#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/57/1505795.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_1505795
loop_
_publ_author_name
'Terao, Hiroshi'
'Ishii, Sei-ichi'
'Saito, Junji'
'Matsuura, Sadahiko'
'Mitani, Makoto'
'Nagai, Naoshi'
'Tanaka, Hidetsugu'
'Fujita, Terunori'
_publ_section_title
;
 Phenoxycycloalkylimine Ligated Zirconium Complexes for Ethylene
 Polymerization:  Formation of Vinyl-Terminated Low Molecular
 Weight Polyethylenes with High Efficiency
;
_journal_issue                   25
_journal_name_full               Macromolecules
_journal_page_first              8584
_journal_paper_doi               10.1021/ma062214s
_journal_volume                  39
_journal_year                    2006
_chemical_formula_moiety         'C124 H158 Cl4 N4 O5 Zr2 '
_chemical_formula_sum            'C124 H158 Cl4 N4 O5 Zr2'
_chemical_formula_weight         2108.89
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.28(2)
_cell_angle_beta                 92.61(2)
_cell_angle_gamma                72.34(2)
_cell_formula_units_Z            2
_cell_length_a                   17.131(4)
_cell_length_b                   22.418(5)
_cell_length_c                   15.140(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      15.0
_cell_volume                     5529(2)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            30328
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        -0.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2236.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.90
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         13882
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0051Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                13882
_reflns_number_total             25350
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ma062214ssi20060924_101821.cif
_cod_data_source_block           Complex8
_cod_original_cell_volume        5528(2)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_original_formula_sum        'C124 H158 Cl4 N4 O5 Zr2 '
_cod_database_code               1505795
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Zr(1) Zr -0.11429(3) 0.27279(2) 0.23056(3) 0.0316(1) Uani 1.00 1 d .
Zr(2) Zr 0.38228(3) 0.28921(2) 0.20665(3) 0.0359(1) Uani 1.00 1 d .
Cl(1) Cl -0.2057(1) 0.20776(8) 0.2207(1) 0.0578(4) Uani 1.00 1 d .
Cl(2) Cl -0.21761(9) 0.37389(7) 0.2364(1) 0.0570(4) Uani 1.00 1 d .
Cl(3) Cl 0.30910(9) 0.37827(7) 0.2992(1) 0.0568(4) Uani 1.00 1 d .
Cl(4) Cl 0.27055(9) 0.24476(8) 0.1756(1) 0.0568(4) Uani 1.00 1 d .
O(1) O -0.0956(2) 0.2706(1) 0.3604(2) 0.0381(9) Uani 1.00 1 d .
O(2) O -0.0963(2) 0.2652(1) 0.1017(2) 0.0328(8) Uani 1.00 1 d .
O(3) O 0.3652(2) 0.3359(1) 0.0963(2) 0.0402(9) Uani 1.00 1 d .
O(4) O 0.4336(2) 0.2329(2) 0.3040(2) 0.0399(9) Uani 1.00 1 d .
O(5) O 0.4889(4) 0.1117(3) -0.1732(4) 0.096(2) Uani 1.00 1 d .
N(1) N -0.0004(2) 0.1817(2) 0.2477(3) 0.035(1) Uani 1.00 1 d .
N(2) N -0.0159(2) 0.3247(2) 0.2193(2) 0.033(1) Uani 1.00 1 d .
N(3) N 0.4639(2) 0.2158(2) 0.1035(3) 0.040(1) Uani 1.00 1 d .
N(4) N 0.5026(3) 0.3152(2) 0.2413(3) 0.041(1) Uani 1.00 1 d .
C(1) C -0.0525(3) 0.2751(2) 0.0363(3) 0.028(1) Uani 1.00 1 d .
C(2) C -0.0349(3) 0.2199(2) 0.5834(3) 0.038(1) Uani 1.00 1 d .
C(3) C 0.0091(3) 0.3043(2) 0.0594(3) 0.031(1) Uani 1.00 1 d .
C(4) C 0.3368(3) 0.3857(2) -0.0423(3) 0.034(1) Uani 1.00 1 d .
C(5) C -0.1343(3) 0.2279(2) -0.0796(3) 0.033(1) Uani 1.00 1 d .
C(6) C 0.6504(3) 0.1547(2) 0.4435(3) 0.038(1) Uani 1.00 1 d .
C(7) C -0.0571(3) 0.2381(2) 0.4294(3) 0.033(1) Uani 1.00 1 d .
C(8) C 0.0559(3) 0.3158(2) -0.0072(3) 0.036(1) Uani 1.00 1 d .
C(9) C 0.0315(3) 0.1667(2) 0.5672(3) 0.036(1) Uani 1.00 1 d .
C(10) C 0.0510(3) 0.1481(2) 0.4817(3) 0.037(1) Uani 1.00 1 d .
C(11) C 0.5014(3) 0.2089(2) 0.3529(3) 0.033(1) Uani 1.00 1 d .
C(12) C -0.0678(3) 0.2587(2) -0.0523(3) 0.030(1) Uani 1.00 1 d .
C(13) C 0.0214(3) 0.3276(2) 0.1485(3) 0.036(1) Uani 1.00 1 d .
C(14) C 0.0883(3) 0.3146(2) -0.1680(3) 0.040(1) Uani 1.00 1 d .
C(15) C 0.5056(3) 0.1615(2) 0.4131(3) 0.033(1) Uani 1.00 1 d .
C(16) C 0.0414(3) 0.3013(2) -0.0951(3) 0.035(1) Uani 1.00 1 d .
C(17) C 0.1995(3) 0.4171(2) 0.0277(3) 0.037(1) Uani 1.00 1 d .
C(18) C 0.3590(3) 0.3808(2) -0.1302(3) 0.038(1) Uani 1.00 1 d .
C(19) C 0.0770(3) 0.1299(3) 0.6425(3) 0.040(1) Uani 1.00 1 d .
C(20) C 0.5810(3) 0.1352(2) 0.4547(3) 0.037(1) Uani 1.00 1 d .
C(21) C 0.1295(3) 0.4707(2) 0.0674(4) 0.046(1) Uani 1.00 1 d .
C(22) C -0.0809(3) 0.2571(2) 0.5168(3) 0.035(1) Uani 1.00 1 d .
