#------------------------------------------------------------------------------
#$Date: 2018-09-01 01:47:22 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210270 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/07/4300712.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_4300712
loop_
_publ_author_name
'Franken, Andreas'
'McGrath, Thomas D.'
'Stone, F. Gordon A.'
_publ_section_title
;
 Ten-Vertex Iron--Monocarborane Complexes: Synthesis and Reactivity of
 the Anion [4,9-{Fe(CO)₄}-9,9,9-(CO)₃-arachno-9,6-FeCB₈H₁₁]⁻
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2669
_journal_page_last               2677
_journal_paper_doi               10.1021/ic051946i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C44 H41 B8 Fe2 N O7 P2'
_chemical_formula_weight         955.90
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.414(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   16.2454(12)
_cell_length_b                   56.345(4)
_cell_length_c                   16.3333(13)
_cell_measurement_temperature    110(2)
_cell_volume                     13719.6(18)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.388
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               4300712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.62233(2) 0.235300(7) 0.83391(3) 0.01642(8) Uani 1 1 d . . .
Fe2A Fe 0.67328(3) 0.280221(7) 0.88892(3) 0.02030(8) Uani 1 1 d . . .
B1A B 0.8297(2) 0.23476(6) 1.0010(2) 0.0247(7) Uani 1 1 d . . .
H1A H 0.891(2) 0.2463(5) 1.025(2) 0.030 Uiso 1 1 d . . .
B2A B 0.8221(2) 0.21085(6) 1.0648(2) 0.0252(7) Uani 1 1 d . . .
H2A H 0.878(2) 0.2050(5) 1.130(2) 0.030 Uiso 1 1 d . . .
B3A B 0.7530(2) 0.23523(6) 1.0558(2) 0.0218(6) Uani 1 1 d . . .
H3A H 0.7660(19) 0.2477(5) 1.116(2) 0.026 Uiso 1 1 d . . .
B4A B 0.72116(19) 0.24620(5) 0.9464(2) 0.0172(6) Uani 1 1 d . . .
B5A B 0.8306(2) 0.20473(6) 0.9616(2) 0.0263(7) Uani 1 1 d . . .
H5A H 0.893(2) 0.1969(5) 0.957(2) 0.032 Uiso 1 1 d . . .
H1MA H 0.773(2) 0.2060(5) 0.879(2) 0.032 Uiso 1 1 d . . .
C6A C 0.7670(2) 0.18783(5) 1.0034(2) 0.0254(6) Uani 1 1 d . . .
H61A H 0.788(2) 0.1742(6) 1.033(2) 0.031 Uiso 1 1 d . . .
H62A H 0.719(2) 0.1847(5) 0.949(2) 0.031 Uiso 1 1 d . . .
B7A B 0.7085(2) 0.20531(6) 1.0484(2) 0.0250(7) Uani 1 1 d . . .
H7A H 0.692(2) 0.1992(5) 1.102(2) 0.030 Uiso 1 1 d . . .
H2MA H 0.638(2) 0.2082(5) 0.980(2) 0.030 Uiso 1 1 d . . .
B8A B 0.6420(2) 0.23001(6) 0.9742(2) 0.0201(6) Uani 1 1 d . . .
H8A H 0.5905(19) 0.2364(5) 0.9953(19) 0.024 Uiso 1 1 d . . .
B10A B 0.7689(2) 0.22940(6) 0.8846(2) 0.0217(6) Uani 1 1 d . . .
H10A H 0.8013(19) 0.2354(5) 0.843(2) 0.026 Uiso 1 1 d . . .
C11A C 0.50944(18) 0.24358(5) 0.8129(2) 0.0234(6) Uani 1 1 d . . .
O11A O 0.43677(13) 0.24828(4) 0.79990(16) 0.0384(6) Uani 1 1 d . . .
C12A C 0.60169(17) 0.20487(5) 0.80998(18) 0.0203(6) Uani 1 1 d . . .
O12A O 0.58789(14) 0.18486(4) 0.79340(14) 0.0289(5) Uani 1 1 d . . .
C13A C 0.6229(2) 0.24313(5) 0.7286(2) 0.0288(7) Uani 1 1 d . . .
O13A O 0.6237(2) 0.24746(4) 0.66054(16) 0.0517(7) Uani 1 1 d . . .
C21A C 0.5944(2) 0.29819(5) 0.8007(2) 0.0343(7) Uani 1 1 d . . .
O21A O 0.54555(18) 0.30945(4) 0.74433(17) 0.0566(8) Uani 1 1 d . . .
C22A C 0.7484(2) 0.27889(5) 0.8323(2) 0.0292(7) Uani 1 1 d . . .
O22A O 0.79651(17) 0.28015(4) 0.79704(17) 0.0458(6) Uani 1 1 d . . .
C23A C 0.6024(2) 0.28015(5) 0.9501(2) 0.0310(7) Uani 1 1 d . . .
O23A O 0.55930(16) 0.28212(4) 0.99039(19) 0.0483(7) Uani 1 1 d . . .
C24A C 0.7519(2) 0.29789(5) 0.9741(2) 0.0275(6) Uani 1 1 d . . .
O24A O 0.80291(16) 0.30906(5) 1.02907(16) 0.0448(6) Uani 1 1 d . . .
Fe1B Fe -0.48237(2) 0.111426(7) -0.21581(3) 0.01666(8) Uani 1 1 d . . .
Fe2B Fe -0.60127(2) 0.086004(7) -0.34976(3) 0.01879(8) Uani 1 1 d . . .
B1B B -0.4631(2) 0.05275(6) -0.1602(2) 0.0233(7) Uani 1 1 d . . .
H1B H -0.5082(19) 0.0386(5) -0.168(2) 0.028 Uiso 1 1 d . . .
B2B B -0.3470(2) 0.04862(6) -0.1124(2) 0.0269(7) Uani 1 1 d . . .
H2B H -0.315(2) 0.0315(6) -0.088(2) 0.032 Uiso 1 1 d . . .
B3B B -0.3957(2) 0.05674(6) -0.2243(2) 0.0245(7) Uani 1 1 d . . .
H3B H -0.3984(19) 0.0437(5) -0.276(2) 0.029 Uiso 1 1 d . . .
