#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:49:48 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191595 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/12/7041295.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_7041295
loop_
_publ_author_name
'Zhou, Xinhui'
'Chen, Qianqian'
'Liu, Baolin'
'Li, Liang'
'Yang, Tao'
'Huang, Wei'
_publ_section_title
;
 Syntheses, structures and magnetic properties of nine coordination
 polymers based on terphenyl-tetracarboxylic acid ligands.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              430
_journal_page_last               444
_journal_paper_doi               10.1039/c6dt04270h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C45 H27 Mn N2 O12'
_chemical_formula_weight         842.63
_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
_audit_update_record
;
2016-01-04 deposited with the CCDC.
2016-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.7490(10)
_cell_angle_beta                 88.4340(10)
_cell_angle_gamma                65.8620(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3531(6)
_cell_length_b                   12.6481(7)
_cell_length_c                   15.1208(8)
_cell_measurement_reflns_used    1990
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      2.0
_cell_volume                     1806.10(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14635
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0343
_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)+(0.0312P)²+1.4774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                7827
_reflns_number_total             8678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04270h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041290--7041299.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7041295
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
Mn1 Mn 0.61195(2) 0.065783(16) 0.078883(13) 0.00907(6) Uani 1 1 d .
C1 C 0.88166(15) -0.05990(12) 0.20849(11) 0.0161(3) Uani 1 1 d .
H1 H 0.9207 -0.1106 0.1601 0.019 Uiso 1 1 calc R
C2 C 0.96585(17) -0.07304(13) 0.28294(12) 0.0214(3) Uani 1 1 d .
H2 H 1.0599 -0.1310 0.2843 0.026 Uiso 1 1 calc R
C3 C 0.91022(18) -0.00108(14) 0.35332(12) 0.0239(3) Uani 1 1 d .
H3 H 0.9654 -0.0091 0.4042 0.029 Uiso 1 1 calc R
C4 C 0.77050(18) 0.08515(14) 0.34998(10) 0.0199(3) Uani 1 1 d .
C5 C 0.7041(2) 0.16457(16) 0.42081(11) 0.0278(4) Uani 1 1 d .
H5 H 0.7560 0.1614 0.4724 0.033 Uiso 1 1 calc R
C6 C 0.5683(2) 0.24393(15) 0.41492(11) 0.0271(4) Uani 1 1 d .
H6 H 0.5268 0.2959 0.4623 0.033 Uiso 1 1 calc R
C7 C 0.48621(17) 0.25063(13) 0.33822(10) 0.0185(3) Uani 1 1 d .
C8 C 0.34125(18) 0.32432(13) 0.33191(11) 0.0216(3) Uani 1 1 d .
H8 H 0.2939 0.3757 0.3786 0.026 Uiso 1 1 calc R
C9 C 0.26914(17) 0.32144(13) 0.25822(11) 0.0206(3) Uani 1 1 d .
H9 H 0.1708 0.3689 0.2540 0.025 Uiso 1 1 calc R
C10 C 0.34277(15) 0.24717(12) 0.18879(10) 0.0161(3) Uani 1 1 d .
H10 H 0.2927 0.2474 0.1370 0.019 Uiso 1 1 calc R
C11 C 0.54996(15) 0.17614(12) 0.26661(9) 0.0129(3) Uani 1 1 d .
C12 C 0.69483(15) 0.09203(12) 0.27253(9) 0.0134(3) Uani 1 1 d .
C13 C 0.86994(14) -0.07663(11) -0.05675(9) 0.0108(2) Uani 1 1 d .
C14 C 0.96224(14) -0.19633(11) -0.08960(9) 0.0102(2) Uani 1 1 d .
C15 C 1.06164(14) -0.21153(11) -0.15762(9) 0.0117(3) Uani 1 1 d .
H15 H 1.0719 -0.1459 -0.1828 0.014 Uiso 1 1 calc R
C16 C 1.14589(14) -0.32129(11) -0.18909(9) 0.0117(3) Uani 1 1 d .
