#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:17:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178501 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063028.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_4063028
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049835z
_journal_year                    2004
_chemical_formula_sum            'C46 H41 B F20 N2 Zr'
_chemical_formula_weight         1103.84
_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                 114.0510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.4507(5)
_cell_length_b                   32.4226(9)
_cell_length_c                   18.0794(5)
_cell_measurement_temperature    193(2)
_cell_volume                     9341.2(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.570
_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               4063028
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
Zr1 Zr 0.27532(2) 0.089638(9) 0.334074(17) 0.04455(10) Uani 1 1 d . . .
N1 N 0.24607(19) 0.09500(8) 0.20840(15) 0.0490(6) Uani 1 1 d . . .
N2 N 0.27114(19) 0.15029(8) 0.28354(16) 0.0520(7) Uani 1 1 d . . .
CT1 C 0.20369(11) 0.08056(5) 0.40848(10) 0.000 Uiso 0.00 1 d P . .
C1 C 0.1596(2) 0.10896(12) 0.3735(2) 0.0595(9) Uani 1 1 d . . .
C2 C 0.1470(3) 0.06785(13) 0.3489(2) 0.0631(10) Uani 1 1 d . . .
C3 C 0.2125(3) 0.04413(10) 0.4062(2) 0.0552(9) Uani 1 1 d . . .
C4 C 0.2658(2) 0.07078(11) 0.46732(19) 0.0533(8) Uani 1 1 d . . .
C5 C 0.2335(3) 0.11106(11) 0.4465(2) 0.0576(9) Uani 1 1 d . . .
C6 C 0.0994(3) 0.14370(16) 0.3329(3) 0.1000(17) Uani 1 1 d . . .
H6A H 0.0898 0.1451 0.2757 0.150 Uiso 1 1 calc R . .
H6B H 0.1233 0.1698 0.3595 0.150 Uiso 1 1 calc R . .
H6C H 0.0460 0.1387 0.3372 0.150 Uiso 1 1 calc R . .
C7 C 0.0716(3) 0.0511(2) 0.2770(3) 0.0995(17) Uani 1 1 d . . .
H7A H 0.0226 0.0505 0.2905 0.149 Uiso 1 1 calc R . .
H7B H 0.0839 0.0231 0.2645 0.149 Uiso 1 1 calc R . .
H7C H 0.0599 0.0689 0.2298 0.149 Uiso 1 1 calc R . .
C8 C 0.2221(4) -0.00245(12) 0.4069(3) 0.0861(14) Uani 1 1 d . . .
H8A H 0.1961 -0.0148 0.4406 0.129 Uiso 1 1 calc R . .
H8B H 0.2818 -0.0096 0.4292 0.129 Uiso 1 1 calc R . .
H8C H 0.1946 -0.0130 0.3515 0.129 Uiso 1 1 calc R . .
C9 C 0.3387(3) 0.05757(16) 0.5426(2) 0.0836(14) Uani 1 1 d . . .
H9A H 0.3781 0.0806 0.5633 0.125 Uiso 1 1 calc R . .
H9B H 0.3672 0.0343 0.5301 0.125 Uiso 1 1 calc R . .
H9C H 0.3186 0.0492 0.5837 0.125 Uiso 1 1 calc R . .
C10 C 0.2659(4) 0.14851(14) 0.4989(3) 0.0903(15) Uani 1 1 d . . .
H10A H 0.2484 0.1475 0.5439 0.135 Uiso 1 1 calc R . .
H10B H 0.2431 0.1734 0.4666 0.135 Uiso 1 1 calc R . .
H10C H 0.3273 0.1491 0.5202 0.135 Uiso 1 1 calc R . .
C11 C 0.2540(2) 0.13639(10) 0.20874(19) 0.0467(7) Uani 1 1 d . . .
C12 C 0.2381(2) 0.16536(11) 0.1361(2) 0.0574(9) Uani 1 1 d . . .
C13 C 0.1681(2) 0.19598(12) 0.1307(2) 0.0668(10) Uani 1 1 d . . .
H13A H 0.1206 0.1807 0.1329 0.100 Uiso 1 1 calc R . .
H13B H 0.1494 0.2112 0.0795 0.100 Uiso 1 1 calc R . .
H13C H 0.1898 0.2154 0.1761 0.100 Uiso 1 1 calc R . .
C14 C 0.3185(3) 0.18781(15) 0.1475(3) 0.0886(15) Uani 1 1 d . . .
H14A H 0.3388 0.2033 0.1985 0.133 Uiso 1 1 calc R . .
