#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003655.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003655
loop_
_publ_author_name
'Halcrow, M. A.'
'Streib, W. E.'
'Folting, K.'
'Christou, G.'
_publ_section_title
;[Mn~6~O~2~{O~2~C-3,5-(NO~2~)~2~-C~6~H~3~}~10~(C~5~H~5~N)~2~{(CH~3~)~2~CO}~2~].2(CH~3~)~2~CO.2(C~2~H~5~)~2~O
 and [Mn~6~O~2~(O~2~CC~6~H~5~)~10~(NCCH~3~)~4~]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1263
_journal_page_last               1267
_journal_paper_doi               10.1107/S0108270194013764
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;Ph~4~P[Mn~4~O~2~(O~2~CPh)~9~(OH~2~)] + Na^+^(2-Me~2~N-C~6~H~4~CO~2~^-^)
in MeCN at 263 K
;
_chemical_formula_moiety         '[Mn6 O2 (C7 H5 O2 )10 (C2 H3 N )4 ]'
_chemical_formula_sum            'C78 H62 Mn6 N4 O22'
_chemical_formula_weight         1736.99
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.441(3)
_cell_length_b                   24.561(4)
_cell_length_c                   17.497(3)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    103
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8.5
_cell_volume                     7925(2)
_diffrn_measurement_device       'Picker four-circle'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7929
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     491
_refine_ls_number_reflns         3425
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=4F~o~^2^/\s^2^(F~o~^2^)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          3425
_reflns_number_total             5162
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            fg1000.cif
_cod_data_source_block           fg1000b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7924(2)
_cod_database_code               2003655
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
x,1/2-y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2+x,1/2-y,1/2+z
-x,1/2+y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Mn(1) .3780(1) .1933(1) .0105(1) 1.42(4)
Mn(2) .4778(1) .2426(1) .1370(1) 1.79(4)
Mn(3) .2794(1) .2826(1) .1320(1) 1.64(4)
O(4) .3775(3) .2571(2) .0716(3) 1.7(2)
O(5) .4976(3) .1885(3) .0339(3) 1.8(2)
C(6) .5400(5) .1758(4) -.0203(6) 2.0(3)
O(7) .5396(3) .3053(3) .0858(4) 2.0(2)
C(8) .5953(5) .1316(4) -.0036(6) 2.2(3)
C(9) .6470(6) .1192(5) -.0588(6) 3.5(4)
C(10) .6967(6) .0765(5) -.0471(7) 3.8(4)
C(11) .6927(6) .0473(4) .0194(7) 3.7(4)
C(12) .6417(6) .0599(4) .0747(7) 3.0(3)
