#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061227.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_4061227
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049332t
_journal_year                    2004
_chemical_formula_sum            'C72 H106 F6 N4 O6 S2 Zr2'
_chemical_formula_weight         1484.17
_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                90.375(9)
_cell_angle_beta                 107.777(10)
_cell_angle_gamma                105.274(10)
_cell_formula_units_Z            4
_cell_length_a                   17.709(5)
_cell_length_b                   20.592(6)
_cell_length_c                   22.911(6)
_cell_measurement_temperature    118(2)
_cell_volume                     7641(4)
_diffrn_ambient_temperature      118(2)
_exptl_crystal_density_diffrn    1.290
_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               4061227
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
Zr1 Zr 0.84063(4) 0.66349(3) 0.26534(3) 0.01371(15) Uani 1 1 d . . .
Zr2 Zr 1.18843(4) 0.79162(3) 0.36665(3) 0.01649(16) Uani 1 1 d . . .
N3 N 0.7467(3) 0.7128(2) 0.2806(2) 0.0222(13) Uani 1 1 d . . .
C4 C 0.6939(4) 0.6789(3) 0.3056(3) 0.0201(16) Uani 1 1 d . . .
C5 C 0.7086(4) 0.6153(3) 0.3271(3) 0.0182(17) Uani 1 1 d . . .
H5 H 0.6694 0.5862 0.3426 0.022 Uiso 1 1 calc R . .
C6 C 0.7752(4) 0.5958(3) 0.3258(3) 0.0174(16) Uani 1 1 d . . .
C7 C 0.7965(4) 0.5357(3) 0.3601(3) 0.0152(15) Uani 1 1 d . . .
C8 C 0.8696(4) 0.5667(3) 0.4182(3) 0.0289(18) Uani 1 1 d . . .
H8A H 0.8856 0.5305 0.4422 0.043 Uiso 1 1 calc R . .
H8B H 0.8536 0.5962 0.4431 0.043 Uiso 1 1 calc R . .
H8C H 0.9164 0.5933 0.4063 0.043 Uiso 1 1 calc R . .
C9 C 0.8256(5) 0.4948(3) 0.3217(3) 0.035(2) Uani 1 1 d . . .
H9A H 0.8418 0.4579 0.3445 0.053 Uiso 1 1 calc R . .
H9B H 0.8731 0.5237 0.3122 0.053 Uiso 1 1 calc R . .
H9C H 0.7809 0.4759 0.2833 0.053 Uiso 1 1 calc R . .
C10 C 0.7251(4) 0.4900(4) 0.3776(3) 0.037(2) Uani 1 1 d . . .
H10A H 0.6758 0.4768 0.3412 0.056 Uiso 1 1 calc R . .
H10B H 0.7139 0.5143 0.4095 0.056 Uiso 1 1 calc R . .
H10C H 0.7400 0.4494 0.3934 0.056 Uiso 1 1 calc R . .
C11 C 0.7535(4) 0.7827(3) 0.2683(3) 0.0174(15) Uani 1 1 d . . .
C12 C 0.7329(4) 0.7987(3) 0.2066(3) 0.0193(16) Uani 1 1 d . . .
C13 C 0.7479(4) 0.8658(3) 0.1969(3) 0.0254(17) Uani 1 1 d . . .
H13 H 0.7329 0.8779 0.1559 0.030 Uiso 1 1 calc R . .
F14 F 1.0686(2) 0.39714(18) 0.32283(15) 0.0323(10) Uani 1 1 d . . .
C14 C 0.7838(4) 0.9158(4) 0.2444(3) 0.0331(19) Uani 1 1 d . . .
H14 H 0.7949 0.9618 0.2358 0.040 Uiso 1 1 calc R . .
C15 C 0.8042(4) 0.9001(3) 0.3055(3) 0.0256(17) Uani 1 1 d . . .
H15 H 0.8275 0.9351 0.3383 0.031 Uiso 1 1 calc R . .
C16 C 0.7902(4) 0.8326(3) 0.3177(3) 0.0209(17) Uani 1 1 d . . .
C17 C 0.8151(4) 0.8161(4) 0.3838(3) 0.0258(18) Uani 1 1 d . . .
H17 H 0.7696 0.7770 0.3873 0.031 Uiso 1 1 calc R . .
C18 C 0.8234(5) 0.8739(3) 0.4308(3) 0.048(2) Uani 1 1 d . . .
H18A H 0.8690 0.9129 0.4303 0.073 Uiso 1 1 calc R . .
H18B H 0.8346 0.8584 0.4721 0.073 Uiso 1 1 calc R . .
H18C H 0.7719 0.8871 0.4198 0.073 Uiso 1 1 calc R . .
C19 C 0.8939(4) 0.7941(4) 0.4050(3) 0.041(2) Uani 1 1 d . . .
H19A H 0.8853 0.7507 0.3825 0.061 Uiso 1 1 calc R . .
H19B H 0.9083 0.7891 0.4492 0.061 Uiso 1 1 calc R . .
H19C H 0.9388 0.8283 0.3968 0.061 Uiso 1 1 calc R . .
C20 C 0.6948(4) 0.7454(3) 0.1519(3) 0.0263(17) Uani 1 1 d . . .
H20 H 0.6890 0.7001 0.1683 0.032 Uiso 1 1 calc R . .
C21 C 0.6101(4) 0.7482(4) 0.1140(3) 0.043(2) Uani 1 1 d . . .
H21A H 0.5758 0.7465 0.1407 0.065 Uiso 1 1 calc R . .
H21B H 0.5849 0.7095 0.0825 0.065 Uiso 1 1 calc R . .
H21C H 0.6144 0.7903 0.0940 0.065 Uiso 1 1 calc R . .
C22 C 0.7517(4) 0.7516(3) 0.1125(3) 0.0306(19) Uani 1 1 d . . .
H22A H 0.7270 0.7160 0.0783 0.046 Uiso 1 1 calc R . .
H22B H 0.8054 0.7470 0.1378 0.046 Uiso 1 1 calc R . .
H22C H 0.7593 0.7960 0.0962 0.046 Uiso 1 1 calc R . .
C23 C 0.6119(5) 0.6916(4) 0.3084(3) 0.0325(19) Uani 1 1 d . . .
C24 C 0.6073(4) 0.6820(4) 0.3747(3) 0.036(2) Uani 1 1 d . . .
H24A H 0.5553 0.6884 0.3769 0.055 Uiso 1 1 calc R . .
