#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060295.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_4060295
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0489913
_journal_year                    2005
_chemical_formula_sum            'C75 H81 B F24 Fe N4 O3'
_chemical_formula_weight         1609.1
_chemical_name_common            holeg01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.0460(10)
_cell_angle_beta                 98.3700(10)
_cell_angle_gamma                92.1920(10)
_cell_formula_units_Z            2
_cell_length_a                   12.7104(9)
_cell_length_b                   17.6036(12)
_cell_length_c                   19.4980(14)
_cell_measurement_temperature    293(2)
_cell_volume                     4008.9(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.333
_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_database_code               4060295
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
C11 C -0.0989(3) 0.2781(2) 0.5482(2) 0.0420(8) Uani 1 1 d . . .
C12 C -0.0372(3) 0.2737(2) 0.70724(19) 0.0388(7) Uani 1 1 d . . .
C13 C 0.3668(3) 0.2928(2) 0.6390(2) 0.0413(8) Uani 1 1 d . . .
C14 C 0.4017(14) 0.2464(10) 0.8330(8) 0.42(2) Uani 1 1 d . . .
H14A H 0.3575 0.2025 0.8357 0.637 Uiso 1 1 calc R . .
H14B H 0.4548 0.2684 0.8773 0.637 Uiso 1 1 calc R . .
H14C H 0.4362 0.2263 0.7902 0.637 Uiso 1 1 calc R . .
C15 C 0.3560(2) 0.29673(19) 0.10799(18) 0.0341(7) Uani 1 1 d . . .
C16 C 0.3604(2) 0.3007(2) 0.23976(18) 0.0344(7) Uani 1 1 d . . .
C17 C 0.1695(3) 0.2565(2) 0.14510(19) 0.0365(7) Uani 1 1 d . . .
C18 C 0.3149(3) 0.1525(2) 0.1254(2) 0.0378(7) Uani 1 1 d . . .
C21 C 0.0057(2) 0.25670(18) 0.58479(18) 0.0332(7) Uani 1 1 d . . .
C22 C -0.0331(3) 0.3526(2) 0.7617(2) 0.0479(9) Uani 1 1 d . . .
C23 C 0.3979(3) 0.3750(3) 0.6866(2) 0.0506(9) Uani 1 1 d . . .
C24 C 0.3425(5) 0.3039(5) 0.8274(3) 0.105(2) Uani 1 1 d . . .
H24A H 0.3742 0.3312 0.7989 0.126 Uiso 1 1 calc R . .
H24B H 0.343 0.3441 0.8769 0.126 Uiso 1 1 calc R . .
C25 C 0.4519(2) 0.27375(19) 0.08290(19) 0.0350(7) Uani 1 1 d . . .
H25 H 0.4799 0.2278 0.0883 0.042 Uiso 1 1 calc R . .
C26 C 0.4575(3) 0.2798(2) 0.2680(2) 0.0408(8) Uani 1 1 d . . .
H26 H 0.4833 0.2317 0.2399 0.049 Uiso 1 1 calc R . .
C27 C 0.1109(3) 0.2568(2) 0.2004(2) 0.0432(8) Uani 1 1 d . . .
H27 H 0.1468 0.2564 0.2454 0.052 Uiso 1 1 calc R . .
C28 C 0.3147(3) 0.1055(2) 0.0508(2) 0.0415(8) Uani 1 1 d . . .
H28 H 0.3086 0.1313 0.0165 0.05 Uiso 1 1 calc R . .
C31 C 0.0836(2) 0.22247(19) 0.53031(18) 0.0332(6) Uani 1 1 d . . .
H31 H 0.0529 0.2283 0.4836 0.04 Uiso 1 1 calc R . .
C32 C -0.0977(4) 0.3635(3) 0.8159(2) 0.0614(12) Uani 1 1 d . . .
H32 H -0.0968 0.4151 0.8524 0.074 Uiso 1 1 calc R . .
C33 C 0.5061(3) 0.3970(3) 0.7149(3) 0.0648(12) Uani 1 1 d . . .
H33 H 0.5292 0.451 0.7452 0.078 Uiso 1 1 calc R . .