H16 H 1.2139 -0.3301 -0.2350 0.014 Uiso 1 1 calc R
C17 C 1.13105(14) -0.41903(11) -0.15351(9) 0.0101(2) Uani 1 1 d .
C18 C 1.03108(15) -0.40362(11) -0.08596(9) 0.0127(3) Uani 1 1 d .
H18 H 1.0194 -0.4691 -0.0616 0.015 Uiso 1 1 calc R
C19 C 0.94780(14) -0.29368(12) -0.05337(9) 0.0123(3) Uani 1 1 d .
H19 H 0.8813 -0.2850 -0.0065 0.015 Uiso 1 1 calc R
C20 C 0.82646(15) -0.52267(11) 0.34827(9) 0.0127(3) Uani 1 1 d .
C21 C 0.75268(14) -0.43774(11) 0.27657(9) 0.0107(2) Uani 1 1 d .
C22 C 0.77816(14) -0.46216(11) 0.18597(9) 0.0098(2) Uani 1 1 d .
C23 C 0.71060(14) -0.37160(11) 0.12559(9) 0.0100(2) Uani 1 1 d .
H23 H 0.7251 -0.3869 0.0640 0.012 Uiso 1 1 calc R
C24 C 0.62249(14) -0.25940(11) 0.15292(9) 0.0097(2) Uani 1 1 d .
C25 C 0.56275(13) -0.16257(11) 0.08447(9) 0.0093(2) Uani 1 1 d .
C26 C 0.65993(14) -0.32770(11) 0.30398(9) 0.0111(2) Uani 1 1 d .
H26 H 0.6409 -0.3137 0.3654 0.013 Uiso 1 1 calc R
C27 C 0.59445(13) -0.23776(11) 0.24392(9) 0.0099(2) Uani 1 1 d .
C28 C 0.49083(14) -0.12707(11) 0.28214(9) 0.0103(2) Uani 1 1 d .
C29 C 0.34888(15) -0.08226(12) 0.25798(9) 0.0125(3) Uani 1 1 d .
H29 H 0.3205 -0.1163 0.2111 0.015 Uiso 1 1 calc R
C30 C 0.24927(15) 0.01191(12) 0.30244(10) 0.0137(3) Uani 1 1 d .
H30 H 0.1528 0.0423 0.2861 0.016 Uiso 1 1 calc R
C31 C 0.53275(14) -0.07482(11) 0.34943(9) 0.0122(3) Uani 1 1 d .
H31 H 0.6294 -0.1044 0.3654 0.015 Uiso 1 1 calc R
C32 C 0.43337(15) 0.02033(12) 0.39311(9) 0.0123(3) Uani 1 1 d .
H32 H 0.4624 0.0570 0.4379 0.015 Uiso 1 1 calc R
C33 C 0.29125(14) 0.06192(11) 0.37123(9) 0.0119(3) Uani 1 1 d .
C34 C 0.18711(15) 0.15487(11) 0.42582(9) 0.0130(3) Uani 1 1 d .
C35 C 0.68843(14) 0.25493(11) -0.00622(9) 0.0105(2) Uani 1 1 d .
C36 C 0.59767(14) 0.38358(11) -0.00471(9) 0.0099(2) Uani 1 1 d .
C37 C 0.51059(14) 0.42542(11) 0.06993(9) 0.0108(2) Uani 1 1 d .
H37 H 0.5185 0.3740 0.1183 0.013 Uiso 1 1 calc R
C38 C 0.41209(14) 0.54058(11) 0.07588(9) 0.0098(2) Uani 1 1 d .
C39 C 0.32153(14) 0.57401(11) 0.15791(9) 0.0098(2) Uani 1 1 d .
C40 C 0.38209(15) 0.57680(12) 0.23842(9) 0.0130(3) Uani 1 1 d .
H40 H 0.4806 0.5581 0.2408 0.016 Uiso 1 1 calc R
C41 C 0.29914(15) 0.60675(12) 0.31530(9) 0.0129(3) Uani 1 1 d .
H41 H 0.3401 0.6109 0.3699 0.016 Uiso 1 1 calc R
C42 C 0.17762(14) 0.59684(12) 0.15518(9) 0.0122(3) Uani 1 1 d .
