1 d . . .
C19 C 0.0865(2) 0.12657(15) 0.90302(12) 0.0374(5) Uani 1 1 d . . .
C20 C 0.0134(3) 0.07746(18) 0.93425(15) 0.0508(7) Uani 1 1 d . . .
H20 H 0.0449 0.0634 0.9765 0.061 Uiso 1 1 calc R . .
C21 C -0.1037(3) 0.0493(2) 0.90450(17) 0.0582(8) Uani 1 1 d . . .
H21 H -0.1525 0.0155 0.9260 0.070 Uiso 1 1 calc R . .
C22 C -0.1521(3) 0.0699(2) 0.84278(17) 0.0569(8) Uani 1 1 d . . .
H22 H -0.2354 0.0526 0.8235 0.068 Uiso 1 1 calc R . .
C23 C -0.0769(2) 0.11589(18) 0.81008(14) 0.0426(6) Uani 1 1 d . . .
H23 H -0.1089 0.1290 0.7676 0.051 Uiso 1 1 calc R . .
C24 C 0.0447(2) 0.14340(14) 0.83801(11) 0.0321(5) Uani 1 1 d . . .
O8 O 0.73152(15) 0.31532(10) 0.26571(7) 0.0324(3) Uani 1 1 d . . .
O9 O 0.68621(14) 0.28562(10) 0.39005(7) 0.0286(3) Uani 1 1 d . . .
O10 O 0.62810(13) 0.30456(10) 0.51440(7) 0.0280(3) Uani 1 1 d . . .
O11 O 0.59756(13) 0.27030(9) 0.63783(7) 0.0258(3) Uani 1 1 d . . .
O12 O 0.54915(14) 0.32519(10) 0.76487(7) 0.0297(3) Uani 1 1 d . . .
O13 O 0.51938(14) 0.28941(9) 0.89261(7) 0.0295(3) Uani 1 1 d . . .
O14 O 0.51205(18) 0.28734(16) 1.01742(10) 0.0561(6) Uani 1 1 d . . .
H14A H 0.4841 0.2905 0.9773 0.084 Uiso 1 1 calc R . .
C25 C 0.85066(19) 0.32821(13) 0.29349(10) 0.0266(4) Uani 1 1 d . . .
C26 C 0.9426(2) 0.34778(17) 0.25082(12) 0.0394(6) Uani 1 1 d . . .
H26 H 0.9159 0.3528 0.2051 0.047 Uiso 1 1 calc R . .
C27 C 1.0698(2) 0.3599(2) 0.27327(13) 0.0477(7) Uani 1 1 d . . .
H27 H 1.1295 0.3725 0.2430 0.057 Uiso 1 1 calc R . .
C28 C 1.1115(2) 0.35375(18) 0.34045(13) 0.0416(6) Uani 1 1 d . . .
H28 H 1.1997 0.3604 0.3558 0.050 Uiso 1 1 calc R . .
C29 C 1.0230(2) 0.33792(14) 0.38390(11) 0.0306(4) Uani 1 1 d . . .
H29 H 1.0515 0.3350 0.4299 0.037 Uiso 1 1 calc R . .
C30 C 0.89172(19) 0.32577(12) 0.36303(10) 0.0241(4) Uani 1 1 d . . .
C31 C 0.79875(18) 0.31364(12) 0.41217(10) 0.0226(4) Uani 1 1 d . . .
C32 C 0.83097(19) 0.33052(13) 0.48303(10) 0.0262(4) Uani 1 1 d . . .
H32 H 0.9148 0.3509 0.4983 0.031 Uiso 1 1 calc R . .
C33 C 0.74768(18) 0.31925(12) 0.53237(10) 0.0229(4) Uani 1 1 d . . .
C34 C 0.79289(19) 0.32594(13) 0.60560(10) 0.0250(4) Uani 1 1 d . . .
C35 C 0.71087(18) 0.30483(12) 0.65388(10) 0.0238(4) Uani 1 1 d . . .
C36 C 0.75410(19) 0.32013(13) 0.72477(10) 0.0268(4) Uani 1 1 d . . .
C37 C 0.8766(2) 0.35148(17) 0.74468(11) 0.0374(6) Uani 1 1 d . . .
H37 H 0.9055 0.3606 0.7917 0.045 Uiso 1 1 calc R . .
C38 C 0.9576(2) 0.36970(19) 0.69726(12) 0.0448(7) Uani 1 1 d . . .
H38 H 1.0414 0.3906 0.7117 0.054 Uiso 1 1 calc R . .
C39 C 0.9156(2) 0.35729(16) 0.62916(11) 0.0354(5) Uani 1 1 d . . .
H39 H 0.9714 0.3703 0.5971 0.043 Uiso 1 1 calc R . .
C40 C 0.66374(19) 0.30820(13) 0.77719(10) 0.0263(4) Uani 1 1 d . . .
C41 C 0.7119(2) 0.28331(14) 0.83816(10) 0.0287(4) Uani 1 1 d . . .
H41 H 0.7982 0.2687 0.8414 0.034 Uiso 1 1 calc R . .
C42 C 0.6410(2) 0.27883(12) 0.89384(10) 0.0261(4) Uani 1 1 d . . .