C34 C 0.1731(4) 0.2565(3) 0.8439(2) 0.0613(11) Uani 1 1 d . . .
H34A H 0.1053 0.2262 0.8163 0.074 Uiso 1 1 calc R . .
H34B H 0.1583 0.3074 0.8805 0.074 Uiso 1 1 calc R . .
C35 C 0.5067(3) 0.3176(2) 0.0502(2) 0.0400(7) Uani 1 1 d . A .
C36 C 0.5173(3) 0.3287(2) 0.3371(2) 0.0445(8) Uani 1 1 d . B .
C37 C -0.0002(3) 0.2576(3) 0.1900(2) 0.0529(10) Uani 1 1 d . . .
C38 C 0.3231(3) 0.0220(2) 0.0252(2) 0.0516(9) Uani 1 1 d . . .
C41 C 0.2008(3) 0.25897(19) 0.54851(19) 0.0359(7) Uani 1 1 d . . .
C42 C -0.1622(4) 0.3000(4) 0.8165(3) 0.0700(14) Uani 1 1 d . . .
H42 H -0.2057 0.309 0.8526 0.084 Uiso 1 1 calc R . .
C43 C 0.5801(3) 0.3402(3) 0.6991(3) 0.0720(14) Uani 1 1 d . . .
H43 H 0.6521 0.3563 0.7185 0.086 Uiso 1 1 calc R . .
C44 C 0.2318(5) 0.2081(4) 0.8831(3) 0.0891(18) Uani 1 1 d . . .
H44A H 0.3068 0.2258 0.8937 0.134 Uiso 1 1 calc R . .
H44B H 0.2203 0.1511 0.8519 0.134 Uiso 1 1 calc R . .
H44C H 0.2061 0.2162 0.9289 0.134 Uiso 1 1 calc R . .
C45 C 0.4678(3) 0.3862(2) 0.0404(2) 0.0417(8) Uani 1 1 d . . .
H45 H 0.5038 0.4148 0.0175 0.05 Uiso 1 1 calc R . .
C46 C 0.4824(3) 0.4007(2) 0.3800(2) 0.0449(8) Uani 1 1 d . . .
H46 H 0.5221 0.4334 0.4259 0.054 Uiso 1 1 calc R . .
C47 C -0.0561(3) 0.2591(3) 0.1243(2) 0.0546(10) Uani 1 1 d . . .
H47 H -0.1296 0.2616 0.1181 0.066 Uiso 1 1 calc R . .
C48 C 0.3313(3) -0.0194(2) 0.0736(3) 0.0554(10) Uani 1 1 d . . .
H48 H 0.3372 -0.0754 0.0568 0.066 Uiso 1 1 calc R . .
C51 C 0.2418(3) 0.2682(3) 0.4798(2) 0.0495(9) Uani 1 1 d . . .
C52 C -0.1632(3) 0.2222(3) 0.7635(3) 0.0634(12) Uani 1 1 d . . .
H52 H -0.2065 0.1792 0.765 0.076 Uiso 1 1 calc R . .
C53 C 0.5477(3) 0.2608(3) 0.6553(3) 0.0661(12) Uani 1 1 d . . .
H53 H 0.5983 0.2232 0.6463 0.079 Uiso 1 1 calc R . .
C55 C 0.3736(3) 0.4109(2) 0.0659(2) 0.0414(8) Uani 1 1 d . . .
C56 C 0.3867(3) 0.4229(2) 0.3530(2) 0.0417(8) Uani 1 1 d . . .
C57 C -0.0003(3) 0.2571(3) 0.0683(2) 0.0492(9) Uani 1 1 d . C .
C58 C 0.3305(3) 0.0257(2) 0.1482(3) 0.0557(10) Uani 1 1 d . D .
C61 C -0.0710(4) 0.3549(3) 0.5311(3) 0.0646(12) Uani 1 1 d . . .
H61A H -0.1332 0.3672 0.5042 0.097 Uiso 1 1 calc R . .
H61B H -0.0153 0.3448 0.5015 0.097 Uiso 1 1 calc R . .
