#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304870.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_4304870
loop_
_publ_author_name
'Zhaorui Pan'
'You Song'
'Yan Jiao'
'Zhijie Fang'
'Yizhi Li'
'Hegen Zheng'
_publ_section_title
;
Syntheses, Structures, Photoluminescence, and Magnetic Properties of
Phenanthrene-Based Carboxylic Acid Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5162
_journal_page_last               5168
_journal_paper_doi               10.1021/ic702473y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C76 H76 Mn2 O28'
_chemical_formula_sum            'C76 H76 Mn2 O28'
_chemical_formula_weight         1547.25
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.740(3)
_cell_angle_beta                 91.435(4)
_cell_angle_gamma                105.584(3)
_cell_formula_units_Z            1
_cell_length_a                   7.4383(12)
_cell_length_b                   13.330(2)
_cell_length_c                   19.116(3)
_cell_measurement_reflns_used    913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.86
_cell_volume                     1756.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0963
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8817
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0052P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                4191
_reflns_number_total             6071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702473y-file004.cif
_cod_data_source_block           60628am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P -1 '
_cod_database_code               4304870
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
C1 C 0.0160(5) 0.5275(3) 0.33907(19) 0.0348(9) Uani 1 1 d . . .
C2 C -0.0278(5) 0.5742(3) 0.27874(18) 0.0314(8) Uani 1 1 d . . .
C3 C -0.0755(5) 0.5084(3) 0.20565(18) 0.0322(8) Uani 1 1 d . . .
C4 C -0.0867(5) 0.3969(3) 0.18656(18) 0.0353(9) Uani 1 1 d . . .
H4A H -0.0546 0.3668 0.2222 0.042 Uiso 1 1 calc R . .
C5 C -0.1432(5) 0.3322(3) 0.11762(19) 0.0406(9) Uani 1 1 d . . .
C6 C -0.1909(5) 0.3785(3) 0.06334(19) 0.0424(10) Uani 1 1 d . . .
C7 C -0.1767(5) 0.4861(3) 0.07996(18) 0.0403(10) Uani 1 1 d . . .
H7A H -0.2073 0.5151 0.0435 0.048 Uiso 1 1 calc R . .
C8 C -0.1169(5) 0.5548(3) 0.15075(17) 0.0326(8) Uani 1 1 d . . .
C9 C -0.1016(5) 0.6689(3) 0.16882(18) 0.0341(9) Uani 1 1 d . . .
C10 C -0.0499(5) 0.7315(3) 0.24112(18) 0.0345(9) Uani 1 1 d . . .
C11 C -0.0195(5) 0.6798(3) 0.29540(18) 0.0371(9) Uani 1 1 d . . .
H11A H 0.0068 0.7204 0.3438 0.044 Uiso 1 1 calc R . .
C12 C -0.0343(5) 0.8432(3) 0.25983(18) 0.0383(9) Uani 1 1 d . . .
H12A H 0.0018 0.8840 0.3078 0.046 Uiso 1 1 calc R . .
C13 C -0.0711(5) 0.8923(3) 0.20890(19) 0.0391(9) Uani 1 1 d . . .
C14 C -0.1262(5) 0.8290(3) 0.13576(19) 0.0420(10) Uani 1 1 d . . .
C15 C -0.1370(5) 0.7218(3) 0.11691(18) 0.0393(9) Uani 1 1 d . . .
H15A H -0.1685 0.6823 0.0685 0.047 Uiso 1 1 calc R . .
C16 C -0.2005(6) 0.8290(3) 0.01389(19) 0.0650(14) Uani 1 1 d . . .
H16A H -0.2208 0.8769 -0.0135 0.098 Uiso 1 1 calc R . .
H16B H -0.3117 0.7695 0.0077 0.098 Uiso 1 1 calc R . .
H16C H -0.0976 0.8020 -0.0031 0.098 Uiso 1 1 calc R . .
C17 C -0.3106(6) 0.3454(3) -0.05947(19) 0.0635(13) Uani 1 1 d . . .