B4B B -0.48415(19) 0.07649(5) -0.2355(2) 0.0180(6) Uani 1 1 d . . .
B5B B -0.3971(2) 0.06433(6) -0.0486(2) 0.0260(7) Uani 1 1 d . . .
H5B H -0.402(2) 0.0580(5) 0.008(2) 0.031 Uiso 1 1 d . . .
H1MB H -0.428(2) 0.0854(5) -0.059(2) 0.031 Uiso 1 1 d . . .
C6B C -0.29187(19) 0.07064(6) -0.0455(2) 0.0254(6) Uani 1 1 d . . .
H61B H -0.240(2) 0.0653(5) 0.003(2) 0.031 Uiso 1 1 d . . .
H62B H -0.296(2) 0.0865(6) -0.045(2) 0.031 Uiso 1 1 d . . .
B7B B -0.2913(2) 0.07031(6) -0.1510(2) 0.0250(7) Uani 1 1 d . . .
H7B H -0.229(2) 0.0670(5) -0.158(2) 0.030 Uiso 1 1 d . . .
H2MB H -0.308(2) 0.0916(5) -0.171(2) 0.030 Uiso 1 1 d . . .
B8B B -0.3829(2) 0.08775(6) -0.2391(2) 0.0210(6) Uani 1 1 d . . .
H8B H -0.3659(19) 0.0915(5) -0.296(2) 0.025 Uiso 1 1 d . . .
B10B B -0.4933(2) 0.08125(6) -0.1322(2) 0.0202(6) Uani 1 1 d . . .
H10B H -0.5536(19) 0.0818(5) -0.1164(19) 0.024 Uiso 1 1 d . . .
C11B C -0.48840(19) 0.13021(5) -0.3059(2) 0.0262(6) Uani 1 1 d . . .
O11B O -0.49138(16) 0.14254(4) -0.36321(15) 0.0422(6) Uani 1 1 d . . .
C12B C -0.39057(17) 0.12597(5) -0.13351(18) 0.0200(6) Uani 1 1 d . . .
O12B O -0.33118(13) 0.13624(4) -0.08200(13) 0.0273(4) Uani 1 1 d . . .
C13B C -0.56663(19) 0.12469(5) -0.1867(2) 0.0247(6) Uani 1 1 d . . .
O13B O -0.61891(14) 0.13298(4) -0.16397(16) 0.0354(5) Uani 1 1 d . . .
C21B C -0.67358(17) 0.10841(5) -0.42206(18) 0.0244(6) Uani 1 1 d . . .
O21B O -0.71542(13) 0.12360(4) -0.46559(14) 0.0320(5) Uani 1 1 d . . .
C22B C -0.66882(18) 0.08572(5) -0.28506(19) 0.0230(6) Uani 1 1 d . . .
O22B O -0.71739(13) 0.08549(4) -0.24978(14) 0.0293(5) Uani 1 1 d . . .
C23B C -0.53358(18) 0.08731(5) -0.41413(19) 0.0239(6) Uani 1 1 d . . .
O23B O -0.49667(14) 0.08792(4) -0.46102(14) 0.0325(5) Uani 1 1 d . . .
C24B C -0.62465(19) 0.05551(6) -0.37683(19) 0.0267(6) Uani 1 1 d . . .
O24B O -0.63639(15) 0.03549(4) -0.39129(16) 0.0377(5) Uani 1 1 d . . .
Fe1C Fe 0.09569(2) 0.098453(6) 0.33749(3) 0.01570(8) Uani 1 1 d . . .
Fe2C Fe 0.05608(2) 0.052218(7) 0.29601(3) 0.01765(8) Uani 1 1 d . . .
B1C B -0.0481(2) 0.09339(6) 0.1201(2) 0.0227(7) Uani 1 1 d . . .
H1C H -0.0587(19) 0.0815(5) 0.067(2) 0.027 Uiso 1 1 d . . .
B2C B -0.1211(2) 0.11686(6) 0.1105(3) 0.0323(8) Uani 1 1 d . . .
H2C H -0.178(2) 0.1220(6) 0.052(2) 0.039 Uiso 1 1 d . . .
B3C B -0.1179(2) 0.09400(6) 0.1828(2) 0.0238(7) Uani 1 1 d . . .
H3C H -0.1731(19) 0.0822(5) 0.167(2) 0.029 Uiso 1 1 d . . .
B4C B -0.00517(19) 0.08482(5) 0.2334(2) 0.0170(6) Uani 1 1 d . . .
B5C B -0.0119(2) 0.12365(6) 0.1154(2) 0.0304(8) Uani 1 1 d . . .
H5C H -0.004(2) 0.1293(6) 0.056(2) 0.037 Uiso 1 1 d . . .
H1MC H 0.063(2) 0.1240(6) 0.179(2) 0.037 Uiso 1 1 d . . .
C6C C -0.0685(2) 0.14134(6) 0.1622(3) 0.0411(9) Uani 1 1 d . . .
H61C H -0.100(2) 0.1544(7) 0.131(2) 0.049 Uiso 1 1 d . . .
H62C H -0.015(2) 0.1450(6) 0.216(2) 0.049 Uiso 1 1 d . . .
B7C B -0.1229(2) 0.12462(7) 0.2149(3) 0.0348(9) Uani 1 1 d . . .
H7C H -0.183(2) 0.1314(6) 0.220(2) 0.042 Uiso 1 1 d . . .
H2MC H -0.062(2) 0.1247(6) 0.289(2) 0.042 Uiso 1 1 d . . .
B8C B -0.0516(2) 0.10201(6) 0.2957(2) 0.0234(7) Uani 1 1 d . . .
H8C H -0.0820(19) 0.0960(5) 0.341(2) 0.028 Uiso 1 1 d . . .
B10C B 0.0645(2) 0.10118(6) 0.1925(2) 0.0213(6) Uani 1 1 d . . .
H10C H 0.1158(19) 0.0940(5) 0.1688(19) 0.026 Uiso 1 1 d . . .
C11C C 0.10329(18) 0.09425(5) 0.4485(2) 0.0245(6) Uani 1 1 d . . .
O11C O 0.10874(16) 0.09279(4) 0.52008(15) 0.0390(6) Uani 1 1 d . . .