H14B H 0.3075 0.2069 0.1023 0.133 Uiso 1 1 calc R . .
H14C H 0.3611 0.1677 0.1492 0.133 Uiso 1 1 calc R . .
C15 C 0.2024(4) 0.14249(14) 0.0552(2) 0.0985(17) Uani 1 1 d . . .
H15A H 0.2431 0.1220 0.0541 0.148 Uiso 1 1 calc R . .
H15B H 0.1909 0.1622 0.0109 0.148 Uiso 1 1 calc R . .
H15C H 0.1501 0.1286 0.0488 0.148 Uiso 1 1 calc R . .
C16 C 0.2540(2) 0.05742(10) 0.16452(19) 0.0530(8) Uani 1 1 d . . .
C17 C 0.3332(3) 0.05712(14) 0.1487(3) 0.0770(12) Uani 1 1 d . . .
H17A H 0.3282 0.0777 0.1073 0.115 Uiso 1 1 calc R . .
H17B H 0.3407 0.0297 0.1297 0.115 Uiso 1 1 calc R . .
H17C H 0.3818 0.0637 0.1989 0.115 Uiso 1 1 calc R . .
C18 C 0.1759(3) 0.04660(13) 0.0889(2) 0.0698(11) Uani 1 1 d . . .
H18A H 0.1256 0.0522 0.0988 0.105 Uiso 1 1 calc R . .
H18B H 0.1774 0.0173 0.0762 0.105 Uiso 1 1 calc R . .
H18C H 0.1745 0.0634 0.0433 0.105 Uiso 1 1 calc R . .
C19 C 0.2633(3) 0.02408(10) 0.2278(2) 0.0609(10) Uani 1 1 d . . .
H19A H 0.3133 0.0298 0.2774 0.091 Uiso 1 1 calc R . .
H19B H 0.2690 -0.0030 0.2065 0.091 Uiso 1 1 calc R . .
H19C H 0.2135 0.0242 0.2401 0.091 Uiso 1 1 calc R . .
C20 C 0.2896(3) 0.19274(10) 0.3151(2) 0.0689(11) Uani 1 1 d . . .
H20A H 0.2502 0.2007 0.3396 0.083 Uiso 1 1 calc R . .
H20B H 0.2815 0.2120 0.2701 0.083 Uiso 1 1 calc R . .
C21 C 0.3790(4) 0.19589(14) 0.3783(3) 0.1028(18) Uani 1 1 d . . .
H21A H 0.3870 0.1767 0.4227 0.154 Uiso 1 1 calc R . .
H21B H 0.3899 0.2241 0.3994 0.154 Uiso 1 1 calc R . .
H21C H 0.4179 0.1889 0.3535 0.154 Uiso 1 1 calc R . .
C22 C 0.4106(3) 0.08006(12) 0.4055(2) 0.0657(10) Uani 1 1 d . . .
H22A H 0.4410 0.0850 0.3712 0.099 Uiso 1 1 calc R . .
H22B H 0.4204 0.0517 0.4258 0.099 Uiso 1 1 calc R . .
H22C H 0.4306 0.0993 0.4513 0.099 Uiso 1 1 calc R . .
Zr31 Zr 0.68756(2) 0.169778(10) 0.28934(2) 0.05079(11) Uani 1 1 d . . .
N31 N 0.7244(2) 0.17540(8) 0.1951(2) 0.0651(9) Uani 1 1 d . A .
N32 N 0.6709(2) 0.22779(9) 0.2306(2) 0.0755(10) Uani 1 1 d . A .