C(13) .5928(5) .1026(4) .0638(6) 2.0(3)
O(14) .3596(3) .1422(3) .0951(4) 1.9(2)
C(15) .3848(5) .1408(4) .1620(5) 1.8(3)
O(16) .4328(3) .1701(2) .1895(3) 1.8(2)
C(17) .3535(5) .0975(4) .2122(6) 2.0(3)
C(18) .3108(5) .0563(4) .1831(6) 2.4(3)
C(19) .2832(6) .0148(4) .2307(7) 3.3(4)
C(20) .2969(6) .0180(4) .3089(6) 3.2(3)
C(21) .3373(5) .0594(4) .3388(6) 2.5(3)
C(22) .3656(5) .0996(4) .2905(6) 1.9(3)
O(23) .4399(4) .2869(3) .2303(4) 2.6(2)
C(24) .3820(6) .2797(4) .2677(5) 2.4(3)
O(25) .3221(4) .2636(3) .2414(3) 2.3(2)
C(26) .3860(6) .2944(4) .3505(6) 3.2(3)
C(27) .4527(7) .2993(5) .3874(7) 4.3(4)
C(28) .4589(8) .3130(7) .4619(8) 6.0(5)
C(29) .3974(10) .3206(6) .5027(7) 6.3(6)
C(30) .3314(9) .3192(6) .4714(7) 6.4(6)
C(31) .3225(8) .3031(6) .3914(7) 5.0(4)
O(32) .2590(3) .1861(2) -.0103(4) 1.7(2)
C(33) .2155(5) .1830(4) .0450(5) 1.6(3)
O(34) .2180(3) .2122(2) .1050(3) 1.8(2)
C(35) .1559(5) .1417(4) .0432(5) 1.8(3)
C(36) .1556(5) .1018(4) -.0144(6) 2.4(3)
C(37) .1003(6) .0634(5) -.0152(7) 4.0(4)
C(38) .0474(7) .0640(5) .0412(7) 4.1(4)
C(39) .0482(6) .1018(4) .0964(7) 2.9(3)
C(40) .1024(5) .1409(4) .0980(6) 2.2(3)
O(41) .3202(3) .3635(2) .1505(4) 2.1(2)
C(42) .3735(5) .1160(4) -.1189(5) 1.8(2)
O(43) .3984(3) .1298(2) -.0533(4) 1.7(2)
C(44) .4140(5) .0706(3) -.1567(5) 1.7(3)
C(45) .3944(5) .0544(4) -.2287(5) 2.0(3)
C(46) .4303(6) .0125(5) -.2651(6) 3.4(3)
C(47) .4868(6) -.0135(5) -.2273(7) 4.0(4)
C(48) .5071(6) .0031(4) -.1560(6) 2.8(3)
C(49) .4714(5) .0446(4) -.1196(6) 2.5(3)
N(50) .5833(4) .2167(3) .1906(5) 2.6(3)
C(51) .6375(6) .1964(4) .1999(6) 2.3(3)
C(52) .7057(6) .1700(5) .2133(6) 3.1(3)
N(53) .1755(4) .3174(3) .1835(5) 2.4(3)
C(54) .1299(6) .3429(4) .2083(6) 2.3(3)
C(55) .0705(6) .3757(4) .2393(7) 3.7(4)
H(1) .649 .141 -.104 4.5
H(2) .733 .069 -.085 4.7
H(3) .725 .018 .028 4.8
H(4) .640 .038 .120 4.1
H(5) .559 .112 .103 3.1
H(6) .300 .056 .131 3.4
H(7) .255 -.014 .209 4.4
H(8) .278 -.009 .341 4.4
H(9) .346 .061 .392 3.3
H(10) .393 .129 .312 3.2
H(11) .495 .293 .358 5.4
H(12) .506 .318 .484 7.2
H(13) .402 .328 .557 7.5
H(14) .290 .329 .502 7.1
H(15) .276 .299 .369 6.4
H(16) .193 .101 -.051 3.3
H(17) .098 .037 -.055 5.0
H(18) .010 .038 .041 5.1
H(19) .012 .102 .135 3.8
H(20) .102 .167 .137 3.3
H(21) .356 .073 -.255 3.1
H(22) .416 .001 -.315 4.3
H(23) .512 -.043 -.253 4.9
H(24) .546 -.014 -.131 3.9
H(25) .485 .055 -.069 3.4
H(26) .702 .144 .255 4.1
H(27) .723 .152 .170 4.1
H(28) .742 .196 .229 4.1