C12C C 0.11392(17) 0.12929(5) 0.35183(19) 0.0232(6) Uani 1 1 d . . .
O12C O 0.12773(15) 0.14925(4) 0.36449(15) 0.0369(5) Uani 1 1 d . . .
C13C C 0.20857(18) 0.09158(5) 0.35547(19) 0.0218(6) Uani 1 1 d . . .
O13C O 0.28200(13) 0.08824(4) 0.36791(16) 0.0354(5) Uani 1 1 d . . .
C21C C 0.1361(2) 0.03274(5) 0.3755(2) 0.0278(6) Uani 1 1 d . . .
O21C O 0.18629(15) 0.01981(4) 0.42468(17) 0.0454(6) Uani 1 1 d . . .
C22C C 0.12448(18) 0.05236(5) 0.2322(2) 0.0231(6) Uani 1 1 d . . .
O22C O 0.16785(15) 0.05031(4) 0.19187(16) 0.0381(6) Uani 1 1 d . . .
C23C C -0.0047(2) 0.05448(5) 0.3669(2) 0.0275(6) Uani 1 1 d . . .
O23C O -0.04406(17) 0.05414(4) 0.41158(16) 0.0441(6) Uani 1 1 d . . .
C24C C -0.03120(19) 0.03673(5) 0.2108(2) 0.0240(6) Uani 1 1 d . . .
O24C O -0.08738(14) 0.02700(4) 0.15467(15) 0.0363(5) Uani 1 1 d . . .
N1 N 0.95601(13) 0.08301(4) 0.68734(14) 0.0161(4) Uani 1 1 d . . .
P1 P 0.93254(4) 0.055621(11) 0.67768(4) 0.01402(13) Uani 1 1 d . . .
C111 C 0.93136(17) 0.04370(5) 0.77985(17) 0.0173(5) Uani 1 1 d . . .
C112 C 0.98533(18) 0.05374(5) 0.86049(19) 0.0230(6) Uani 1 1 d . . .
H112 H 1.0222 0.0669 0.8617 0.028 Uiso 1 1 calc R . .
C113 C 0.9861(2) 0.04469(5) 0.9396(2) 0.0281(6) Uani 1 1 d . . .
H113 H 1.0233 0.0518 0.9948 0.034 Uiso 1 1 calc R . .
C114 C 0.9332(2) 0.02546(5) 0.9388(2) 0.0301(7) Uani 1 1 d . . .
H114 H 0.9331 0.0194 0.9930 0.036 Uiso 1 1 calc R . .
C115 C 0.8802(2) 0.01515(6) 0.8581(2) 0.0354(8) Uani 1 1 d . . .
H115 H 0.8443 0.0018 0.8574 0.043 Uiso 1 1 calc R . .
C116 C 0.8785(2) 0.02397(5) 0.7789(2) 0.0275(6) Uani 1 1 d . . .
H116 H 0.8417 0.0167 0.7240 0.033 Uiso 1 1 calc R . .
C121 C 1.01956(16) 0.04028(5) 0.65709(17) 0.0167(5) Uani 1 1 d . . .
C122 C 1.02883(19) 0.01583(5) 0.6646(2) 0.0294(7) Uani 1 1 d . . .
H122 H 0.9879 0.0066 0.6797 0.035 Uiso 1 1 calc R . .
C123 C 1.0981(2) 0.00484(5) 0.6498(2) 0.0366(8) Uani 1 1 d . . .
H123 H 1.1051 -0.0119 0.6560 0.044 Uiso 1 1 calc R . .
C124 C 1.1570(2) 0.01800(5) 0.6261(2) 0.0319(7) Uani 1 1 d . . .
H124 H 1.2031 0.0103 0.6143 0.038 Uiso 1 1 calc R . .
C125 C 1.1486(2) 0.04219(5) 0.6199(2) 0.0318(7) Uani 1 1 d . . .
H125 H 1.1899 0.0513 0.6051 0.038 Uiso 1 1 calc R . .
C126 C 1.08005(18) 0.05346(5) 0.6353(2) 0.0257(6) Uani 1 1 d . . .
H126 H 1.0746 0.0702 0.6308 0.031 Uiso 1 1 calc R . .
C131 C 0.82560(16) 0.04839(4) 0.59257(17) 0.0167(5) Uani 1 1 d . . .
C132 C 0.81670(18) 0.03759(5) 0.51269(18) 0.0211(6) Uani 1 1 d . . .
H132 H 0.8684 0.0332 0.5027 0.025 Uiso 1 1 calc R . .
C133 C 0.7318(2) 0.03330(5) 0.4479(2) 0.0282(6) Uani 1 1 d . . .
H133 H 0.7255 0.0257 0.3939 0.034 Uiso 1 1 calc R . .
C134 C 0.65649(19) 0.04000(5) 0.4611(2) 0.0311(7) Uani 1 1 d . . .
H134 H 0.5986 0.0372 0.4159 0.037 Uiso 1 1 calc R . .
C135 C 0.66464(19) 0.05081(5) 0.5396(2) 0.0316(7) Uani 1 1 d . . .
H135 H 0.6124 0.0553 0.5484 0.038 Uiso 1 1 calc R . .
C136 C 0.74868(18) 0.05512(5) 0.6056(2) 0.0251(6) Uani 1 1 d . . .
H136 H 0.7542 0.0626 0.6596 0.030 Uiso 1 1 calc R . .
P2 P 0.91851(4) 0.108383(11) 0.65058(4) 0.01314(12) Uani 1 1 d . . .
C211 C 1.00000(16) 0.12530(4) 0.62505(17) 0.0152(5) Uani 1 1 d . . .
C212 C 1.09114(17) 0.12261(5) 0.67841(18) 0.0214(6) Uani 1 1 d . . .
H212 H 1.1101 0.1114 0.7257 0.026 Uiso 1 1 calc R . .
C213 C 1.15379(18) 0.13636(5) 0.66228(19) 0.0249(6) Uani 1 1 d . . .
H213 H 1.2156 0.1348 0.6997 0.030 Uiso 1 1 calc R . .
C214 C 1.12715(19) 0.15239(5) 0.5921(2) 0.0257(6) Uani 1 1 d . . .
H214 H 1.1706 0.1616 0.5809 0.031 Uiso 1 1 calc R . .