C43 C 0.6360(2) 0.26891(15) 1.01862(12) 0.0344(5) Uani 1 1 d . . .
C44 C 0.6949(3) 0.25637(17) 1.08089(12) 0.0414(6) Uani 1 1 d . . .
H44 H 0.6476 0.2602 1.1198 0.050 Uiso 1 1 calc R . .
C45 C 0.8204(3) 0.23864(16) 1.08596(12) 0.0400(6) Uani 1 1 d . . .
H45 H 0.8601 0.2301 1.1286 0.048 Uiso 1 1 calc R . .
C46 C 0.8904(3) 0.2330(2) 1.03027(13) 0.0541(8) Uani 1 1 d . . .
H46 H 0.9777 0.2203 1.0342 0.065 Uiso 1 1 calc R . .
C47 C 0.8323(3) 0.2458(2) 0.96849(13) 0.0495(7) Uani 1 1 d . . .
H47 H 0.8815 0.2422 0.9303 0.059 Uiso 1 1 calc R . .
C48 C 0.7039(2) 0.26392(13) 0.96004(10) 0.0275(4) Uani 1 1 d . . .
N4 N 0.37831(17) 0.35928(11) 0.57580(9) 0.0268(4) Uani 1 1 d . . .
C64 C 0.3738(2) 0.39222(13) 0.64060(11) 0.0307(4) Uani 1 1 d . . .
H64 H 0.4276 0.3743 0.6750 0.037 Uiso 1 1 calc R . .
C65 C 0.2941(2) 0.45122(14) 0.65965(13) 0.0376(5) Uani 1 1 d . . .
H65 H 0.2933 0.4730 0.7061 0.045 Uiso 1 1 calc R . .
C66 C 0.2158(3) 0.47787(15) 0.60986(15) 0.0426(6) Uani 1 1 d . . .
H66 H 0.1601 0.5182 0.6215 0.051 Uiso 1 1 calc R . .
C67 C 0.2202(3) 0.44460(15) 0.54268(15) 0.0416(6) Uani 1 1 d . . .
H67 H 0.1680 0.4620 0.5074 0.050 Uiso 1 1 calc R . .
C68 C 0.3019(2) 0.38560(14) 0.52794(12) 0.0324(5) Uani 1 1 d . . .
H68 H 0.3041 0.3627 0.4819 0.039 Uiso 1 1 calc R . .
N5 N 0.45332(19) 0.15087(12) 0.78225(10) 0.0322(4) Uani 1 1 d . . .
C69 C 0.4604(3) 0.10863(15) 0.83233(12) 0.0380(5) Uani 1 1 d . . .
H69 H 0.4442 0.1320 0.8767 0.046 Uiso 1 1 calc R . .
C70 C 0.4901(3) 0.03250(16) 0.82270(15) 0.0453(6) Uani 1 1 d . . .
H70 H 0.4934 0.0039 0.8594 0.054 Uiso 1 1 calc R . .
C71 C 0.5150(3) -0.00101(16) 0.75748(16) 0.0449(6) Uani 1 1 d . . .
H71 H 0.5355 -0.0532 0.7485 0.054 Uiso 1 1 calc R . .
C72 C 0.5093(3) 0.04340(17) 0.70673(14) 0.0445(6) Uani 1 1 d . . .
H72 H 0.5274 0.0223 0.6620 0.053 Uiso 1 1 calc R . .
C73 C 0.4774(2) 0.11814(16) 0.72048(13) 0.0390(5) Uani 1 1 d . . .
H73 H 0.4723 0.1477 0.6845 0.047 Uiso 1 1 calc R . .
N6 N 0.32411(19) 0.39527(12) 0.83642(10) 0.0349(4) Uani 1 1 d . . .
C74 C 0.4089(3) 0.45454(16) 0.85472(16) 0.0478(7) Uani 1 1 d . . .
H74 H 0.4976 0.4452 0.8553 0.057 Uiso 1 1 calc R . .
C75 C 0.3719(4) 0.52824(19) 0.8727(2) 0.0642(9) Uani 1 1 d . . .
H75 H 0.4344 0.5688 0.8851 0.077 Uiso 1 1 calc R . .
C76 C 0.2449(4) 0.5426(2) 0.8725(2) 0.0740(12) Uani 1 1 d . . .
H76 H 0.2174 0.5929 0.8855 0.089 Uiso 1 1 calc R . .
C77 C 0.1569(3) 0.4819(2) 0.8528(2) 0.0703(11) Uani 1 1 d . . .
H77 H 0.0677 0.4897 0.8516 0.084 Uiso 1 1 calc R . .
C78 C 0.2013(3) 0.41021(17) 0.83526(15) 0.0460(6) Uani 1 1 d . . .
H78 H 0.1405 0.3690 0.8215 0.055 Uiso 1 1 calc R . .
N2 N 0.49052(18) 0.37073(12) 0.32098(11) 0.0350(4) Uani 1 1 d . . .
C54 C 0.4787(2) 0.40628(15) 0.38422(14) 0.0392(5) Uani 1 1 d . . .