H(29) .076 .379 .294 4.7
H(30) .072 .412 .219 4.7
H(31) .024 .360 .229 4.7
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(4) Mn(1) O(4) 3_555 . 84.0(3) yes
O(4) Mn(1) O(5) 3_555 . 100.3(3) yes
O(4) Mn(1) O(5) . . 86.9(3) yes
O(4) Mn(1) O(14) 3_555 . 169.8(3) yes
O(4) Mn(1) O(14) . . 95.9(3) yes
O(4) Mn(1) O(32) 3_555 . 85.5(2) yes
O(4) Mn(1) O(32) . . 98.8(3) yes
O(4) Mn(1) O(43) 3_555 . 94.7(3) yes
O(4) Mn(1) O(43) . . 169.2(3) yes
O(5) Mn(1) O(14) . . 89.9(2) yes
O(5) Mn(1) O(32) . . 172.3(2) yes
O(5) Mn(1) O(43) . . 82.7(2) yes
O(14) Mn(1) O(32) . . 84.4(2) yes
O(14) Mn(1) O(43) . . 87.4(3) yes
O(32) Mn(1) O(43) . . 91.8(2) yes
O(4) Mn(2) O(5) . . 79.4(2) yes
O(4) Mn(2) O(7) . . 96.6(2) yes
O(4) Mn(2) O(16) . . 91.8(2) yes
O(4) Mn(2) O(23) . . 92.4(3) yes
O(4) Mn(2) N(50) . . 170.7(3) yes
O(5) Mn(2) O(7) . . 90.2(2) yes
O(5) Mn(2) O(16) . . 85.2(2) yes
O(5) Mn(2) O(23) . . 169.3(3) yes
O(5) Mn(2) N(50) . . 91.5(3) yes
O(7) Mn(2) O(16) . . 169.5(2) yes
O(7) Mn(2) O(23) . . 97.7(3) yes
O(7) Mn(2) N(50) . . 85.2(3) yes
O(16) Mn(2) O(23) . . 88.2(3) yes
O(16) Mn(2) N(50) . . 85.5(3) yes
O(23) Mn(2) N(50) . . 96.4(3) yes
O(4) Mn(3) O(25) . . 93.8(2) yes
O(4) Mn(3) O(32) . 3_555 77.5(2) yes
O(4) Mn(3) O(34) . . 95.8(2) yes
O(4) Mn(3) O(41) . . 92.8(2) yes
O(4) Mn(3) N(53) . . 172.9(3) yes
O(25) Mn(3) O(32) . 3_555 166.3(2) yes
O(25) Mn(3) O(34) . . 102.7(2) yes
O(25) Mn(3) O(41) . . 86.5(3) yes
O(25) Mn(3) N(53) . . 92.1(3) yes
O(32) Mn(3) O(34) 3_555 . 88.8(2) yes
O(32) Mn(3) O(41) 3_555 . 83.6(2) yes
O(32) Mn(3) N(53) 3_555 . 96.0(3) yes
O(34) Mn(3) O(41) . . 167.1(3) yes
O(34) Mn(3) N(53) . . 86.8(3) yes
O(41) Mn(3) N(53) . . 83.6(3) yes
Mn(1) O(4) Mn(1) . 3_555 96.0(3) yes
Mn(1) O(4) Mn(2) 3_555 . 119.7(3) yes
Mn(1) O(4) Mn(2) . . 99.0(3) yes
Mn(1) O(4) Mn(3) 3_555 . 100.8(3) yes
Mn(1) O(4) Mn(3) . . 120.9(3) yes
Mn(2) O(4) Mn(3) . . 119.3(3) yes
Mn(1) O(5) Mn(2) . . 87.5(2) yes
Mn(1) O(5) C(6) . . 118.9(6) yes
Mn(2) O(5) C(6) . . 146.8(6) yes
Mn(2) O(7) C(6) . 3_555 132.0(6) yes
Mn(1) O(14) C(15) . . 130.7(6) yes
Mn(2) O(16) C(15) . . 125.9(6) yes
Mn(2) O(23) C(24) . . 128.1(6) yes
Mn(3) O(25) C(24) . . 125.8(6) yes
Mn(1) O(32) Mn(3) . 3_555 87.9(2) yes
Mn(1) O(32) C(33) . . 120.4(5) yes
Mn(3) O(32) C(33) 3_555 . 146.9(6) yes
Mn(3) O(34) C(33) . . 131.5(6) yes
Mn(3) O(41) C(42) . 3_555 126.1(6) yes
Mn(1) O(43) C(42) . . 130.9(6) yes
Mn(2) N(50) C(51) . . 161.8(8) yes