C215 C 1.03692(19) 0.15494(5) 0.5384(2) 0.0239(6) Uani 1 1 d . . .
H215 H 1.0184 0.1659 0.4902 0.029 Uiso 1 1 calc R . .
C216 C 0.97343(18) 0.14150(5) 0.55509(19) 0.0205(6) Uani 1 1 d . . .
H216 H 0.9115 0.1434 0.5184 0.025 Uiso 1 1 calc R . .
C221 C 0.89599(16) 0.12437(4) 0.73463(17) 0.0151(5) Uani 1 1 d . . .
C222 C 0.90241(19) 0.14896(5) 0.74148(19) 0.0235(6) Uani 1 1 d . . .
H222 H 0.9199 0.1578 0.7015 0.028 Uiso 1 1 calc R . .
C223 C 0.8832(2) 0.16051(5) 0.8068(2) 0.0303(7) Uani 1 1 d . . .
H223 H 0.8873 0.1773 0.8114 0.036 Uiso 1 1 calc R . .
C224 C 0.8581(2) 0.14766(5) 0.8653(2) 0.0287(7) Uani 1 1 d . . .
H224 H 0.8449 0.1557 0.9099 0.034 Uiso 1 1 calc R . .
C225 C 0.85224(19) 0.12327(5) 0.8591(2) 0.0258(6) Uani 1 1 d . . .
H225 H 0.8354 0.1145 0.8996 0.031 Uiso 1 1 calc R . .
C226 C 0.87081(17) 0.11156(5) 0.79389(18) 0.0198(5) Uani 1 1 d . . .
H226 H 0.8664 0.0948 0.7896 0.024 Uiso 1 1 calc R . .
C231 C 0.81887(16) 0.10905(4) 0.54915(17) 0.0165(5) Uani 1 1 d . . .
C232 C 0.82307(17) 0.09910(5) 0.47266(18) 0.0199(5) Uani 1 1 d . . .
H232 H 0.8757 0.0910 0.4762 0.024 Uiso 1 1 calc R . .
C233 C 0.75033(18) 0.10100(5) 0.39166(19) 0.0246(6) Uani 1 1 d . . .
H233 H 0.7532 0.0944 0.3394 0.030 Uiso 1 1 calc R . .
C234 C 0.67327(19) 0.11254(6) 0.3869(2) 0.0310(7) Uani 1 1 d . . .
H234 H 0.6233 0.1138 0.3314 0.037 Uiso 1 1 calc R . .
C235 C 0.66885(19) 0.12227(6) 0.4627(2) 0.0351(8) Uani 1 1 d . . .
H235 H 0.6160 0.1303 0.4590 0.042 Uiso 1 1 calc R . .
C236 C 0.74130(17) 0.12044(5) 0.5442(2) 0.0246(6) Uani 1 1 d . . .
H236 H 0.7378 0.1269 0.5964 0.029 Uiso 1 1 calc R . .
N2 N 0.26982(14) 0.24937(4) -0.01249(14) 0.0175(4) Uani 1 1 d . . .
P3 P 0.28601(4) 0.275879(11) 0.02001(4) 0.01388(13) Uani 1 1 d . . .
C311 C 0.29970(16) 0.29373(4) -0.06488(17) 0.0152(5) Uani 1 1 d . . .
C312 C 0.27725(18) 0.31776(5) -0.07537(19) 0.0229(6) Uani 1 1 d . . .
H312 H 0.2564 0.3254 -0.0353 0.027 Uiso 1 1 calc R . .
C313 C 0.2854(2) 0.33060(5) -0.1444(2) 0.0291(7) Uani 1 1 d . . .
H313 H 0.2701 0.3470 -0.1516 0.035 Uiso 1 1 calc R . .
C314 C 0.3156(2) 0.31951(5) -0.2027(2) 0.0305(7) Uani 1 1 d . . .
H314 H 0.3211 0.3283 -0.2498 0.037 Uiso 1 1 calc R . .
C315 C 0.3380(2) 0.29574(5) -0.1931(2) 0.0285(7) Uani 1 1 d . . .
H315 H 0.3583 0.2882 -0.2338 0.034 Uiso 1 1 calc R . .
C316 C 0.33084(18) 0.28287(5) -0.12390(19) 0.0219(6) Uani 1 1 d . . .
H316 H 0.3472 0.2666 -0.1166 0.026 Uiso 1 1 calc R . .
C321 C 0.18955(16) 0.28726(5) 0.03465(18) 0.0190(5) Uani 1 1 d . . .
C322 C 0.10479(17) 0.27857(5) -0.01881(19) 0.0235(6) Uani 1 1 d . . .
H322 H 0.0987 0.2662 -0.0604 0.028 Uiso 1 1 calc R . .
C323 C 0.02885(19) 0.28813(6) -0.0110(2) 0.0329(7) Uani 1 1 d . . .
H323 H -0.0291 0.2822 -0.0472 0.039 Uiso 1 1 calc R . .
C324 C 0.0381(2) 0.30621(6) 0.0495(2) 0.0355(8) Uani 1 1 d . . .
H324 H -0.0137 0.3127 0.0545 0.043 Uiso 1 1 calc R . .
C325 C 0.1221(2) 0.31485(6) 0.1028(2) 0.0312(7) Uani 1 1 d . . .
H325 H 0.1281 0.3271 0.1447 0.037 Uiso 1 1 calc R . .
C326 C 0.19764(19) 0.30547(5) 0.0949(2) 0.0259(6) Uani 1 1 d . . .
H326 H 0.2553 0.3115 0.1308 0.031 Uiso 1 1 calc R . .
C331 C 0.38048(16) 0.28075(4) 0.12363(17) 0.0140(5) Uani 1 1 d . . .
C332 C 0.45422(16) 0.29433(5) 0.12741(18) 0.0190(5) Uani 1 1 d . . .
H332 H 0.4550 0.3013 0.0747 0.023 Uiso 1 1 calc R . .
C333 C 0.52600(18) 0.29759(5) 0.20859(19) 0.0243(6) Uani 1 1 d . . .
H333 H 0.5760 0.3068 0.2114 0.029 Uiso 1 1 calc R . .
C334 C 0.52522(18) 0.28751(5) 0.28560(19) 0.0260(6) Uani 1 1 d . . .