C(23) C 0.4304(3) 0.1415(2) 0.4319(3) 0.038(1) Uani 1.00 1 d .
C(24) C 0.4163(3) 0.3301(3) -0.1703(3) 0.043(1) Uani 1.00 1 d .
C(25) C 0.4725(3) 0.2250(2) 0.0209(4) 0.042(1) Uani 1.00 1 d .
C(26) C 0.2681(3) 0.4408(2) -0.0048(3) 0.037(1) Uani 1.00 1 d .
C(27) C 0.3993(3) 0.1126(3) 0.3476(4) 0.049(2) Uani 1.00 1 d .
C(28) C -0.0201(3) 0.2732(2) -0.1146(3) 0.034(1) Uani 1.00 1 d .
C(29) C 0.0316(3) 0.1602(2) 0.3227(3) 0.037(1) Uani 1.00 1 d .
C(30) C 0.0075(3) 0.1834(2) 0.4110(3) 0.034(1) Uani 1.00 1 d .
C(31) C 0.7307(3) 0.1220(2) 0.4874(3) 0.039(1) Uani 1.00 1 d .
C(32) C -0.1567(3) 0.3143(2) 0.5374(3) 0.039(1) Uani 1.00 1 d .
C(33) C 0.5630(3) 0.2844(2) 0.2909(4) 0.042(1) Uani 1.00 1 d .
C(34) C 0.2281(3) 0.4881(2) -0.0760(4) 0.042(1) Uani 1.00 1 d .
C(35) C 0.5682(3) 0.2308(2) 0.3438(3) 0.036(1) Uani 1.00 1 d .
C(36) C 0.0399(3) 0.1456(2) 0.1673(3) 0.044(1) Uani 1.00 1 d .
C(37) C 0.4341(3) 0.2808(2) -0.0287(3) 0.038(1) Uani 1.00 1 d .
C(38) C 0.3713(4) 0.0740(3) 0.5214(5) 0.061(2) Uani 1.00 1 d .
C(39) C 0.3788(3) 0.3341(2) 0.0098(3) 0.036(1) Uani 1.00 1 d .
C(40) C 0.0921(3) 0.5174(3) -0.0029(4) 0.053(2) Uani 1.00 1 d .
C(41) C 0.6424(3) 0.2032(2) 0.3897(3) 0.037(1) Uani 1.00 1 d .
C(42) C 0.2995(3) 0.4754(2) 0.0727(4) 0.046(1) Uani 1.00 1 d .
C(43) C -0.1996(4) 0.1807(3) -0.2081(4) 0.059(2) Uani 1.00 1 d .
C(44) C -0.2200(3) 0.2732(3) -0.0592(4) 0.054(2) Uani 1.00 1 d .
C(45) C 0.4527(3) 0.2788(3) -0.1181(4) 0.046(1) Uani 1.00 1 d .
C(46) C 0.1586(3) 0.5421(2) -0.0368(4) 0.053(2) Uani 1.00 1 d .
C(47) C 0.4483(3) 0.0929(3) 0.5036(4) 0.050(2) Uani 1.00 1 d .
C(48) C -0.1884(5) 0.1366(3) -0.0605(4) 0.060(2) Uani 1.00 1 d .
C(49) C 0.1637(4) 0.5029(3) 0.1441(4) 0.058(2) Uani 1.00 1 d .
C(50) C -0.1326(4) 0.2106(3) -0.1803(4) 0.049(2) Uani 1.00 1 d .
C(51) C -0.2343(3) 0.3048(3) 0.4903(3) 0.044(1) Uani 1.00 1 d .
C(52) C -0.1730(3) 0.3223(3) 0.6371(3) 0.048(2) Uani 1.00 1 d .
C(53) C -0.1211(4) 0.1663(2) -0.0325(3) 0.045(1) Uani 1.00 1 d .
C(54) C 0.5117(3) 0.1522(2) 0.1339(4) 0.047(1) Uani 1.00 1 d .
C(55) C 0.0944(4) 0.1602(3) 0.7205(4) 0.056(2) Uani 1.00 1 d .
C(56) C 0.4331(4) 0.3283(3) -0.2668(4) 0.051(2) Uani 1.00 1 d .
C(57) C 0.8093(4) 0.0626(3) 0.6079(4) 0.057(2) Uani 1.00 1 d .
C(58) C 0.1731(4) 0.2984(3) -0.1638(4) 0.050(2) Uani 1.00 1 d .
C(59) C 0.7340(4) 0.0939(3) 0.5692(4) 0.049(2) Uani 1.00 1 d .
C(60) C 0.1035(4) 0.0647(3) 0.6377(4) 0.053(2) Uani 1.00 1 d .
C(61) C 0.8039(3) 0.1183(3) 0.4507(4) 0.049(2) Uani 1.00 1 d .
C(62) C 0.2561(3) 0.1524(4) 0.3957(5) 0.071(2) Uani 1.00 1 d .
C(63) C 0.0470(4) 0.3408(3) -0.2442(4) 0.052(2) Uani 1.00 1 d .
C(64) C 0.2825(3) 0.1804(3) 0.4818(4) 0.060(2) Uani 1.00 1 d .
C(65) C -0.1449(4) 0.3753(2) 0.5062(4) 0.047(1) Uani 1.00 1 d .
C(66) C 0.2285(4) 0.5288(3) 0.1110(4) 0.057(2) Uani 1.00 1 d .
C(67) C -0.2481(4) 0.3784(3) 0.6571(4) 0.060(2) Uani 1.00 1 d .
C(68) C -0.2947(4) 0.4207(3) 0.4789(4) 0.066(2) Uani 1.00 1 d .
C(69) C 0.4917(4) 0.0972(3) 0.0822(5) 0.056(2) Uani 1.00 1 d .
C(70) C 0.0087(4) 0.3568(3) 0.3017(3) 0.051(2) Uani 1.00 1 d .
C(71) C -0.3237(4) 0.3686(3) 0.6092(4) 0.062(2) Uani 1.00 1 d .
C(72) C -0.2722(5) 0.1837(4) -0.0394(5) 0.074(2) Uani 1.00 1 d .