H24B H 0.6538 0.7154 0.4041 0.055 Uiso 1 1 calc R . .
H24C H 0.6099 0.6364 0.3848 0.055 Uiso 1 1 calc R . .
C25 C 0.5408(4) 0.6388(4) 0.2611(3) 0.044(2) Uani 1 1 d . . .
H25A H 0.4879 0.6424 0.2638 0.066 Uiso 1 1 calc R . .
H25B H 0.5461 0.5934 0.2697 0.066 Uiso 1 1 calc R . .
H25C H 0.5433 0.6472 0.2196 0.066 Uiso 1 1 calc R . .
C26 C 0.6013(4) 0.7629(3) 0.2942(3) 0.041(2) Uani 1 1 d . . .
H26A H 0.6083 0.7727 0.2540 0.062 Uiso 1 1 calc R . .
H26B H 0.6430 0.7968 0.3261 0.062 Uiso 1 1 calc R . .
H26C H 0.5461 0.7641 0.2933 0.062 Uiso 1 1 calc R . .
N27 N 1.2578(3) 0.7572(3) 0.4581(2) 0.0162(12) Uani 1 1 d . . .
C28 C 1.3021(4) 0.8061(3) 0.5022(3) 0.0216(16) Uani 1 1 d . . .
C29 C 1.2953(4) 0.8751(4) 0.4894(3) 0.0211(17) Uani 1 1 d . . .
H29 H 1.3297 0.9123 0.5184 0.025 Uiso 1 1 calc R . .
C30 C 1.2419(4) 0.8858(3) 0.4380(3) 0.0199(16) Uani 1 1 d . . .
C31 C 1.2296(4) 0.9560(3) 0.4296(3) 0.0204(17) Uani 1 1 d . . .
C32 C 1.2989(4) 1.0124(3) 0.4724(3) 0.036(2) Uani 1 1 d . . .
H32A H 1.2889 1.0561 0.4620 0.054 Uiso 1 1 calc R . .
H32B H 1.3517 1.0113 0.4676 0.054 Uiso 1 1 calc R . .
H32C H 1.3007 1.0060 0.5151 0.054 Uiso 1 1 calc R . .
C33 C 1.1485(4) 0.9547(4) 0.4399(3) 0.0316(19) Uani 1 1 d . . .
H33A H 1.1521 0.9456 0.4825 0.047 Uiso 1 1 calc R . .
H33B H 1.1037 0.9191 0.4116 0.047 Uiso 1 1 calc R . .
H33C H 1.1373 0.9986 0.4324 0.047 Uiso 1 1 calc R . .
C34 C 1.2221(4) 0.9729(3) 0.3623(3) 0.035(2) Uani 1 1 d . . .
H34A H 1.2163 1.0188 0.3575 0.052 Uiso 1 1 calc R . .
H34B H 1.1735 0.9405 0.3338 0.052 Uiso 1 1 calc R . .
H34C H 1.2717 0.9700 0.3531 0.052 Uiso 1 1 calc R . .
C35 C 1.2415(4) 0.6847(3) 0.4622(3) 0.0180(16) Uani 1 1 d . . .
C36 C 1.1768(4) 0.6532(4) 0.4845(3) 0.0210(17) Uani 1 1 d . . .
C37 C 1.1532(4) 0.5829(3) 0.4796(3) 0.0255(17) Uani 1 1 d . . .
H37 H 1.1077 0.5599 0.4923 0.031 Uiso 1 1 calc R . .
C38 C 1.1937(4) 0.5456(3) 0.4568(3) 0.0298(18) Uani 1 1 d . . .
H38 H 1.1773 0.4976 0.4551 0.036 Uiso 1 1 calc R . .
C39 C 1.2577(4) 0.5777(3) 0.4365(3) 0.0273(18) Uani 1 1 d . . .
H39 H 1.2855 0.5516 0.4209 0.033 Uiso 1 1 calc R . .
C40 C 1.2824(4) 0.6470(4) 0.4383(3) 0.0251(17) Uani 1 1 d . . .
C41 C 1.3577(4) 0.6823(4) 0.4180(3) 0.0334(19) Uani 1 1 d . . .
H41 H 1.3688 0.7324 0.4254 0.040 Uiso 1 1 calc R . .
C42 C 1.3371(5) 0.6636(4) 0.3482(3) 0.043(2) Uani 1 1 d . . .
H42A H 1.3810 0.6910 0.3338 0.065 Uiso 1 1 calc R . .
H42B H 1.2845 0.6724 0.3257 0.065 Uiso 1 1 calc R . .
H42C H 1.3326 0.6156 0.3409 0.065 Uiso 1 1 calc R . .
C43 C 1.4337(4) 0.6622(4) 0.4555(3) 0.050(2) Uani 1 1 d . . .
H43A H 1.4416 0.6700 0.4995 0.075 Uiso 1 1 calc R . .
H43B H 1.4823 0.6893 0.4462 0.075 Uiso 1 1 calc R . .
H43C H 1.4260 0.6141 0.4450 0.075 Uiso 1 1 calc R . .
C44 C 1.1334(4) 0.6945(3) 0.5121(3) 0.0178(15) Uani 1 1 d . . .
H44 H 1.1772 0.7318 0.5412 0.021 Uiso 1 1 calc R . .
C45 C 1.0773(4) 0.7270(3) 0.4643(3) 0.0216(16) Uani 1 1 d . . .
H45A H 1.1111 0.7662 0.4511 0.032 Uiso 1 1 calc R . .
H45B H 1.0403 0.7416 0.4824 0.032 Uiso 1 1 calc R . .
H45C H 1.0445 0.6940 0.4287 0.032 Uiso 1 1 calc R . .
C46 C 1.0822(4) 0.6514(3) 0.5495(3) 0.0317(19) Uani 1 1 d . . .
H46A H 1.0626 0.6809 0.5717 0.048 Uiso 1 1 calc R . .
H46B H 1.1168 0.6285 0.5791 0.048 Uiso 1 1 calc R . .
H46C H 1.0347 0.6177 0.5214 0.048 Uiso 1 1 calc R . .
C47 C 1.3617(4) 0.7996(3) 0.5658(3) 0.0215(17) Uani 1 1 d . . .
C48 C 1.3538(4) 0.7271(3) 0.5875(3) 0.0271(17) Uani 1 1 d . . .
H48A H 1.3930 0.7298 0.6289 0.041 Uiso 1 1 calc R . .
H48B H 1.3659 0.6988 0.5589 0.041 Uiso 1 1 calc R . .
