#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061225.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_4061225
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049332t
_journal_year                    2004
_chemical_formula_sum            'C47 H80 Cl N2 O0.5 Zr'
_chemical_formula_weight         807.80
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.159(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   78.474(16)
_cell_length_b                   11.430(3)
_cell_length_c                   21.035(4)
_cell_measurement_temperature    123(2)
_cell_volume                     18444(7)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.164
_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      'C 2/c'
_cod_original_formula_sum        'C47 H80 Cl N2 O0.50 Zr'
_cod_database_code               4061225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.069592(8) 0.49382(6) -0.25311(4) 0.03266(19) Uani 1 1 d . . .
Cl2 Cl 0.05149(2) 0.32047(19) -0.26150(16) 0.0785(9) Uani 1 1 d . . .
N3 N 0.08759(6) 0.6639(4) -0.2436(2) 0.0213(11) Uani 1 1 d . . .
C4 C 0.08463(8) 0.7097(5) -0.1898(3) 0.0235(14) Uani 1 1 d . . .
C5 C 0.07012(8) 0.6583(6) -0.1650(3) 0.0292(15) Uani 1 1 d . . .
H5 H 0.0729 0.6295 -0.1217 0.035 Uiso 1 1 calc R . .
C6 C 0.05279(9) 0.6468(6) -0.1974(4) 0.0362(18) Uani 1 1 d . . .
N7 N 0.04997(6) 0.6348(5) -0.2640(3) 0.0285(13) Uani 1 1 d . . .
C8 C 0.10006(8) 0.6982(6) -0.2835(3) 0.0256(14) Uani 1 1 d . . .
C9 C 0.11749(8) 0.6570(6) -0.2691(3) 0.0254(14) Uani 1 1 d . . .
C10 C 0.12764(8) 0.6741(6) -0.3156(3) 0.0318(16) Uani 1 1 d . . .
H10 H 0.1393 0.6460 -0.3067 0.038 Uiso 1 1 calc R . .
C11 C 0.12138(9) 0.7304(6) -0.3742(3) 0.0354(17) Uani 1 1 d . . .
H11 H 0.1285 0.7406 -0.4051 0.042 Uiso 1 1 calc R . .
C12 C 0.10450(9) 0.7710(6) -0.3863(3) 0.0332(16) Uani 1 1 d . . .
H12 H 0.1000 0.8101 -0.4262 0.040 Uiso 1 1 calc R . .
C13 C 0.09362(8) 0.7566(6) -0.3417(3) 0.0306(15) Uani 1 1 d . . .
C14 C 0.07518(9) 0.8063(7) -0.3608(4) 0.0403(18) Uani 1 1 d . . .
H14 H 0.0695 0.7979 -0.3226 0.048 Uiso 1 1 calc R . .
C15 C 0.07563(13) 0.9362(8) -0.3769(5) 0.069(3) Uani 1 1 d . . .
H15A H 0.0775 0.9455 -0.4213 0.103 Uiso 1 1 calc R . .
H15B H 0.0852 0.9740 -0.3463 0.103 Uiso 1 1 calc R . .
H15C H 0.0645 0.9725 -0.3737 0.103 Uiso 1 1 calc R . .
C16 C 0.06400(10) 0.7397(8) -0.4182(4) 0.055(2) Uani 1 1 d . . .
H16A H 0.0689 0.7502 -0.4569 0.082 Uiso 1 1 calc R . .
H16B H 0.0521 0.7701 -0.4267 0.082 Uiso 1 1 calc R . .
H16C H 0.0639 0.6563 -0.4075 0.082 Uiso 1 1 calc R . .
C17 C 0.12621(8) 0.5963(6) -0.2068(3) 0.0265(15) Uani 1 1 d . . .
H17 H 0.1177 0.5943 -0.1773 0.032 Uiso 1 1 calc R . .
C18 C 0.14271(8) 0.6626(7) -0.1713(3) 0.0364(17) Uani 1 1 d . . .
H18A H 0.1511 0.6672 -0.1997 0.055 Uiso 1 1 calc R . .
H18B H 0.1480 0.6208 -0.1313 0.055 Uiso 1 1 calc R . .