Mn(3) N(53) C(54) . . 168.3(8) yes
Mn(1) Mn(1) O(4) 3_555 3_555 42.18(18) no
Mn(1) Mn(1) O(4) 3_555 . 41.86(18) no
Mn(1) Mn(1) O(5) 3_555 . 94.39(17) no
Mn(1) Mn(1) O(14) 3_555 . 136.9(2) no
Mn(1) Mn(1) O(32) 3_555 . 93.29(16) no
Mn(1) Mn(1) O(43) 3_555 . 135.7(2) no
Mn(1) O(5) Mn(2) . . 87.4(2) no
O(5) C(6) O(7) . 3_555 126.7(9) no
O(5) C(6) C(8) . . 116.6(8) no
O(7) C(6) C(8) 3_555 . 116.7(8) no
C(6) C(8) C(9) . . 119.0(9) no
C(6) C(8) C(13) . . 120.7(9) no
C(9) C(8) C(13) . . 120.3(9) no
C(8) C(9) C(10) . . 120.6(11) no
C(9) C(10) C(11) . . 118.6(11) no
C(10) C(11) C(12) . . 120.9(10) no
C(11) C(12) C(13) . . 120.7(10) no
C(8) C(13) C(12) . . 118.9(10) no
O(14) C(15) O(16) . . 127.4(9) no
O(14) C(15) C(17) . . 115.1(8) no
O(16) C(15) C(17) . . 117.5(8) no
C(15) C(17) C(18) . . 121.7(9) no
C(15) C(17) C(22) . . 119.4(9) no
C(18) C(17) C(22) . . 118.9(9) no
C(17) C(18) C(19) . . 121.1(10) no
C(18) C(19) C(20) . . 118.2(10) no
C(19) C(20) C(21) . . 121.2(10) no
C(20) C(21) C(22) . . 119.8(9) no
C(17) C(22) C(21) . . 120.6(9) no
O(23) C(24) O(25) . . 126.4(8) no
O(23) C(24) C(26) . . 115.2(9) no
O(25) C(24) C(26) . . 118.3(10) no
C(24) C(26) C(27) . . 120.9(11) no
C(24) C(26) C(31) . . 119.7(11) no
C(27) C(26) C(31) . . 119.4(10) no
C(26) C(27) C(28) . . 122.9(13) no
C(27) C(28) C(29) . . 118.2(13) no
C(28) C(29) C(30) . . 122.9(12) no
C(29) C(30) C(31) . . 120.1(13) no
C(26) C(31) C(30) . . 116.1(13) no
O(32) C(33) O(34) . . 125.2(8) no
O(32) C(33) C(35) . . 119.5(8) no
O(34) C(33) C(35) . . 115.2(8) no
C(33) C(35) C(36) . . 119.4(9) no
C(33) C(35) C(40) . . 121.5(8) no
C(36) C(35) C(40) . . 119.1(9) no
C(35) C(36) C(37) . . 118.9(10) no
C(36) C(37) C(38) . . 120.2(10) no
C(37) C(38) C(39) . . 120.7(10) no
C(38) C(39) C(40) . . 120.2(10) no
C(35) C(40) C(39) . . 120.9(9) no
O(41) C(42) O(43) 3_555 . 125.3(9) no
O(41) C(42) C(44) 3_555 . 120.3(9) no
O(43) C(42) C(44) . . 114.5(9) no
C(42) C(44) C(45) . . 119.4(9) no
C(42) C(44) C(49) . . 120.9(8) no
C(45) C(44) C(49) . . 119.8(9) no
C(44) C(45) C(46) . . 120.9(9) no
C(45) C(46) C(47) . . 118.9(10) no
C(46) C(47) C(48) . . 120.2(10) no
C(47) C(48) C(49) . . 121.0(10) no
C(44) C(49) C(48) . . 119.1(10) no
N(50) C(51) C(52) . . 178.6(11) no
N(53) C(54) C(55) . . 179.2(11) no
C(8) C(9) H(1) . . 119.1(11) no
C(10) C(9) H(1) . . 120.30(10) no
C(9) C(10) H(2) . . 120.2(12) no
C(11) C(10) H(2) . . 121.2(11) no
C(10) C(11) H(3) . . 120.0(12) no