CT31 C 0.7557(3) 0.17430(14) 0.4227(2) 0.000 Uiso 0.00 1 d P A 1
C31 C 0.8233(6) 0.1740(4) 0.4142(6) 0.076(3) Uani 0.66 1 d P A 1
C32 C 0.7761(7) 0.2088(3) 0.4141(5) 0.060(2) Uani 0.66 1 d P A 1
C33 C 0.7053(7) 0.1971(2) 0.4290(5) 0.058(3) Uani 0.66 1 d P A 1
C34 C 0.7095(11) 0.1540(3) 0.4336(7) 0.094(4) Uani 0.66 1 d P A 1
C35 C 0.7644(8) 0.1375(3) 0.4227(5) 0.090(3) Uani 0.66 1 d P A 1
C36 C 0.9039(5) 0.1718(4) 0.4056(5) 0.138(5) Uani 0.66 1 d P A 1
H36A H 0.9064 0.1940 0.3698 0.207 Uiso 0.66 1 calc PR A 1
H36B H 0.9083 0.1451 0.3824 0.207 Uiso 0.66 1 calc PR A 1
H36C H 0.9504 0.1749 0.4589 0.207 Uiso 0.66 1 calc PR A 1
C37 C 0.8103(5) 0.2528(2) 0.4186(5) 0.099(3) Uani 0.66 1 d P A 1
H37A H 0.7651 0.2727 0.4097 0.148 Uiso 0.66 1 calc PR A 1
H37B H 0.8320 0.2564 0.3768 0.148 Uiso 0.66 1 calc PR A 1
H37C H 0.8556 0.2574 0.4721 0.148 Uiso 0.66 1 calc PR A 1
C38 C 0.6483(7) 0.2265(3) 0.4463(5) 0.102(3) Uani 0.66 1 d P A 1
H38A H 0.5910 0.2156 0.4236 0.153 Uiso 0.66 1 calc PR A 1
H38B H 0.6493 0.2533 0.4216 0.153 Uiso 0.66 1 calc PR A 1
H38C H 0.6675 0.2298 0.5050 0.153 Uiso 0.66 1 calc PR A 1
C39 C 0.6368(10) 0.1306(4) 0.4524(6) 0.142(5) Uani 0.66 1 d P A 1
H39A H 0.6620 0.1173 0.5056 0.213 Uiso 0.66 1 calc PR A 1
H39B H 0.6098 0.1097 0.4107 0.213 Uiso 0.66 1 calc PR A 1
H39C H 0.5949 0.1508 0.4522 0.213 Uiso 0.66 1 calc PR A 1
C40 C 0.7985(10) 0.0940(2) 0.4304(5) 0.155(6) Uani 0.66 1 d P A 1
H40A H 0.7581 0.0766 0.3881 0.233 Uiso 0.66 1 calc PR A 1
H40B H 0.8076 0.0829 0.4838 0.233 Uiso 0.66 1 calc PR A 1
H40C H 0.8518 0.0944 0.4244 0.233 Uiso 0.66 1 calc PR A 1
C31A C 0.7939(6) 0.1887(4) 0.4197(7) 0.15(3) Uani 0.34 1 d PG A 2
C32A C 0.7174(7) 0.1943(4) 0.4279(8) 0.107(14) Uani 0.34 1 d PG A 2
C33A C 0.6816(7) 0.1551(4) 0.4261(8) 0.059(7) Uani 0.34 1 d PG A 2
C34A C 0.7359(6) 0.1252(3) 0.4168(6) 0.49(8) Uani 0.34 1 d PG A 2
C35A C 0.8053(5) 0.1459(3) 0.4129(5) 0.064(5) Uani 0.34 1 d PG A 2
C36A C 0.8527(10) 0.2222(5) 0.4186(11) 0.160(9) Uiso 0.34 1 d PG A 2
H36D H 0.9015 0.2229 0.4707 0.240 Uiso 0.34 1 calc PR A 2
H36E H 0.8237 0.2488 0.4091 0.240 Uiso 0.34 1 calc PR A 2
H36F H 0.8712 0.2168 0.3751 0.240 Uiso 0.34 1 calc PR A 2
C37A C 0.6807(11) 0.2349(5) 0.4369(13) 0.183(17) Uiso 0.34 1 d PG A 2
H37D H 0.6229 0.2370 0.3960 0.274 Uiso 0.34 1 calc PR A 2
H37E H 0.7143 0.2574 0.4294 0.274 Uiso 0.34 1 calc PR A 2
H37F H 0.6810 0.2367 0.4911 0.274 Uiso 0.34 1 calc PR A 2
C38A C 0.6001(11) 0.1466(5) 0.4328(13) 0.173(17) Uiso 0.34 1 d PG A 2
H38D H 0.5692 0.1725 0.4271 0.260 Uiso 0.34 1 calc PR A 2
H38E H 0.6114 0.1344 0.4858 0.260 Uiso 0.34 1 calc PR A 2
H38F H 0.5665 0.1274 0.3900 0.260 Uiso 0.34 1 calc PR A 2
C39A C 0.7222(9) 0.0794(4) 0.4120(11) 0.137(8) Uiso 0.34 1 d PG A 2
H39D H 0.7029 0.0708 0.4535 0.206 Uiso 0.34 1 calc PR A 2
H39E H 0.7751 0.0653 0.4211 0.206 Uiso 0.34 1 calc PR A 2
H39F H 0.6798 0.0721 0.3583 0.206 Uiso 0.34 1 calc PR A 2
C40A C 0.8783(8) 0.1261(4) 0.4032(9) 0.114(6) Uiso 0.34 1 d PG A 2
H40D H 0.9090 0.1469 0.3869 0.171 Uiso 0.34 1 calc PR A 2
H40E H 0.8578 0.1046 0.3616 0.171 Uiso 0.34 1 calc PR A 2
H40F H 0.9158 0.1137 0.4548 0.171 Uiso 0.34 1 calc PR A 2
C41 C 0.7056(3) 0.21556(12) 0.1789(2) 0.0704(11) Uani 1 1 d . . .