C(73) C 0.0899(5) 0.3499(4) -0.3150(4) 0.069(2) Uani 1.00 1 d .
C(74) C 0.1327(4) 0.1252(4) 0.7918(4) 0.071(2) Uani 1.00 1 d .
C(75) C -0.1849(4) 0.1205(3) -0.1597(4) 0.059(2) Uani 1.00 1 d .
C(76) C -0.3096(4) 0.3619(3) 0.5107(4) 0.057(2) Uani 1.00 1 d .
C(77) C 0.8804(4) 0.0591(3) 0.5702(5) 0.059(2) Uani 1.00 1 d .
C(78) C 0.3229(4) 0.0945(3) 0.3662(5) 0.060(2) Uani 1.00 1 d .
C(79) C 0.3428(4) 0.0457(3) 0.4370(5) 0.073(2) Uani 1.00 1 d .
C(80) C 0.1434(4) 0.0310(3) 0.7089(5) 0.070(2) Uani 1.00 1 d .
C(81) C 0.1732(5) 0.3331(4) -0.3108(4) 0.076(2) Uani 1.00 1 d .
C(82) C -0.2208(4) 0.4310(3) 0.5269(4) 0.061(2) Uani 1.00 1 d .
C(83) C 0.8787(4) 0.0876(3) 0.4917(5) 0.064(2) Uani 1.00 1 d .
C(84) C 0.6532(4) 0.0841(3) 0.1759(6) 0.074(2) Uani 1.00 1 d .
C(85) C 0.5708(5) 0.3502(5) 0.1209(7) 0.111(4) Uani 1.00 1 d .
C(86) C 0.1217(4) 0.1557(3) 0.1550(4) 0.062(2) Uani 1.00 1 d .
C(87) C 0.4025(4) 0.1034(3) 0.0802(5) 0.070(2) Uani 1.00 1 d .
C(88) C 0.5099(4) 0.3718(3) 0.1999(5) 0.060(2) Uani 1.00 1 d .
C(89) C 0.6351(4) 0.0291(3) 0.1283(7) 0.085(3) Uani 1.00 1 d .
C(90) C -0.2819(5) 0.2261(4) -0.1879(5) 0.077(2) Uani 1.00 1 d .
C(91) C 0.3598(3) 0.1991(3) 0.4656(4) 0.048(2) Uani 1.00 1 d .
C(92) C 0.6034(4) 0.1452(3) 0.1361(5) 0.055(2) Uani 1.00 1 d .
C(93) C 0.1923(4) 0.5754(3) 0.0399(5) 0.067(2) Uani 1.00 1 d .
C(94) C 0.1078(5) 0.4087(4) 0.4220(6) 0.084(3) Uani 1.00 1 d .
C(95) C 0.5019(5) 0.2874(4) -0.3038(5) 0.074(2) Uani 1.00 1 d .
C(96) C -0.2858(4) 0.2412(4) -0.0877(5) 0.072(2) Uani 1.00 1 d .
C(97) C 0.2144(4) 0.3080(4) -0.2366(5) 0.069(2) Uani 1.00 1 d .
C(98) C 0.0982(5) 0.3144(4) 0.3375(5) 0.083(3) Uani 1.00 1 d .
C(99) C 0.3031(4) 0.1321(4) 0.5538(5) 0.071(2) Uani 1.00 1 d .
C(100) C 0.0476(5) 0.0761(3) 0.1620(4) 0.069(2) Uani 1.00 1 d .
C(101) C -0.2342(5) 0.4370(3) 0.6277(4) 0.069(2) Uani 1.00 1 d .
C(102) C 0.1569(4) 0.0626(4) 0.7872(5) 0.077(2) Uani 1.00 1 d .
C(103) C 0.1640(6) 0.0570(4) 0.0605(5) 0.096(3) Uani 1.00 1 d .
C(104) C 0.5440(4) 0.0372(3) 0.1236(5) 0.067(2) Uani 1.00 1 d .
C(105) C 0.1578(5) 0.1270(4) 0.0676(5) 0.087(3) Uani 1.00 1 d .
C(106) C 0.5148(5) 0.2852(4) -0.3932(5) 0.083(3) Uani 1.00 1 d .
C(107) C 0.3922(7) 0.3653(5) -0.4139(5) 0.108(3) Uani 1.00 1 d .
C(108) C 0.0857(6) 0.0462(4) 0.0750(5) 0.090(3) Uani 1.00 1 d .
C(109) C 0.4635(6) 0.3239(4) -0.4465(5) 0.086(3) Uani 1.00 1 d .
C(110) C 0.4154(7) 0.1296(5) -0.2231(7) 0.103(4) Uani 1.00 1 d .
C(111) C 0.3491(7) 0.1513(5) -0.1612(7) 0.108(4) Uani 1.00 1 d .
C(112) C 0.4910(7) 0.4349(4) 0.3362(9) 0.122(4) Uani 1.00 1 d .
C(113) C 0.1160(6) 0.3407(5) 0.4269(6) 0.119(4) Uani 1.00 1 d .
C(114) C -0.0289(7) 0.0601(4) 0.1779(7) 0.110(4) Uani 1.00 1 d .
C(115) C 0.5574(8) 0.0853(6) -0.2315(8) 0.125(4) Uani 1.00 1 d .
C(116) C 0.6276(6) 0.0523(5) -0.1809(9) 0.118(4) Uani 1.00 1 d .
C(117) C 0.3782(5) 0.3672(4) -0.3254(5) 0.087(3) Uani 1.00 1 d .
C(118) C 0.5792(6) 0.4583(5) 0.1273(8) 0.113(4) Uani 1.00 1 d .
C(119) C 0.5325(8) 0.4194(4) 0.2587(8) 0.113(4) Uani 1.00 1 d .
C(120) C -0.0615(9) 0.4606(5) 0.2605(7) 0.153(5) Uani 1.00 1 d .
C(121) C 0.5631(7) 0.4099(6) 0.0681(9) 0.142(5) Uani 1.00 1 d .
C(122) C 0.0345(6) 0.4486(5) 0.3868(5) 0.101(3) Uani 1.00 1 d .
C(123) C 0.0076(7) 0.4226(4) 0.2973(5) 0.101(3) Uani 1.00 1 d .