H61C H -0.0471 0.4003 0.577 0.097 Uiso 1 1 calc R . .
C62 C -0.1005(3) 0.2073(2) 0.7082(2) 0.0467(8) Uani 1 1 d . . .
C63 C 0.4398(3) 0.2338(3) 0.6232(2) 0.0512(9) Uani 1 1 d . . .
C65 C 0.3194(3) 0.3667(2) 0.09868(19) 0.0378(7) Uani 1 1 d . . .
H65 H 0.2563 0.3844 0.115 0.045 Uiso 1 1 calc R . .
C66 C 0.3274(3) 0.3736(2) 0.28458(19) 0.0363(7) Uani 1 1 d . . .
H66 H 0.263 0.3901 0.2681 0.044 Uiso 1 1 calc R . .
C67 C 0.1103(3) 0.2556(2) 0.0785(2) 0.0416(8) Uani 1 1 d . . .
H67 H 0.1459 0.2538 0.0397 0.05 Uiso 1 1 calc R . .
C68 C 0.3214(3) 0.1093(2) 0.1734(2) 0.0465(8) Uani 1 1 d . . .
H68 H 0.3196 0.1373 0.2236 0.056 Uiso 1 1 calc R . .
C71 C -0.1441(3) 0.2054(3) 0.4754(2) 0.0642(12) Uani 1 1 d . . .
H71A H -0.1495 0.1561 0.4857 0.096 Uiso 1 1 calc R . .
H71B H -0.0973 0.1996 0.4398 0.096 Uiso 1 1 calc R . .
H71C H -0.2136 0.2151 0.4554 0.096 Uiso 1 1 calc R . .
C72 C 0.0353(3) 0.4264(2) 0.7639(2) 0.0585(11) Uani 1 1 d . . .
H72 H 0.0764 0.4081 0.7231 0.07 Uiso 1 1 calc R . .
C73 C 0.3166(3) 0.4374(2) 0.7089(2) 0.0577(10) Uani 1 1 d . . .
H73 H 0.2559 0.4098 0.7192 0.069 Uiso 1 1 calc R . .
C75 C 0.6107(3) 0.2914(3) 0.0264(3) 0.0551(10) Uani 1 1 d . . .
C76 C 0.6188(3) 0.3007(3) 0.3659(2) 0.0623(12) Uani 1 1 d . . .
C77 C -0.0581(4) 0.2586(4) 0.2510(3) 0.0793(16) Uani 1 1 d . . .
C78 C 0.3257(5) -0.0243(3) -0.0546(3) 0.0721(13) Uani 1 1 d . . .
C81 C -0.1894(3) 0.2968(2) 0.5944(2) 0.0480(9) Uani 1 1 d . . .
H81A H -0.1643 0.3408 0.6411 0.072 Uiso 1 1 calc R . .
H81B H -0.2116 0.249 0.6035 0.072 Uiso 1 1 calc R . .
H81C H -0.2488 0.3122 0.5675 0.072 Uiso 1 1 calc R . .
C82 C -0.0323(5) 0.4932(3) 0.7530(3) 0.0902(18) Uani 1 1 d . . .
H82A H -0.0764 0.472 0.7045 0.135 Uiso 1 1 calc R . .
H82B H 0.0141 0.5395 0.757 0.135 Uiso 1 1 calc R . .
H82C H -0.0767 0.5097 0.7906 0.135 Uiso 1 1 calc R . .
C83 C 0.2730(5) 0.4683(3) 0.6476(3) 0.0835(15) Uani 1 1 d . . .
H83A H 0.2297 0.512 0.6671 0.125 Uiso 1 1 calc R . .
H83B H 0.2304 0.4245 0.6069 0.125 Uiso 1 1 calc R . .
H83C H 0.3314 0.488 0.6303 0.125 Uiso 1 1 calc R . .
C85 C 0.3293(4) 0.4841(3) 0.0559(3) 0.0611(12) Uani 1 1 d . . .
C86 C 0.3463(3) 0.4999(2) 0.3996(2) 0.0570(10) Uani 1 1 d . . .
C87 C -0.0587(4) 0.2619(4) -0.0023(3) 0.0683(15) Uani 1 1 d . . .