C42 C 0.7214(4) 0.24584(15) 0.1209(3) 0.108(2) Uani 1 1 d . A .
C43 C 0.7813(4) 0.27986(15) 0.1737(3) 0.113(2) Uani 1 1 d . . .
H43A H 0.8009 0.2968 0.1399 0.169 Uiso 1 1 calc R A .
H43B H 0.8296 0.2670 0.2171 0.169 Uiso 1 1 calc R . .
H43C H 0.7514 0.2973 0.1975 0.169 Uiso 1 1 calc R . .
C44 C 0.6361(5) 0.2626(2) 0.0599(4) 0.171(4) Uani 1 1 d . . .
H44A H 0.6048 0.2742 0.0894 0.256 Uiso 1 1 calc R A .
H44B H 0.6037 0.2401 0.0249 0.256 Uiso 1 1 calc R . .
H44C H 0.6457 0.2842 0.0266 0.256 Uiso 1 1 calc R . .
C45 C 0.7684(5) 0.2260(2) 0.0753(3) 0.154(4) Uani 1 1 d . . .
H45A H 0.7829 0.2471 0.0445 0.231 Uiso 1 1 calc R A .
H45B H 0.7327 0.2050 0.0381 0.231 Uiso 1 1 calc R . .
H45C H 0.8198 0.2130 0.1141 0.231 Uiso 1 1 calc R . .
C46 C 0.7457(2) 0.13858(12) 0.1555(2) 0.0598(9) Uani 1 1 d . . .
C47 C 0.7338(3) 0.10442(12) 0.2088(3) 0.0691(10) Uani 1 1 d . A .
H47A H 0.7709 0.1096 0.2656 0.104 Uiso 1 1 calc R . .
H47B H 0.7475 0.0776 0.1921 0.104 Uiso 1 1 calc R . .
H47C H 0.6753 0.1042 0.2026 0.104 Uiso 1 1 calc R . .
C48 C 0.8358(3) 0.1363(2) 0.1650(3) 0.114(2) Uani 1 1 d . A .
H48A H 0.8439 0.1549 0.1262 0.172 Uiso 1 1 calc R . .
H48B H 0.8488 0.1080 0.1549 0.172 Uiso 1 1 calc R . .
H48C H 0.8733 0.1444 0.2202 0.172 Uiso 1 1 calc R . .
C49 C 0.6827(3) 0.13103(14) 0.0683(2) 0.0850(14) Uani 1 1 d . A .
H49A H 0.6255 0.1332 0.0653 0.127 Uiso 1 1 calc R . .
H49B H 0.6914 0.1034 0.0511 0.127 Uiso 1 1 calc R . .
H49C H 0.6908 0.1517 0.0326 0.127 Uiso 1 1 calc R . .
C50 C 0.6379(4) 0.26840(14) 0.2388(3) 0.113(2) Uani 1 1 d . . .
H50A H 0.6399 0.2873 0.1966 0.136 Uiso 1 1 calc R A .
H50B H 0.6730 0.2803 0.2924 0.136 Uiso 1 1 calc R . .
C51 C 0.5497(5) 0.2643(2) 0.2303(5) 0.157(3) Uani 1 1 d . A .
H51A H 0.5134 0.2570 0.1743 0.235 Uiso 1 1 calc R . .
H51B H 0.5311 0.2905 0.2443 0.235 Uiso 1 1 calc R . .
H51C H 0.5466 0.2426 0.2668 0.235 Uiso 1 1 calc R . .
C52 C 0.5603(3) 0.14284(16) 0.2522(3) 0.0886(14) Uani 1 1 d . A .
H52A H 0.5352 0.1385 0.1934 0.133 Uiso 1 1 calc R . .
H52B H 0.5250 0.1617 0.2670 0.133 Uiso 1 1 calc R . .