C(124) C 0.5297(8) 0.4773(4) 0.2063(9) 0.130(5) Uani 1.00 1 d .
H(1) H 0.0938 0.0430 0.5846 0.062 Uiso 1.00 1 c R
H(2) H 0.1624 -0.0135 0.7040 0.079 Uiso 1.00 1 c R
H(3) H 0.1815 0.0395 0.8372 0.084 Uiso 1.00 1 c R
H(4) H 0.1439 0.1464 0.8448 0.078 Uiso 1.00 1 c R
H(5) H 0.0788 0.2047 0.7251 0.060 Uiso 1.00 1 c R
H(6) H 0.8106 0.0433 0.6624 0.067 Uiso 1.00 1 c R
H(7) H 0.6846 0.0965 0.5975 0.058 Uiso 1.00 1 c R
H(8) H 0.8034 0.1370 0.3958 0.060 Uiso 1.00 1 c R
H(9) H 0.9313 0.0371 0.5974 0.069 Uiso 1.00 1 c R
H(10) H 0.9285 0.0864 0.4655 0.078 Uiso 1.00 1 c R
H(11) H 0.5408 0.2594 -0.2669 0.087 Uiso 1.00 1 c R
H(12) H 0.5621 0.2554 -0.4168 0.099 Uiso 1.00 1 c R
H(13) H 0.3538 0.3921 -0.4526 0.122 Uiso 1.00 1 c R
H(14) H 0.4757 0.3237 -0.5072 0.110 Uiso 1.00 1 c R
H(15) H 0.3291 0.3956 -0.3033 0.097 Uiso 1.00 1 c R
H(16) H 0.2024 0.2815 -0.1115 0.061 Uiso 1.00 1 c R
H(17) H -0.0111 0.3529 -0.2477 0.065 Uiso 1.00 1 c R
H(18) H 0.0611 0.3683 -0.3666 0.088 Uiso 1.00 1 c R
H(19) H 0.2025 0.3381 -0.3602 0.098 Uiso 1.00 1 c R
H(20) H 0.2725 0.2964 -0.2335 0.087 Uiso 1.00 1 c R
H(21) H -0.0495 0.2319 0.6430 0.045 Uiso 1.00 1 c R
H(22) H 0.0945 0.1110 0.4692 0.044 Uiso 1.00 1 c R
H(23) H 0.0777 0.1237 0.3189 0.043 Uiso 1.00 1 c R
H(24) H 0.0983 0.3340 0.0084 0.044 Uiso 1.00 1 c R
H(25) H 0.0627 0.3480 0.1557 0.044 Uiso 1.00 1 c R
H(26) H -0.0303 0.2634 -0.1750 0.042 Uiso 1.00 1 c R
H(27) H 0.5860 0.1022 0.4933 0.046 Uiso 1.00 1 c R
H(28) H 0.6101 0.2984 0.2934 0.051 Uiso 1.00 1 c R
H(29) H 0.6879 0.2183 0.3830 0.045 Uiso 1.00 1 c R
H(30) H 0.3330 0.4153 -0.1659 0.046 Uiso 1.00 1 c R
H(31) H 0.5086 0.1910 -0.0114 0.049 Uiso 1.00 1 c R
H(32) H 0.4909 0.2425 -0.1435 0.055 Uiso 1.00 1 c R
H(33) H -0.2233 0.2831 0.0026 0.065 Uiso 1.00 1 c R
H(34) H -0.2289 0.3105 -0.0901 0.065 Uiso 1.00 1 c R
H(35) H -0.1413 0.2477 -0.2117 0.062 Uiso 1.00 1 c R
H(36) H -0.0806 0.1821 -0.1941 0.062 Uiso 1.00 1 c R
H(37) H -0.3144 0.1654 -0.0555 0.101 Uiso 1.00 1 c R
H(38) H -0.2736 0.1943 0.0223 0.101 Uiso 1.00 1 c R
H(39) H -0.2260 0.1014 -0.1776 0.075 Uiso 1.00 1 c R
H(40) H -0.1325 0.0926 -0.1734 0.075 Uiso 1.00 1 c R
H(41) H -0.2898 0.2632 -0.2189 0.094 Uiso 1.00 1 c R
H(42) H -0.3234 0.2075 -0.2060 0.095 Uiso 1.00 1 c R
H(43) H -0.1807 0.0995 -0.0297 0.080 Uiso 1.00 1 c R
H(44) H -0.1968 0.1709 -0.2700 0.077 Uiso 1.00 1 c R
H(45) H -0.3383 0.2693 -0.0748 0.087 Uiso 1.00 1 c R
H(46) H -0.0691 0.1379 -0.0469 0.056 Uiso 1.00 1 c R
H(47) H -0.1229 0.1751 0.0297 0.056 Uiso 1.00 1 c R
H(48) H -0.2266 0.3003 0.4283 0.051 Uiso 1.00 1 c R
H(49) H -0.2433 0.2682 0.5104 0.051 Uiso 1.00 1 c R
H(50) H -0.0983 0.3821 0.5363 0.056 Uiso 1.00 1 c R
H(51) H -0.1367 0.3715 0.4442 0.056 Uiso 1.00 1 c R
H(52) H -0.2860 0.4163 0.4171 0.070 Uiso 1.00 1 c R
H(53) H -0.3413 0.4557 0.4910 0.070 Uiso 1.00 1 c R
H(54) H -0.3332 0.3320 0.6286 0.069 Uiso 1.00 1 c R
H(55) H -0.3699 0.4039 0.6215 0.069 Uiso 1.00 1 c R
H(56) H -0.2806 0.4718 0.6408 0.078 Uiso 1.00 1 c R
H(57) H -0.1871 0.4429 0.6579 0.078 Uiso 1.00 1 c R
H(58) H -0.1821 0.2854 0.6563 0.056 Uiso 1.00 1 c R
H(59) H -0.1264 0.3287 0.6680 0.056 Uiso 1.00 1 c R
H(60) H -0.2563 0.3822 0.7191 0.066 Uiso 1.00 1 c R
H(61) H -0.3565 0.3557 0.4804 0.064 Uiso 1.00 1 c R
H(62) H -0.2125 0.4683 0.5081 0.069 Uiso 1.00 1 c R