H42 H 0.1366 0.5933 0.1005 0.015 Uiso 1 1 calc R
C43 C 0.09425(14) 0.62459(12) 0.23195(9) 0.0129(3) Uani 1 1 d .
H43 H -0.0032 0.6392 0.2301 0.016 Uiso 1 1 calc R
C44 C 0.15510(14) 0.63076(11) 0.31187(9) 0.0116(3) Uani 1 1 d .
C45 C 0.06683(15) 0.66884(11) 0.39369(9) 0.0119(3) Uani 1 1 d .
N1 N 0.75041(12) 0.02002(10) 0.20290(8) 0.0122(2) Uani 1 1 d .
N2 N 0.47937(12) 0.17666(10) 0.19238(8) 0.0122(2) Uani 1 1 d .
O1 O 0.78176(11) -0.06585(9) 0.00420(7) 0.0153(2) Uani 1 1 d .
O2 O 0.89019(11) 0.00556(8) -0.09611(7) 0.0154(2) Uani 1 1 d .
O3 O 0.95204(11) -0.58061(9) 0.35052(7) 0.0186(2) Uani 1 1 d .
O4 O 0.73500(12) -0.52344(10) 0.41273(8) 0.0243(3) Uani 1 1 d .
H4 H 0.7792 -0.5696 0.4531 0.036 Uiso 1 1 calc R
O5 O 0.54433(10) -0.18948(8) 0.00794(7) 0.01275(19) Uani 1 1 d .
O6 O 0.53520(11) -0.06152(8) 0.11008(7) 0.0130(2) Uani 1 1 d .
O7 O 0.05422(11) 0.17184(9) 0.41323(8) 0.0197(2) Uani 1 1 d .
H7 H 0.0004 0.2261 0.4454 0.029 Uiso 1 1 calc R
O8 O 0.22192(11) 0.20823(9) 0.48060(7) 0.0162(2) Uani 1 1 d .
O9 O 0.74627(11) 0.21227(8) -0.08058(7) 0.0157(2) Uani 1 1 d .
H9A H 0.8163 0.1007 -0.0802 0.023 Uiso 1 1 d R
O10 O 0.69947(10) 0.19677(8) 0.06275(7) 0.01156(19) Uani 1 1 d .
O11 O 0.11613(11) 0.68356(9) 0.46376(7) 0.0161(2) Uani 1 1 d .
O12 O -0.06643(11) 0.68894(10) 0.38512(7) 0.0191(2) Uani 1 1 d .
H12 H -0.1111 0.7168 0.4323 0.029 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
O6 Mn1 O1 87.44(4) . .
O6 Mn1 O5 105.49(4) . 2_655
O1 Mn1 O5 111.64(4) . 2_655
O6 Mn1 O10 173.23(4) . .
O1 Mn1 O10 94.66(4) . .
O5 Mn1 O10 79.74(4) 2_655 .
O6 Mn1 N2 90.13(4) . .
O1 Mn1 N2 162.22(4) . .
O5 Mn1 N2 85.98(4) 2_655 .
O10 Mn1 N2 85.91(4) . .
O6 Mn1 N1 92.03(4) . .
O1 Mn1 N1 90.39(4) . .
O5 Mn1 N1 152.03(4) 2_655 .
O10 Mn1 N1 81.53(4) . .
N2 Mn1 N1 72.09(4) . .
N1 C1 C2 122.93(15) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.02(15) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.77(15) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C12 C4 C3 117.09(15) . .
C12 C4 C5 119.53(15) . .
C3 C4 C5 123.38(15) . .
C6 C5 C4 120.89(16) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 121.07(15) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C8 C7 C11 117.29(15) . .
C8 C7 C6 123.37(14) . .
C11 C7 C6 119.26(15) . .
C9 C8 C7 119.70(14) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 118.99(14) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 122.93(15) . .
N2 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
N2 C11 C7 122.76(13) . .
N2 C11 C12 117.49(12) . .