C(12) C(11) H(3) . . 119.1(13) no
C(11) C(12) H(4) . . 119.1(10) no
C(13) C(12) H(4) . . 120.2(11) no
C(8) C(13) H(5) . . 120.4(9) no
C(12) C(13) H(5) . . 120.7(10) no
C(17) C(18) H(6) . . 119.3(10) no
C(19) C(18) H(6) . . 119.6(10) no
C(18) C(19) H(7) . . 120.2(11) no
C(20) C(19) H(7) . . 121.6(11) no
C(19) C(20) H(8) . . 118.1(11) no
C(21) C(20) H(8) . . 120.7(11) no
C(20) C(21) H(9) . . 119.7(11) no
C(22) C(21) H(9) . . 120.5(10) no
C(17) C(22) H(10) . . 119.7(9) no
C(21) C(22) H(10) . . 119.6(10) no
C(26) C(27) H(11) . . 117.6(11) no
C(28) C(27) H(11) . . 119.5(13) no
C(27) C(28) H(12) . . 120.3(15) no
C(29) C(28) H(12) . . 121.5(14) no
C(28) C(29) H(13) . . 118.0(16) no
C(30) C(29) H(13) . . 119.1(17) no
C(29) C(30) H(14) . . 119.8(14) no
C(31) C(30) H(14) . . 120.0(16) no
C(26) C(31) H(15) . . 122.4(11) no
C(30) C(31) H(15) . . 121.4(13) no
C(35) C(36) H(16) . . 120.4(10) no
C(37) C(36) H(16) . . 120.6(11) no
C(36) C(37) H(17) . . 120.4(12) no
C(38) C(37) H(17) . . 119.5(10) no
C(37) C(38) H(18) . . 120.4(12) no
C(39) C(38) H(18) . . 118.9(13) no
C(38) C(39) H(19) . . 119.9(10) no
C(40) C(39) H(19) . . 119.9(11) no
C(35) C(40) H(20) . . 119.7(9) no
C(39) C(40) H(20) . . 119.4(10) no
C(44) C(45) H(21) . . 119.6(9) no
C(46) C(45) H(21) . . 119.4(10) no
C(45) C(46) H(22) . . 120.6(11) no
C(47) C(46) H(22) . . 120.4(10) no
C(46) C(47) H(23) . . 118.9(11) no
C(48) C(47) H(23) . . 120.9(11) no
C(47) C(48) H(24) . . 119.8(10) no
C(49) C(48) H(24) . . 119.2(10) no
C(44) C(49) H(25) . . 120.1(9) no
C(48) C(49) H(25) . . 120.7(10) no
C(51) C(52) H(26) . . 111.0(10) no
C(51) C(52) H(27) . . 112.7(10) no
C(51) C(52) H(28) . . 110.3(10) no
C(54) C(55) H(29) . . 109.6(11) no
C(54) C(55) H(30) . . 110.5(10) no
C(54) C(55) H(31) . . 112.3(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn(1) Mn(1) . 3_555 2.807(3) yes
Mn(1) Mn(2) . . 3.122(3) yes
Mn(1) Mn(3) . 3_555 3.142(3) yes
Mn(1) Mn(2) . 3_555 3.538(3) yes
Mn(1) Mn(3) . . 3.554(3) yes
Mn(2) Mn(3) . . 3.789(3) yes
Mn(1) O(4) . 3_555 1.883(6) yes
Mn(1) O(4) . . 1.895(6) yes
Mn(1) O(5) . . 2.246(6) yes
Mn(1) O(14) . . 1.970(6) yes
Mn(1) O(32) . . 2.232(6) yes
Mn(1) O(43) . . 1.955(6) yes
Mn(2) O(4) . . 2.203(6) yes
Mn(2) O(5) . . 2.271(6) yes
Mn(2) O(7) . . 2.115(6) yes
Mn(2) O(16) . . 2.169(6) yes
Mn(2) O(23) . . 2.082(7) yes
Mn(2) N(50) . . 2.252(9) yes
Mn(3) O(4) . . 2.187(6) yes
Mn(3) O(25) . . 2.122(6) yes
Mn(3) O(32) . 3_555 2.294(6) yes
Mn(3) O(34) . . 2.120(6) yes