H48C H 1.2975 0.7071 0.5884 0.041 Uiso 1 1 calc R . .
C49 C 1.3545(4) 0.8440(3) 0.6165(2) 0.0271(17) Uani 1 1 d . . .
H49A H 1.3882 0.8352 0.6567 0.041 Uiso 1 1 calc R . .
H49B H 1.2966 0.8333 0.6152 0.041 Uiso 1 1 calc R . .
H49C H 1.3739 0.8917 0.6101 0.041 Uiso 1 1 calc R . .
C50 C 1.4480(4) 0.8259(4) 0.5588(3) 0.037(2) Uani 1 1 d . . .
H50A H 1.4543 0.8710 0.5441 0.056 Uiso 1 1 calc R . .
H50B H 1.4544 0.7950 0.5291 0.056 Uiso 1 1 calc R . .
H50C H 1.4902 0.8285 0.5987 0.056 Uiso 1 1 calc R . .
N51 N 0.7881(3) 0.6156(2) 0.1895(2) 0.0153(12) Uani 1 1 d . . .
C52 C 0.7498(4) 0.5818(3) 0.1302(3) 0.0125(14) Uani 1 1 d . . .
C53 C 0.7959(4) 0.5796(3) 0.0887(2) 0.0121(14) Uiso 1 1 d . . .
C54 C 0.7555(4) 0.5422(3) 0.0320(3) 0.0192(15) Uani 1 1 d . . .
H54 H 0.7861 0.5405 0.0047 0.023 Uiso 1 1 calc R . .
C55 C 0.6729(4) 0.5074(3) 0.0137(3) 0.0224(16) Uani 1 1 d . . .
H55 H 0.6475 0.4819 -0.0254 0.027 Uiso 1 1 calc R . .
C56 C 0.6266(4) 0.5100(3) 0.0533(3) 0.0233(16) Uani 1 1 d . . .
H56 H 0.5695 0.4866 0.0409 0.028 Uiso 1 1 calc R . .
C57 C 0.6646(4) 0.5468(3) 0.1107(3) 0.0164(15) Uani 1 1 d . . .
C58 C 0.6134(4) 0.5459(3) 0.1533(3) 0.0257(17) Uani 1 1 d . . .
H58 H 0.6386 0.5888 0.1813 0.031 Uiso 1 1 calc R . .
C59 C 0.5245(4) 0.5424(4) 0.1207(3) 0.046(2) Uani 1 1 d . . .
H59A H 0.5216 0.5792 0.0940 0.069 Uiso 1 1 calc R . .
H59B H 0.4970 0.5467 0.1512 0.069 Uiso 1 1 calc R . .
H59C H 0.4968 0.4989 0.0957 0.069 Uiso 1 1 calc R . .
C60 C 0.6188(4) 0.4869(3) 0.1935(3) 0.0312(18) Uani 1 1 d . . .
H60A H 0.5885 0.4879 0.2227 0.047 Uiso 1 1 calc R . .
H60B H 0.6768 0.4909 0.2162 0.047 Uiso 1 1 calc R . .
H60C H 0.5945 0.4440 0.1672 0.047 Uiso 1 1 calc R . .
C61 C 0.8861(4) 0.6177(3) 0.1042(3) 0.0206(16) Uani 1 1 d . . .
H61 H 0.9049 0.6406 0.1469 0.025 Uiso 1 1 calc R . .
C62 C 0.9388(4) 0.5692(3) 0.1037(3) 0.0296(18) Uani 1 1 d . . .
H62A H 0.9297 0.5347 0.1320 0.044 Uiso 1 1 calc R . .
H62B H 0.9973 0.5947 0.1168 0.044 Uiso 1 1 calc R . .
H62C H 0.9229 0.5473 0.0620 0.044 Uiso 1 1 calc R . .
C63 C 0.8977(4) 0.6723(3) 0.0604(3) 0.0296(18) Uani 1 1 d . . .
H63A H 0.8764 0.6514 0.0179 0.044 Uiso 1 1 calc R . .
H63B H 0.9565 0.6959 0.0704 0.044 Uiso 1 1 calc R . .
H63C H 0.8675 0.7048 0.0646 0.044 Uiso 1 1 calc R . .
N64 N 1.2626(3) 0.8127(3) 0.3247(2) 0.0224(13) Uani 1 1 d . . .
C65 C 1.3211(4) 0.8277(3) 0.2927(3) 0.0265(17) Uani 1 1 d . . .
C66 C 1.2922(4) 0.8084(4) 0.2276(3) 0.039(2) Uani 1 1 d . . .
C67 C 1.3500(4) 0.8233(4) 0.1964(3) 0.056(3) Uani 1 1 d . . .
H67 H 1.3311 0.8141 0.1529 0.068 Uiso 1 1 calc R . .
C68 C 1.4325(4) 0.8506(4) 0.2254(3) 0.046(2) Uani 1 1 d . . .
H68 H 1.4704 0.8579 0.2028 0.055 Uiso 1 1 calc R . .
C69 C 1.4601(4) 0.8673(3) 0.2883(3) 0.0353(18) Uani 1 1 d . . .
H69 H 1.5173 0.8869 0.3088 0.042 Uiso 1 1 calc R . .
C70 C 1.4051(4) 0.8560(3) 0.3224(3) 0.0290(17) Uani 1 1 d . . .
C71 C 1.4409(4) 0.8762(4) 0.3918(3) 0.037(2) Uani 1 1 d . . .
H71 H 1.3975 0.8550 0.4108 0.045 Uiso 1 1 calc R . .
C72 C 1.4610(5) 0.9533(4) 0.4035(3) 0.054(2) Uani 1 1 d . . .
H72A H 1.4796 0.9662 0.4480 0.081 Uiso 1 1 calc R . .
H72B H 1.4114 0.9677 0.3837 0.081 Uiso 1 1 calc R . .
H72C H 1.5047 0.9751 0.3864 0.081 Uiso 1 1 calc R . .
C73 C 1.5164(4) 0.8535(4) 0.4229(3) 0.051(2) Uani 1 1 d . . .
H73A H 1.5044 0.8048 0.4128 0.076 Uiso 1 1 calc R . .
H73B H 1.5320 0.8633 0.4676 0.076 Uiso 1 1 calc R . .
H73C H 1.5620 0.8777 0.4085 0.076 Uiso 1 1 calc R . .
C74 C 1.2023(4) 0.7761(5) 0.1929(3) 0.049(3) Uani 1 1 d . . .