H334 H 0.5744 0.2900 0.3411 0.031 Uiso 1 1 calc R . .
C335 C 0.45262(18) 0.27382(5) 0.28189(18) 0.0228(6) Uani 1 1 d . . .
H335 H 0.4528 0.2667 0.3348 0.027 Uiso 1 1 calc R . .
C336 C 0.38019(17) 0.27046(5) 0.20182(17) 0.0184(5) Uani 1 1 d . . .
H336 H 0.3304 0.2612 0.1997 0.022 Uiso 1 1 calc R . .
P4 P 0.30681(4) 0.223102(12) 0.00389(4) 0.01477(13) Uani 1 1 d . . .
C411 C 0.22287(17) 0.20426(5) 0.01534(17) 0.0182(5) Uani 1 1 d . . .
C412 C 0.21578(19) 0.18022(5) -0.0059(2) 0.0269(6) Uani 1 1 d . . .
H412 H 0.2564 0.1730 -0.0271 0.032 Uiso 1 1 calc R . .
C413 C 0.1485(2) 0.16681(5) 0.0043(2) 0.0332(7) Uani 1 1 d . . .
H413 H 0.1434 0.1504 -0.0099 0.040 Uiso 1 1 calc R . .
C414 C 0.0893(2) 0.17721(6) 0.0348(2) 0.0343(7) Uani 1 1 d . . .
H414 H 0.0437 0.1678 0.0414 0.041 Uiso 1 1 calc R . .
C415 C 0.0951(2) 0.20107(6) 0.0558(2) 0.0322(7) Uani 1 1 d . . .
H415 H 0.0539 0.2081 0.0766 0.039 Uiso 1 1 calc R . .
C416 C 0.16237(18) 0.21456(5) 0.04604(19) 0.0246(6) Uani 1 1 d . . .
H416 H 0.1672 0.2310 0.0604 0.030 Uiso 1 1 calc R . .
C421 C 0.32594(18) 0.21236(5) -0.09052(18) 0.0202(6) Uani 1 1 d . . .
C422 C 0.3966(2) 0.19698(5) -0.0808(2) 0.0254(6) Uani 1 1 d . . .
H422 H 0.4379 0.1926 -0.0228 0.030 Uiso 1 1 calc R . .
C423 C 0.4067(2) 0.18809(5) -0.1561(2) 0.0342(8) Uani 1 1 d . . .
H423 H 0.4550 0.1777 -0.1494 0.041 Uiso 1 1 calc R . .
C424 C 0.3466(2) 0.19436(6) -0.2396(2) 0.0376(8) Uani 1 1 d . . .
H424 H 0.3535 0.1882 -0.2906 0.045 Uiso 1 1 calc R . .
C425 C 0.2759(2) 0.20965(6) -0.2504(2) 0.0361(8) Uani 1 1 d . . .
H425 H 0.2347 0.2138 -0.3086 0.043 Uiso 1 1 calc R . .
C426 C 0.2656(2) 0.21875(5) -0.17632(19) 0.0268(6) Uani 1 1 d . . .
H426 H 0.2176 0.2293 -0.1837 0.032 Uiso 1 1 calc R . .
C431 C 0.40891(16) 0.21934(4) 0.10068(17) 0.0157(5) Uani 1 1 d . . .
C432 C 0.48626(17) 0.23094(5) 0.10254(18) 0.0194(5) Uani 1 1 d . . .
H432 H 0.4836 0.2403 0.0532 0.023 Uiso 1 1 calc R . .
C433 C 0.56628(18) 0.22868(5) 0.1764(2) 0.0251(6) Uani 1 1 d . . .
H433 H 0.6189 0.2363 0.1775 0.030 Uiso 1 1 calc R . .
C434 C 0.56940(19) 0.21526(6) 0.2485(2) 0.0284(7) Uani 1 1 d . . .
H434 H 0.6245 0.2137 0.2990 0.034 Uiso 1 1 calc R . .
C435 C 0.49324(19) 0.20406(5) 0.24819(19) 0.0257(6) Uani 1 1 d . . .
H435 H 0.4960 0.1951 0.2986 0.031 Uiso 1 1 calc R . .
C436 C 0.41307(17) 0.20595(5) 0.17386(18) 0.0199(5) Uani 1 1 d . . .
H436 H 0.3609 0.1981 0.1729 0.024 Uiso 1 1 calc R . .
N3 N 0.44981(13) 0.07896(4) 0.20300(14) 0.0159(4) Uani 1 1 d . . .
P5 P 0.41245(4) 0.104249(11) 0.16456(4) 0.01296(12) Uani 1 1 d . . .
C511 C 0.38655(16) 0.12152(4) 0.24437(17) 0.0151(5) Uani 1 1 d . . .
C512 C 0.43508(17) 0.11831(5) 0.33547(18) 0.0192(5) Uani 1 1 d . . .
H512 H 0.4797 0.1063 0.3563 0.023 Uiso 1 1 calc R . .
C513 C 0.41788(19) 0.13275(5) 0.3958(2) 0.0267(6) Uani 1 1 d . . .
H513 H 0.4511 0.1306 0.4580 0.032 Uiso 1 1 calc R . .
C514 C 0.3534(2) 0.15014(5) 0.3667(2) 0.0293(7) Uani 1 1 d . . .
H514 H 0.3426 0.1600 0.4087 0.035 Uiso 1 1 calc R . .
C515 C 0.3044(2) 0.15333(5) 0.2764(2) 0.0304(7) Uani 1 1 d . . .
H515 H 0.2592 0.1652 0.2563 0.036 Uiso 1 1 calc R . .
C516 C 0.32096(18) 0.13922(5) 0.21512(19) 0.0230(6) Uani 1 1 d . . .
H516 H 0.2877 0.1416 0.1530 0.028 Uiso 1 1 calc R . .
C521 C 0.49622(15) 0.12052(4) 0.14117(16) 0.0145(5) Uani 1 1 d . . .
C522 C 0.55487(16) 0.10816(5) 0.11335(17) 0.0173(5) Uani 1 1 d . . .
H522 H 0.5508 0.0914 0.1076 0.021 Uiso 1 1 calc R . .
C523 C 0.61920(17) 0.12040(5) 0.09401(19) 0.0220(6) Uani 1 1 d . . .