H18C H 0.1395 0.7418 -0.1604 0.055 Uiso 1 1 calc R . .
C19 C 0.13111(9) 0.4698(6) -0.2194(3) 0.0313(16) Uani 1 1 d . . .
H19A H 0.1205 0.4257 -0.2384 0.047 Uiso 1 1 calc R . .
H19B H 0.1368 0.4334 -0.1782 0.047 Uiso 1 1 calc R . .
H19C H 0.1391 0.4694 -0.2495 0.047 Uiso 1 1 calc R . .
C20 C 0.09449(8) 0.8089(6) -0.1483(3) 0.0264(14) Uani 1 1 d . . .
C21 C 0.08160(9) 0.8888(6) -0.1213(4) 0.0372(18) Uani 1 1 d . . .
H21A H 0.0881 0.9495 -0.0935 0.056 Uiso 1 1 calc R . .
H21B H 0.0750 0.8416 -0.0957 0.056 Uiso 1 1 calc R . .
H21C H 0.0735 0.9256 -0.1576 0.056 Uiso 1 1 calc R . .
C22 C 0.10660(9) 0.7522(6) -0.0885(3) 0.0345(16) Uani 1 1 d . . .
H22A H 0.1143 0.6957 -0.1032 0.052 Uiso 1 1 calc R . .
H22B H 0.0995 0.7121 -0.0620 0.052 Uiso 1 1 calc R . .
H22C H 0.1136 0.8131 -0.0625 0.052 Uiso 1 1 calc R . .
C23 C 0.10487(9) 0.8891(6) -0.1845(4) 0.0387(18) Uani 1 1 d . . .
H23A H 0.1136 0.8430 -0.2007 0.058 Uiso 1 1 calc R . .
H23B H 0.1107 0.9498 -0.1549 0.058 Uiso 1 1 calc R . .
H23C H 0.0969 0.9260 -0.2213 0.058 Uiso 1 1 calc R . .
C24 C 0.03859(9) 0.6243(7) -0.1570(4) 0.043(2) Uani 1 1 d . . .
C25 C 0.04202(11) 0.5020(7) -0.1269(5) 0.061(3) Uani 1 1 d . . .
H25A H 0.0337 0.4860 -0.0992 0.092 Uiso 1 1 calc R . .
H25B H 0.0539 0.4985 -0.1005 0.092 Uiso 1 1 calc R . .
H25C H 0.0407 0.4434 -0.1615 0.092 Uiso 1 1 calc R . .
C26 C 0.03982(10) 0.7131(7) -0.1017(4) 0.051(2) Uani 1 1 d . . .
H26A H 0.0396 0.7926 -0.1193 0.076 Uiso 1 1 calc R . .
H26B H 0.0507 0.7009 -0.0697 0.076 Uiso 1 1 calc R . .
H26C H 0.0299 0.7026 -0.0806 0.076 Uiso 1 1 calc R . .
C27 C 0.01997(9) 0.6241(8) -0.1991(5) 0.061(3) Uani 1 1 d . . .
H27A H 0.0191 0.5648 -0.2333 0.092 Uiso 1 1 calc R . .
H27B H 0.0173 0.7013 -0.2189 0.092 Uiso 1 1 calc R . .
H27C H 0.0116 0.6060 -0.1717 0.092 Uiso 1 1 calc R . .
C28 C 0.03601(8) 0.6943(7) -0.3100(4) 0.0374(18) Uani 1 1 d . . .
C29 C 0.03157(8) 0.8118(6) -0.2989(4) 0.0344(17) Uani 1 1 d . . .
C30 C 0.01861(9) 0.8648(7) -0.3466(4) 0.0410(19) Uani 1 1 d . . .
H30 H 0.0157 0.9440 -0.3404 0.049 Uiso 1 1 calc R . .
C31 C 0.00989(9) 0.8085(8) -0.4018(4) 0.050(2) Uani 1 1 d . . .
H31 H 0.0010 0.8468 -0.4325 0.060 Uiso 1 1 calc R . .
C32 C 0.01448(10) 0.6957(9) -0.4105(5) 0.062(3) Uani 1 1 d . . .