H74 H 1.1692 0.7806 0.2204 0.058 Uiso 1 1 calc R . .
C75 C 1.1664(5) 0.8048(5) 0.1311(3) 0.082(3) Uani 1 1 d . . .
H75A H 1.1745 0.8535 0.1385 0.123 Uiso 1 1 calc R . .
H75B H 1.1073 0.7820 0.1135 0.123 Uiso 1 1 calc R . .
H75C H 1.1949 0.7971 0.1022 0.123 Uiso 1 1 calc R . .
C76 C 1.1928(5) 0.7017(5) 0.1800(4) 0.085(4) Uani 1 1 d . . .
H76A H 1.2302 0.6966 0.1574 0.127 Uiso 1 1 calc R . .
H76B H 1.1357 0.6791 0.1551 0.127 Uiso 1 1 calc R . .
H76C H 1.2065 0.6813 0.2189 0.127 Uiso 1 1 calc R . .
O77 O 0.9627(2) 0.6433(2) 0.30478(17) 0.0164(10) Uani 1 1 d . . .
S78 S 1.03842(10) 0.64614(9) 0.29006(7) 0.0161(4) Uani 1 1 d . . .
O79 O 1.1113(2) 0.6815(2) 0.34086(17) 0.0174(10) Uani 1 1 d . . .
O80 O 1.0381(3) 0.6648(2) 0.23080(18) 0.0261(12) Uani 1 1 d . . .
C81 C 1.0425(4) 0.5586(3) 0.2931(3) 0.0281(18) Uani 1 1 d . . .
F82 F 0.9791(3) 0.51979(19) 0.24817(16) 0.0378(11) Uani 1 1 d . . .
F83 F 1.1122(3) 0.5536(2) 0.2870(2) 0.0640(15) Uani 1 1 d . . .
F84 F 1.0368(3) 0.53563(18) 0.34553(17) 0.0385(11) Uani 1 1 d . . .
O85 O 0.9217(2) 0.7661(2) 0.26271(16) 0.0179(10) Uani 1 1 d . . .
S86 S 0.99392(10) 0.82655(9) 0.27806(7) 0.0166(4) Uani 1 1 d . . .
O87 O 1.0708(2) 0.8080(2) 0.30906(16) 0.0153(10) Uani 1 1 d . . .
O88 O 0.9850(3) 0.8841(2) 0.30552(18) 0.0200(11) Uani 1 1 d . . .
C89 C 1.0042(5) 0.8496(4) 0.2027(3) 0.0250(18) Uani 1 1 d . . .
F90 F 1.0739(2) 0.89606(19) 0.21057(16) 0.0369(11) Uani 1 1 d . . .
F91 F 0.9412(2) 0.8724(2) 0.17303(16) 0.0359(11) Uani 1 1 d . . .
F92 F 1.0025(2) 0.79417(18) 0.17107(15) 0.0324(10) Uani 1 1 d . . .
Zr93 Zr 0.83376(4) 0.16220(3) 0.16006(3) 0.01433(15) Uani 1 1 d . . .
Zr94 Zr 1.17968(4) 0.29237(3) 0.22114(3) 0.01554(15) Uani 1 1 d . . .
N95 N 0.7377(3) 0.2111(2) 0.1031(2) 0.0174(12) Uiso 1 1 d . . .
C96 C 0.6809(4) 0.1756(3) 0.0525(3) 0.0158(15) Uani 1 1 d . . .
C97 C 0.6974(4) 0.1114(3) 0.0366(3) 0.0174(16) Uani 1 1 d . . .
H97 H 0.6580 0.0816 0.0028 0.021 Uiso 1 1 calc R . .
C98 C 0.7650(4) 0.0944(3) 0.0680(3) 0.0181(16) Uani 1 1 d . . .
C99 C 0.7851(4) 0.0348(3) 0.0431(3) 0.0184(16) Uani 1 1 d . . .
C100 C 0.7154(4) -0.0107(4) -0.0103(3) 0.041(2) Uani 1 1 d . . .
H10D H 0.6648 -0.0245 0.0012 0.061 Uiso 1 1 calc R . .
H10E H 0.7311 -0.0508 -0.0193 0.061 Uiso 1 1 calc R . .
H10F H 0.7055 0.0143 -0.0469 0.061 Uiso 1 1 calc R . .
C101 C 0.8116(4) -0.0087(3) 0.0945(3) 0.036(2) Uani 1 1 d . . .
H10G H 0.8647 0.0166 0.1240 0.053 Uiso 1 1 calc R . .
H10H H 0.8174 -0.0500 0.0772 0.053 Uiso 1 1 calc R . .
H10I H 0.7700 -0.0205 0.1155 0.053 Uiso 1 1 calc R . .
C102 C 0.8599(4) 0.0652(3) 0.0217(3) 0.0299(19) Uani 1 1 d . . .
H10J H 0.8467 0.0974 -0.0085 0.045 Uiso 1 1 calc R . .
H10K H 0.8738 0.0291 0.0028 0.045 Uiso 1 1 calc R . .
H10L H 0.9071 0.0887 0.0572 0.045 Uiso 1 1 calc R . .
C103 C 0.7459(4) 0.2811(3) 0.1189(3) 0.0195(15) Uani 1 1 d . . .
C104 C 0.7804(4) 0.3318(3) 0.0862(3) 0.0232(17) Uani 1 1 d . . .
C105 C 0.7963(4) 0.3978(3) 0.1062(3) 0.0281(18) Uani 1 1 d . . .
H105 H 0.8207 0.4322 0.0847 0.034 Uiso 1 1 calc R . .
C106 C 0.7772(4) 0.4160(3) 0.1579(3) 0.0248(17) Uani 1 1 d . . .
H106 H 0.7872 0.4622 0.1710 0.030 Uiso 1 1 calc R . .
C107 C 0.7438(4) 0.3660(3) 0.1894(3) 0.0261(18) Uani 1 1 d . . .
H107 H 0.7302 0.3787 0.2240 0.031 Uiso 1 1 calc R . .
C108 C 0.7291(4) 0.2980(3) 0.1729(3) 0.0178(15) Uani 1 1 d . . .
C109 C 0.6934(4) 0.2447(3) 0.2109(3) 0.0223(16) Uani 1 1 d . . .
H109 H 0.6877 0.1991 0.1919 0.027 Uiso 1 1 calc R . .