H523 H 0.6598 0.1119 0.0761 0.026 Uiso 1 1 calc R . .
C524 C 0.62425(18) 0.14480(5) 0.10069(19) 0.0234(6) Uani 1 1 d . . .
H524 H 0.6679 0.1531 0.0867 0.028 Uiso 1 1 calc R . .
C525 C 0.56592(18) 0.15734(5) 0.1277(2) 0.0245(6) Uani 1 1 d . . .
H525 H 0.5697 0.1741 0.1323 0.029 Uiso 1 1 calc R . .
C526 C 0.50181(17) 0.14517(5) 0.14815(19) 0.0208(6) Uani 1 1 d . . .
H526 H 0.4619 0.1537 0.1668 0.025 Uiso 1 1 calc R . .
C531 C 0.31127(16) 0.10437(4) 0.06512(16) 0.0145(5) Uani 1 1 d . . .
C532 C 0.23291(16) 0.09549(5) 0.07032(18) 0.0178(5) Uani 1 1 d . . .
H532 H 0.2351 0.0888 0.1246 0.021 Uiso 1 1 calc R . .
C533 C 0.15260(17) 0.09640(5) -0.00340(19) 0.0226(6) Uani 1 1 d . . .
H533 H 0.0992 0.0906 0.0002 0.027 Uiso 1 1 calc R . .
C534 C 0.15024(18) 0.10588(5) -0.08291(19) 0.0250(6) Uani 1 1 d . . .
H534 H 0.0951 0.1065 -0.1337 0.030 Uiso 1 1 calc R . .
C535 C 0.22799(18) 0.11445(6) -0.08855(19) 0.0267(6) Uani 1 1 d . . .
H535 H 0.2258 0.1208 -0.1433 0.032 Uiso 1 1 calc R . .
C536 C 0.30888(17) 0.11378(5) -0.01449(17) 0.0196(5) Uani 1 1 d . . .
H536 H 0.3621 0.1197 -0.0182 0.024 Uiso 1 1 calc R . .
P6 P 0.44097(4) 0.051403(11) 0.18197(4) 0.01392(13) Uani 1 1 d . . .
C611 C 0.42448(16) 0.03634(5) 0.27132(17) 0.0166(5) Uani 1 1 d . . .
C612 C 0.39551(17) 0.04959(5) 0.32679(18) 0.0213(6) Uani 1 1 d . . .
H612 H 0.3846 0.0661 0.3165 0.026 Uiso 1 1 calc R . .
C613 C 0.38241(19) 0.03879(5) 0.39720(19) 0.0263(6) Uani 1 1 d . . .
H613 H 0.3615 0.0479 0.4341 0.032 Uiso 1 1 calc R . .
C614 C 0.3998(2) 0.01489(5) 0.4133(2) 0.0312(7) Uani 1 1 d . . .
H614 H 0.3908 0.0075 0.4614 0.037 Uiso 1 1 calc R . .
C615 C 0.4302(2) 0.00171(5) 0.3594(2) 0.0372(8) Uani 1 1 d . . .
H615 H 0.4428 -0.0147 0.3712 0.045 Uiso 1 1 calc R . .
C616 C 0.4425(2) 0.01213(5) 0.2886(2) 0.0294(7) Uani 1 1 d . . .
H616 H 0.4631 0.0029 0.2518 0.035 Uiso 1 1 calc R . .
C621 C 0.35239(16) 0.04335(4) 0.07787(17) 0.0154(5) Uani 1 1 d . . .
C622 C 0.35675(18) 0.05149(5) -0.00125(18) 0.0210(6) Uani 1 1 d . . .
H622 H 0.4068 0.0606 0.0010 0.025 Uiso 1 1 calc R . .
C623 C 0.28871(19) 0.04633(5) -0.08258(19) 0.0252(6) Uani 1 1 d . . .
H623 H 0.2915 0.0521 -0.1361 0.030 Uiso 1 1 calc R . .
C624 C 0.21660(19) 0.03280(5) -0.0858(2) 0.0277(6) Uani 1 1 d . . .
H624 H 0.1694 0.0294 -0.1417 0.033 Uiso 1 1 calc R . .
C625 C 0.21263(19) 0.02417(6) -0.0083(2) 0.0306(7) Uani 1 1 d . . .
H625 H 0.1634 0.0146 -0.0113 0.037 Uiso 1 1 calc R . .
C626 C 0.28003(18) 0.02940(5) 0.0738(2) 0.0243(6) Uani 1 1 d . . .
H626 H 0.2770 0.0235 0.1271 0.029 Uiso 1 1 calc R . .
C631 C 0.54216(16) 0.03991(5) 0.17610(17) 0.0170(5) Uani 1 1 d . . .
C632 C 0.62335(17) 0.05178(5) 0.21953(18) 0.0206(6) Uani 1 1 d . . .
H632 H 0.6255 0.0659 0.2523 0.025 Uiso 1 1 calc R . .
C633 C 0.70101(18) 0.04291(6) 0.2147(2) 0.0286(7) Uani 1 1 d . . .
H633 H 0.7563 0.0510 0.2437 0.034 Uiso 1 1 calc R . .
C634 C 0.69819(19) 0.02240(6) 0.1679(2) 0.0292(7) Uani 1 1 d . . .
H634 H 0.7514 0.0166 0.1640 0.035 Uiso 1 1 calc R . .
C635 C 0.6190(2) 0.01024(5) 0.1269(2) 0.0317(7) Uani 1 1 d . . .
H635 H 0.6180 -0.0042 0.0964 0.038 Uiso 1 1 calc R . .
C636 C 0.54024(18) 0.01905(5) 0.1301(2) 0.0249(6) Uani 1 1 d . . .
H636 H 0.4853 0.0108 0.1009 0.030 Uiso 1 1 calc R . .
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
Fe1A C12A 1.761(3) . ?
Fe1A C13A 1.779(3) . ?
Fe1A C11A 1.789(3) . ?
Fe1A B4A 1.996(3) . ?
Fe1A B8A 2.205(3) . ?
Fe1A B10A 2.213(3) . ?
Fe1A Fe2A 2.7033(6) . ?
Fe2A C24A 1.773(3) . ?
Fe2A C23A 1.799(3) . ?