Mn(3) O(41) . . 2.148(6) yes
Mn(3) N(53) . . 2.283(8) yes
O(5) C(6) . . 1.266(10) no
O(7) C(6) 3_555 . 1.236(11) no
O(14) C(15) . . 1.261(11) no
O(16) C(15) . . 1.238(10) no
O(23) C(24) . . 1.265(12) no
O(25) C(24) . . 1.260(12) no
O(32) C(33) . . 1.259(10) no
O(34) C(33) . . 1.272(10) no
O(41) C(42) . 3_555 1.235(10) no
O(41) C(42) 3_555 . 1.235(10) no
O(43) C(42) . . 1.281(11) no
N(50) C(51) . . 1.129(12) no
N(53) C(54) . . 1.135(12) no
C(6) C(8) . . 1.519(13) no
C(8) C(9) . . 1.389(14) no
C(8) C(13) . . 1.378(14) no
C(9) C(10) . . 1.409(15) no
C(10) C(11) . . 1.368(16) no
C(11) C(12) . . 1.385(15) no
C(12) C(13) . . 1.397(14) no
C(15) C(17) . . 1.494(13) no
C(17) C(18) . . 1.379(13) no
C(17) C(22) . . 1.390(13) no
C(18) C(19) . . 1.413(14) no
C(19) C(20) . . 1.392(16) no
C(20) C(21) . . 1.365(14) no
C(21) C(22) . . 1.399(13) no
C(24) C(26) . . 1.495(14) no
C(26) C(27) . . 1.394(16) no
C(26) C(31) . . 1.389(16) no
C(27) C(28) . . 1.351(17) no
C(28) C(29) . . 1.354(19) no
C(29) C(30) . . 1.33(2) no
C(30) C(31) . . 1.463(17) no
C(33) C(35) . . 1.496(12) no
C(35) C(36) . . 1.405(13) no
C(35) C(40) . . 1.376(13) no
C(36) C(37) . . 1.388(14) no
C(37) C(38) . . 1.388(16) no
C(38) C(39) . . 1.340(16) no
C(39) C(40) . . 1.385(13) no
C(42) C(44) . . 1.497(13) no
C(44) C(45) . . 1.370(13) no
C(44) C(49) . . 1.396(13) no
C(45) C(46) . . 1.379(13) no
C(46) C(47) . . 1.391(15) no
C(47) C(48) . . 1.364(15) no
C(48) C(49) . . 1.373(14) no
C(51) C(52) . . 1.434(14) no
C(54) C(55) . . 1.465(15) no
C(9) H(1) . . .947(11) no
C(10) H(2) . . .954(11) no
C(11) H(3) . . .952(10) no
C(12) H(4) . . .955(11) no
C(13) H(5) . . .954(10) no
C(18) H(6) . . .942(10) no
C(19) H(7) . . .954(11) no
C(20) H(8) . . .937(10) no
C(21) H(9) . . .948(10) no
C(22) H(10) . . .963(10) no
C(27) H(11) . . .952(13) no
C(28) H(12) . . .955(14) no
C(29) H(13) . . .961(12) no
C(30) H(14) . . .965(15) no
C(31) H(15) . . .942(14) no
C(36) H(16) . . .945(10) no
C(37) H(17) . . .946(11) no
C(38) H(18) . . .940(10) no
C(39) H(19) . . .956(11) no
C(40) H(20) . . .936(10) no
C(45) H(21) . . .953(9) no
C(46) H(22) . . .949(11) no
C(47) H(23) . . .964(11) no
C(48) H(24) . . .942(11) no
C(49) H(25) . . .956(10) no
C(52) H(26) . . .969(12) no
C(52) H(27) . . .945(10) no
C(52) H(28) . . .972(11) no
C(55) H(29) . . .965(13) no
C(55) H(30) . . .961(11) no
C(55) H(31) . . .949(12) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139054371