H(63) H 0.3841 0.0439 0.5657 0.076 Uiso 1.00 1 c R
H(64) H 0.2398 0.2163 0.5008 0.071 Uiso 1.00 1 c R
H(65) H 0.3049 0.0769 0.3135 0.078 Uiso 1.00 1 c R
H(66) H 0.3870 0.1421 0.3025 0.062 Uiso 1.00 1 c R
H(67) H 0.4410 0.0760 0.3285 0.062 Uiso 1.00 1 c R
H(68) H 0.4904 0.0565 0.4847 0.061 Uiso 1.00 1 c R
H(69) H 0.4658 0.1104 0.5566 0.061 Uiso 1.00 1 c R
H(70) H 0.2079 0.1414 0.4052 0.088 Uiso 1.00 1 c R
H(71) H 0.2451 0.1823 0.3512 0.088 Uiso 1.00 1 c R
H(72) H 0.3846 0.0092 0.4175 0.094 Uiso 1.00 1 c R
H(73) H 0.2949 0.0347 0.4485 0.094 Uiso 1.00 1 c R
H(74) H 0.3776 0.2155 0.5194 0.058 Uiso 1.00 1 c R
H(75) H 0.3471 0.2302 0.4227 0.058 Uiso 1.00 1 c R
H(76) H 0.2557 0.1203 0.5645 0.087 Uiso 1.00 1 c R
H(77) H 0.3207 0.1495 0.6069 0.087 Uiso 1.00 1 c R
H(78) H 0.0887 0.4545 0.0879 0.053 Uiso 1.00 1 c R
H(79) H 0.1354 0.5710 -0.0814 0.060 Uiso 1.00 1 c R
H(80) H 0.2489 0.5495 0.1591 0.064 Uiso 1.00 1 c R
H(81) H 0.2217 0.3878 0.0720 0.044 Uiso 1.00 1 c R
H(82) H 0.1784 0.3972 -0.0206 0.044 Uiso 1.00 1 c R
H(83) H 0.2682 0.5044 -0.0979 0.051 Uiso 1.00 1 c R
H(84) H 0.2066 0.4674 -0.1232 0.051 Uiso 1.00 1 c R
H(85) H 0.0710 0.4971 -0.0507 0.060 Uiso 1.00 1 c R
H(86) H 0.0491 0.5510 0.0215 0.060 Uiso 1.00 1 c R
H(87) H 0.3231 0.4468 0.1175 0.054 Uiso 1.00 1 c R
H(88) H 0.3397 0.4923 0.0523 0.054 Uiso 1.00 1 c R
H(89) H 0.1207 0.5362 0.1691 0.063 Uiso 1.00 1 c R
H(90) H 0.1874 0.4735 0.1879 0.063 Uiso 1.00 1 c R
H(91) H 0.2335 0.5910 0.0192 0.078 Uiso 1.00 1 c R
H(92) H 0.1493 0.6092 0.0638 0.078 Uiso 1.00 1 c R
H(93) H -0.0602 0.4597 0.1978 0.176 Uiso 1.00 1 c R
H(94) H -0.0703 0.5024 0.2834 0.176 Uiso 1.00 1 c R
H(95) H -0.1048 0.4458 0.2774 0.176 Uiso 1.00 1 c R
H(96) H -0.0347 0.0567 0.2393 0.137 Uiso 1.00 1 c R
H(97) H -0.0273 0.0215 0.1473 0.137 Uiso 1.00 1 c R
H(98) H -0.0741 0.0926 0.1559 0.137 Uiso 1.00 1 c R
H(99) H 0.4439 0.4698 0.3271 0.148 Uiso 1.00 1 c R
H(100) H 0.5250 0.4454 0.3820 0.147 Uiso 1.00 1 c R
H(101) H 0.4746 0.4003 0.3528 0.147 Uiso 1.00 1 c R
H(102) H 0.3910 0.0827 0.1287 0.085 Uiso 1.00 1 c R
H(103) H 0.3886 0.0847 0.0263 0.085 Uiso 1.00 1 c R
H(104) H 0.3713 0.1464 0.0841 0.085 Uiso 1.00 1 c R
H(105) H 0.0859 0.0579 0.2075 0.081 Uiso 1.00 1 c R
H(106) H 0.4975 0.1503 0.1934 0.054 Uiso 1.00 1 c R
H(107) H 0.0064 0.1626 0.1175 0.049 Uiso 1.00 1 c R
H(108) H 0.4578 0.3922 0.1739 0.074 Uiso 1.00 1 c R
H(109) H 0.6383 0.0855 0.2359 0.085 Uiso 1.00 1 c R
H(110) H 0.7100 0.0797 0.1737 0.085 Uiso 1.00 1 c R
H(111) H 0.6538 0.0263 0.0696 0.096 Uiso 1.00 1 c R
H(112) H 0.6633 -0.0081 0.1573 0.096 Uiso 1.00 1 c R
H(113) H 0.6203 0.1447 0.0771 0.064 Uiso 1.00 1 c R
H(114) H 0.6127 0.1799 0.1690 0.064 Uiso 1.00 1 c R
H(115) H 0.5261 0.0380 0.1823 0.079 Uiso 1.00 1 c R
H(116) H 0.5352 0.0024 0.0905 0.079 Uiso 1.00 1 c R
H(117) H 0.5090 0.0963 0.0232 0.065 Uiso 1.00 1 c R
H(118) H 0.1166 0.4243 0.4801 0.101 Uiso 1.00 1 c R
H(119) H 0.1503 0.4108 0.3853 0.101 Uiso 1.00 1 c R
H(120) H 0.1694 0.3184 0.4479 0.130 Uiso 1.00 1 c R
H(121) H 0.0767 0.3366 0.4665 0.130 Uiso 1.00 1 c R
H(122) H -0.0077 0.4529 0.4274 0.117 Uiso 1.00 1 c R
H(123) H 0.0411 0.4885 0.3788 0.117 Uiso 1.00 1 c R
H(124) H -0.0292 0.3572 0.3458 0.066 Uiso 1.00 1 c R
H(125) H 0.0487 0.4218 0.2568 0.115 Uiso 1.00 1 c R