Fe2A C22A 1.803(3) . ?
Fe2A C21A 1.810(3) . ?
Fe2A B4A 2.140(3) . ?
B1A B2A 1.738(5) . ?
B1A B4A 1.753(4) . ?
B1A B10A 1.786(5) . ?
B1A B3A 1.801(4) . ?
B1A B5A 1.812(5) . ?
B1A H1A 1.12(3) . ?
B2A C6A 1.666(5) . ?
B2A B3A 1.743(4) . ?
B2A B5A 1.778(5) . ?
B2A B7A 1.784(5) . ?
B2A H2A 1.14(3) . ?
B3A B4A 1.763(4) . ?
B3A B8A 1.791(5) . ?
B3A B7A 1.819(5) . ?
B3A H3A 1.16(3) . ?
B4A B10A 1.772(4) . ?
B4A B8A 1.778(4) . ?
B5A C6A 1.732(5) . ?
B5A B10A 1.876(5) . ?
B5A H5A 1.13(3) . ?
B5A H1MA 1.30(3) . ?
C6A B7A 1.723(4) . ?
C6A H61A 0.89(3) . ?
C6A H62A 0.94(3) . ?
B7A B8A 1.880(5) . ?
B7A H7A 1.07(3) . ?
B7A H2MA 1.26(3) . ?
B8A H2MA 1.24(3) . ?
B8A H8A 1.09(3) . ?
B10A H1MA 1.33(3) . ?
B10A H10A 1.07(3) . ?
C11A O11A 1.144(3) . ?
C12A O12A 1.160(3) . ?
C13A O13A 1.144(4) . ?
C21A O21A 1.140(4) . ?
C22A O22A 1.142(4) . ?
C23A O23A 1.141(4) . ?
C24A O24A 1.139(4) . ?
Fe1B C12B 1.763(3) . ?
Fe1B C13B 1.782(3) . ?
Fe1B C11B 1.783(3) . ?
Fe1B B4B 1.993(3) . ?
Fe1B B10B 2.232(3) . ?
Fe1B B8B 2.241(3) . ?
Fe1B Fe2B 2.6853(6) . ?
Fe2B C24B 1.777(3) . ?
Fe2B C23B 1.800(3) . ?
Fe2B C22B 1.801(3) . ?
Fe2B C21B 1.807(3) . ?
Fe2B B4B 2.137(3) . ?
B1B B2B 1.747(5) . ?
B1B B4B 1.757(4) . ?
B1B B10B 1.790(5) . ?
B1B B3B 1.804(5) . ?
B1B B5B 1.828(5) . ?
B1B H1B 1.06(3) . ?
B2B C6B 1.660(5) . ?
B2B B3B 1.739(5) . ?
B2B B7B 1.778(5) . ?
B2B B5B 1.791(5) . ?
B2B H2B 1.10(3) . ?
B3B B4B 1.768(4) . ?
B3B B8B 1.787(5) . ?
B3B B7B 1.812(5) . ?
B3B H3B 1.11(3) . ?
B4B B10B 1.773(4) . ?
B4B B8B 1.785(4) . ?
B5B C6B 1.728(4) . ?
B5B B10B 1.876(5) . ?
B5B H5B 1.02(3) . ?
B5B H1MB 1.27(3) . ?
C6B B7B 1.726(5) . ?
C6B H61B 0.95(3) . ?
C6B H62B 0.90(3) . ?
B7B B8B 1.885(5) . ?
B7B H7B 1.08(3) . ?
B7B H2MB 1.24(3) . ?
B8B H2MB 1.30(3) . ?
B8B H8B 1.09(3) . ?
B10B H1MB 1.27(3) . ?
B10B H10B 1.11(3) . ?
C11B O11B 1.151(3) . ?
C12B O12B 1.153(3) . ?
C13B O13B 1.152(3) . ?
C21B O21B 1.147(3) . ?
C22B O22B 1.147(3) . ?
C23B O23B 1.146(3) . ?
C24B O24B 1.152(4) . ?
Fe1C C12C 1.762(3) . ?
Fe1C C13C 1.781(3) . ?
Fe1C C11C 1.783(3) . ?
Fe1C B4C 1.988(3) . ?
Fe1C B10C 2.221(3) . ?
Fe1C B8C 2.222(3) . ?
Fe1C Fe2C 2.7043(6) . ?
Fe2C C24C 1.772(3) . ?
Fe2C C23C 1.800(3) . ?
Fe2C C21C 1.800(3) . ?
Fe2C C22C 1.800(3) . ?
Fe2C B4C 2.145(3) . ?
B1C B2C 1.741(5) . ?
B1C B4C 1.766(5) . ?
B1C B10C 1.794(4) . ?
B1C B3C 1.806(5) . ?
B1C B5C 1.815(5) . ?
B1C H1C 1.05(3) . ?
B2C C6C 1.665(5) . ?
B2C B3C 1.735(5) . ?
B2C B7C 1.772(6) . ?
B2C B5C 1.785(5) . ?
B2C H2C 1.07(3) . ?
B3C B4C 1.761(4) . ?
B3C B8C 1.785(5) . ?
B3C B7C 1.814(5) . ?
B3C H3C 1.06(3) . ?
B4C B8C 1.777(4) . ?
B4C B10C 1.782(4) . ?
B5C C6C 1.728(5) . ?
B5C B10C 1.867(5) . ?
B5C H5C 1.08(3) . ?
B5C H1MC 1.25(3) . ?
C6C B7C 1.735(6) . ?
C6C H61C 0.92(4) . ?
C6C H62C 0.98(4) . ?
B7C B8C 1.869(5) . ?
B7C H7C 1.08(3) . ?
B7C H2MC 1.22(3) . ?
B8C H2MC 1.29(3) . ?
B8C H8C 1.10(3) . ?
B10C H1MC 1.30(3) . ?
B10C H10C 1.12(3) . ?
C11C O11C 1.141(3) . ?
C12C O12C 1.150(3) . ?
C13C O13C 1.143(3) . ?
C21C O21C 1.149(4) . ?
C22C O22C 1.146(3) . ?
C23C O23C 1.146(3) . ?
C24C O24C 1.144(3) . ?
N1 P2 1.576(2) . ?
N1 P1 1.582(2) . ?