C110 C 0.6076(4) 0.2473(4) 0.2107(3) 0.038(2) Uani 1 1 d . . .
H11A H 0.6113 0.2919 0.2284 0.057 Uiso 1 1 calc R . .
H11B H 0.5866 0.2124 0.2352 0.057 Uiso 1 1 calc R . .
H11C H 0.5699 0.2391 0.1683 0.057 Uiso 1 1 calc R . .
C111 C 0.7539(4) 0.2538(4) 0.2769(3) 0.0329(19) Uani 1 1 d . . .
H11D H 0.8068 0.2484 0.2756 0.049 Uiso 1 1 calc R . .
H11E H 0.7309 0.2198 0.3012 0.049 Uiso 1 1 calc R . .
H11F H 0.7626 0.2991 0.2959 0.049 Uiso 1 1 calc R . .
C112 C 0.8012(4) 0.3115(3) 0.0287(3) 0.0213(17) Uani 1 1 d . . .
H112 H 0.7543 0.2729 0.0042 0.026 Uiso 1 1 calc R . .
C113 C 0.8799(4) 0.2881(4) 0.0454(3) 0.036(2) Uani 1 1 d . . .
H11G H 0.8909 0.2772 0.0076 0.055 Uiso 1 1 calc R . .
H11H H 0.8726 0.2479 0.0680 0.055 Uiso 1 1 calc R . .
H11I H 0.9266 0.3244 0.0711 0.055 Uiso 1 1 calc R . .
C114 C 0.8102(6) 0.3683(4) -0.0120(3) 0.059(3) Uani 1 1 d . . .
H11J H 0.8541 0.4077 0.0116 0.088 Uiso 1 1 calc R . .
H11K H 0.7580 0.3803 -0.0269 0.088 Uiso 1 1 calc R . .
H11L H 0.8244 0.3537 -0.0471 0.088 Uiso 1 1 calc R . .
C115 C 0.6002(4) 0.1883(3) 0.0132(3) 0.0236(16) Uani 1 1 d . . .
C116 C 0.5924(4) 0.1822(4) -0.0563(3) 0.036(2) Uani 1 1 d . . .
H11M H 0.5958 0.1374 -0.0679 0.055 Uiso 1 1 calc R . .
H11N H 0.6373 0.2171 -0.0637 0.055 Uiso 1 1 calc R . .
H11O H 0.5392 0.1882 -0.0810 0.055 Uiso 1 1 calc R . .
C117 C 0.5314(4) 0.1355(3) 0.0245(3) 0.038(2) Uani 1 1 d . . .
H11P H 0.5382 0.0906 0.0177 0.056 Uiso 1 1 calc R . .
H11Q H 0.4785 0.1383 -0.0038 0.056 Uiso 1 1 calc R . .
H11R H 0.5324 0.1428 0.0671 0.056 Uiso 1 1 calc R . .
C118 C 0.5871(4) 0.2583(3) 0.0262(3) 0.0337(19) Uani 1 1 d . . .
H11S H 0.5300 0.2578 0.0041 0.051 Uiso 1 1 calc R . .
H11T H 0.6250 0.2938 0.0123 0.051 Uiso 1 1 calc R . .
H11U H 0.5981 0.2674 0.0705 0.051 Uiso 1 1 calc R . .
N119 N 1.2485(3) 0.2559(3) 0.1622(2) 0.0153(12) Uani 1 1 d . . .
C120 C 1.2922(4) 0.3018(3) 0.1386(2) 0.0145(14) Uani 1 1 d . . .
C121 C 1.2863(4) 0.3704(3) 0.1473(2) 0.0177(16) Uani 1 1 d . . .
H121 H 1.3200 0.4061 0.1327 0.021 Uiso 1 1 calc R . .
C122 C 1.2352(4) 0.3853(4) 0.1750(3) 0.0208(17) Uani 1 1 d . . .
C123 C 1.2235(5) 0.4556(4) 0.1766(3) 0.0233(18) Uani 1 1 d . . .
C124 C 1.1406(4) 0.4551(4) 0.1298(3) 0.036(2) Uani 1 1 d . . .
H12A H 1.1401 0.4423 0.0884 0.054 Uiso 1 1 calc R . .
H12B H 1.1325 0.5003 0.1313 0.054 Uiso 1 1 calc R . .
H12C H 1.0960 0.4224 0.1397 0.054 Uiso 1 1 calc R . .
C125 C 1.2222(4) 0.4741(3) 0.2417(3) 0.034(2) Uani 1 1 d . . .
H12D H 1.1740 0.4433 0.2490 0.051 Uiso 1 1 calc R . .
H12E H 1.2189 0.5207 0.2449 0.051 Uiso 1 1 calc R . .
H12F H 1.2727 0.4700 0.2725 0.051 Uiso 1 1 calc R . .
C126 C 1.2914(5) 0.5103(3) 0.1624(3) 0.036(2) Uani 1 1 d . . .
H12G H 1.3446 0.5138 0.1939 0.054 Uiso 1 1 calc R . .
H12H H 1.2787 0.5539 0.1625 0.054 Uiso 1 1 calc R . .
H12I H 1.2944 0.4983 0.1219 0.054 Uiso 1 1 calc R . .
C127 C 1.2307(4) 0.1825(3) 0.1505(3) 0.0142(15) Uani 1 1 d . . .
C128 C 1.1667(4) 0.1512(3) 0.0964(3) 0.0167(16) Uani 1 1 d . . .
C129 C 1.1441(4) 0.0813(3) 0.0879(3) 0.0206(16) Uani 1 1 d . . .
H129 H 1.1008 0.0587 0.0520 0.025 Uiso 1 1 calc R . .
C130 C 1.1831(4) 0.0436(3) 0.1306(3) 0.0316(19) Uani 1 1 d . . .
H130 H 1.1666 -0.0043 0.1238 0.038 Uiso 1 1 calc R . .
C131 C 1.2471(4) 0.0763(4) 0.1838(3) 0.0284(18) Uani 1 1 d . . .
H131 H 1.2742 0.0505 0.2130 0.034 Uiso 1 1 calc R . .
C132 C 1.2710(4) 0.1463(3) 0.1939(3) 0.0220(16) Uani 1 1 d . . .
C133 C 1.3409(4) 0.1809(3) 0.2512(3) 0.0224(16) Uani 1 1 d . . .
H133 H 1.3513 0.2309 0.2499 0.027 Uiso 1 1 calc R . .
C134 C 1.4220(4) 0.1624(4) 0.2559(3) 0.040(2) Uani 1 1 d . . .