H17A H -0.3473 0.2877 -0.1035 0.095 Uiso 1 1 calc R . .
H17B H -0.2107 0.4030 -0.0673 0.095 Uiso 1 1 calc R . .
H17C H -0.4159 0.3720 -0.0454 0.095 Uiso 1 1 calc R . .
C18 C -0.1092(5) 0.1737(3) 0.1463(2) 0.0537(11) Uani 1 1 d . . .
H18A H -0.1278 0.0984 0.1230 0.081 Uiso 1 1 calc R . .
H18B H -0.1860 0.1812 0.1858 0.081 Uiso 1 1 calc R . .
H18C H 0.0203 0.2070 0.1646 0.081 Uiso 1 1 calc R . .
C19 C 0.4310(5) 0.6698(2) 0.56158(18) 0.0318(8) Uani 1 1 d . . .
C20 C 0.4177(4) 0.7779(2) 0.60362(17) 0.0285(8) Uani 1 1 d . . .
C21 C 0.3639(4) 0.8399(2) 0.56552(17) 0.0312(8) Uani 1 1 d . . .
H21A H 0.3137 0.8084 0.5174 0.037 Uiso 1 1 calc R . .
C22 C 0.3820(5) 0.9511(2) 0.59688(18) 0.0307(8) Uani 1 1 d . . .
C23 C 0.4597(5) 0.9992(2) 0.66920(17) 0.0303(8) Uani 1 1 d . . .
C24 C 0.4987(5) 0.9317(2) 0.71287(18) 0.0320(8) Uani 1 1 d . . .
C25 C 0.4796(4) 0.8215(2) 0.68012(17) 0.0285(8) Uani 1 1 d . . .
C26 C 0.5164(5) 0.7573(2) 0.72458(18) 0.0335(9) Uani 1 1 d . . .
H26A H 0.5024 0.6842 0.7038 0.040 Uiso 1 1 calc R . .
C27 C 0.5716(5) 0.8004(3) 0.79672(19) 0.0355(9) Uani 1 1 d . . .
C28 C 0.5905(5) 0.9105(2) 0.82941(18) 0.0365(9) Uani 1 1 d . . .
C29 C 0.5551(5) 0.9733(2) 0.78779(18) 0.0359(9) Uani 1 1 d . . .
H29A H 0.5687 1.0461 0.8096 0.043 Uiso 1 1 calc R . .
C30 C 0.4916(5) 1.1117(2) 0.69784(18) 0.0357(9) Uani 1 1 d . . .
H30A H 0.5467 1.1450 0.7452 0.043 Uiso 1 1 calc R . .
C31 C 0.4426(5) 1.1724(2) 0.65686(18) 0.0346(9) Uani 1 1 d . . .
C32 C 0.3546(5) 1.1226(2) 0.58557(18) 0.0342(9) Uani 1 1 d . . .
C33 C 0.3294(5) 1.0153(2) 0.55579(18) 0.0333(9) Uani 1 1 d . . .
H33A H 0.2770 0.9835 0.5079 0.040 Uiso 1 1 calc R . .
C34 C 0.1832(5) 1.1455(3) 0.4863(2) 0.0565(12) Uani 1 1 d . . .
H34A H 0.1583 1.2020 0.4684 0.085 Uiso 1 1 calc R . .
H34B H 0.0675 1.0998 0.4953 0.085 Uiso 1 1 calc R . .
H34C H 0.2421 1.1034 0.4507 0.085 Uiso 1 1 calc R . .
C35 C 0.5410(5) 1.3358(2) 0.75336(18) 0.0506(11) Uani 1 1 d . . .
H35A H 0.5510 1.4113 0.7620 0.076 Uiso 1 1 calc R . .
H35B H 0.6629 1.3270 0.7620 0.076 Uiso 1 1 calc R . .
H35C H 0.4587 1.3062 0.7856 0.076 Uiso 1 1 calc R . .
C36 C 0.6586(6) 1.0553(3) 0.93776(19) 0.0619(13) Uani 1 1 d . . .
