#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:01:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/21/7122141.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_7122141
loop_
_publ_author_name
'Reynolds, Joseph E.'
'Walsh, Kelly M.'
'Li, Bin'
'Kunal, Pranaw'
'Chen, Banglin'
'Humphrey, Simon M.'
_publ_section_title
;
 Highly selective room temperature acetylene sorption by an unusual
 triacetylenic phosphine MOF.
;
_journal_issue                   71
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9937
_journal_page_last               9940
_journal_paper_doi               10.1039/c8cc05402a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C59 H34 F Mn3 N O19 P2'
_chemical_formula_weight         1306.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-06-03 deposited with the CCDC.
2018-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.338(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.796(3)
_cell_length_b                   31.098(4)
_cell_length_c                   15.1639(19)
_cell_measurement_reflns_used    9821
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.17
_cell_measurement_theta_min      4.596
_cell_volume                     8053(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29955
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.162
_diffrn_reflns_theta_min         3.519
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       prism
_exptl_crystal_F_000             2644
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.245
_refine_diff_density_max         1.475
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7047
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1695P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4754
_reflns_number_total             7047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05402a2.cif
_cod_data_source_block           sh16048
_cod_depositor_comments          'Adding full bibliography for 7122141.cif.'
_cod_original_cell_volume        8053.0(19)
_cod_database_code               7122141
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.0000 0.36698(3) 0.7500 0.0412(4) Uani 1 2 d S T P . .
Mn2 Mn 1.04668(4) 0.46687(2) 0.65792(4) 0.0306(3) Uani 1 1 d . . . . .
P1 P 0.40075(11) 0.25804(4) 0.54989(10) 0.0609(5) Uani 1 1 d . . . . .
F1 F 1.0000 0.43481(11) 0.7500 0.0339(9) Uani 1 2 d S T P . .
O1 O 0.8970(3) 0.36673(14) 0.7938(3) 0.0685(12) Uani 1 1 d . . . . .
O2 O 0.8448(2) 0.42924(13) 0.8109(2) 0.0534(10) Uani 1 1 d . . . . .
O3 O 0.4820(2) 0.07453(10) 1.04273(19) 0.0370(8) Uani 1 1 d . . . . .
O4 O 0.4319(3) 0.12781(13) 1.1097(3) 0.0652(12) Uani 1 1 d . . . . .
O5 O 0.0517(2) 0.48823(10) 0.37737(19) 0.0365(8) Uani 1 1 d . . . . .
O6 O 0.1073(2) 0.48783(11) 0.2619(2) 0.0450(9) Uani 1 1 d . . . . .
O7 O 1.0917(2) 0.50437(10) 0.55991(19) 0.0401(8) Uani 1 1 d . . . . .
C1 C 0.4820(4) 0.2909(2) 0.6023(4) 0.0648(18) Uani 1 1 d . . . . .
C2 C 0.5406(4) 0.3105(2) 0.6341(5) 0.071(2) Uani 1 1 d . . . . .
C3 C 0.6152(4) 0.33246(19) 0.6710(4) 0.091(2) Uani 0.624(7) 1 d D . P A 1
C4 C 0.6256(5) 0.3581(3) 0.7456(5) 0.042(2) Uani 0.624(7) 1 d D . P A 1
H4A H 0.5845 0.3620 0.7734 0.051 Uiso 0.624(7) 1 calc R U P A 1
C5 C 0.6978(4) 0.3790(3) 0.7815(4) 0.037(2) Uani 0.624(7) 1 d D . P A 1
H5A H 0.7039 0.3985 0.8313 0.044 Uiso 0.624(7) 1 calc R U P A 1
C6 C 0.7590(4) 0.37182(18) 0.7466(4) 0.083(2) Uani 0.624(7) 1 d D . P A 1
C7 C 0.7492(6) 0.3453(3) 0.6682(6) 0.052(3) Uani 0.624(7) 1 d D . P A 1
H7A H 0.7913 0.3410 0.6421 0.063 Uiso 0.624(7) 1 calc R U P A 1
C8 C 0.6778(5) 0.3257(3) 0.6300(6) 0.053(3) Uani 0.624(7) 1 d D . P A 1
H8A H 0.6702 0.3080 0.5772 0.064 Uiso 0.624(7) 1 calc R U P A 1
C3' C 0.6152(4) 0.33246(19) 0.6710(4) 0.091(2) Uani 0.624(7) 1 d D . P A 2
C4' C 0.6259(11) 0.3751(6) 0.6498(19) 2.0(11) Uiso 0.376(7) 1 d D . P A 2
H4'A H 0.5847 0.3902 0.6075 2.400 Uiso 0.376(7) 1 calc R U P A 2
C5' C 0.6962(11) 0.3958(6) 0.690(2) 0.182(15) Uiso 0.376(7) 1 d D . P A 2
H5'A H 0.7021 0.4256 0.6796 0.219 Uiso 0.376(7) 1 calc R U P A 2
C6' C 0.7590(4) 0.37182(18) 0.7466(4) 0.083(2) Uani 0.624(7) 1 d D . P A 2
C7' C 0.7457(9) 0.3314(5) 0.7747(14) 0.099(7) Uiso 0.376(7) 1 d D . P A 2
H7'A H 0.7855 0.3171 0.8205 0.119 Uiso 0.376(7) 1 calc R U P A 2
C8' C 0.6737(10) 0.3108(6) 0.7363(16) 0.132(10) Uiso 0.376(7) 1 d D . P A 2
H8'A H 0.6650 0.2825 0.7547 0.158 Uiso 0.376(7) 1 calc R U P A 2
C9 C 0.8391(4) 0.3923(2) 0.7867(4) 0.0534(15) Uani 1 1 d . . . . .