C7 C11 C12 119.71(14) . .
N1 C12 C4 122.92(14) . .
N1 C12 C11 117.58(13) . .
C4 C12 C11 119.47(14) . .
O1 C13 O2 126.01(12) . .
O1 C13 C14 119.01(12) . .
O2 C13 C14 114.97(12) . .
C15 C14 C19 118.91(12) . .
C15 C14 C13 120.54(12) . .
C19 C14 C13 120.55(12) . .
C16 C15 C14 120.96(12) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 120.36(12) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 118.60(12) . .
C18 C17 C22 120.36(12) . 2_745
C16 C17 C22 121.04(12) . 2_745
C17 C18 C19 121.15(12) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 120.01(12) . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
O3 C20 O4 123.56(13) . .
O3 C20 C21 125.21(13) . .
O4 C20 C21 111.19(12) . .
C26 C21 C22 120.22(12) . .
C26 C21 C20 116.18(12) . .
C22 C21 C20 123.52(12) . .
C23 C22 C21 117.68(12) . .
C23 C22 C17 120.25(12) . 2_745
C21 C22 C17 122.02(12) . 2_745
C24 C23 C22 122.28(12) . .
C24 C23 H23 118.9 . .
C22 C23 H23 118.9 . .
C23 C24 C27 119.08(12) . .
C23 C24 C25 119.72(12) . .
C27 C24 C25 121.17(11) . .
O5 C25 O6 125.52(12) . .
O5 C25 C24 117.84(11) . .
O6 C25 C24 116.64(12) . .
C27 C26 C21 121.89(12) . .
C27 C26 H26 119.1 . .
C21 C26 H26 119.1 . .
C26 C27 C24 118.74(12) . .
C26 C27 C28 116.06(12) . .
C24 C27 C28 125.05(12) . .
C31 C28 C29 119.80(12) . .
C31 C28 C27 119.47(12) . .
C29 C28 C27 120.37(12) . .
C30 C29 C28 120.08(13) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C33 119.84(13) . .
C29 C30 H30 120.1 . .
C33 C30 H30 120.1 . .
C32 C31 C28 120.09(13) . .
C32 C31 H31 120.0 . .
C28 C31 H31 120.0 . .
C31 C32 C33 119.94(13) . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C30 120.17(12) . .
C32 C33 C34 118.14(13) . .
C30 C33 C34 121.60(13) . .
O8 C34 O7 123.17(12) . .
O8 C34 C33 122.71(13) . .
O7 C34 C33 114.06(12) . .
O10 C35 O9 124.13(12) . .
O10 C35 C36 119.05(12) . .
O9 C35 C36 116.78(12) . .
C37 C36 C38 119.25(12) . 2_665
C37 C36 C35 116.53(11) . .
C38 C36 C35 123.99(12) 2_665 .
C36 C37 C38 122.11(12) . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
C37 C38 C36 118.63(12) . 2_665
C37 C38 C39 117.12(12) . .
C36 C38 C39 124.24(11) 2_665 .
C40 C39 C42 119.68(12) . .
C40 C39 C38 119.83(12) . .
C42 C39 C38 120.41(12) . .
C41 C40 C39 120.34(13) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C44 119.59(13) . .
C40 C41 H41 120.2 . .
C44 C41 H41 120.2 . .
C43 C42 C39 120.44(13) . .
C43 C42 H42 119.8 . .
C39 C42 H42 119.8 . .
C42 C43 C44 119.39(13) . .
C42 C43 H43 120.3 . .
C44 C43 H43 120.3 . .
C43 C44 C41 120.50(12) . .
C43 C44 C45 120.71(12) . .
C41 C44 C45 118.72(13) . .
O11 C45 O12 123.06(12) . .
O11 C45 C44 121.93(13) . .
O12 C45 C44 114.97(13) . .
C1 N1 C12 118.28(13) . .
C1 N1 Mn1 126.25(10) . .
C12 N1 Mn1 115.03(9) . .
C10 N2 C11 118.25(13) . .
C10 N2 Mn1 125.35(10) . .
C11 N2 Mn1 116.19(9) . .