H36A H 0.6974 1.0701 0.9885 0.093 Uiso 1 1 calc R . .
H36B H 0.5393 1.0688 0.9322 0.093 Uiso 1 1 calc R . .
H36C H 0.7499 1.1014 0.9164 0.093 Uiso 1 1 calc R . .
C37 C 0.5934(5) 0.6321(2) 0.81341(19) 0.0481(11) Uani 1 1 d . . .
H37A H 0.6245 0.6023 0.8512 0.072 Uiso 1 1 calc R . .
H37B H 0.6778 0.6241 0.7766 0.072 Uiso 1 1 calc R . .
H37C H 0.4670 0.5945 0.7924 0.072 Uiso 1 1 calc R . .
C38 C 0.0054(5) 1.0668(3) 0.2919(2) 0.0533(11) Uani 1 1 d . . .
H38A H 0.0050 1.1394 0.2936 0.080 Uiso 1 1 calc R . .
H38B H 0.1310 1.0657 0.3035 0.080 Uiso 1 1 calc R . .
H38C H -0.0737 1.0417 0.3265 0.080 Uiso 1 1 calc R . .
Mn1 Mn 0.31295(8) 0.48322(4) 0.42491(3) 0.03019(15) Uani 1 1 d . . .
O1 O 0.0706(3) 0.38403(17) 0.46230(13) 0.0504(7) Uani 1 1 d . . .
H1A H 0.0718 0.4092 0.5079 0.076 Uiso 1 1 d R . .
H1B H -0.0182 0.4130 0.4634 0.076 Uiso 1 1 d R . .
O2 O 0.5674(3) 0.63961(16) 0.57944(13) 0.0449(7) Uani 1 1 d . . .
O3 O 0.5677(3) 0.56036(17) 0.38488(14) 0.0543(7) Uani 1 1 d . . .
H3B H 0.6016 0.6133 0.4228 0.065 Uiso 1 1 d R . .
H3A H 0.6525 0.5316 0.3928 0.081 Uiso 1 1 d R . .
O4 O 0.1582(3) 0.49437(18) 0.33673(12) 0.0445(7) Uani 1 1 d . . .
O5 O -0.0877(4) 0.5261(2) 0.38822(15) 0.0675(9) Uani 1 1 d . . .
O6 O -0.1599(4) 0.22533(18) 0.09486(13) 0.0534(8) Uani 1 1 d . . .
O7 O -0.2488(4) 0.30660(18) -0.00373(13) 0.0606(8) Uani 1 1 d . . .
O8 O -0.1581(4) 0.88612(19) 0.08880(13) 0.0605(8) Uani 1 1 d . . .
O9 O 0.3042(4) 1.19182(17) 0.55187(13) 0.0481(7) Uani 1 1 d . . .
O10 O 0.4675(4) 1.28062(16) 0.68007(13) 0.0497(7) Uani 1 1 d . . .
O11 O 0.6426(4) 0.94472(17) 0.90225(12) 0.0521(8) Uani 1 1 d . . .
O12 O 0.6095(3) 0.74394(17) 0.84316(12) 0.0459(7) Uani 1 1 d . . .
O13 O 0.3111(3) 0.61709(17) 0.50817(12) 0.0433(7) Uani 1 1 d . . .
O14 O -0.0630(4) 0.99822(18) 0.22094(13) 0.0506(7) Uani 1 1 d . . .
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'
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
O5 C1 O4 123.9(3) . . ?
O5 C1 C2 118.5(3) . . ?
O4 C1 C2 117.7(3) . . ?
C11 C2 C3 120.6(3) . . ?
C11 C2 C1 118.5(3) . . ?
C3 C2 C1 120.9(3) . . ?
C8 C3 C4 118.8(3) . . ?
C8 C3 C2 119.3(3) . . ?
C4 C3 C2 121.9(3) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
O6 C5 C4 126.1(3) . . ?
O6 C5 C6 115.2(3) . . ?
C4 C5 C6 118.8(3) . . ?