H13A H 1.4134 0.1137 0.2590 0.061 Uiso 1 1 calc R . .
H13B H 1.4661 0.1873 0.2925 0.061 Uiso 1 1 calc R . .
H13C H 1.4378 0.1745 0.2191 0.061 Uiso 1 1 calc R . .
C135 C 1.3166(4) 0.1611(4) 0.3096(3) 0.037(2) Uani 1 1 d . . .
H13D H 1.2611 0.1654 0.3041 0.056 Uiso 1 1 calc R . .
H13E H 1.3562 0.1911 0.3454 0.056 Uiso 1 1 calc R . .
H13F H 1.3172 0.1142 0.3162 0.056 Uiso 1 1 calc R . .
C136 C 1.1243(4) 0.1919(3) 0.0484(3) 0.0190(16) Uani 1 1 d . . .
H136 H 1.1689 0.2285 0.0405 0.023 Uiso 1 1 calc R . .
C138 C 1.0695(4) 0.2268(3) 0.0695(3) 0.0248(17) Uani 1 1 d . . .
H13G H 1.0320 0.1939 0.0859 0.037 Uiso 1 1 calc R . .
H13H H 1.0371 0.2455 0.0345 0.037 Uiso 1 1 calc R . .
H13I H 1.1042 0.2634 0.1017 0.037 Uiso 1 1 calc R . .
C139 C 1.3539(4) 0.2938(3) 0.1047(3) 0.0163(15) Uani 1 1 d . . .
C140 C 1.4386(4) 0.3246(4) 0.1520(3) 0.0280(18) Uani 1 1 d . . .
H14A H 1.4816 0.3227 0.1340 0.042 Uiso 1 1 calc R . .
H14B H 1.4444 0.2990 0.1883 0.042 Uiso 1 1 calc R . .
H14C H 1.4443 0.3718 0.1642 0.042 Uiso 1 1 calc R . .
C141 C 1.3427(4) 0.3352(3) 0.0484(3) 0.0293(17) Uani 1 1 d . . .
H14D H 1.3567 0.3833 0.0622 0.044 Uiso 1 1 calc R . .
H14E H 1.2851 0.3201 0.0216 0.044 Uiso 1 1 calc R . .
H14F H 1.3790 0.3286 0.0255 0.044 Uiso 1 1 calc R . .
C142 C 1.3478(4) 0.2205(3) 0.0827(3) 0.0286(18) Uani 1 1 d . . .
H14G H 1.3902 0.2215 0.0632 0.043 Uiso 1 1 calc R . .
H14H H 1.2931 0.2000 0.0528 0.043 Uiso 1 1 calc R . .
H14I H 1.3562 0.1936 0.1181 0.043 Uiso 1 1 calc R . .
N143 N 0.7846(3) 0.1151(2) 0.2126(2) 0.0135(12) Uani 1 1 d . . .
C144 C 0.7473(4) 0.0804(3) 0.2541(3) 0.0170(15) Uiso 1 1 d . . .
C145 C 0.7945(4) 0.0794(3) 0.3162(3) 0.0167(15) Uani 1 1 d . . .
C146 C 0.7566(4) 0.0404(3) 0.3548(3) 0.0243(17) Uani 1 1 d . . .
H146 H 0.7884 0.0382 0.3961 0.029 Uiso 1 1 calc R . .
C147 C 0.6743(4) 0.0054(3) 0.3341(3) 0.0254(17) Uani 1 1 d . . .
H147 H 0.6499 -0.0206 0.3611 0.030 Uiso 1 1 calc R . .
C148 C 0.6270(4) 0.0077(3) 0.2742(3) 0.0279(17) Uani 1 1 d . . .
H148 H 0.5702 -0.0167 0.2606 0.034 Uiso 1 1 calc R . .
C149 C 0.6616(4) 0.0455(3) 0.2333(3) 0.0155(14) Uani 1 1 d . . .
C150 C 0.6073(4) 0.0442(3) 0.1679(3) 0.0231(16) Uani 1 1 d . . .
H150 H 0.6334 0.0854 0.1506 0.028 Uiso 1 1 calc R . .
C151 C 0.6037(4) -0.0169(3) 0.1285(3) 0.040(2) Uani 1 1 d . . .
H15A H 0.6599 -0.0177 0.1317 0.060 Uiso 1 1 calc R . .
H15B H 0.5730 -0.0141 0.0854 0.060 Uiso 1 1 calc R . .
H15C H 0.5758 -0.0583 0.1428 0.060 Uiso 1 1 calc R . .
C152 C 0.5204(4) 0.0473(4) 0.1634(3) 0.048(2) Uani 1 1 d . . .
H15D H 0.4943 0.0094 0.1828 0.072 Uiso 1 1 calc R . .
H15E H 0.4874 0.0445 0.1200 0.072 Uiso 1 1 calc R . .
H15F H 0.5238 0.0900 0.1845 0.072 Uiso 1 1 calc R . .
C153 C 0.8858(4) 0.1181(3) 0.3427(3) 0.0171(15) Uani 1 1 d . . .
H153 H 0.9036 0.1410 0.3088 0.021 Uiso 1 1 calc R . .
C154 C 0.8982(4) 0.1727(3) 0.3931(3) 0.0258(17) Uani 1 1 d . . .
H15G H 0.8591 0.1994 0.3778 0.039 Uiso 1 1 calc R . .
H15H H 0.9548 0.2024 0.4045 0.039 Uiso 1 1 calc R . .
H15I H 0.8888 0.1512 0.4293 0.039 Uiso 1 1 calc R . .
C155 C 0.9414(4) 0.0724(3) 0.3688(3) 0.0315(19) Uani 1 1 d . . .
H15J H 0.9279 0.0520 0.4042 0.047 Uiso 1 1 calc R . .
H15K H 0.9993 0.0993 0.3820 0.047 Uiso 1 1 calc R . .
H15L H 0.9325 0.0366 0.3371 0.047 Uiso 1 1 calc R . .
N156 N 1.2521(3) 0.3181(2) 0.2984(2) 0.0133(11) Uiso 1 1 d . . .
C157 C 1.3028(4) 0.3488(3) 0.3582(3) 0.0281(18) Uani 1 1 d . . .
C158 C 1.3839(4) 0.3886(4) 0.3675(3) 0.0311(18) Uani 1 1 d . . .
C159 C 1.4305(4) 0.4212(4) 0.4251(3) 0.043(2) Uani 1 1 d . . .