C10 C 0.3856(4) 0.23346(17) 0.6477(4) 0.065(2) Uani 1 1 d . . . . .
C11 C 0.3904(4) 0.21186(16) 0.7146(4) 0.0576(17) Uani 1 1 d . . . . .
C12 C 0.3988(3) 0.18568(15) 0.7957(3) 0.0476(14) Uani 1 1 d . . . . .
C13 C 0.4178(3) 0.14233(15) 0.7925(3) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.4207 0.1296 0.7366 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4324(3) 0.11825(15) 0.8718(3) 0.0399(12) Uani 1 1 d . . . . .
H14 H 0.4441 0.0885 0.8695 0.048 Uiso 1 1 calc R U . . .
C15 C 0.4304(3) 0.13580(15) 0.9531(3) 0.0403(13) Uani 1 1 d . . . . .
C16 C 0.4089(4) 0.17827(17) 0.9552(4) 0.0574(16) Uani 1 1 d . . . . .
H16 H 0.4051 0.1903 1.0115 0.069 Uiso 1 1 calc R U . . .
C17 C 0.3928(4) 0.20351(17) 0.8788(4) 0.0619(18) Uani 1 1 d . . . . .
H17 H 0.3778 0.2327 0.8815 0.074 Uiso 1 1 calc R U . . .
C18 C 0.4491(4) 0.11096(17) 1.0418(3) 0.0499(15) Uani 1 1 d . . . . .
C19 C 0.3269(4) 0.29794(17) 0.5211(3) 0.0555(16) Uani 1 1 d . . . . .
C20 C 0.2851(4) 0.32759(17) 0.4872(3) 0.0518(15) Uani 1 1 d . . . . .
C21 C 0.2391(3) 0.36405(15) 0.4499(3) 0.0433(14) Uani 1 1 d . . . . .
C22 C 0.1748(3) 0.37553(15) 0.4806(3) 0.0408(13) Uani 1 1 d . . . . .
H22 H 0.1609 0.3584 0.5255 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1309(3) 0.41197(14) 0.4456(3) 0.0363(12) Uani 1 1 d . . . . .
H23 H 0.0879 0.4200 0.4676 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1498(3) 0.43650(14) 0.3787(3) 0.0330(11) Uani 1 1 d . . . . .
C25 C 0.2145(3) 0.42510(16) 0.3483(3) 0.0408(12) Uani 1 1 d . . . . .
H25 H 0.2279 0.4422 0.3030 0.049 Uiso 1 1 calc R U . . .
C26 C 0.2597(3) 0.38905(17) 0.3837(3) 0.0470(13) Uani 1 1 d . . . . .
H26 H 0.3036 0.3816 0.3630 0.056 Uiso 1 1 calc R U . . .
C27 C 0.0995(3) 0.47370(14) 0.3355(3) 0.0342(11) Uani 1 1 d . . . . .
O50 O 0.9803(12) 0.2979(2) 0.7351(11) 0.086(6) Uani 0.5 1 d D . P . .
N50 N 0.8836(13) 0.2430(7) 0.7334(10) 0.31(3) Uani 0.5 1 d D . P . .
C50 C 0.9287(10) 0.2788(4) 0.7720(10) 0.098(6) Uani 0.5 1 d D . P . .
H50A H 0.9224 0.2902 0.8276 0.118 Uiso 0.5 1 calc R U P . .
C51 C 0.8366(12) 0.2234(11) 0.7761(14) 0.26(2) Uani 0.5 1 d D . P . .
H51A H 0.8116 0.1985 0.7397 0.390 Uiso 0.5 1 calc R U P . .
H51B H 0.7963 0.2436 0.7828 0.390 Uiso 0.5 1 calc R U P . .
H51C H 0.8676 0.2137 0.8369 0.390 Uiso 0.5 1 calc R U P . .