H32 H 0.0085 0.6559 -0.4483 0.075 Uiso 1 1 calc R . .
C33 C 0.02740(9) 0.6348(8) -0.3677(4) 0.052(2) Uani 1 1 d . . .
C34 C 0.03083(10) 0.5112(8) -0.3861(5) 0.068(3) Uani 1 1 d . . .
H34 H 0.0425 0.4887 -0.3597 0.081 Uiso 1 1 calc R . .
C35 C 0.01725(11) 0.4298(9) -0.3650(7) 0.108(5) Uani 1 1 d . . .
H35A H 0.0177 0.4398 -0.3184 0.162 Uiso 1 1 calc R . .
H35B H 0.0199 0.3482 -0.3737 0.162 Uiso 1 1 calc R . .
H35C H 0.0056 0.4497 -0.3896 0.162 Uiso 1 1 calc R . .
C36 C 0.03158(12) 0.4930(11) -0.4568(6) 0.120(6) Uani 1 1 d . . .
H36A H 0.0206 0.5194 -0.4846 0.181 Uiso 1 1 calc R . .
H36B H 0.0333 0.4098 -0.4646 0.181 Uiso 1 1 calc R . .
H36C H 0.0413 0.5381 -0.4669 0.181 Uiso 1 1 calc R . .
C37 C 0.03985(9) 0.8899(6) -0.2420(3) 0.0362(17) Uani 1 1 d . . .
H37 H 0.0478 0.8415 -0.2088 0.043 Uiso 1 1 calc R . .
C38 C 0.02573(10) 0.9458(8) -0.2099(4) 0.058(2) Uani 1 1 d . . .
H38A H 0.0194 1.0055 -0.2390 0.088 Uiso 1 1 calc R . .
H38B H 0.0313 0.9820 -0.1685 0.088 Uiso 1 1 calc R . .
H38C H 0.0176 0.8852 -0.2020 0.088 Uiso 1 1 calc R . .
C39 C 0.05039(10) 0.9892(7) -0.2645(4) 0.051(2) Uani 1 1 d . . .
H39A H 0.0606 0.9564 -0.2780 0.076 Uiso 1 1 calc R . .
H39B H 0.0542 1.0443 -0.2287 0.076 Uiso 1 1 calc R . .
H39C H 0.0431 1.0301 -0.3013 0.076 Uiso 1 1 calc R . .
C40 C 0.08346(9) 0.4520(7) -0.3355(4) 0.0390(18) Uani 1 1 d . . .
H40A H 0.0781 0.5053 -0.3712 0.047 Uiso 1 1 calc R . .
H40B H 0.0955 0.4806 -0.3198 0.047 Uiso 1 1 calc R . .
C41 C 0.08558(10) 0.3330(8) -0.3698(5) 0.061(3) Uani 1 1 d . . .
C42 C 0.06847(12) 0.2985(11) -0.4148(6) 0.119(6) Uani 1 1 d . . .
H42A H 0.0647 0.3611 -0.4465 0.179 Uiso 1 1 calc R . .
H42B H 0.0596 0.2859 -0.3891 0.179 Uiso 1 1 calc R . .
H42C H 0.0701 0.2261 -0.4378 0.179 Uiso 1 1 calc R . .
C43 C 0.09138(10) 0.2357(7) -0.3205(5) 0.066(3) Uani 1 1 d . . .
H43A H 0.0933 0.1638 -0.3433 0.099 Uiso 1 1 calc R . .
H43B H 0.0823 0.2223 -0.2956 0.099 Uiso 1 1 calc R . .
H43C H 0.1022 0.2586 -0.2909 0.099 Uiso 1 1 calc R . .
C44 C 0.09992(12) 0.3477(9) -0.4088(4) 0.073(3) Uani 1 1 d . . .
H44A H 0.1011 0.2750 -0.4323 0.110 Uiso 1 1 calc R . .
H44B H 0.1110 0.3655 -0.3790 0.110 Uiso 1 1 calc R . .
H44C H 0.0968 0.4118 -0.4400 0.110 Uiso 1 1 calc R . .