H159 H 1.4851 0.4485 0.4311 0.052 Uiso 1 1 calc R . .
C160 C 1.4007(5) 0.4155(4) 0.4738(3) 0.059(3) Uani 1 1 d . . .
H160 H 1.4340 0.4387 0.5130 0.071 Uiso 1 1 calc R . .
C161 C 1.3219(4) 0.3758(4) 0.4653(3) 0.048(2) Uani 1 1 d . . .
H161 H 1.3009 0.3721 0.4990 0.058 Uiso 1 1 calc R . .
C162 C 1.2712(4) 0.3404(3) 0.4080(3) 0.0282(17) Uani 1 1 d . . .
C163 C 1.1892(4) 0.2913(4) 0.4033(3) 0.0318(19) Uani 1 1 d . . .
H163 H 1.1518 0.2895 0.3602 0.038 Uiso 1 1 calc R . .
C164 C 1.2009(5) 0.2200(4) 0.4133(3) 0.047(2) Uani 1 1 d . . .
H16A H 1.2191 0.2050 0.3805 0.070 Uiso 1 1 calc R . .
H16B H 1.1484 0.1883 0.4125 0.070 Uiso 1 1 calc R . .
H16C H 1.2426 0.2213 0.4533 0.070 Uiso 1 1 calc R . .
C165 C 1.1464(4) 0.3105(4) 0.4466(3) 0.046(2) Uani 1 1 d . . .
H16D H 1.1776 0.3062 0.4892 0.069 Uiso 1 1 calc R . .
H16E H 1.0903 0.2802 0.4361 0.069 Uiso 1 1 calc R . .
H16F H 1.1440 0.3572 0.4424 0.069 Uiso 1 1 calc R . .
C166 C 1.4229(4) 0.3938(4) 0.3164(3) 0.036(2) Uani 1 1 d . . .
H166 H 1.3783 0.3729 0.2771 0.043 Uiso 1 1 calc R . .
C167 C 1.4885(4) 0.3550(4) 0.3285(3) 0.048(2) Uani 1 1 d . . .
H16G H 1.5069 0.3540 0.2923 0.072 Uiso 1 1 calc R . .
H16H H 1.4648 0.3086 0.3365 0.072 Uiso 1 1 calc R . .
H16I H 1.5358 0.3775 0.3643 0.072 Uiso 1 1 calc R . .
C168 C 1.4620(5) 0.4651(4) 0.3074(4) 0.054(2) Uani 1 1 d . . .
H16J H 1.4250 0.4929 0.3078 0.082 Uiso 1 1 calc R . .
H16K H 1.4725 0.4662 0.2677 0.082 Uiso 1 1 calc R . .
H16L H 1.5144 0.4829 0.3407 0.082 Uiso 1 1 calc R . .
O169 O 0.9562(2) 0.14431(19) 0.17844(17) 0.0146(10) Uani 1 1 d . . .
S170 S 1.03252(11) 0.14596(8) 0.22704(7) 0.0154(4) Uani 1 1 d . . .
O171 O 1.1052(2) 0.1822(2) 0.21049(17) 0.0171(10) Uani 1 1 d . . .
O172 O 1.0337(3) 0.1655(2) 0.28749(18) 0.0226(12) Uani 1 1 d . . .
C173 C 1.0355(4) 0.0590(4) 0.2252(3) 0.0283(18) Uani 1 1 d . . .
F174 F 1.0299(3) 0.03584(18) 0.16966(18) 0.0386(11) Uani 1 1 d . . .
F175 F 1.1069(3) 0.0535(2) 0.26402(19) 0.0491(13) Uani 1 1 d . . .
F176 F 0.9736(2) 0.02000(18) 0.24034(16) 0.0328(10) Uani 1 1 d . . .
O177 O 0.9155(2) 0.26680(19) 0.20028(17) 0.0159(10) Uani 1 1 d . . .
S178 S 0.98569(10) 0.32694(8) 0.21693(7) 0.0150(4) Uani 1 1 d . . .
O179 O 1.0624(2) 0.3087(2) 0.22192(17) 0.0171(10) Uani 1 1 d . . .
O180 O 0.9763(3) 0.3840(2) 0.18515(18) 0.0247(12) Uani 1 1 d . . .
C181 C 0.9975(4) 0.3511(4) 0.2984(3) 0.0218(17) Uani 1 1 d . . .
F182 F 0.9365(2) 0.37650(19) 0.29792(16) 0.0331(10) Uani 1 1 d . . .
F183 F 0.9937(2) 0.29697(18) 0.32856(15) 0.0282(9) Uani 1 1 d . . .
C184 C 1.0731(4) 0.1500(3) -0.0139(3) 0.0333(19) Uani 1 1 d . . .
H18D H 1.1082 0.1289 -0.0287 0.050 Uiso 1 1 calc R . .
H18E H 1.0518 0.1798 -0.0440 0.050 Uiso 1 1 calc R . .
H18F H 1.0268 0.1149 -0.0086 0.050 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
Zr1 N51 1.834(4) . ?
Zr1 O77 2.224(4) . ?
Zr1 O85 2.233(4) . ?
Zr1 N3 2.271(5) . ?
Zr1 C6 2.315(6) . ?
Zr2 N64 1.820(5) . ?
Zr2 O87 2.212(4) . ?
Zr2 O79 2.283(4) . ?
Zr2 N27 2.305(5) . ?
Zr2 C30 2.319(7) . ?
N3 C4 1.295(7) . ?
N3 C11 1.450(7) . ?
C4 C5 1.461(9) . ?
C4 C23 1.563(9) . ?
C5 C6 1.349(8) . ?
C6 C7 1.539(8) . ?
C7 C9 1.499(8) . ?
C7 C10 1.528(8) . ?
C7 C8 1.534(8) . ?
C11 C16 1.395(8) . ?
C11 C12 1.412(8) . ?
C12 C13 1.368(8) . ?
C12 C20 1.519(8) . ?
C13 C14 1.366(8) . ?
F14 C181 1.315(7) . ?
C14 C15 1.397(8) . ?
C15 C16 1.390(8) . ?
C16 C17 1.512(8) . ?
C17 C19 1.520(9) . ?
C17 C18 1.547(8) . ?
C20 C21 1.502(8) . ?
C20 C22 1.528(8) . ?
C23 C25 1.539(9) . ?
C23 C26 1.552(9) . ?
C23 C24 1.556(8) . ?