O1W O 0.2328(7) 0.5534(4) 0.4402(7) 0.206(4) Uani 1 1 d . . . . .
O2W O 0.7382(4) 0.4928(3) 0.8383(7) 0.169(4) Uani 1 1 d . . . . .
C52 C 0.883(2) 0.2307(8) 0.6438(18) 0.69(5) Uani 1 1 d D . . . .
H52A H 0.8520 0.2043 0.6268 1.033 Uiso 1 1 calc R U . . .
H52B H 0.9367 0.2255 0.6417 1.033 Uiso 1 1 calc R U . . .
H52C H 0.8595 0.2537 0.6007 1.033 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
F1 Mn1 O1 90.21(12) . 2_756
F1 Mn1 O1 90.21(12) . .
O1 Mn1 O1 179.6(2) 2_756 .
F1 Mn1 O4 85.65(11) . 7_657
O1 Mn1 O4 90.83(18) 2_756 7_657
O1 Mn1 O4 89.20(18) . 7_657
F1 Mn1 O4 85.65(11) . 8
O1 Mn1 O4 89.20(18) 2_756 8
O1 Mn1 O4 90.83(18) . 8
O4 Mn1 O4 171.3(2) 7_657 8
F1 Mn1 O50 170.5(4) . 2_756
O1 Mn1 O50 84.3(7) 2_756 2_756
O1 Mn1 O50 95.3(7) . 2_756
O4 Mn1 O50 86.7(3) 7_657 2_756
O4 Mn1 O50 102.0(3) 8 2_756
F1 Mn1 O50 170.5(4) . .
O1 Mn1 O50 95.3(7) 2_756 .
O1 Mn1 O50 84.3(7) . .
O4 Mn1 O50 102.0(3) 7_657 .
O4 Mn1 O50 86.7(3) 8 .
O50 Mn1 O50 19.0(8) 2_756 .
F1 Mn2 O6 91.97(11) . 6_666
F1 Mn2 O5 91.55(11) . 5_666
O6 Mn2 O5 87.90(13) 6_666 5_666
F1 Mn2 O2 95.38(12) . 2_756
O6 Mn2 O2 87.81(14) 6_666 2_756
O5 Mn2 O2 171.97(14) 5_666 2_756
F1 Mn2 O7 176.52(12) . .
O6 Mn2 O7 86.88(12) 6_666 .
O5 Mn2 O7 85.13(13) 5_666 .
O2 Mn2 O7 87.86(14) 2_756 .
F1 Mn2 O3 91.94(10) . 8
O6 Mn2 O3 174.81(12) 6_666 8
O5 Mn2 O3 88.59(13) 5_666 8
O2 Mn2 O3 95.21(14) 2_756 8
O7 Mn2 O3 89.01(11) . 8
C10 P1 C1 99.9(3) . .
C10 P1 C19 103.5(3) . .
C1 P1 C19 99.4(3) . .
Mn2 F1 Mn2 122.44(17) . 2_756
Mn2 F1 Mn1 118.78(8) . .
Mn2 F1 Mn1 118.78(8) 2_756 .
C9 O1 Mn1 135.8(4) . .
C9 O2 Mn2 124.7(4) . 2_756
C18 O3 Mn2 131.4(3) . 8_456
C18 O4 Mn1 129.9(4) . 7_657
C27 O5 Mn2 134.7(3) . 5_666
C27 O6 Mn2 136.5(3) . 6_465
C2 C1 P1 173.9(7) . .
C1 C2 C3 176.4(8) . .
C4 C3 C8 120.5(6) . .
C4 C3 C2 119.5(7) . .
C8 C3 C2 120.0(6) . .
C3 C4 C5 119.4(7) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C6 C5 C4 121.3(6) . .
C6 C5 H5A 119.3 . .
C4 C5 H5A 119.3 . .
C5 C6 C7 120.0(6) . .
C5 C6 C9 122.6(6) . .
C7 C6 C9 117.4(6) . .
C8 C7 C6 119.4(7) . .
C8 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
C7 C8 C3 119.3(6) . .
C7 C8 H8A 120.4 . .
C3 C8 H8A 120.4 . .
C5' C4' H4'A 119.8 . .
C4' C5' H5'A 120.6 . .
C8' C7' H7'A 119.8 . .
C7' C8' H8'A 120.4 . .
O2 C9 O1 124.8(6) . .
O2 C9 C6 120.8(6) . .
O1 C9 C6 114.4(6) . .
C11 C10 P1 165.3(7) . .
C10 C11 C12 178.2(8) . .
C13 C12 C17 119.5(4) . .
C13 C12 C11 118.9(5) . .
C17 C12 C11 121.6(5) . .
C14 C13 C12 118.9(5) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C15 C14 C13 121.8(5) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 118.9(4) . .
C14 C15 C18 123.3(4) . .