H(126) H 0.6252 0.3335 0.1438 0.136 Uiso 1.00 1 c R
H(127) H 0.5566 0.3192 0.0838 0.137 Uiso 1.00 1 c R
H(128) H 0.6350 0.4440 0.1470 0.144 Uiso 1.00 1 c R
H(129) H 0.5706 0.4945 0.0940 0.144 Uiso 1.00 1 c R
H(130) H 0.6019 0.4004 0.0225 0.179 Uiso 1.00 1 c R
H(131) H 0.5093 0.4243 0.0427 0.179 Uiso 1.00 1 c R
H(132) H 0.5502 0.5055 0.2425 0.159 Uiso 1.00 1 c R
H(133) H 0.4743 0.4975 0.1892 0.159 Uiso 1.00 1 c R
H(134) H 0.5885 0.4012 0.2755 0.143 Uiso 1.00 1 c R
H(135) H 0.0985 0.2721 0.3406 0.100 Uiso 1.00 1 c R
H(136) H 0.1389 0.3164 0.2981 0.100 Uiso 1.00 1 c R
H(137) H 0.1147 0.1995 0.1575 0.072 Uiso 1.00 1 c R
H(138) H 0.1579 0.1368 0.2019 0.071 Uiso 1.00 1 c R
H(139) H 0.1233 0.1478 0.0208 0.100 Uiso 1.00 1 c R
H(140) H 0.2108 0.1315 0.0634 0.100 Uiso 1.00 1 c R
H(141) H 0.0937 0.0024 0.0736 0.095 Uiso 1.00 1 c R
H(142) H 0.0483 0.0644 0.0287 0.095 Uiso 1.00 1 c R
H(143) H 0.1825 0.0405 0.0034 0.098 Uiso 1.00 1 c R
H(144) H 0.2024 0.0360 0.1043 0.098 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zr Zr -2.967 0.560
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(2) Zr(1) Cl(1) 98.00(6)
O(1) Zr(1) Cl(1) 96.4(1)
O(2) Zr(1) Cl(1) 93.6(1)
N(1) Zr(1) Cl(1) 89.8(1)
N(2) Zr(1) Cl(1) 170.2(1)
O(1) Zr(1) Cl(2) 94.28(9)
O(2) Zr(1) Cl(2) 98.46(9)
N(1) Zr(1) Cl(2) 168.9(1)
N(2) Zr(1) Cl(2) 88.30(9)
O(2) Zr(1) O(1) 162.6(1)
N(1) Zr(1) O(1) 76.9(1)
N(2) Zr(1) O(1) 90.6(1)
Zr(1) O(1) C(7) 147.4(3)
N(1) Zr(1) O(2) 88.9(1)
N(2) Zr(1) O(2) 78.1(1)
Zr(1) O(2) C(1) 146.4(3)
N(2) Zr(1) N(1) 85.1(1)
Zr(1) N(1) C(29) 125.0(3)
Zr(1) N(1) C(36) 119.4(3)
Zr(1) N(2) C(13) 125.7(3)
Zr(1) N(2) C(70) 118.4(3)
Cl(4) Zr(2) Cl(3) 97.84(6)
O(3) Zr(2) Cl(3) 95.1(1)
O(4) Zr(2) Cl(3) 97.0(1)
N(3) Zr(2) Cl(3) 169.1(1)
N(4) Zr(2) Cl(3) 88.7(1)
O(3) Zr(2) Cl(4) 95.2(1)
O(4) Zr(2) Cl(4) 95.4(1)
N(3) Zr(2) Cl(4) 90.1(1)
N(4) Zr(2) Cl(4) 170.6(1)
O(4) Zr(2) O(3) 162.7(1)
N(3) Zr(2) O(3) 76.6(1)
N(4) Zr(2) O(3) 91.0(2)
Zr(2) O(3) C(39) 147.2(3)
N(3) Zr(2) O(4) 89.7(1)
N(4) Zr(2) O(4) 77.0(2)
Zr(2) O(4) C(11) 145.9(4)
N(4) Zr(2) N(3) 84.4(1)
Zr(2) N(3) C(25) 126.2(3)
Zr(2) N(3) C(54) 118.6(3)
Zr(2) N(4) C(33) 126.1(4)
Zr(2) N(4) C(88) 116.0(3)
O(1) C(7) C(22) 121.6(4)
O(1) C(7) C(30) 117.3(4)
O(2) C(1) C(3) 117.5(4)
O(2) C(1) C(12) 121.4(4)
O(3) C(39) C(4) 120.3(4)
O(3) C(39) C(37) 119.1(4)
O(4) C(11) C(15) 120.7(5)
O(4) C(11) C(35) 118.8(4)
O(5) C(110) C(111) 107.3(8)
C(115) O(5) C(110) 109.9(7)
O(5) C(115) C(116) 109.5(9)
C(36) N(1) C(29) 115.6(4)
N(1) C(29) C(30) 129.4(4)
N(1) C(36) C(86) 110.9(5)
N(1) C(36) C(100) 115.8(5)
C(70) N(2) C(13) 115.8(5)
N(2) C(13) C(3) 128.9(5)
N(2) C(70) C(98) 108.9(5)
N(2) C(70) C(123) 118.2(5)
C(54) N(3) C(25) 115.1(4)
N(3) C(25) C(37) 128.6(4)
N(3) C(54) C(69) 114.6(4)
N(3) C(54) C(92) 109.8(5)
C(88) N(4) C(33) 117.9(5)
N(4) C(33) C(35) 128.4(5)
N(4) C(88) C(85) 108.8(5)
N(4) C(88) C(119) 117.4(7)
C(1) C(3) C(13) 122.9(4)
C(12) C(1) C(3) 121.0(4)
C(1) C(3) C(8) 119.3(4)
C(1) C(12) C(5) 122.4(4)
C(1) C(12) C(28) 116.1(5)
C(22) C(2) C(9) 123.8(4)
C(2) C(9) C(10) 118.5(4)
C(2) C(9) C(19) 120.0(4)
C(2) C(22) C(7) 116.3(4)
C(2) C(22) C(32) 122.1(4)
C(13) C(3) C(8) 117.6(5)
C(3) C(8) C(16) 121.0(5)
C(39) C(4) C(18) 115.8(4)
C(26) C(4) C(18) 122.5(4)
C(4) C(18) C(24) 125.5(4)
C(39) C(4) C(26) 121.6(4)
C(4) C(26) C(17) 109.8(4)