C88 C 0.3396(6) -0.0177(4) 0.2015(4) 0.0889(18) Uani 1 1 d . . .
C91 C 0.1707(4) 0.3212(3) 0.4477(3) 0.0647(12) Uani 1 1 d . . .
H91A H 0.0992 0.2948 0.4305 0.097 Uiso 1 1 calc R . .
H91B H 0.1987 0.3276 0.4067 0.097 Uiso 1 1 calc R . .
H91C H 0.17 0.3739 0.4858 0.097 Uiso 1 1 calc R . .
C92 C 0.1143(5) 0.4642(3) 0.8371(3) 0.0858(17) Uani 1 1 d . . .
H92A H 0.0761 0.4773 0.8783 0.129 Uiso 1 1 calc R . .
H92B H 0.1518 0.5131 0.8383 0.129 Uiso 1 1 calc R . .
H92C H 0.1645 0.4259 0.8408 0.129 Uiso 1 1 calc R . .
C93 C 0.3595(5) 0.5115(4) 0.7800(4) 0.103(2) Uani 1 1 d . . .
H93A H 0.3848 0.4932 0.8197 0.154 Uiso 1 1 calc R . .
H93B H 0.3033 0.546 0.7935 0.154 Uiso 1 1 calc R . .
H93C H 0.4172 0.5417 0.7712 0.154 Uiso 1 1 calc R . .
C101 C 0.2314(4) 0.1821(3) 0.4189(2) 0.0630(11) Uani 1 1 d . . .
H10A H 0.2768 0.1482 0.4364 0.094 Uiso 1 1 calc R . .
H10B H 0.2523 0.1858 0.3748 0.094 Uiso 1 1 calc R . .
H10C H 0.1585 0.1588 0.4076 0.094 Uiso 1 1 calc R . .
C102 C -0.1045(3) 0.1193(2) 0.6527(3) 0.0539(10) Uani 1 1 d . . .
H102 H -0.0596 0.1194 0.6159 0.065 Uiso 1 1 calc R . .
C103 C 0.4108(3) 0.1443(3) 0.5752(3) 0.0583(10) Uani 1 1 d . . .
H103 H 0.3343 0.1367 0.555 0.07 Uiso 1 1 calc R . .
C111 C 0.3578(3) 0.3063(3) 0.4943(2) 0.0587(11) Uani 1 1 d . . .
H11A H 0.366 0.3592 0.5336 0.088 Uiso 1 1 calc R . .
H11B H 0.374 0.3119 0.4497 0.088 Uiso 1 1 calc R . .
H11C H 0.4055 0.2716 0.5086 0.088 Uiso 1 1 calc R . .
C112 C -0.2170(4) 0.0833(3) 0.6109(3) 0.0680(12) Uani 1 1 d . . .
H11D H -0.2636 0.0859 0.6461 0.102 Uiso 1 1 calc R . .
H11E H -0.2153 0.0273 0.5792 0.102 Uiso 1 1 calc R . .
H11F H -0.2429 0.114 0.5811 0.102 Uiso 1 1 calc R . .
C113 C 0.4308(4) 0.0906(3) 0.6211(3) 0.0754(14) Uani 1 1 d . . .
H11G H 0.5049 0.0986 0.6432 0.113 Uiso 1 1 calc R . .
H11H H 0.4123 0.0342 0.5893 0.113 Uiso 1 1 calc R . .
H11I H 0.3878 0.105 0.6596 0.113 Uiso 1 1 calc R . .
C121 C 0.1328(3) 0.0443(2) 0.5729(2) 0.0405(7) Uani 1 1 d . . .
H121 H 0.1105 -0.0034 0.5315 0.049 Uiso 1 1 calc R . .
C122 C -0.0575(4) 0.0638(3) 0.6937(3) 0.0751(15) Uani 1 1 d . . .
H12A H -0.1058 0.0563 0.7248 0.113 Uiso 1 1 calc R . .
H12B H 0.0101 0.0893 0.724 0.113 Uiso 1 1 calc R . .