H52C H 0.5644 0.1164 0.2797 0.133 Uiso 1 1 calc R . .
B61 B 0.2229(2) 0.36120(10) 0.2661(2) 0.0418(8) Uani 1 1 d . . .
C61 C 0.1596(2) 0.32101(9) 0.25128(19) 0.0448(7) Uani 1 1 d . . .
C62 C 0.1010(2) 0.31215(10) 0.1738(2) 0.0503(8) Uani 1 1 d . . .
F62 F 0.10145(14) 0.33457(6) 0.11033(11) 0.0605(5) Uani 1 1 d . . .
C63 C 0.0412(2) 0.28172(11) 0.1548(2) 0.0604(9) Uani 1 1 d . . .
F63 F -0.01370(17) 0.27586(8) 0.07749(15) 0.0880(7) Uani 1 1 d . . .
C64 C 0.0372(3) 0.25763(10) 0.2154(3) 0.0631(10) Uani 1 1 d . . .
F64 F -0.02036(17) 0.22731(7) 0.19876(18) 0.0925(8) Uani 1 1 d . . .
C65 C 0.0912(3) 0.26536(10) 0.2929(3) 0.0595(9) Uani 1 1 d . . .
F65 F 0.08668(17) 0.24275(6) 0.35402(16) 0.0801(7) Uani 1 1 d . . .
C66 C 0.1507(2) 0.29648(10) 0.3103(2) 0.0507(8) Uani 1 1 d . . .
F66 F 0.19933(14) 0.30193(6) 0.38955(12) 0.0647(5) Uani 1 1 d . . .
C67 C 0.2829(2) 0.35851(9) 0.21510(19) 0.0445(7) Uani 1 1 d . . .
C68 C 0.3323(2) 0.39242(10) 0.21466(19) 0.0483(7) Uani 1 1 d . . .
F68 F 0.32503(12) 0.42786(5) 0.25075(11) 0.0532(4) Uani 1 1 d . . .
C69 C 0.3882(2) 0.39300(11) 0.1787(2) 0.0530(8) Uani 1 1 d . . .
F69 F 0.43255(13) 0.42690(7) 0.17936(13) 0.0659(5) Uani 1 1 d . . .
C70 C 0.3988(2) 0.35761(12) 0.1411(2) 0.0570(9) Uani 1 1 d . . .
F70 F 0.45443(14) 0.35706(8) 0.10652(14) 0.0741(6) Uani 1 1 d . . .
C71 C 0.3532(2) 0.32336(11) 0.1402(2) 0.0552(8) Uani 1 1 d . . .
F71 F 0.36304(15) 0.28835(7) 0.10438(14) 0.0716(6) Uani 1 1 d . . .
C72 C 0.2973(2) 0.32420(10) 0.1768(2) 0.0516(8) Uani 1 1 d . . .
F72 F 0.25703(14) 0.28814(6) 0.17386(14) 0.0631(5) Uani 1 1 d . . .
C73 C 0.15578(19) 0.40004(9) 0.23672(18) 0.0402(6) Uani 1 1 d . . .
C74 C 0.10835(19) 0.40953(9) 0.28059(18) 0.0417(7) Uani 1 1 d . . .
F74 F 0.12036(11) 0.38740(5) 0.34826(10) 0.0492(4) Uani 1 1 d . . .
C75 C 0.04986(19) 0.44055(9) 0.26183(19) 0.0454(7) Uani 1 1 d . . .
F75 F 0.00855(12) 0.44790(6) 0.30913(12) 0.0578(5) Uani 1 1 d . . .
C76 C 0.03365(19) 0.46406(9) 0.1938(2) 0.0460(7) Uani 1 1 d . . .
F76 F -0.02139(12) 0.49539(6) 0.17384(12) 0.0604(5) Uani 1 1 d . . .
C77 C 0.0750(2) 0.45472(9) 0.14552(18) 0.0457(7) Uani 1 1 d . . .
F77 F 0.05906(13) 0.47691(6) 0.07734(12) 0.0601(5) Uani 1 1 d . . .
C78 C 0.1338(2) 0.42364(9) 0.16731(18) 0.0430(7) Uani 1 1 d . . .
F78 F 0.17101(12) 0.41726(6) 0.11517(11) 0.0529(4) Uani 1 1 d . . .
C79 C 0.2927(2) 0.36550(9) 0.36113(19) 0.0445(7) Uani 1 1 d . . .
C80 C 0.3488(2) 0.33313(10) 0.3950(2) 0.0519(8) Uani 1 1 d . . .