H54 H 0.5161 0.3850 0.4218 0.047 Uiso 1 1 calc R . .
C55 C 0.4135(3) 0.47321(17) 0.39636(19) 0.0533(8) Uani 1 1 d . . .
H55 H 0.4065 0.4975 0.4416 0.064 Uiso 1 1 calc R . .
C56 C 0.3594(3) 0.50381(18) 0.3424(2) 0.0622(10) Uani 1 1 d . . .
H56 H 0.3135 0.5493 0.3499 0.075 Uiso 1 1 calc R . .
C57 C 0.3720(3) 0.46825(19) 0.2772(2) 0.0589(9) Uani 1 1 d . . .
H57 H 0.3356 0.4888 0.2390 0.071 Uiso 1 1 calc R . .
C58 C 0.4386(3) 0.40196(17) 0.26862(16) 0.0442(6) Uani 1 1 d . . .
H58 H 0.4481 0.3775 0.2237 0.053 Uiso 1 1 calc R . .
N3 N 0.61704(19) 0.13783(13) 0.53128(11) 0.0374(4) Uani 1 1 d U . .
C59 C 0.6845(3) 0.11062(17) 0.58073(16) 0.0455(6) Uani 1 1 d U . .
H59 H 0.6878 0.1382 0.6256 0.055 Uiso 1 1 calc R . .
C60 C 0.7507(3) 0.0437(2) 0.5701(2) 0.0625(9) Uani 1 1 d U . .
H60 H 0.7971 0.0257 0.6070 0.075 Uiso 1 1 calc R . .
C61 C 0.7476(4) 0.00396(19) 0.5051(2) 0.0737(11) Uani 1 1 d U . .
H61 H 0.7917 -0.0421 0.4963 0.088 Uiso 1 1 calc R . .
C62 C 0.6792(4) 0.0325(2) 0.4530(2) 0.0846(13) Uani 1 1 d U . .
H62 H 0.6763 0.0066 0.4076 0.101 Uiso 1 1 calc R . .
C63 C 0.6153(3) 0.0988(2) 0.46767(18) 0.0629(9) Uani 1 1 d U . .
H63 H 0.5681 0.1179 0.4316 0.076 Uiso 1 1 calc R . .
N1 N 0.7240(2) 0.15383(13) 0.28060(13) 0.0421(5) Uani 1 1 d U . .
C49 C 0.7960(3) 0.12686(19) 0.3272(2) 0.0683(10) Uani 1 1 d U . .
H49 H 0.7904 0.1466 0.3738 0.082 Uiso 1 1 calc R . .
C50 C 0.8831(4) 0.0679(2) 0.3093(3) 0.0892(14) Uani 1 1 d U . .
H50 H 0.9358 0.0482 0.3431 0.107 Uiso 1 1 calc R . .
C51 C 0.8872(4) 0.0411(2) 0.2411(3) 0.0883(14) Uani 1 1 d U . .
H51 H 0.9462 0.0032 0.2278 0.106 Uiso 1 1 calc R . .
C52 C 0.8126(4) 0.0659(2) 0.1941(3) 0.0833(13) Uani 1 1 d U . .
H52 H 0.8134 0.0451 0.1474 0.100 Uiso 1 1 calc R . .
C53 C 0.7334(4) 0.12322(18) 0.21494(19) 0.0611(9) Uani 1 1 d U . .
H53 H 0.6814 0.1429 0.1809 0.073 Uiso 1 1 calc R . .
N1S N 0.8528(7) 0.5381(4) 0.8804(3) 0.0908(18) Uani 0.60 1 d PDU A 1
C2S C 0.7832(11) 0.4846(7) 0.9075(5) 0.094(3) Uani 0.60 1 d PDU A 1
H2S H 0.7874 0.4321 0.8894 0.113 Uiso 0.60 1 calc PR A 1
C3S C 0.7102(8) 0.5043(5) 0.9582(4) 0.0877(19) Uani 0.60 1 d PDU A 1
H3S H 0.6675 0.4654 0.9769 0.105 Uiso 0.60 1 calc PR A 1
C4S C 0.6952(8) 0.5772(5) 0.9834(4) 0.095(2) Uani 0.60 1 d PDU A 1
H4S H 0.6411 0.5913 1.0187 0.114 Uiso 0.60 1 calc PR A 1
C5S C 0.7604(10) 0.6294(5) 0.9564(5) 0.084(2) Uani 0.60 1 d PDU A 1
H5S H 0.7495 0.6818 0.9725 0.100 Uiso 0.60 1 calc PR A 1
C6S C 0.8418(9) 0.6115(4) 0.9069(4) 0.0796(18) Uani 0.60 1 d PDU A 1
H6S H 0.8900 0.6506 0.8914 0.096 Uiso 0.60 1 calc PR A 1
N1S' N 0.8070(14) 0.4833(9) 0.9315(8) 0.110(4) Uani 0.40 1 d PDU B 2
C2S' C 0.7206(14) 0.5282(7) 0.9052(8) 0.098(3) Uani 0.40 1 d PDU B 2
H2S' H 0.6448 0.5074 0.8788 0.118 Uiso 0.40 1 calc PR B 2