H12C H -0.048 0.0117 0.6577 0.113 Uiso 1 1 calc R . .
C123 C 0.4710(4) 0.1150(3) 0.5099(3) 0.0731(13) Uani 1 1 d . . .
H12D H 0.4598 0.149 0.481 0.11 Uiso 1 1 calc R . .
H12E H 0.4453 0.0594 0.4792 0.11 Uiso 1 1 calc R . .
H12F H 0.546 0.1182 0.5284 0.11 Uiso 1 1 calc R . .
C131 C 0.1780(3) 0.0454(2) 0.6429(2) 0.0465(8) Uani 1 1 d . . .
C141 C 0.2314(6) -0.0306(3) 0.7208(3) 0.0875(18) Uani 1 1 d . . .
H14D H 0.2238 0.0208 0.7599 0.105 Uiso 1 1 calc R . .
H14E H 0.1903 -0.0736 0.7284 0.105 Uiso 1 1 calc R . .
C151 C 0.3330(8) -0.0445(8) 0.7265(4) 0.188(6) Uani 1 1 d . . .
H15A H 0.3421 -0.0905 0.7414 0.282 Uiso 1 1 calc R . .
H15B H 0.3754 0.0029 0.7631 0.282 Uiso 1 1 calc R . .
H15C H 0.3554 -0.0559 0.6792 0.282 Uiso 1 1 calc R . .
O11 O 0.2069(2) 0.11061(15) 0.69878(13) 0.0442(6) Uani 1 1 d . . .
O14 O 0.2338(2) 0.27462(16) 0.79233(13) 0.0478(6) Uani 1 1 d . . .
O21 O 0.1877(3) -0.02713(17) 0.64892(17) 0.0709(9) Uani 1 1 d . . .
F17 F -0.0243(4) 0.2088(3) 0.2855(2) 0.1284(15) Uani 1 1 d . . .
F18 F 0.2892(8) 0.0084(3) -0.0978(2) 0.243(5) Uani 1 1 d . . .
F27 F -0.0388(4) 0.3289(3) 0.3081(2) 0.1370(16) Uani 1 1 d . . .
F28 F 0.4087(4) -0.0514(5) -0.0689(2) 0.236(4) Uani 1 1 d . . .
F37 F -0.1586(3) 0.2395(5) 0.2310(2) 0.196(3) Uani 1 1 d . . .
F38 F 0.2618(5) -0.0910(3) -0.0823(3) 0.187(3) Uani 1 1 d . . .
F45A F 0.3252(4) 0.4847(2) -0.0110(2) 0.1094(13) Uani 1 1 d . . .
F46 F 0.4223(2) 0.56187(15) 0.43327(15) 0.0749(8) Uani 1 1 d . . .
F55A F 0.3980(5) 0.5501(2) 0.0904(3) 0.169(3) Uani 1 1 d . . .
F56 F 0.3079(3) 0.49132(18) 0.4571(2) 0.1139(14) Uani 1 1 d . . .
F65A F 0.2444(5) 0.4996(4) 0.0754(5) 0.278(5) Uani 1 1 d . . .
F66 F 0.2750(3) 0.5271(2) 0.3615(2) 0.151(2) Uani 1 1 d . . .
Fe1 Fe 0.17895(4) 0.21486(3) 0.67768(2) 0.03237(14) Uani 1 1 d . . .
B1 B 0.2984(3) 0.2501(2) 0.1544(2) 0.0348(8) Uani 1 1 d . . .
N11 N 0.0326(2) 0.25828(15) 0.65126(15) 0.0331(6) Uani 1 1 d . . .
N21 N 0.2529(2) 0.26787(16) 0.61269(15) 0.0340(6) Uani 1 1 d . . .
N31 N 0.0824(2) 0.13152(16) 0.51338(15) 0.0352(6) Uani 1 1 d . . .
N41 N 0.1248(2) 0.11933(16) 0.57166(15) 0.0334(6) Uani 1 1 d . . .