C13 O1 Mn1 141.33(9) . .
C13 O2 H9A 119.6 . .
C20 O4 H4 109.5 . .
C25 O5 Mn1 121.47(8) . 2_655
C25 O6 Mn1 135.45(9) . .
C34 O7 H7 109.5 . .
C35 O9 H9A 114.8 . .
C35 O10 Mn1 123.27(9) . .
C45 O12 H12 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O6 2.1070(10) .
Mn1 O1 2.1720(10) .
Mn1 O5 2.1783(10) 2_655
Mn1 O10 2.1962(10) .
Mn1 N2 2.2799(12) .
Mn1 N1 2.3081(13) .
C1 N1 1.3246(18) .
C1 C2 1.408(2) .
C1 H1 0.9500 .
C2 C3 1.368(3) .
C2 H2 0.9500 .
C3 C4 1.413(2) .
C3 H3 0.9500 .
C4 C12 1.408(2) .
C4 C5 1.439(2) .
C5 C6 1.357(3) .
C5 H5 0.9500 .
C6 C7 1.437(2) .
C6 H6 0.9500 .
C7 C8 1.411(2) .
C7 C11 1.412(2) .
C8 C9 1.367(3) .
C8 H8 0.9500 .
C9 C10 1.407(2) .
C9 H9 0.9500 .
C10 N2 1.3301(18) .
C10 H10 0.9500 .
C11 N2 1.3545(19) .
C11 C12 1.445(2) .
C12 N1 1.3599(19) .
C13 O1 1.2487(17) .
C13 O2 1.2741(17) .
C13 C14 1.5085(17) .
C14 C15 1.3938(18) .
C14 C19 1.3984(18) .
C15 C16 1.3894(18) .
C15 H15 0.9500 .
C16 C17 1.4011(18) .
C16 H16 0.9500 .
C17 C18 1.3923(19) .
C17 C22 1.4947(17) 2_745
C18 C19 1.3950(18) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 O3 1.2044(18) .
C20 O4 1.3430(17) .
C20 C21 1.4953(19) .
C21 C26 1.3933(18) .
C21 C22 1.4049(19) .
C22 C23 1.4032(18) .
C22 C17 1.4947(17) 2_745
C23 C24 1.4011(17) .
C23 H23 0.9500 .
C24 C27 1.4080(19) .
C24 C25 1.5211(18) .
C25 O5 1.2545(17) .
C25 O6 1.2579(16) .
C26 C27 1.3915(18) .
C26 H26 0.9500 .
C27 C28 1.4892(17) .
C28 C31 1.3960(19) .
C28 C29 1.3977(19) .
C29 C30 1.3880(19) .
C29 H29 0.9500 .
C30 C33 1.396(2) .
C30 H30 0.9500 .
C31 C32 1.3885(18) .
C31 H31 0.9500 .
C32 C33 1.392(2) .
C32 H32 0.9500 .
C33 C34 1.4775(18) .
C34 O8 1.2293(18) .
C34 O7 1.3214(18) .
C35 O10 1.2433(17) .
C35 O9 1.2804(17) .
C35 C36 1.5104(17) .
C36 C37 1.3954(18) .
C36 C38 1.4036(18) 2_665
C37 C38 1.3984(18) .
C37 H37 0.9500 .
C38 C36 1.4036(18) 2_665
C38 C39 1.4938(17) .
C39 C40 1.392(2) .
C39 C42 1.3985(18) .
C40 C41 1.3896(19) .
C40 H40 0.9500 .
C41 C44 1.3971(19) .
C41 H41 0.9500 .
C42 C43 1.3895(19) .
C42 H42 0.9500 .
C43 C44 1.396(2) .
C43 H43 0.9500 .
C44 C45 1.4839(18) .
C45 O11 1.2384(18) .
C45 O12 1.3063(17) .
O2 H9A 1.1577 .
O4 H4 0.8400 .
O5 Mn1 2.1783(10) 2_655
O7 H7 0.8400 .
O9 H9A 1.2965 .
O12 H12 0.8400 .