N27 C28 1.318(7) . ?
N27 C35 1.453(8) . ?
C28 C29 1.481(9) . ?
C28 C47 1.546(8) . ?
C29 C30 1.327(8) . ?
C30 C31 1.523(9) . ?
C31 C32 1.521(8) . ?
C31 C33 1.519(9) . ?
C31 C34 1.556(8) . ?
C35 C40 1.398(8) . ?
C35 C36 1.403(9) . ?
C36 C37 1.390(8) . ?
C36 C44 1.533(8) . ?
C37 C38 1.375(8) . ?
C38 C39 1.366(8) . ?
C39 C40 1.376(9) . ?
C40 C41 1.548(9) . ?
C41 C43 1.522(9) . ?
C41 C42 1.548(8) . ?
C44 C45 1.526(8) . ?
C44 C46 1.551(8) . ?
C47 C49 1.529(8) . ?
C47 C50 1.540(8) . ?
C47 C48 1.562(9) . ?
N51 C52 1.403(6) . ?
C52 C57 1.417(8) . ?
C52 C53 1.437(7) . ?
C53 C54 1.386(7) . ?
C53 C61 1.512(7) . ?
C54 C55 1.378(8) . ?
C55 C56 1.406(8) . ?
C56 C57 1.391(7) . ?
C57 C58 1.518(8) . ?
C58 C59 1.505(8) . ?
C58 C60 1.536(8) . ?
C61 C63 1.529(8) . ?
C61 C62 1.539(8) . ?
N64 C65 1.416(7) . ?
C65 C70 1.391(8) . ?
C65 C66 1.436(8) . ?
C66 C67 1.390(8) . ?
C66 C74 1.507(9) . ?
C67 C68 1.365(9) . ?
C68 C69 1.382(8) . ?
C69 C70 1.399(8) . ?
C70 C71 1.530(8) . ?
C71 C73 1.505(9) . ?
C71 C72 1.535(9) . ?
C74 C76 1.514(11) . ?
C74 C75 1.556(9) . ?
O77 S78 1.467(4) . ?
S78 O80 1.412(4) . ?
S78 O79 1.459(4) . ?
S78 C81 1.825(7) . ?
C81 F83 1.314(7) . ?
C81 F84 1.316(7) . ?
C81 F82 1.330(7) . ?
O85 S86 1.480(4) . ?
S86 O88 1.405(4) . ?
S86 O87 1.480(4) . ?
S86 C89 1.842(6) . ?
C89 F90 1.308(7) . ?
C89 F91 1.321(7) . ?
C89 F92 1.337(7) . ?
Zr93 N143 1.833(4) . ?
Zr93 O169 2.210(4) . ?
Zr93 O177 2.258(4) . ?
Zr93 N95 2.275(5) . ?
Zr93 C98 2.320(6) . ?
Zr94 N156 1.818(5) . ?
Zr94 O179 2.194(4) . ?
Zr94 O171 2.273(4) . ?
Zr94 N119 2.313(5) . ?
Zr94 C122 2.328(7) . ?
N95 C96 1.335(7) . ?
N95 C103 1.442(7) . ?
C96 C97 1.491(8) . ?
C96 C115 1.529(8) . ?
C97 C98 1.332(8) . ?
C98 C99 1.517(8) . ?
C99 C101 1.519(8) . ?
C99 C100 1.532(9) . ?
C99 C102 1.534(8) . ?
C103 C104 1.405(8) . ?
C103 C108 1.419(8) . ?
C104 C105 1.360(8) . ?
C104 C112 1.554(8) . ?
C105 C106 1.402(8) . ?
C106 C107 1.369(8) . ?
C107 C108 1.383(8) . ?
C108 C109 1.532(8) . ?
C109 C110 1.533(8) . ?
C109 C111 1.539(8) . ?
C112 C114 1.506(9) . ?
C112 C113 1.534(9) . ?
C115 C117 1.495(8) . ?
C115 C116 1.557(8) . ?
C115 C118 1.560(8) . ?
N119 C120 1.288(7) . ?
N119 C127 1.465(8) . ?
C120 C121 1.460(8) . ?
C120 C139 1.562(8) . ?
C121 C122 1.344(8) . ?
C122 C123 1.518(9) . ?
C123 C124 1.529(9) . ?
C123 C126 1.533(9) . ?
C123 C125 1.547(8) . ?
C127 C132 1.381(8) . ?
C127 C128 1.409(8) . ?
C128 C129 1.384(8) . ?
C128 C136 1.523(8) . ?
C129 C130 1.383(8) . ?
C130 C131 1.404(9) . ?
C131 C132 1.387(9) . ?
C132 C133 1.515(8) . ?
C133 C135 1.552(8) . ?
C133 C134 1.555(8) . ?
C136 C138 1.530(8) . ?
C136 C184 1.545(7) . ?
C139 C140 1.524(8) . ?
C139 C141 1.542(8) . ?
C139 C142 1.556(8) . ?
N143 C144 1.413(7) . ?
C144 C145 1.415(8) . ?
C144 C149 1.423(8) . ?
C145 C146 1.402(8) . ?
C145 C153 1.527(8) . ?
C146 C147 1.374(8) . ?
C147 C148 1.381(8) . ?
C148 C149 1.406(8) . ?
C149 C150 1.508(7) . ?
C150 C151 1.521(8) . ?
C150 C152 1.528(8) . ?
C153 C154 1.532(7) . ?
C153 C155 1.533(8) . ?
N156 C157 1.421(7) . ?
C157 C158 1.405(8) . ?
C157 C162 1.411(8) . ?
C158 C159 1.379(8) . ?
C158 C166 1.521(8) . ?
C159 C160 1.366(9) . ?
C160 C161 1.373(9) . ?
C161 C162 1.408(8) . ?
C162 C163 1.506(8) . ?
C163 C165 1.525(8) . ?
C163 C164 1.546(9) . ?
C166 C168 1.493(9) . ?
C166 C167 1.539(9) . ?
O169 S170 1.457(4) . ?
S170 O172 1.432(4) . ?
S170 O171 1.467(4) . ?
S170 C173 1.807(7) . ?
C173 F176 1.318(7) . ?
C173 F174 1.322(7) . ?
C173 F175 1.338(7) . ?
O177 S178 1.456(4) . ?
S178 O180 1.407(4) . ?
S178 O179 1.476(4) . ?
S178 C181 1.863(6) . ?
C181 F183 1.313(7) . ?
C181 F182 1.315(7) . ?