F15A F 0.6816(8) 0.2897(11) 0.0792(5) 0.136(7) Uani 0.62(2) 1 d P A 1
F25A F 0.6479(9) 0.3305(8) -0.0120(10) 0.094(4) Uani 0.62(2) 1 d P A 1
F35A F 0.5965(8) 0.2152(4) -0.0209(7) 0.107(4) Uani 0.62(2) 1 d P A 1
F15B F 0.6852(10) 0.3546(6) 0.0439(15) 0.093(6) Uani 0.38(2) 1 d P A 2
F25B F 0.6076(10) 0.247(2) -0.0387(8) 0.162(13) Uani 0.38(2) 1 d P A 2
F35B F 0.6590(17) 0.255(2) 0.064(2) 0.181(15) Uani 0.38(2) 1 d P A 2
F16A F 0.5988(14) 0.2524(12) 0.4005(12) 0.109(5) Uani 0.65(4) 1 d P B 3
F26A F 0.6730(11) 0.2680(18) 0.3160(7) 0.102(5) Uani 0.65(4) 1 d P B 3
F36A F 0.6813(12) 0.3649(8) 0.4177(8) 0.119(5) Uani 0.65(4) 1 d P B 3
F16B F 0.7032(15) 0.3533(16) 0.389(3) 0.105(9) Uani 0.35(4) 1 d P B 4
F26B F 0.652(2) 0.2334(14) 0.3158(15) 0.097(8) Uani 0.35(4) 1 d P B 4
F36B F 0.613(3) 0.279(4) 0.423(3) 0.142(15) Uani 0.35(4) 1 d P B 4
F57A F -0.1537(3) 0.2168(5) -0.0254(3) 0.099(2) Uani 0.836(18) 1 d P C 5
F67A F -0.0090(5) 0.2309(6) -0.0598(3) 0.095(3) Uani 0.836(18) 1 d P C 5
F47A F -0.0786(9) 0.3362(4) 0.0059(5) 0.135(5) Uani 0.836(18) 1 d P C 5
F57B F -0.068(17) 0.203(5) -0.049(4) 0.47(10) Uani 0.164(18) 1 d P C 6
F47B F -0.128(4) 0.299(6) -0.003(2) 0.19(4) Uani 0.164(18) 1 d P C 6
F67B F 0.002(2) 0.301(7) -0.032(4) 0.22(4) Uani 0.164(18) 1 d P C 6
F48A F 0.280(2) 0.0119(11) 0.2565(11) 0.139(8) Uani 0.52(3) 1 d P D 7
F58A F 0.4343(16) -0.002(3) 0.243(2) 0.209(19) Uani 0.52(3) 1 d P D 7
F68A F 0.312(3) -0.0918(8) 0.1770(12) 0.184(14) Uani 0.52(3) 1 d P D 7
F68B F 0.2512(16) -0.0679(18) 0.1874(17) 0.156(13) Uani 0.48(3) 1 d P D 8
F48B F 0.4120(19) -0.0719(13) 0.1894(10) 0.113(7) Uani 0.48(3) 1 d P D 8
F58B F 0.361(4) 0.0284(9) 0.2702(8) 0.152(15) Uani 0.48(3) 1 d P D 8
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
C11 C81 1.536(5) . ?
C11 C21 1.541(4) . ?
C11 C61 1.544(6) . ?
C11 C71 1.545(5) . ?
C12 C62 1.401(5) . ?
C12 C22 1.407(5) . ?
C12 N11 1.463(4) . ?
C13 C63 1.401(5) . ?
C13 C23 1.413(5) . ?
C13 N21 1.458(4) . ?
C14 C24 1.310(12) . ?
C15 C65 1.394(5) . ?
C15 C25 1.400(5) . ?
C15 B1 1.646(5) . ?
C16 C66 1.390(5) . ?
C16 C26 1.394(5) . ?
C16 B1 1.638(5) . ?
C17 C27 1.396(5) . ?
C17 C67 1.396(5) . ?
C17 B1 1.635(5) . ?
C18 C28 1.392(5) . ?
C18 C68 1.397(5) . ?
C18 B1 1.637(5) . ?
C21 N11 1.281(4) . ?
C21 C31 1.537(4) . ?
C22 C32 1.395(6) . ?
C22 C72 1.519(6) . ?