C(4) C(26) C(42) 111.4(4)
C(4) C(26) C(34) 111.7(4)
C(4) C(39) C(37) 120.6(4)
C(44) C(5) C(12) 110.4(4)
C(53) C(5) C(12) 111.5(4)
C(5) C(12) C(28) 121.5(4)
C(50) C(5) C(12) 110.8(4)
C(53) C(5) C(44) 109.7(5)
C(50) C(5) C(44) 107.8(4)
C(5) C(44) C(96) 109.4(5)
C(53) C(5) C(50) 106.4(4)
C(5) C(50) C(43) 111.0(5)
C(5) C(53) C(48) 110.5(4)
C(6) C(20) C(15) 123.8(5)
C(31) C(6) C(20) 120.6(5)
C(41) C(6) C(20) 117.9(4)
C(41) C(6) C(31) 121.5(5)
C(6) C(31) C(59) 121.0(5)
C(6) C(31) C(61) 121.7(5)
C(6) C(41) C(35) 121.0(5)
C(30) C(7) C(22) 121.1(4)
C(7) C(22) C(32) 121.5(4)
C(7) C(30) C(29) 123.3(4)
C(7) C(30) C(10) 119.4(4)
C(8) C(16) C(28) 117.6(5)
C(8) C(16) C(14) 122.5(5)
C(9) C(10) C(30) 120.9(4)
C(19) C(9) C(10) 121.4(4)
C(9) C(19) C(55) 120.6(5)
C(9) C(19) C(60) 121.7(5)
C(10) C(30) C(29) 117.3(4)
C(11) C(15) C(23) 121.6(4)
C(35) C(11) C(15) 120.4(4)
C(11) C(15) C(20) 116.5(5)
C(11) C(35) C(33) 121.9(4)
C(11) C(35) C(41) 120.1(5)
C(12) C(28) C(16) 124.9(4)
C(14) C(16) C(28) 119.9(4)
C(58) C(14) C(16) 121.5(5)
C(63) C(14) C(16) 119.7(5)
C(63) C(14) C(58) 118.7(5)
C(14) C(58) C(97) 119.1(5)
C(14) C(63) C(73) 120.6(6)
C(23) C(15) C(20) 121.9(5)
C(15) C(23) C(27) 111.1(4)
C(15) C(23) C(91) 110.2(4)
C(15) C(23) C(47) 112.3(4)
C(26) C(17) C(21) 111.8(4)
C(17) C(21) C(40) 109.3(4)
C(17) C(21) C(49) 108.9(4)
C(17) C(26) C(42) 108.9(4)
C(17) C(26) C(34) 106.2(4)
C(18) C(24) C(45) 116.9(5)
C(18) C(24) C(56) 121.3(5)
C(60) C(19) C(55) 117.7(5)
C(19) C(55) C(74) 119.8(6)
C(19) C(60) C(80) 121.2(6)
C(21) C(40) C(46) 109.1(5)
C(49) C(21) C(40) 109.6(5)
C(21) C(49) C(66) 109.6(5)
C(22) C(32) C(51) 110.3(4)
C(22) C(32) C(65) 111.1(4)
C(22) C(32) C(52) 111.1(4)
C(91) C(23) C(27) 108.4(4)
C(47) C(23) C(27) 107.7(5)
C(23) C(27) C(78) 110.8(5)
C(91) C(23) C(47) 107.0(4)
C(23) C(47) C(38) 111.0(4)
C(23) C(91) C(64) 111.0(5)
C(24) C(45) C(37) 120.7(4)
C(56) C(24) C(45) 121.6(4)
C(24) C(56) C(117) 121.7(5)
C(24) C(56) C(95) 122.6(5)
C(25) C(37) C(39) 122.0(5)
C(25) C(37) C(45) 117.7(4)
C(42) C(26) C(34) 108.7(4)
C(26) C(34) C(46) 110.4(4)
C(26) C(42) C(66) 110.2(4)
C(27) C(78) C(62) 109.0(6)
C(27) C(78) C(79) 109.9(5)
C(61) C(31) C(59) 117.3(5)
C(31) C(59) C(57) 119.9(6)
C(31) C(61) C(83) 121.6(6)
C(65) C(32) C(51) 108.6(4)
C(52) C(32) C(51) 106.9(4)
C(32) C(51) C(76) 110.2(5)
C(65) C(32) C(52) 108.8(4)
C(32) C(52) C(67) 111.0(4)
C(32) C(65) C(82) 110.0(5)
C(33) C(35) C(41) 118.0(5)
C(34) C(46) C(40) 110.4(5)
C(34) C(46) C(93) 109.7(5)
C(100) C(36) C(86) 110.9(5)
C(36) C(86) C(105) 111.5(6)
C(36) C(100) C(114) 115.8(6)
C(36) C(100) C(108) 110.0(6)
C(45) C(37) C(39) 120.4(4)
C(79) C(38) C(47) 109.8(6)
C(99) C(38) C(47) 109.4(6)
C(38) C(79) C(78) 108.6(6)
C(99) C(38) C(79) 109.9(5)
C(38) C(99) C(64) 109.0(5)
C(40) C(46) C(93) 109.1(5)
C(42) C(66) C(49) 110.1(5)
C(42) C(66) C(93) 109.2(5)
C(75) C(43) C(50) 109.2(5)
C(90) C(43) C(50) 109.5(6)
C(43) C(75) C(48) 108.5(5)
C(90) C(43) C(75) 111.2(6)
C(43) C(90) C(96) 108.8(5)
C(44) C(96) C(72) 110.0(6)
C(44) C(96) C(90) 109.1(6)
C(46) C(93) C(66) 108.8(5)
C(72) C(48) C(53) 109.0(5)
C(75) C(48) C(53) 109.6(6)
C(75) C(48) C(72) 109.3(5)
C(48) C(72) C(96) 110.7(6)
C(49) C(66) C(93) 110.5(5)
C(51) C(76) C(68) 109.2(5)
C(51) C(76) C(71) 109.8(5)
C(52) C(67) C(71) 110.0(5)
C(52) C(67) C(101) 109.6(6)
C(54) C(69) C(87) 112.6(5)