C45 C 0.08903(9) 0.4129(6) -0.1717(4) 0.0384(18) Uani 1 1 d . . .
H45A H 0.0956 0.3630 -0.1965 0.046 Uiso 1 1 calc R . .
H45B H 0.0968 0.4804 -0.1577 0.046 Uiso 1 1 calc R . .
C46 C 0.09151(10) 0.3438(7) -0.1076(4) 0.046(2) Uani 1 1 d . . .
C47 C 0.07716(12) 0.2526(8) -0.1091(5) 0.069(3) Uani 1 1 d . . .
H47A H 0.0789 0.2136 -0.0668 0.103 Uiso 1 1 calc R . .
H47B H 0.0777 0.1946 -0.1430 0.103 Uiso 1 1 calc R . .
H47C H 0.0658 0.2913 -0.1185 0.103 Uiso 1 1 calc R . .
C48 C 0.10924(11) 0.2775(8) -0.0959(5) 0.060(3) Uani 1 1 d . . .
H48A H 0.1108 0.2335 -0.0551 0.091 Uiso 1 1 calc R . .
H48B H 0.1188 0.3340 -0.0933 0.091 Uiso 1 1 calc R . .
H48C H 0.1093 0.2234 -0.1320 0.091 Uiso 1 1 calc R . .
C49 C 0.09215(11) 0.4258(7) -0.0494(4) 0.051(2) Uani 1 1 d . . .
H49A H 0.0810 0.4671 -0.0542 0.076 Uiso 1 1 calc R . .
H49B H 0.1016 0.4828 -0.0476 0.076 Uiso 1 1 calc R . .
H49C H 0.0943 0.3799 -0.0091 0.076 Uiso 1 1 calc R . .
Zr50 Zr 0.193926(7) 0.75992(5) 0.13384(3) 0.01635(14) Uani 1 1 d . . .
Cl51 Cl 0.20964(2) 0.57565(13) 0.13895(7) 0.0240(3) Uani 1 1 d . . .
N52 N 0.21136(6) 0.8802(4) 0.0944(2) 0.0211(11) Uani 1 1 d . . .
C53 C 0.21858(8) 0.9177(5) 0.1564(3) 0.0198(13) Uani 1 1 d . . .
C54 C 0.20732(7) 0.9510(5) 0.1961(3) 0.0164(12) Uani 1 1 d . . .
H54 H 0.2114 0.9399 0.2415 0.020 Uiso 1 1 calc R . .
C55 C 0.18978(7) 1.0018(5) 0.1751(3) 0.0175(12) Uani 1 1 d . . .
N56 N 0.17868(6) 0.9405(4) 0.1333(2) 0.0144(10) Uani 1 1 d . . .
C57 C 0.21756(7) 0.9134(5) 0.0370(3) 0.0188(13) Uiso 1 1 d . . .
C58 C 0.21674(7) 0.8315(5) -0.0146(3) 0.0196(13) Uani 1 1 d . . .
C59 C 0.22250(8) 0.8647(6) -0.0701(3) 0.0268(15) Uani 1 1 d . . .
H59 H 0.2224 0.8090 -0.1037 0.032 Uiso 1 1 calc R . .
C60 C 0.22839(8) 0.9760(6) -0.0775(3) 0.0322(17) Uani 1 1 d . . .
H60 H 0.2323 0.9963 -0.1159 0.039 Uiso 1 1 calc R . .
C61 C 0.22864(8) 1.0568(6) -0.0302(3) 0.0298(15) Uani 1 1 d . . .
H61 H 0.2324 1.1340 -0.0367 0.036 Uiso 1 1 calc R . .
C62 C 0.22342(8) 1.0296(6) 0.0287(3) 0.0234(14) Uani 1 1 d . . .
C63 C 0.22505(9) 1.1310(6) 0.0779(3) 0.0328(17) Uani 1 1 d . . .
H63 H 0.2230 1.0998 0.1200 0.039 Uiso 1 1 calc R . .
C64 C 0.24322(10) 1.1896(7) 0.0903(3) 0.044(2) Uani 1 1 d . . .
H64A H 0.2445 1.2335 0.0515 0.066 Uiso 1 1 calc R . .