C7 C6 O7 125.5(3) . . ?
C7 C6 C5 120.2(3) . . ?
O7 C6 C5 114.3(3) . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 H7A 119.0 . . ?
C8 C7 H7A 119.0 . . ?
C7 C8 C3 118.0(3) . . ?
C7 C8 C9 122.4(3) . . ?
C3 C8 C9 119.6(3) . . ?
C10 C9 C15 117.5(3) . . ?
C10 C9 C8 119.3(3) . . ?
C15 C9 C8 123.1(3) . . ?
C9 C10 C12 120.2(3) . . ?
C9 C10 C11 119.0(3) . . ?
C12 C10 C11 120.8(3) . . ?
C2 C11 C10 122.0(3) . . ?
C2 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C13 C12 C10 121.2(3) . . ?
C13 C12 H12A 119.4 . . ?
C10 C12 H12A 119.4 . . ?
O14 C13 C12 126.2(3) . . ?
O14 C13 C14 115.0(3) . . ?
C12 C13 C14 118.9(3) . . ?
C15 C14 O8 125.4(3) . . ?
C15 C14 C13 120.3(3) . . ?
O8 C14 C13 114.2(3) . . ?
C14 C15 C9 121.9(3) . . ?
C14 C15 H15A 119.1 . . ?
C9 C15 H15A 119.1 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 H17A 109.5 . . ?
O7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 O13 124.0(3) . . ?
O2 C19 C20 117.7(3) . . ?
O13 C19 C20 118.1(3) . . ?
C21 C20 C25 120.3(3) . . ?
C21 C20 C19 117.2(3) . . ?
C25 C20 C19 122.1(3) . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C23 C22 C33 119.5(3) . . ?
C23 C22 C21 119.2(3) . . ?
C33 C22 C21 121.3(3) . . ?
C22 C23 C30 118.6(3) . . ?
C22 C23 C24 119.3(3) . . ?
C30 C23 C24 122.1(3) . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 C23 121.6(3) . . ?
C25 C24 C23 119.8(3) . . ?
C24 C25 C26 118.4(3) . . ?
C24 C25 C20 118.8(3) . . ?
C26 C25 C20 122.8(3) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C26 C27 O12 124.9(3) . . ?
C26 C27 C28 120.2(3) . . ?
O12 C27 C28 114.9(3) . . ?
C29 C28 O11 125.3(3) . . ?
C29 C28 C27 119.3(3) . . ?
O11 C28 C27 115.3(3) . . ?
C28 C29 C24 122.1(3) . . ?
C28 C29 H29A 119.0 . . ?
C24 C29 H29A 119.0 . . ?
C31 C30 C23 120.9(3) . . ?
C31 C30 H30A 119.6 . . ?
C23 C30 H30A 119.6 . . ?
O10 C31 C30 124.8(3) . . ?
O10 C31 C32 115.0(3) . . ?
C30 C31 C32 120.2(3) . . ?
C33 C32 O9 125.8(3) . . ?
C33 C32 C31 120.0(3) . . ?
O9 C32 C31 114.2(3) . . ?
C32 C33 C22 120.7(3) . . ?
C32 C33 H33A 119.7 . . ?
C22 C33 H33A 119.7 . . ?
O9 C34 H34A 109.5 . . ?
O9 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O9 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O10 C35 H35A 109.5 . . ?
O10 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O10 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O11 C36 H36A 109.5 . . ?
O11 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O11 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O12 C37 H37A 109.5 . . ?
O12 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O12 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O14 C38 H38A 109.5 . . ?
O14 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O14 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O2 Mn1 O13 131.92(9) 2_666 . ?
O2 Mn1 O4 123.27(10) 2_666 . ?
O13 Mn1 O4 104.81(9) . . ?
O2 Mn1 O3 85.10(9) 2_666 . ?
O13 Mn1 O3 95.88(10) . . ?
O4 Mn1 O3 89.59(9) . . ?
O2 Mn1 O1 86.49(9) 2_666 . ?
O13 Mn1 O1 90.70(9) . . ?