C3S' C 0.7463(18) 0.6017(8) 0.9177(10) 0.113(4) Uani 0.40 1 d PDU B 2
H3S' H 0.6972 0.6351 0.8940 0.136 Uiso 0.40 1 calc PR B 2
C4S' C 0.8457(17) 0.6310(9) 0.9657(10) 0.122(4) Uani 0.40 1 d PDU B 2
H4S' H 0.8502 0.6833 0.9853 0.147 Uiso 0.40 1 calc PR B 2
C5S' C 0.9352(16) 0.5833(8) 0.9836(9) 0.128(4) Uani 0.40 1 d PDU B 2
H5S' H 1.0141 0.6032 1.0072 0.154 Uiso 0.40 1 calc PR B 2
C6S' C 0.9132(15) 0.5089(7) 0.9683(8) 0.114(3) Uani 0.40 1 d PDU B 2
H6S' H 0.9727 0.4745 0.9836 0.137 Uiso 0.40 1 calc PR B 2
N7S N 0.3976(13) 0.0295(9) 0.9997(14) 0.048(3) Uiso 0.25 1 d PDU C -1
C8S C 0.5031(13) 0.0827(9) 1.0098(9) 0.040(3) Uiso 0.25 1 d PDU C -1
H8S H 0.4892 0.1360 1.0157 0.048 Uiso 0.25 1 calc PR C -1
C9S C 0.6252(14) 0.0573(8) 1.0111(10) 0.047(3) Uiso 0.25 1 d PDU C -1
H9S H 0.6928 0.0953 1.0200 0.056 Uiso 0.25 1 calc PR C -1
C10S C 0.6585(17) -0.0147(9) 1.0012(11) 0.049(3) Uiso 0.25 1 d PDU C -1
H10S H 0.7437 -0.0295 0.9958 0.059 Uiso 0.25 1 calc PR C -1
C11S C 0.5575(17) -0.0654(9) 0.9994(13) 0.042(3) Uiso 0.25 1 d PDU C -1
H11S H 0.5758 -0.1170 1.0022 0.050 Uiso 0.25 1 calc PR C -1
C12S C 0.4301(18) -0.0468(10) 0.994(2) 0.051(3) Uiso 0.25 1 d PDU C -1
H12S H 0.3648 -0.0862 0.9862 0.061 Uiso 0.25 1 calc PR C -1
N13S N 0.3849(15) 0.0204(10) 0.9955(14) 0.050(3) Uiso 0.25 1 d PDU D -2
C14S C 0.4360(18) -0.0521(10) 0.991(2) 0.050(3) Uiso 0.25 1 d PDU D -2
H14S H 0.3809 -0.0964 0.9854 0.060 Uiso 0.25 1 calc PR D -2
C15S C 0.5664(17) -0.0590(10) 0.9931(14) 0.050(3) Uiso 0.25 1 d PDU D -2
H15S H 0.5964 -0.1093 0.9844 0.060 Uiso 0.25 1 calc PR D -2
C16S C 0.6563(15) -0.0011(8) 1.0068(10) 0.042(3) Uiso 0.25 1 d PDU D -2
H16S H 0.7448 -0.0086 1.0161 0.051 Uiso 0.25 1 calc PR D -2
C17S C 0.6084(14) 0.0669(8) 1.0059(9) 0.043(3) Uiso 0.25 1 d PDU D -2
H17S H 0.6669 0.1091 1.0071 0.052 Uiso 0.25 1 calc PR D -2
C18S C 0.4800(14) 0.0812(8) 1.0034(10) 0.036(3) Uiso 0.25 1 d PDU D -2
H18S H 0.4542 0.1325 1.0070 0.043 Uiso 0.25 1 calc PR D -2
O1W O 0.3778(6) 0.2260(4) 0.9123(3) 0.0298(13) Uiso 0.25 1 d P . .
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
O1 Mn1 O2 89.72(7) . . ?
O1 Mn1 O8 92.62(7) . . ?
O1 Mn1 O9 176.61(7) . . ?
O1 Mn1 N2 89.90(8) . . ?
O1 Mn1 N1 90.78(9) . . ?
O2 Mn1 O8 177.64(6) . . ?
O2 Mn1 O9 87.00(6) . . ?
O2 Mn1 N2 90.05(7) . . ?
O2 Mn1 N1 92.63(7) . . ?
O8 Mn1 O9 90.67(6) . . ?
O8 Mn1 N2 90.27(8) . . ?
O8 Mn1 N1 87.03(8) . . ?
O9 Mn1 N2 89.27(7) . . ?
O9 Mn1 N1 90.20(8) . . ?
N2 Mn1 N1 177.24(7) . . ?
O3 Mn2 O4 89.53(6) . . ?
O3 Mn2 O10 87.55(6) . . ?
O3 Mn2 O11 174.96(7) . . ?
O3 Mn2 N4 90.58(7) . . ?
O3 Mn2 N3 88.67(7) . . ?
O4 Mn2 O10 177.08(6) . . ?
O4 Mn2 O11 92.87(6) . . ?
O4 Mn2 N4 86.77(6) . . ?
O4 Mn2 N3 90.52(7) . . ?