H64B H 0.2523 1.1293 0.0997 0.066 Uiso 1 1 calc R . .
H64C H 0.2444 1.2430 0.1274 0.066 Uiso 1 1 calc R . .
C65 C 0.21154(10) 1.2269(6) 0.0534(3) 0.0385(18) Uani 1 1 d . . .
H65A H 0.2119 1.2469 0.0084 0.058 Uiso 1 1 calc R . .
H65B H 0.2143 1.2965 0.0808 0.058 Uiso 1 1 calc R . .
H65C H 0.1999 1.1985 0.0553 0.058 Uiso 1 1 calc R . .
C66 C 0.21090(8) 0.7050(6) -0.0117(3) 0.0248(14) Uani 1 1 d . . .
H66 H 0.2037 0.7001 0.0223 0.030 Uiso 1 1 calc R . .
C67 C 0.19959(10) 0.6628(7) -0.0758(3) 0.0382(18) Uani 1 1 d . . .
H67A H 0.2064 0.6644 -0.1098 0.057 Uiso 1 1 calc R . .
H67B H 0.1894 0.7141 -0.0881 0.057 Uiso 1 1 calc R . .
H67C H 0.1957 0.5826 -0.0705 0.057 Uiso 1 1 calc R . .
C68 C 0.22660(9) 0.6244(6) 0.0092(4) 0.0391(18) Uani 1 1 d . . .
H68A H 0.2340 0.6286 -0.0227 0.059 Uiso 1 1 calc R . .
H68B H 0.2226 0.5437 0.0120 0.059 Uiso 1 1 calc R . .
H68C H 0.2333 0.6490 0.0519 0.059 Uiso 1 1 calc R . .
C69 C 0.23841(8) 0.9003(5) 0.1880(3) 0.0207(13) Uani 1 1 d . . .
C70 C 0.24584(8) 1.0061(6) 0.2316(3) 0.0280(15) Uani 1 1 d . . .
H70A H 0.2582 0.9923 0.2508 0.042 Uiso 1 1 calc R . .
H70B H 0.2394 1.0153 0.2663 0.042 Uiso 1 1 calc R . .
H70C H 0.2447 1.0774 0.2051 0.042 Uiso 1 1 calc R . .
C71 C 0.24989(8) 0.8770(7) 0.1391(3) 0.0304(16) Uani 1 1 d . . .
H71A H 0.2500 0.9463 0.1118 0.046 Uiso 1 1 calc R . .
H71B H 0.2452 0.8101 0.1117 0.046 Uiso 1 1 calc R . .
H71C H 0.2618 0.8595 0.1624 0.046 Uiso 1 1 calc R . .
C72 C 0.23993(8) 0.7907(6) 0.2325(3) 0.0313(16) Uani 1 1 d . . .
H72A H 0.2353 0.7223 0.2064 0.047 Uiso 1 1 calc R . .
H72B H 0.2332 0.8034 0.2663 0.047 Uiso 1 1 calc R . .
H72C H 0.2522 0.7773 0.2529 0.047 Uiso 1 1 calc R . .
C73 C 0.18723(8) 1.1188(5) 0.2093(3) 0.0207(13) Uani 1 1 d . . .
C74 C 0.20345(8) 1.1976(6) 0.2155(3) 0.0276(15) Uani 1 1 d . . .
H74A H 0.2020 1.2678 0.2405 0.041 Uiso 1 1 calc R . .
H74B H 0.2049 1.2205 0.1720 0.041 Uiso 1 1 calc R . .
H74C H 0.2138 1.1546 0.2378 0.041 Uiso 1 1 calc R . .
C75 C 0.17150(8) 1.1925(6) 0.1735(3) 0.0295(15) Uani 1 1 d . . .
H75A H 0.1716 1.2689 0.1947 0.044 Uiso 1 1 calc R . .
H75B H 0.1606 1.1516 0.1751 0.044 Uiso 1 1 calc R . .
H75C H 0.1723 1.2037 0.1281 0.044 Uiso 1 1 calc R . .
C76 C 0.18488(8) 1.0937(5) 0.2796(3) 0.0245(14) Uani 1 1 d . . .