O4 Mn1 O1 93.95(9) . . ?
O3 Mn1 O1 171.49(8) . . ?
Mn1 O1 H1A 108.9 . . ?
Mn1 O1 H1B 108.8 . . ?
H1A O1 H1B 79.8 . . ?
C19 O2 Mn1 148.9(2) . 2_666 ?
Mn1 O3 H3B 94.3 . . ?
Mn1 O3 H3A 109.0 . . ?
H3B O3 H3A 95.1 . . ?
C1 O4 Mn1 126.2(2) . . ?
C5 O6 C18 118.3(3) . . ?
C6 O7 C17 117.5(3) . . ?
C14 O8 C16 117.0(3) . . ?
C32 O9 C34 117.6(3) . . ?
C31 O10 C35 118.7(2) . . ?
C28 O11 C36 117.0(2) . . ?
C27 O12 C37 117.7(3) . . ?
C19 O13 Mn1 129.5(2) . . ?
C13 O14 C38 117.2(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
C1 O5 1.231(4) . ?
C1 O4 1.248(4) . ?
C1 C2 1.509(4) . ?
C2 C11 1.346(4) . ?
C2 C3 1.425(4) . ?
C3 C8 1.413(4) . ?
C3 C4 1.416(4) . ?
C4 C5 1.362(4) . ?
C4 H4A 0.9300 . ?
C5 O6 1.350(4) . ?
C5 C6 1.417(4) . ?
C6 C7 1.361(4) . ?
C6 O7 1.369(4) . ?
C7 C8 1.410(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.444(4) . ?
C9 C10 1.403(4) . ?
C9 C15 1.413(4) . ?
C10 C12 1.411(4) . ?
C10 C11 1.428(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.363(4) . ?
C12 H12A 0.9300 . ?
C13 O14 1.356(4) . ?
C13 C14 1.421(4) . ?
C14 C15 1.360(4) . ?
C14 O8 1.370(3) . ?
C15 H15A 0.9300 . ?
C16 O8 1.423(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O7 1.413(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O6 1.431(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 O2 1.257(4) . ?
C19 O13 1.259(4) . ?
C19 C20 1.491(4) . ?
C20 C21 1.357(4) . ?
C20 C25 1.442(4) . ?
C21 C22 1.419(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.402(4) . ?
C22 C33 1.417(4) . ?
C23 C30 1.411(4) . ?
C23 C24 1.449(4) . ?
C24 C29 1.406(4) . ?
C24 C25 1.409(4) . ?
C25 C26 1.419(4) . ?
C26 C27 1.357(4) . ?
C26 H26A 0.9300 . ?
C27 O12 1.369(3) . ?
C27 C28 1.409(4) . ?
C28 C29 1.360(4) . ?
C28 O11 1.361(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(4) . ?
C30 H30A 0.9300 . ?
C31 O10 1.356(3) . ?
C31 C32 1.410(4) . ?
C32 C33 1.357(4) . ?
C32 O9 1.372(3) . ?
C33 H33A 0.9300 . ?
C34 O9 1.419(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O10 1.422(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O11 1.428(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O12 1.425(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O14 1.421(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
Mn1 O2 2.048(2) 2_666 ?
Mn1 O13 2.070(2) . ?
Mn1 O4 2.076(2) . ?
Mn1 O3 2.158(3) . ?
Mn1 O1 2.185(2) . ?
O1 H1A 0.8501 . ?
O1 H1B 0.8481 . ?
O2 Mn1 2.048(2) 2_666 ?
O3 H3B 0.8500 . ?
O3 H3A 0.8501 . ?
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
O3 H3A O5 0.85 1.96 2.724(3) 149.6 1_655
O3 H3B O9 0.85 2.42 3.082(3) 135.7 2_676
O1 H1B O5 0.85 2.47 3.076(3) 129.3 .
O1 H1B O13 0.85 2.21 2.905(3) 138.6 2_566
O1 H1A O5 0.85 1.94 2.788(4) 176.5 2_566