O10 Mn2 O11 90.04(6) . . ?
O10 Mn2 N4 93.31(7) . . ?
O10 Mn2 N3 89.37(7) . . ?
O11 Mn2 N4 93.97(7) . . ?
O11 Mn2 N3 86.88(7) . . ?
N4 Mn2 N3 177.19(7) . . ?
O5 Mn3 O6 83.82(6) . . ?
O5 Mn3 O12 93.91(6) . . ?
O5 Mn3 O13 173.68(6) . . ?
O5 Mn3 N5 91.14(7) . . ?
O5 Mn3 N6 94.71(7) . . ?
O5 Mn3 O1W 136.03(15) . . ?
O6 Mn3 O12 176.46(6) . . ?
O6 Mn3 O13 101.84(6) . . ?
O6 Mn3 N5 86.76(7) . . ?
O6 Mn3 N6 88.92(7) . . ?
O6 Mn3 O1W 54.67(15) . . ?
O12 Mn3 O13 80.56(6) . . ?
O12 Mn3 N5 96.02(7) . . ?
O12 Mn3 N6 88.55(7) . . ?
O12 Mn3 O1W 128.20(15) . . ?
O13 Mn3 N5 86.43(7) . . ?
O13 Mn3 N6 88.24(7) . . ?
O13 Mn3 O1W 48.65(15) . . ?
N5 Mn3 N6 172.31(7) . . ?
N5 Mn3 O1W 74.35(15) . . ?
N6 Mn3 O1W 97.96(15) . . ?
Mn1 O1 C1 127.78(13) . . ?
Mn1 O2 C7 131.39(14) . . ?
Mn2 O3 C9 132.34(13) . . ?
Mn2 O4 C11 123.06(12) . . ?
Mn3 O5 C16 127.35(13) . . ?
Mn3 O6 C18 125.77(13) . . ?
H7 O7 C19 109.5 . . ?
O1 C1 C2 115.73(19) . . ?
O1 C1 C6 125.64(18) . . ?
C2 C1 C6 118.62(19) . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(2) . . ?
H2 C2 C3 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
H3 C3 C4 119.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(2) . . ?
H4 C4 C5 120.3 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(2) . . ?
H5 C5 C6 118.9 . . ?
C1 C6 C5 118.02(18) . . ?
C1 C6 C7 121.17(18) . . ?
C5 C6 C7 120.80(18) . . ?
O2 C7 C6 119.31(17) . . ?
O2 C7 C8 119.15(18) . . ?
C6 C7 C8 121.54(18) . . ?
C7 C8 H8 118.2 . . ?
C7 C8 C9 123.68(18) . . ?
H8 C8 C9 118.2 . . ?
O3 C9 C8 119.28(18) . . ?
O3 C9 C10 118.91(17) . . ?
C8 C9 C10 121.67(18) . . ?
C9 C10 C11 120.12(17) . . ?
C9 C10 C15 121.01(17) . . ?
C11 C10 C15 118.88(18) . . ?
O4 C11 C10 123.11(17) . . ?
O4 C11 C12 118.26(17) . . ?
C10 C11 C12 118.54(17) . . ?
C11 C12 C13 119.43(18) . . ?
C11 C12 C16 120.90(17) . . ?
C13 C12 C16 119.54(18) . . ?
C12 C13 H13 119.1 . . ?
C12 C13 C14 121.73(19) . . ?
H13 C13 C14 119.1 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.06(19) . . ?
H14 C14 C15 120.5 . . ?
C10 C15 C14 122.07(19) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
O5 C16 C12 117.97(18) . . ?
O5 C16 C17 124.36(19) . . ?
C12 C16 C17 117.63(18) . . ?
C16 C17 H17 117.0 . . ?
C16 C17 C18 125.9(2) . . ?
H17 C17 C18 117.0 . . ?
O6 C18 C17 124.8(2) . . ?
O6 C18 C24 116.39(19) . . ?
C17 C18 C24 118.8(2) . . ?
O7 C19 C20 117.9(2) . . ?
O7 C19 C24 121.9(2) . . ?
C20 C19 C24 120.2(3) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(3) . . ?
H20 C20 C21 119.8 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
H21 C21 C22 119.7 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(3) . . ?
H22 C22 C23 120.5 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
H23 C23 C24 119.2 . . ?
C18 C24 C19 119.6(2) . . ?
C18 C24 C23 122.5(2) . . ?
C19 C24 C23 117.8(2) . . ?
Mn1 O8 C25 125.07(14) . . ?
Mn1 O9 C31 132.59(13) . . ?
Mn2 O10 C33 131.51(13) . . ?
Mn2 O11 C35 129.28(13) . . ?
Mn3 O12 C40 125.11(14) . . ?
Mn3 O13 C42 125.19(13) . . ?
H14A O14 C43 109.5 . . ?
O8 C25 C26 116.77(19) . . ?
O8 C25 C30 125.30(18) . . ?
C26 C25 C30 117.91(19) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.0(2) . . ?
H26 C26 C27 119.0 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(2) . . ?
H27 C27 C28 119.9 . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 118.9(2) . . ?
H28 C28 C29 120.5 . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 122.6(2) . . ?