H76A H 0.1950 1.0506 0.3035 0.037 Uiso 1 1 calc R . .
H76B H 0.1743 1.0469 0.2779 0.037 Uiso 1 1 calc R . .
H76C H 0.1838 1.1679 0.3018 0.037 Uiso 1 1 calc R . .
C77 C 0.16076(7) 0.9727(5) 0.1001(3) 0.0176(13) Uani 1 1 d . . .
C78 C 0.15766(8) 1.0080(5) 0.0347(3) 0.0203(13) Uani 1 1 d . . .
C79 C 0.14042(8) 1.0210(6) 0.0012(3) 0.0302(16) Uani 1 1 d . . .
H79 H 0.1382 1.0454 -0.0429 0.036 Uiso 1 1 calc R . .
C80 C 0.12655(8) 0.9993(6) 0.0307(3) 0.0313(16) Uani 1 1 d . . .
H80 H 0.1149 1.0083 0.0069 0.038 Uiso 1 1 calc R . .
C81 C 0.12971(8) 0.9654(6) 0.0935(3) 0.0269(15) Uani 1 1 d . . .
H81 H 0.1201 0.9504 0.1130 0.032 Uiso 1 1 calc R . .
C82 C 0.14670(8) 0.9511(5) 0.1316(3) 0.0210(13) Uani 1 1 d . . .
C83 C 0.14864(8) 0.9131(5) 0.2021(3) 0.0216(13) Uani 1 1 d . . .
H83 H 0.1613 0.9144 0.2230 0.026 Uiso 1 1 calc R . .
C84 C 0.14194(8) 0.7885(6) 0.2068(3) 0.0288(15) Uani 1 1 d . . .
H84A H 0.1297 0.7839 0.1840 0.043 Uiso 1 1 calc R . .
H84B H 0.1429 0.7676 0.2526 0.043 Uiso 1 1 calc R . .
H84C H 0.1489 0.7340 0.1867 0.043 Uiso 1 1 calc R . .
C85 C 0.13904(8) 0.9970(6) 0.2402(3) 0.0263(14) Uani 1 1 d . . .
H85A H 0.1425 1.0778 0.2339 0.039 Uiso 1 1 calc R . .
H85B H 0.1421 0.9775 0.2866 0.039 Uiso 1 1 calc R . .
H85C H 0.1264 0.9889 0.2245 0.039 Uiso 1 1 calc R . .
C86 C 0.17226(9) 1.0378(6) -0.0010(3) 0.0279(15) Uani 1 1 d . . .
H86 H 0.1836 1.0362 0.0311 0.033 Uiso 1 1 calc R . .
C87 C 0.16965(10) 1.1613(7) -0.0315(4) 0.046(2) Uani 1 1 d . . .
H87A H 0.1590 1.1625 -0.0656 0.070 Uiso 1 1 calc R . .
H87B H 0.1797 1.1812 -0.0505 0.070 Uiso 1 1 calc R . .
H87C H 0.1686 1.2186 0.0022 0.070 Uiso 1 1 calc R . .
C88 C 0.17315(10) 0.9495(7) -0.0557(3) 0.0381(18) Uani 1 1 d . . .
H88A H 0.1756 0.8713 -0.0369 0.057 Uiso 1 1 calc R . .
H88B H 0.1824 0.9726 -0.0778 0.057 Uiso 1 1 calc R . .
H88C H 0.1620 0.9486 -0.0870 0.057 Uiso 1 1 calc R . .
C89 C 0.16827(7) 0.7014(5) 0.0706(3) 0.0203(13) Uani 1 1 d . . .
H89A H 0.1592 0.7419 0.0890 0.024 Uiso 1 1 calc R . .
H89B H 0.1680 0.7386 0.0279 0.024 Uiso 1 1 calc R . .
C90 C 0.16086(8) 0.5756(5) 0.0539(3) 0.0229(14) Uani 1 1 d . . .
C91 C 0.17079(8) 0.5123(6) 0.0076(3) 0.0316(16) Uani 1 1 d . . .
H91A H 0.1663 0.4326 -0.0006 0.047 Uiso 1 1 calc R . .