P1 C131 1.788(3) . ?
P1 C121 1.799(3) . ?
P1 C111 1.806(3) . ?
C111 C112 1.380(4) . ?
C111 C116 1.402(4) . ?
C112 C113 1.385(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.381(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.383(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.375(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.386(4) . ?
C121 C126 1.386(3) . ?
C122 C123 1.387(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(4) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.394(4) . ?
C131 C136 1.401(3) . ?
C132 C133 1.385(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.377(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.376(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.384(4) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C221 1.797(3) . ?
P2 C231 1.799(3) . ?
P2 C211 1.809(2) . ?
C211 C216 1.391(4) . ?
C211 C212 1.396(4) . ?
C212 C213 1.385(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.387(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.384(4) . ?
C214 H214 0.9500 . ?
C215 C216 1.391(4) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.390(4) . ?
C221 C226 1.393(3) . ?
C222 C223 1.388(4) . ?
C222 H222 0.9500 . ?
C223 C224 1.383(4) . ?
C223 H223 0.9500 . ?
C224 C225 1.378(4) . ?
C224 H224 0.9500 . ?
C225 C226 1.384(4) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.388(3) . ?
C231 C232 1.395(4) . ?
C232 C233 1.384(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.385(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.382(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.387(4) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
N2 P3 1.572(2) . ?
N2 P4 1.580(2) . ?
P3 C321 1.795(2) . ?
P3 C311 1.797(3) . ?
P3 C331 1.797(3) . ?
C311 C312 1.395(4) . ?
C311 C316 1.395(4) . ?
C312 C313 1.390(4) . ?
C312 H312 0.9500 . ?
C313 C314 1.381(4) . ?
C313 H313 0.9500 . ?
C314 C315 1.381(4) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(4) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.391(4) . ?
C321 C322 1.394(4) . ?
C322 C323 1.398(4) . ?
C322 H322 0.9500 . ?
C323 C324 1.386(5) . ?
C323 H323 0.9500 . ?
C324 C325 1.384(5) . ?
C324 H324 0.9500 . ?
C325 C326 1.389(4) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.402(3) . ?
C331 C336 1.404(3) . ?
C332 C333 1.387(4) . ?
C332 H332 0.9500 . ?
C333 C334 1.385(4) . ?
C333 H333 0.9500 . ?
C334 C335 1.390(4) . ?
C334 H334 0.9500 . ?
C335 C336 1.381(4) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
P4 C431 1.792(3) . ?
P4 C421 1.795(3) . ?
P4 C411 1.796(3) . ?
C411 C412 1.392(4) . ?
C411 C416 1.395(4) . ?
C412 C413 1.391(4) . ?
C412 H412 0.9500 . ?
C413 C414 1.378(4) . ?
C413 H413 0.9500 . ?
C414 C415 1.381(4) . ?
C414 H414 0.9500 . ?
C415 C416 1.392(4) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C422 1.396(4) . ?
C421 C426 1.401(4) . ?
C422 C423 1.396(4) . ?
C422 H422 0.9500 . ?
C423 C424 1.371(5) . ?
C423 H423 0.9500 . ?
C424 C425 1.390(5) . ?
C424 H424 0.9500 . ?
C425 C426 1.385(4) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.392(4) . ?
C431 C432 1.406(3) . ?
C432 C433 1.383(4) . ?
C432 H432 0.9500 . ?
C433 C434 1.384(4) . ?
C433 H433 0.9500 . ?
C434 C435 1.387(4) . ?
C434 H434 0.9500 . ?
C435 C436 1.387(4) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
N3 P5 1.578(2) . ?
N3 P6 1.584(2) . ?
P5 C531 1.794(2) . ?
P5 C521 1.803(2) . ?
P5 C511 1.806(3) . ?
C511 C512 1.391(4) . ?
C511 C516 1.398(4) . ?
C512 C513 1.389(4) . ?
C512 H512 0.9500 . ?
C513 C514 1.374(4) . ?
C513 H513 0.9500 . ?
C514 C515 1.382(4) . ?
C514 H514 0.9500 . ?
C515 C516 1.386(4) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C526 1.393(4) . ?
C521 C522 1.394(3) . ?
C522 C523 1.389(3) . ?
C522 H522 0.9500 . ?
C523 C524 1.379(4) . ?
C523 H523 0.9500 . ?
C524 C525 1.388(4) . ?
C524 H524 0.9500 . ?
C525 C526 1.393(4) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?
C531 C536 1.390(4) . ?
C531 C532 1.401(3) . ?
C532 C533 1.381(4) . ?
C532 H532 0.9500 . ?
C533 C534 1.391(4) . ?
C533 H533 0.9500 . ?
C534 C535 1.389(4) . ?
C534 H534 0.9500 . ?
C535 C536 1.389(4) . ?
C535 H535 0.9500 . ?
C536 H536 0.9500 . ?
P6 C621 1.795(3) . ?
P6 C611 1.798(3) . ?
P6 C631 1.805(2) . ?
C611 C612 1.392(4) . ?
C611 C616 1.400(4) . ?
C612 C613 1.390(4) . ?
C612 H612 0.9500 . ?
C613 C614 1.380(4) . ?
C613 H613 0.9500 . ?
C614 C615 1.386(4) . ?
C614 H614 0.9500 . ?
C615 C616 1.379(4) . ?
C615 H615 0.9500 . ?
C616 H616 0.9500 . ?
C621 C626 1.394(3) . ?
C621 C622 1.399(4) . ?
C622 C623 1.380(4) . ?
C622 H622 0.9500 . ?
C623 C624 1.381(4) . ?
C623 H623 0.9500 . ?
C624 C625 1.381(4) . ?
C624 H624 0.9500 . ?
C625 C626 1.385(4) . ?
C625 H625 0.9500 . ?
C626 H626 0.9500 . ?
C631 C636 1.388(4) . ?
C631 C632 1.395(4) . ?
C632 C633 1.388(4) . ?
C632 H632 0.9500 . ?
C633 C634 1.375(4) . ?
C633 H633 0.9500 . ?
C634 C635 1.374(4) . ?
C634 H634 0.9500 . ?
C635 C636 1.393(4) . ?
C635 H635 0.9500 . ?
C636 H636 0.9500 . ?