C23 C33 1.390(6) . ?
C23 C73 1.529(6) . ?
C24 O14 1.435(6) . ?
C25 C35 1.389(5) . ?
C26 C36 1.397(5) . ?
C27 C37 1.399(5) . ?
C28 C38 1.386(5) . ?
C31 N31 1.513(4) . ?
C31 C41 1.539(4) . ?
C32 C42 1.365(7) . ?
C33 C43 1.384(7) . ?
C34 O14 1.464(5) . ?
C34 C44 1.489(7) . ?
C35 C45 1.387(5) . ?
C35 C75 1.499(5) . ?
C36 C46 1.376(5) . ?
C36 C76 1.502(5) . ?
C37 C47 1.381(6) . ?
C37 C77 1.482(6) . ?
C38 C48 1.380(6) . ?
C38 C78 1.482(6) . ?
C41 N21 1.280(4) . ?
C41 C51 1.564(5) . ?
C42 C52 1.387(7) . ?
C43 C53 1.359(7) . ?
C45 C55 1.389(5) . ?
C46 C56 1.381(5) . ?
C47 C57 1.377(6) . ?
C48 C58 1.386(6) . ?
C51 C111 1.539(5) . ?
C51 C101 1.540(6) . ?
C51 C91 1.549(6) . ?
C52 C62 1.389(5) . ?
C53 C63 1.409(6) . ?
C55 C65 1.391(5) . ?
C55 C85 1.490(5) . ?
C56 C66 1.388(5) . ?
C56 C86 1.493(5) . ?
C57 C67 1.394(5) . ?
C57 C87 1.497(6) . ?
C58 C68 1.390(5) . ?
C58 C88 1.489(7) . ?
C62 C102 1.532(6) . ?
C63 C103 1.513(6) . ?
C72 C92 1.529(6) . ?
C72 C82 1.539(6) . ?
C73 C83 1.526(7) . ?
C73 C93 1.532(6) . ?
C75 F25B 1.222(13) . ?
C75 F35B 1.263(17) . ?
C75 F15A 1.277(10) . ?
C75 F25A 1.304(7) . ?
C75 F35A 1.315(9) . ?
C75 F15B 1.343(9) . ?
C76 F26A 1.256(11) . ?
C76 F16A 1.300(16) . ?
C76 F16B 1.302(17) . ?
C76 F36B 1.30(3) . ?
C76 F36A 1.343(13) . ?
C76 F26B 1.368(19) . ?
C77 F37 1.274(6) . ?
C77 F27 1.319(7) . ?
C77 F17 1.333(7) . ?
C78 F28 1.203(7) . ?
C78 F18 1.229(7) . ?
C78 F38 1.294(7) . ?
C85 F65A 1.205(6) . ?
C85 F45A 1.301(5) . ?
C85 F55A 1.325(6) . ?
C86 F66 1.303(5) . ?
C86 F46 1.332(5) . ?
C86 F56 1.338(6) . ?
C87 F57B 1.10(9) . ?
C87 F47B 1.12(4) . ?
C87 F47A 1.300(9) . ?
C87 F67A 1.323(8) . ?
C87 F57A 1.342(8) . ?
C87 F67B 1.34(4) . ?
C88 F68A 1.234(15) . ?
C88 F58B 1.274(19) . ?
C88 F58A 1.309(15) . ?
C88 F68B 1.333(17) . ?
C88 F48B 1.336(12) . ?
C88 F48A 1.366(16) . ?
C102 C112 1.528(6) . ?
C102 C122 1.553(6) . ?
C103 C123 1.522(6) . ?
C103 C113 1.522(7) . ?
C121 N41 1.337(4) . ?
C121 C131 1.395(5) . ?
C131 O11 1.263(4) . ?
C131 O21 1.332(4) . ?
C141 C151 1.320(10) . ?
C141 O21 1.454(6) . ?
O11 Fe1 2.053(2) . ?
O14 Fe1 2.095(2) . ?
Fe1 N11 2.103(3) . ?
Fe1 N21 2.119(3) . ?
Fe1 N41 2.139(3) . ?
N31 N41 1.278(4) . ?