H91B H 0.1832 0.5092 0.0277 0.047 Uiso 1 1 calc R . .
H91C H 0.1691 0.5551 -0.0336 0.047 Uiso 1 1 calc R . .
C92 C 0.16196(8) 0.4993(6) 0.1149(3) 0.0300(15) Uani 1 1 d . . .
H92A H 0.1558 0.5383 0.1451 0.045 Uiso 1 1 calc R . .
H92B H 0.1742 0.4878 0.1361 0.045 Uiso 1 1 calc R . .
H92C H 0.1565 0.4233 0.1023 0.045 Uiso 1 1 calc R . .
C93 C 0.14153(8) 0.5845(7) 0.0186(3) 0.0344(17) Uani 1 1 d . . .
H93A H 0.1371 0.5063 0.0051 0.052 Uiso 1 1 calc R . .
H93B H 0.1405 0.6348 -0.0197 0.052 Uiso 1 1 calc R . .
H93C H 0.1347 0.6181 0.0482 0.052 Uiso 1 1 calc R . .
C94 C 0.18787(7) 0.7214(5) 0.2313(3) 0.0203(13) Uani 1 1 d . . .
H94A H 0.1831 0.7979 0.2412 0.024 Uiso 1 1 calc R . .
H94B H 0.1775 0.6711 0.2182 0.024 Uiso 1 1 calc R . .
C95 C 0.19505(8) 0.6756(6) 0.3003(3) 0.0226(14) Uani 1 1 d . . .
C96 C 0.18022(9) 0.6306(7) 0.3312(3) 0.0359(17) Uani 1 1 d . . .
H96A H 0.1739 0.5681 0.3041 0.054 Uiso 1 1 calc R . .
H96B H 0.1722 0.6950 0.3343 0.054 Uiso 1 1 calc R . .
H96C H 0.1851 0.6001 0.3747 0.054 Uiso 1 1 calc R . .
C97 C 0.20871(9) 0.5802(7) 0.3022(3) 0.0383(18) Uani 1 1 d . . .
H97A H 0.2129 0.5544 0.3472 0.058 Uiso 1 1 calc R . .
H97B H 0.2185 0.6112 0.2851 0.058 Uiso 1 1 calc R . .
H97C H 0.2035 0.5138 0.2756 0.058 Uiso 1 1 calc R . .
C98 C 0.20378(10) 0.7780(7) 0.3441(3) 0.0416(19) Uani 1 1 d . . .
H98A H 0.2083 0.7491 0.3883 0.062 Uiso 1 1 calc R . .
H98B H 0.1952 0.8396 0.3451 0.062 Uiso 1 1 calc R . .
H98C H 0.2134 0.8097 0.3264 0.062 Uiso 1 1 calc R . .
C99 C -0.0004(3) 1.2326(19) -0.2114(10) 0.074(6) Uiso 0.50 1 d P . .
C100 C 0.0147(3) 1.235(2) -0.1429(10) 0.075(6) Uiso 0.50 1 d P . .
C101 C 0.01238(12) 1.1471(9) -0.1081(5) 0.064(3) Uani 1 1 d . . .
C102 C 0.02669(14) 1.1279(11) -0.0533(6) 0.080(3) Uani 1 1 d . . .
O103 O 0.02255(13) 1.0132(9) -0.0240(5) 0.124(3) Uani 1 1 d . . .
C104 C 0.0345(2) 0.9645(16) 0.0225(9) 0.050(4) Uiso 0.50 1 d P . .
C105 C 0.0274(2) 0.8560(18) 0.0511(9) 0.064(5) Uiso 0.50 1 d P . .
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 N7 2.207(5) . ?
Zr1 C45 2.239(7) . ?
Zr1 C40 2.282(7) . ?
Zr1 N3 2.386(5) . ?
Zr1 Cl2 2.423(2) . ?
Zr1 C6 2.612(7) . ?
Zr1 C5 2.634(7) . ?
N3 C4 1.312(8) . ?
N3 C8 1.469(8) . ?
C4 C5 1.471(9) . ?
C4 C20 1.537(9) . ?
C5 C6 1.393(9) . ?