F80 F 0.34138(14) 0.29854(6) 0.35041(13) 0.0658(5) Uani 1 1 d . . .
C81 C 0.4126(2) 0.33331(12) 0.4714(2) 0.0584(9) Uani 1 1 d . . .
F81 F 0.46390(15) 0.30053(7) 0.49824(15) 0.0815(7) Uani 1 1 d . . .
C82 C 0.4234(2) 0.36744(12) 0.5191(2) 0.0579(9) Uani 1 1 d . . .
F82 F 0.48621(14) 0.36872(8) 0.59407(13) 0.0792(7) Uani 1 1 d . . .
C83 C 0.3713(2) 0.40060(11) 0.4899(2) 0.0520(8) Uani 1 1 d . . .
F83 F 0.38249(14) 0.43463(7) 0.53538(13) 0.0707(6) Uani 1 1 d . . .
C84 C 0.3084(2) 0.39922(10) 0.41235(19) 0.0444(7) Uani 1 1 d . . .
F84 F 0.26351(12) 0.43450(5) 0.38788(11) 0.0513(4) Uani 1 1 d . . .
B91 B 0.7442(2) 0.43644(11) 0.2958(2) 0.0414(7) Uani 1 1 d . . .
C91 C 0.68989(19) 0.44095(9) 0.19664(18) 0.0420(7) Uani 1 1 d . . .
C92 C 0.6662(2) 0.47715(10) 0.15276(19) 0.0455(7) Uani 1 1 d . . .
F92 F 0.69061(13) 0.51420(6) 0.19000(11) 0.0561(5) Uani 1 1 d . . .
C93 C 0.6171(2) 0.47877(11) 0.0698(2) 0.0519(8) Uani 1 1 d . . .
F93 F 0.59855(14) 0.51554(7) 0.03167(13) 0.0706(6) Uani 1 1 d . . .
C94 C 0.5881(2) 0.44326(12) 0.02702(19) 0.0549(9) Uani 1 1 d . . .
F94 F 0.54027(13) 0.44455(8) -0.05344(12) 0.0743(6) Uani 1 1 d . . .
C95 C 0.6078(2) 0.40645(12) 0.0670(2) 0.0551(8) Uani 1 1 d . . .
F95 F 0.57993(14) 0.37098(7) 0.02590(13) 0.0756(6) Uani 1 1 d . . .
C96 C 0.6560(2) 0.40607(11) 0.1493(2) 0.0501(8) Uani 1 1 d . . .
F96 F 0.67083(14) 0.36841(6) 0.18401(12) 0.0673(6) Uani 1 1 d . . .
C97 C 0.80472(19) 0.47648(9) 0.33988(19) 0.0431(7) Uani 1 1 d . . .
C98 C 0.8204(2) 0.49085(10) 0.4174(2) 0.0548(8) Uani 1 1 d . . .
F98 F 0.77532(16) 0.47721(7) 0.45815(12) 0.0704(6) Uani 1 1 d . . .
C99 C 0.8810(3) 0.51969(11) 0.4581(2) 0.0653(10) Uani 1 1 d . . .
F99 F 0.89247(19) 0.53208(8) 0.53290(13) 0.0944(8) Uani 1 1 d . . .
C100 C 0.9308(2) 0.53569(11) 0.4224(3) 0.0657(11) Uani 1 1 d . . .
F100 F 0.99042(15) 0.56391(7) 0.46081(18) 0.0942(9) Uani 1 1 d . . .
C101 C 0.9176(2) 0.52303(10) 0.3459(3) 0.0591(9) Uani 1 1 d . . .
F101 F 0.96427(14) 0.53894(7) 0.30931(18) 0.0827(7) Uani 1 1 d . . .
C102 C 0.8565(2) 0.49402(9) 0.3072(2) 0.0479(7) Uani 1 1 d . . .
F102 F 0.84808(13) 0.48262(6) 0.23257(13) 0.0594(5) Uani 1 1 d . . .
C103 C 0.81509(19) 0.39913(9) 0.32148(18) 0.0419(7) Uani 1 1 d . . .
C104 C 0.8536(2) 0.38374(9) 0.27332(18) 0.0445(7) Uani 1 1 d . . .
F104 F 0.82891(13) 0.39620(6) 0.19588(11) 0.0580(5) Uani 1 1 d . . .
C105 C 0.9188(2) 0.35508(10) 0.2994(2) 0.0513(8) Uani 1 1 d . . .