H29 C29 C30 118.7 . . ?
C25 C30 C29 118.21(18) . . ?
C25 C30 C31 120.84(18) . . ?
C29 C30 C31 120.92(18) . . ?
O9 C31 C30 119.25(17) . . ?
O9 C31 C32 119.15(17) . . ?
C30 C31 C32 121.59(18) . . ?
C31 C32 H32 117.8 . . ?
C31 C32 C33 124.38(18) . . ?
H32 C32 C33 117.8 . . ?
O10 C33 C32 119.49(17) . . ?
O10 C33 C34 118.68(17) . . ?
C32 C33 C34 121.80(17) . . ?
C33 C34 C35 121.02(17) . . ?
C33 C34 C39 120.26(18) . . ?
C35 C34 C39 118.63(18) . . ?
O11 C35 C34 124.37(18) . . ?
O11 C35 C36 116.82(17) . . ?
C34 C35 C36 118.80(18) . . ?
C35 C36 C37 119.58(19) . . ?
C35 C36 C40 119.92(18) . . ?
C37 C36 C40 120.32(18) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(2) . . ?
H37 C37 C38 119.3 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(2) . . ?
H38 C38 C39 120.2 . . ?
C34 C39 C38 122.1(2) . . ?
C34 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
O12 C40 C36 116.66(18) . . ?
O12 C40 C41 124.10(19) . . ?
C36 C40 C41 119.13(18) . . ?
C40 C41 H41 117.8 . . ?
C40 C41 C42 124.40(19) . . ?
H41 C41 C42 117.8 . . ?
O13 C42 C41 123.25(19) . . ?
O13 C42 C48 115.74(18) . . ?
C41 C42 C48 120.97(19) . . ?
O14 C43 C44 116.9(2) . . ?
O14 C43 C48 121.8(2) . . ?
C44 C43 C48 121.3(2) . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(2) . . ?
H44 C44 C45 120.0 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.9(2) . . ?
H45 C45 C46 119.6 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.3(3) . . ?
H46 C46 C47 120.4 . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.5(2) . . ?
H47 C47 C48 118.7 . . ?
C42 C48 C43 121.0(2) . . ?
C42 C48 C47 122.9(2) . . ?
C43 C48 C47 116.1(2) . . ?
Mn2 N4 C64 118.63(15) . . ?
Mn2 N4 C68 123.39(15) . . ?
C64 N4 C68 117.6(2) . . ?
N4 C64 H64 118.5 . . ?
N4 C64 C65 122.9(2) . . ?
H64 C64 C65 118.5 . . ?
C64 C65 H65 120.5 . . ?
C64 C65 C66 118.9(2) . . ?
H65 C65 C66 120.5 . . ?
C65 C66 H66 120.7 . . ?
C65 C66 C67 118.7(2) . . ?
H66 C66 C67 120.7 . . ?
C66 C67 H67 120.6 . . ?
C66 C67 C68 118.8(2) . . ?
H67 C67 C68 120.6 . . ?
N4 C68 C67 123.0(2) . . ?
N4 C68 H68 118.5 . . ?
C67 C68 H68 118.5 . . ?
Mn3 N5 C69 120.31(17) . . ?
Mn3 N5 C73 121.44(16) . . ?
C69 N5 C73 118.1(2) . . ?
N5 C69 H69 118.4 . . ?
N5 C69 C70 123.1(2) . . ?
H69 C69 C70 118.4 . . ?
C69 C70 H70 121.0 . . ?
C69 C70 C71 118.0(2) . . ?
H70 C70 C71 121.0 . . ?
C70 C71 H71 120.9 . . ?
C70 C71 C72 118.2(3) . . ?
H71 C71 C72 120.9 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0(3) . . ?
H72 C72 C73 120.0 . . ?
N5 C73 C72 122.5(2) . . ?
N5 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
Mn3 N6 C74 121.18(18) . . ?
Mn3 N6 C78 121.34(18) . . ?
C74 N6 C78 117.4(2) . . ?
N6 C74 H74 118.8 . . ?
N6 C74 C75 122.4(3) . . ?
H74 C74 C75 118.8 . . ?
C74 C75 H75 120.2 . . ?
C74 C75 C76 119.6(3) . . ?
H75 C75 C76 120.2 . . ?
C75 C76 H76 120.9 . . ?
C75 C76 C77 118.2(3) . . ?
H76 C76 C77 120.9 . . ?
C76 C77 H77 120.7 . . ?
C76 C77 C78 118.7(3) . . ?
H77 C77 C78 120.7 . . ?
N6 C78 C77 123.7(3) . . ?
N6 C78 H78 118.2 . . ?
C77 C78 H78 118.2 . . ?
Mn1 N2 C54 121.54(17) . . ?
Mn1 N2 C58 120.15(19) . . ?
C54 N2 C58 118.3(2) . . ?
N2 C54 H54 119.1 . . ?
N2 C54 C55 121.8(3) . . ?
H54 C54 C55 119.1 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.2(3) . . ?
H55 C55 C56 120.4 . . ?
C55 C56 H56 120.2 . . ?
C55 C56 C57 119.5(3) . . ?