C16 C15 C18 117.7(4) . .
C17 C16 C15 121.7(5) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C12 119.0(5) . .
C16 C17 H17 120.5 . .
C12 C17 H17 120.5 . .
O4 C18 O3 125.1(4) . .
O4 C18 C15 118.0(5) . .
O3 C18 C15 116.9(4) . .
C20 C19 P1 165.3(6) . .
C19 C20 C21 176.9(6) . .
C22 C21 C26 120.1(4) . .
C22 C21 C20 120.4(5) . .
C26 C21 C20 119.5(6) . .
C23 C22 C21 120.3(4) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C24 C23 C22 120.1(5) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 119.6(4) . .
C23 C24 C27 120.5(5) . .
C25 C24 C27 119.9(4) . .
C26 C25 C24 121.0(5) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C25 C26 C21 119.0(5) . .
C25 C26 H26 120.5 . .
C21 C26 H26 120.5 . .
O6 C27 O5 125.4(4) . .
O6 C27 C24 117.5(4) . .
O5 C27 C24 117.1(4) . .
O50 O50 C50 113(4) 2_756 .
O50 O50 C50 44(3) 2_756 2_756
C50 O50 C50 128.8(12) . 2_756
O50 O50 Mn1 80.5(4) 2_756 .
C50 O50 Mn1 120.2(12) . .
C50 O50 Mn1 102.5(11) 2_756 .
C51 N50 C50 121.5(14) . .
C51 N50 C52 120.4(16) . .
C50 N50 C52 117.9(14) . .
O50 C50 N50 123.8(13) . .
O50 C50 O50 22.1(9) . 2_756
N50 C50 O50 132.3(14) . 2_756
O50 C50 H50A 118.1 . .
N50 C50 H50A 118.1 . .
O50 C50 H50A 105.6 2_756 .
N50 C51 H51A 109.5 . .
N50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N50 C52 H52A 109.5 . .
N50 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N50 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 F1 2.110(4) .
Mn1 O1 2.118(4) 2_756
Mn1 O1 2.118(4) .
Mn1 O4 2.138(4) 7_657
Mn1 O4 2.138(4) 8
Mn1 O50 2.178(8) 2_756
Mn1 O50 2.178(8) .
Mn2 F1 2.0702(18) .
Mn2 O6 2.164(3) 6_666
Mn2 O5 2.185(3) 5_666
Mn2 O2 2.192(4) 2_756
Mn2 O7 2.209(3) .
Mn2 O3 2.214(3) 8
P1 C10 1.755(7) .
P1 C1 1.767(7) .
P1 C19 1.771(6) .
F1 Mn2 2.0703(18) 2_756
O1 C9 1.282(7) .
O2 C9 1.201(7) .
O2 Mn2 2.192(4) 2_756
O3 C18 1.273(6) .
O3 Mn2 2.214(3) 8_456
O4 C18 1.267(6) .
O4 Mn1 2.138(4) 7_657
O5 C27 1.278(6) .
O5 Mn2 2.185(3) 5_666
O6 C27 1.243(5) .
O6 Mn2 2.164(3) 6_465
C1 C2 1.185(9) .
C2 C3 1.458(9) .
C3 C4 1.354(9) .
C3 C8 1.436(10) .
C4 C5 1.405(10) .
C4 H4A 0.9500 .
C5 C6 1.357(9) .
C5 H5A 0.9500 .
C6 C7 1.418(9) .
C6 C9 1.523(9) .
C7 C8 1.379(11) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C4' C5' 1.387(18) .
C4' H4'A 0.9500 .
C5' H5'A 0.9500 .
C7' C8' 1.402(16) .
C7' H7'A 0.9500 .
C8' H8'A 0.9500 .
C10 C11 1.200(8) .
C11 C12 1.447(7) .
C12 C13 1.394(7) .
C12 C17 1.408(8) .
C13 C14 1.377(6) .
C13 H13 0.9500 .
C14 C15 1.359(7) .
C14 H14 0.9500 .
C15 C16 1.378(7) .
C15 C18 1.504(7) .
C16 C17 1.362(7) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C20 1.205(7) .
C20 C21 1.419(7) .
C21 C22 1.398(8) .
C21 C26 1.398(7) .
C22 C23 1.394(7) .
C22 H22 0.9500 .
C23 C24 1.384(6) .
C23 H23 0.9500 .
C24 C25 1.401(7) .
C24 C27 1.496(6) .
C25 C26 1.395(7) .
C25 H25 0.9500 .
C26 H26 0.9500 .
O50 O50 0.72(3) 2_756
O50 C50 1.34(2) .
O50 C50 1.76(3) 2_756
N50 C51 1.339(16) .
N50 C50 1.402(19) .
N50 C52 1.41(2) .
C50 O50 1.76(3) 2_756
C50 H50A 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