C6 N7 1.379(9) . ?
C6 C24 1.559(10) . ?
N7 C28 1.468(9) . ?
C8 C13 1.393(9) . ?
C8 C9 1.418(8) . ?
C9 C10 1.399(9) . ?
C9 C17 1.513(9) . ?
C10 C11 1.386(10) . ?
C11 C12 1.376(9) . ?
C12 C13 1.405(9) . ?
C13 C14 1.528(9) . ?
C14 C15 1.525(11) . ?
C14 C16 1.536(11) . ?
C17 C19 1.533(9) . ?
C17 C18 1.550(9) . ?
C20 C23 1.532(9) . ?
C20 C22 1.549(9) . ?
C20 C21 1.556(9) . ?
C24 C26 1.531(11) . ?
C24 C25 1.535(10) . ?
C24 C27 1.540(11) . ?
C28 C29 1.419(10) . ?
C28 C33 1.431(10) . ?
C29 C30 1.406(10) . ?
C29 C37 1.525(10) . ?
C30 C31 1.376(11) . ?
C31 C32 1.362(12) . ?
C32 C33 1.392(12) . ?
C33 C34 1.503(11) . ?
C34 C36 1.514(14) . ?
C34 C35 1.549(15) . ?
C37 C39 1.537(10) . ?
C37 C38 1.551(10) . ?
C40 C41 1.565(10) . ?
C41 C42 1.523(11) . ?
C41 C43 1.523(13) . ?
C41 C44 1.535(12) . ?
C45 C46 1.539(10) . ?
C46 C47 1.530(11) . ?
C46 C49 1.535(11) . ?
C46 C48 1.558(10) . ?
Zr50 N52 2.220(5) . ?
Zr50 C94 2.243(5) . ?
Zr50 C89 2.267(6) . ?
Zr50 N56 2.385(5) . ?
Zr50 Cl51 2.4314(16) . ?
Zr50 C53 2.614(6) . ?
Zr50 C54 2.648(6) . ?
N52 C53 1.376(7) . ?
N52 C57 1.443(7) . ?
C53 C54 1.391(8) . ?
C53 C69 1.571(8) . ?
C54 C55 1.474(8) . ?
C55 N56 1.303(7) . ?
C55 C73 1.552(8) . ?
N56 C77 1.479(7) . ?
C57 C58 1.425(8) . ?
C57 C62 1.428(8) . ?
C58 C59 1.389(8) . ?
C58 C66 1.522(8) . ?
C59 C60 1.373(9) . ?
C60 C61 1.354(9) . ?
C61 C62 1.419(8) . ?
C62 C63 1.541(9) . ?
C63 C65 1.537(10) . ?
C63 C64 1.547(9) . ?
C66 C68 1.527(9) . ?
C66 C67 1.528(9) . ?
C69 C71 1.527(8) . ?
C69 C72 1.554(9) . ?
C69 C70 1.555(8) . ?
C73 C74 1.542(8) . ?
C73 C75 1.552(8) . ?
C73 C76 1.555(8) . ?
C77 C78 1.404(8) . ?
C77 C82 1.424(8) . ?
C78 C79 1.395(8) . ?
C78 C86 1.535(9) . ?
C79 C80 1.384(9) . ?
C80 C81 1.348(9) . ?
C81 C82 1.413(8) . ?
C82 C83 1.521(8) . ?
C83 C84 1.528(8) . ?
C83 C85 1.545(8) . ?
C86 C88 1.542(9) . ?
C86 C87 1.547(10) . ?
C89 C90 1.563(8) . ?
C90 C92 1.538(9) . ?
C90 C93 1.545(8) . ?
C90 C91 1.549(8) . ?
C94 C95 1.534(8) . ?
C95 C97 1.523(9) . ?
C95 C96 1.536(9) . ?
C95 C98 1.556(9) . ?
C99 C99 1.64(4) 2_554 ?
C99 C100 1.66(3) . ?
C100 C101 1.28(2) . ?
C101 C102 1.447(14) . ?
C102 O103 1.513(14) . ?
O103 C104 1.328(18) . ?
C104 C105 1.53(2) . ?