F105 F 0.95161(14) 0.34200(6) 0.24746(14) 0.0666(5) Uani 1 1 d . . .
C106 C 0.9492(2) 0.34053(11) 0.3765(2) 0.0574(9) Uani 1 1 d . . .
F106 F 1.01168(16) 0.31289(7) 0.40266(15) 0.0838(7) Uani 1 1 d . . .
C107 C 0.9148(3) 0.35524(11) 0.4279(2) 0.0612(9) Uani 1 1 d . . .
F107 F 0.94487(17) 0.34138(8) 0.50482(14) 0.0864(7) Uani 1 1 d . . .
C108 C 0.8504(2) 0.38340(10) 0.39971(19) 0.0511(8) Uani 1 1 d . . .
F108 F 0.82180(14) 0.39680(7) 0.45473(11) 0.0668(6) Uani 1 1 d . . .
C109 C 0.6692(2) 0.42878(10) 0.32727(18) 0.0468(7) Uani 1 1 d . . .
C110 C 0.6209(2) 0.46146(12) 0.3345(2) 0.0553(8) Uani 1 1 d . . .
F110 F 0.63731(15) 0.50015(7) 0.31720(14) 0.0707(6) Uani 1 1 d . . .
C111 C 0.5563(2) 0.45784(15) 0.3599(2) 0.0671(11) Uani 1 1 d . . .
F111 F 0.51610(17) 0.49112(10) 0.36935(17) 0.0962(9) Uani 1 1 d . . .
C112 C 0.5345(2) 0.41940(17) 0.3754(2) 0.0717(12) Uani 1 1 d . . .
F112 F 0.47195(15) 0.41539(11) 0.40034(17) 0.1043(10) Uani 1 1 d . . .
C113 C 0.5755(3) 0.38556(15) 0.3650(2) 0.0693(11) Uani 1 1 d . . .
F113 F 0.55269(18) 0.34719(9) 0.37784(17) 0.0979(9) Uani 1 1 d . . .
C114 C 0.6419(2) 0.39049(12) 0.3425(2) 0.0575(9) Uani 1 1 d . . .
F114 F 0.68156(16) 0.35528(7) 0.33801(15) 0.0757(6) Uani 1 1 d . . .
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 N1 2.123(3) . ?
Zr1 N2 2.157(3) . ?
Zr1 CT1 2.1976(16) . ?
Zr1 C22 2.203(4) . ?
Zr1 C2 2.464(4) . ?
Zr1 C1 2.480(4) . ?
Zr1 C3 2.498(3) . ?
Zr1 C5 2.521(3) . ?
Zr1 C4 2.556(3) . ?
N1 C11 1.349(4) . ?
N1 C16 1.491(4) . ?
N2 C11 1.338(4) . ?
N2 C20 1.475(4) . ?
C1 C2 1.394(5) . ?
C1 C5 1.423(5) . ?
C1 C6 1.511(5) . ?
C2 C3 1.416(5) . ?
C2 C7 1.524(6) . ?
C3 C4 1.412(5) . ?
C3 C8 1.519(5) . ?
C4 C5 1.411(5) . ?
C4 C9 1.498(5) . ?
C5 C10 1.501(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.545(4) . ?
C12 C14 1.518(6) . ?
C12 C15 1.528(6) . ?
C12 C13 1.547(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.522(6) . ?
C16 C18 1.527(5) . ?
C16 C19 1.534(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.516(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Zr31 N31 2.058(4) . ?
Zr31 N32 2.121(3) . ?
Zr31 CT31 2.216(4) . ?
Zr31 C52 2.221(5) . ?
Zr31 C31A 2.410(11) . ?
Zr31 C35 2.463(8) . ?
Zr31 C35A 2.463(8) . ?
Zr31 C32A 2.473(13) . ?
Zr31 C32 2.497(9) . ?
Zr31 C31 2.523(9) . ?
Zr31 C34 2.529(10) . ?
Zr31 C34A 2.556(11) . ?
N31 C41 1.346(5) . ?
N31 C46 1.515(5) . ?
N32 C41 1.362(6) . ?
N32 C50 1.469(6) . ?
C31 C32 1.396(19) . ?
C31 C36 1.478(13) . ?
C31 C35 1.616(19) . ?
C32 C33 1.419(15) . ?
C32 C37 1.535(13) . ?
C33 C34 1.401(13) . ?
C33 C38 1.500(13) . ?
C34 C35 1.181(17) . ?
C34 C39 1.628(15) . ?
C35 C40 1.515(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C31A C35A 1.412(6) . ?