H56 C56 C57 120.2 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.4(3) . . ?
H57 C57 C58 120.8 . . ?
N2 C58 C57 122.8(3) . . ?
N2 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
Mn2 N3 C59 121.43(19) . . ?
Mn2 N3 C63 120.9(2) . . ?
C59 N3 C63 117.7(3) . . ?
N3 C59 H59 118.4 . . ?
N3 C59 C60 123.1(3) . . ?
H59 C59 C60 118.4 . . ?
C59 C60 H60 120.6 . . ?
C59 C60 C61 118.7(3) . . ?
H60 C60 C61 120.6 . . ?
C60 C61 H61 120.7 . . ?
C60 C61 C62 118.6(3) . . ?
H61 C61 C62 120.7 . . ?
C61 C62 H62 120.4 . . ?
C61 C62 C63 119.2(4) . . ?
H62 C62 C63 120.4 . . ?
N3 C63 C62 122.6(4) . . ?
N3 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
Mn1 N1 C49 124.3(2) . . ?
Mn1 N1 C53 117.6(2) . . ?
C49 N1 C53 117.5(3) . . ?
N1 C49 H49 119.4 . . ?
N1 C49 C50 121.1(4) . . ?
H49 C49 C50 119.4 . . ?
C49 C50 H50 121.4 . . ?
C49 C50 C51 117.1(4) . . ?
H50 C50 C51 121.4 . . ?
C50 C51 H51 118.9 . . ?
C50 C51 C52 122.3(4) . . ?
H51 C51 C52 118.9 . . ?
C51 C52 H52 121.4 . . ?
C51 C52 C53 117.2(5) . . ?
H52 C52 C53 121.4 . . ?
N1 C53 C52 124.7(4) . . ?
N1 C53 H53 117.7 . . ?
C52 C53 H53 117.7 . . ?
C2S N1S C6S 116.7(7) . . ?
N1S C2S H2S 119.0 . . ?
N1S C2S C3S 122.0(10) . . ?
H2S C2S C3S 119.0 . . ?
C2S C3S H3S 119.1 . . ?
C2S C3S C4S 121.8(9) . . ?
H3S C3S C4S 119.1 . . ?
C3S C4S H4S 121.8 . . ?
C3S C4S C5S 116.4(8) . . ?
H4S C4S C5S 121.8 . . ?
C4S C5S H5S 118.2 . . ?
C4S C5S C6S 123.6(8) . . ?
H5S C5S C6S 118.2 . . ?
N1S C6S C5S 119.3(8) . . ?
N1S C6S H6S 120.4 . . ?
C5S C6S H6S 120.4 . . ?
C2S' N1S' C6S' 124.3(15) . . ?
N1S' C2S' H2S' 121.7 . . ?
N1S' C2S' C3S' 116.7(13) . . ?
H2S' C2S' C3S' 121.7 . . ?
C2S' C3S' H3S' 120.0 . . ?
C2S' C3S' C4S' 119.9(14) . . ?
H3S' C3S' C4S' 120.0 . . ?
C3S' C4S' H4S' 120.8 . . ?
C3S' C4S' C5S' 118.3(16) . . ?
H4S' C4S' C5S' 120.8 . . ?
C4S' C5S' H5S' 120.1 . . ?
C4S' C5S' C6S' 119.8(14) . . ?
H5S' C5S' C6S' 120.1 . . ?
N1S' C6S' C5S' 118.6(14) . . ?
N1S' C6S' H6S' 120.7 . . ?
C5S' C6S' H6S' 120.7 . . ?
C8S N7S C12S 114.7(12) . . ?
N7S C8S H8S 120.0 . . ?
N7S C8S C9S 119.9(12) . . ?
H8S C8S C9S 120.0 . . ?
C8S C9S H9S 116.7 . . ?
C8S C9S C10S 126.6(14) . . ?
H9S C9S C10S 116.7 . . ?
C9S C10S H10S 123.5 . . ?
C9S C10S C11S 112.9(13) . . ?
H10S C10S C11S 123.5 . . ?
C10S C11S H11S 117.6 . . ?
C10S C11S C12S 124.7(14) . . ?
H11S C11S C12S 117.6 . . ?
N7S C12S C11S 120.1(13) . . ?
N7S C12S H12S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C14S N13S C18S 113.4(12) . . ?
N13S C14S H14S 120.1 . . ?
N13S C14S C15S 119.8(14) . . ?
H14S C14S C15S 120.1 . . ?
C14S C15S H15S 116.8 . . ?
C14S C15S C16S 126.4(15) . . ?
H15S C15S C16S 116.8 . . ?
C15S C16S H16S 123.4 . . ?
C15S C16S C17S 113.2(13) . . ?
H16S C16S C17S 123.4 . . ?
C16S C17S H17S 117.6 . . ?
C16S C17S C18S 124.9(13) . . ?
H17S C17S C18S 117.6 . . ?
N13S C18S C17S 121.3(12) . . ?
N13S C18S H18S 119.3 . . ?
C17S C18S H18S 119.3 . . ?
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 O1 1.8760(15) . ?
Mn1 O2 1.9156(15) . ?
Mn1 O8 1.8857(16) . ?
Mn1 O9 1.8931(14) . ?
Mn1 N2 2.294(2) . ?
Mn1 N1 2.331(2) . ?
Mn2 O3 1.8893(14) . ?
Mn2 O4 1.8832(14) . ?
Mn2 O10 1.8942(15) . ?
Mn2 O11 1.8721(14) . ?
Mn2 N4 2.3523(19) . ?
Mn2 N3 2.378(2) . ?
Mn3 O5 2.1090(15) . ?
Mn3 O6 2.1444(17) . ?
Mn3 O12 2.1120(16) . ?
Mn3 O13 2.1502(15) . ?
Mn3 N5 2.321(2) . ?
Mn3 N6 2.266(2) . ?
Mn3 O1W 2.496(6) . ?
O1 C1 1.330(3) . ?
O2 C7 1.281(2) . ?
O3 C9 1.285(2) . ?
O4 C11 1.317(2) . ?
O5 C16 1.253(3) . ?
O6 C18 1.291(3) . ?
O7 H7 0.8400 . ?
O7 C19 1.348(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.420(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C6 C7 1.476(3) . ?
C7 C8 1.416(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(3) . ?
C9 C10 1.483(3) . ?
C10 C11 1.431(3) . ?
C10 C15 1.398(3) . ?
C11 C12 1.428(3) . ?
C12 C13 1.392(3) . ?
C12 C16 1.503(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C24 1.493(3) . ?
C19 C20 1.392(4) . ?
C19 C24 1.412(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.396(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(4) . ?
O8 C25 1.326(2) . ?
O9 C31 1.286(2) . ?
O10 C33 1.286(2) . ?
O11 C35 1.316(2) . ?
O12 C40 1.263(2) . ?
O13 C42 1.295(3) . ?
O14 H14A 0.8400 . ?
O14 C43 1.350(3) . ?
C25 C26 1.407(3) . ?
C25 C30 1.426(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.374(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.409(3) . ?
C30 C31 1.472(3) . ?
C31 C32 1.411(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.401(3) . ?
C33 C34 1.485(3) . ?
C34 C35 1.426(3) . ?
C34 C39 1.404(3) . ?
C35 C36 1.433(3) . ?
C36 C37 1.390(3) . ?
C36 C40 1.502(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.415(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(3) . ?
C42 C48 1.491(3) . ?
C43 C44 1.393(3) . ?
C43 C48 1.411(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.363(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.374(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(3) . ?
N4 C64 1.341(3) . ?
N4 C68 1.342(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.386(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(4) . ?
C68 H68 0.9500 . ?
N5 C69 1.334(3) . ?
N5 C73 1.328(3) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.395(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.371(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.369(4) . ?
C73 H73 0.9500 . ?
N6 C74 1.345(3) . ?
N6 C78 1.323(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(4) . ?
C75 H75 0.9500 . ?
C75 C76 1.365(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.372(4) . ?
C78 H78 0.9500 . ?
N2 C54 1.340(3) . ?
N2 C58 1.339(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.366(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.381(4) . ?
C58 H58 0.9500 . ?
N3 C59 1.325(4) . ?
N3 C63 1.350(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.375(5) . ?
C63 H63 0.9500 . ?
N1 C49 1.306(4) . ?
N1 C53 1.353(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.433(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(7) . ?
C51 H51 0.9500 . ?
C51 C52 1.308(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(5) . ?
C53 H53 0.9500 . ?
N1S C2S 1.379(11) . ?
N1S C6S 1.341(8) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.329(11) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.333(9) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.338(10) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.365(9) . ?
C6S H6S 0.9500 . ?
N1S' C2S' 1.350(15) . ?
N1S' C6S' 1.314(14) . ?
C2S' H2S' 0.9500 . ?
C2S' C3S' 1.305(15) . ?
C3S' H3S' 0.9500 . ?
C3S' C4S' 1.390(16) . ?
C4S' H4S' 0.9500 . ?
C4S' C5S' 1.344(16) . ?
C5S' H5S' 0.9500 . ?
C5S' C6S' 1.318(15) . ?
C6S' H6S' 0.9500 . ?
N7S C8S 1.415(12) . ?
N7S C12S 1.396(12) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.371(12) . ?
C9S H9S 0.9500 . ?
C9S C10S 1.324(13) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.365(13) . ?
C11S H11S 0.9500 . ?
C11S C12S 1.386(12) . ?
C12S H12S 0.9500 . ?
N13S C14S 1.400(12) . ?
N13S C18S 1.431(12) . ?
C14S H14S 0.9500 . ?
C14S C15S 1.375(13) . ?
C15S H15S 0.9500 . ?
C15S C16S 1.356(13) . ?
C16S H16S 0.9500 . ?
C16S C17S 1.321(12) . ?
C17S H17S 0.9500 . ?
C17S C18S 1.378(13) . ?
C18S H18S 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O6 0.84 1.81 2.555(2) 146.7 .
O7 H7 O1W 0.84 1.67 2.352(7) 136.1 .
O14 H14A O13 0.84 1.76 2.503(2) 147.0 .
O14 H14A O1W 0.84 1.87 2.513(7) 132.7 .