C31A C32A 1.412(6) . ?
C31A C36A 1.501(6) . ?
C32A C33A 1.412(6) . ?
C32A C37A 1.501(6) . ?
C33A C34A 1.412(6) . ?
C33A C38A 1.501(6) . ?
C34A C35A 1.412(6) . ?
C34A C39A 1.501(6) . ?
C35A C40A 1.501(6) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 C42 1.542(6) . ?
C42 C45 1.522(10) . ?
C42 C44 1.546(9) . ?
C42 C43 1.552(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C48 1.513(6) . ?
C46 C49 1.530(5) . ?
C46 C47 1.537(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.489(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
B61 C73 1.654(4) . ?
B61 C67 1.655(5) . ?
B61 C79 1.657(5) . ?
B61 C61 1.658(5) . ?
C61 C62 1.387(5) . ?
C61 C66 1.389(4) . ?
C62 F62 1.361(4) . ?
C62 C63 1.374(5) . ?
C63 F63 1.348(4) . ?
C63 C64 1.370(5) . ?
C64 F64 1.349(4) . ?
C64 C65 1.356(6) . ?
C65 F65 1.355(4) . ?
C65 C66 1.389(5) . ?
C66 F66 1.347(4) . ?
C67 C72 1.386(4) . ?
C67 C68 1.400(5) . ?
C68 F68 1.353(4) . ?
C68 C69 1.375(5) . ?
C69 F69 1.342(4) . ?
C69 C70 1.384(5) . ?
C70 F70 1.352(4) . ?
C70 C71 1.362(5) . ?
C71 F71 1.352(4) . ?
C71 C72 1.384(5) . ?
C72 F72 1.354(4) . ?
C73 C78 1.384(4) . ?
C73 C74 1.394(4) . ?
C74 F74 1.359(3) . ?
C74 C75 1.373(4) . ?
C75 F75 1.345(4) . ?
C75 C76 1.375(5) . ?
C76 F76 1.342(3) . ?
C76 C77 1.373(5) . ?
C77 F77 1.355(4) . ?
C77 C78 1.376(4) . ?
C78 F78 1.361(3) . ?
C79 C84 1.386(4) . ?
C79 C80 1.395(4) . ?
C80 F80 1.356(4) . ?
C80 C81 1.377(5) . ?
C81 F81 1.346(4) . ?
C81 C82 1.367(5) . ?
C82 F82 1.353(4) . ?
C82 C83 1.368(5) . ?
C83 F83 1.342(4) . ?
C83 C84 1.385(5) . ?
C84 F84 1.355(4) . ?
B91 C109 1.646(5) . ?
B91 C103 1.655(5) . ?
B91 C97 1.658(4) . ?
B91 C91 1.658(4) . ?
C91 C92 1.382(4) . ?
C91 C96 1.396(4) . ?
C92 F92 1.358(4) . ?
C92 C93 1.392(5) . ?
C93 F93 1.349(4) . ?
C93 C94 1.364(5) . ?
C94 F94 1.351(4) . ?
C94 C95 1.365(5) . ?
C95 F95 1.348(4) . ?
C95 C96 1.379(5) . ?
C96 F96 1.349(4) . ?
C97 C102 1.387(5) . ?
C97 C98 1.395(5) . ?
C98 F98 1.352(4) . ?
C98 C99 1.378(5) . ?
C99 F99 1.346(4) . ?
C99 C100 1.377(6) . ?
C100 F100 1.347(4) . ?
C100 C101 1.370(6) . ?
C101 F101 1.344(4) . ?
C101 C102 1.380(5) . ?
C102 F102 1.348(4) . ?
C103 C108 1.389(4) . ?
C103 C104 1.391(4) . ?
C104 F104 1.348(4) . ?
C104 C105 1.394(5) . ?
C105 F105 1.353(4) . ?
C105 C106 1.358(5) . ?
C106 F106 1.339(4) . ?
C106 C107 1.381(5) . ?
C107 F107 1.348(4) . ?
C107 C108 1.374(5) . ?
C108 F108 1.354(4) . ?
C109 C110 1.393(5) . ?
C109 C114 1.397(5) . ?
C110 F110 1.352(4) . ?
C110 C111 1.384(5) . ?
C111 F111 1.336(5) . ?
C111 C112 1.365(6) . ?
C112 F112 1.346(4) . ?
C112 C113 1.364(6) . ?
C113 F113 1.355(5) . ?
C113 C114 1.385(5) . ?
C114 F114 1.355(4) . ?