C(92) C(54) C(69) 112.2(4)
C(54) C(69) C(104) 107.1(5)
C(54) C(92) C(84) 111.3(6)
C(55) C(74) C(102) 122.0(6)
C(117) C(56) C(95) 115.7(6)
C(56) C(95) C(106) 121.6(6)
C(56) C(117) C(107) 122.3(7)
C(77) C(57) C(59) 121.7(6)
C(57) C(77) C(83) 119.3(5)
C(58) C(97) C(81) 121.4(7)
C(60) C(80) C(102) 119.8(6)
C(61) C(83) C(77) 120.0(6)
C(62) C(64) C(91) 108.8(5)
C(78) C(62) C(64) 110.0(5)
C(62) C(64) C(99) 110.5(6)
C(62) C(78) C(79) 110.9(6)
C(63) C(73) C(81) 120.3(6)
C(99) C(64) C(91) 108.4(5)
C(65) C(82) C(68) 109.5(5)
C(65) C(82) C(101) 109.4(5)
C(67) C(71) C(76) 108.7(5)
C(101) C(67) C(71) 109.8(5)
C(67) C(101) C(82) 109.5(5)
C(68) C(76) C(71) 110.2(6)
C(82) C(68) C(76) 109.7(5)
C(68) C(82) C(101) 109.5(6)
C(104) C(69) C(87) 112.8(6)
C(69) C(104) C(89) 114.7(6)
C(123) C(70) C(98) 110.0(7)
C(70) C(98) C(113) 108.6(6)
C(70) C(123) C(120) 114(1)
C(70) C(123) C(122) 111.9(7)
C(72) C(96) C(90) 110.5(6)
C(73) C(81) C(97) 119.9(7)
C(74) C(102) C(80) 119.4(6)
C(92) C(84) C(89) 111.2(6)
C(84) C(89) C(104) 111.4(5)
C(85) C(88) C(119) 110.5(8)
C(121) C(85) C(88) 106.8(7)
C(85) C(121) C(118) 109(1)
C(86) C(105) C(103) 109.9(7)
C(88) C(119) C(112) 115(1)
C(88) C(119) C(124) 110.3(9)
C(94) C(113) C(98) 110.0(8)
C(122) C(94) C(113) 118.5(9)
C(94) C(122) C(123) 112.7(8)
C(95) C(106) C(109) 121.5(7)
C(114) C(100) C(108) 111.7(7)
C(100) C(108) C(103) 113.1(7)
C(108) C(103) C(105) 112.4(7)
C(106) C(109) C(107) 119.8(7)
C(117) C(107) C(109) 119.1(8)
C(112) C(119) C(124) 112.9(8)
C(124) C(118) C(121) 117(1)
C(118) C(124) C(119) 110.5(8)
C(120) C(123) C(122) 114.2(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zr(1) Cl(1) 2.437(2)
Zr(1) Cl(2) 2.415(1)
Zr(1) O(1) 1.978(3)
Zr(1) O(2) 1.979(3)
Zr(1) N(1) 2.375(3)
Zr(1) N(2) 2.337(5)
Zr(2) Cl(3) 2.417(1)
Zr(2) Cl(4) 2.429(2)
Zr(2) O(3) 1.986(3)
Zr(2) O(4) 1.989(3)
Zr(2) N(3) 2.369(4)
Zr(2) N(4) 2.336(5)
O(1) C(7) 1.338(5)
O(2) C(1) 1.337(6)
O(3) C(39) 1.335(6)
O(4) C(11) 1.333(5)
O(5) C(110) 1.40(1)
O(5) C(115) 1.46(1)
N(1) C(29) 1.291(6)
N(1) C(36) 1.496(6)
N(2) C(13) 1.287(6)
N(2) C(70) 1.513(7)
N(3) C(25) 1.301(7)
N(3) C(54) 1.500(6)
N(4) C(33) 1.290(6)
N(4) C(88) 1.489(8)
C(1) C(3) 1.422(7)
C(1) C(12) 1.403(6)
C(2) C(9) 1.395(6)
C(2) C(22) 1.399(6)
C(3) C(8) 1.400(7)
C(3) C(13) 1.449(6)
C(4) C(18) 1.390(7)
C(4) C(26) 1.527(6)
C(4) C(39) 1.423(6)
C(5) C(12) 1.533(7)
C(5) C(44) 1.543(7)
C(5) C(50) 1.550(7)
C(5) C(53) 1.542(7)
C(6) C(20) 1.406(8)
C(6) C(31) 1.494(6)
C(6) C(41) 1.365(7)
C(7) C(22) 1.407(6)
C(7) C(30) 1.403(6)
C(8) C(16) 1.381(6)
C(9) C(10) 1.362(7)
C(9) C(19) 1.490(7)
C(10) C(30) 1.412(6)
C(11) C(15) 1.423(7)
C(11) C(35) 1.391(8)
C(12) C(28) 1.390(7)
C(14) C(16) 1.489(8)
C(14) C(58) 1.387(8)
C(14) C(63) 1.388(7)
C(15) C(20) 1.384(6)
C(15) C(23) 1.530(8)
C(16) C(28) 1.394(8)
C(17) C(21) 1.534(6)
C(17) C(26) 1.539(8)
C(18) C(24) 1.387(6)
C(19) C(55) 1.395(8)
C(19) C(60) 1.393(8)
C(21) C(40) 1.515(8)
C(21) C(49) 1.522(9)
C(22) C(32) 1.553(6)
C(23) C(27) 1.544(8)
C(23) C(47) 1.538(8)
C(23) C(91) 1.556(6)
C(24) C(45) 1.398(7)
C(24) C(56) 1.498(8)
C(25) C(37) 1.456(7)
C(26) C(34) 1.542(7)
C(26) C(42) 1.535(8)
C(27) C(78) 1.53(1)
C(29) C(30) 1.439(6)
C(31) C(59) 1.411(8)
C(31) C(61) 1.372(8)
C(32) C(51) 1.545(8)
C(32) C(52) 1.539(7)
C(32) C(65) 1.544(8)
C(33) C(35) 1.460(8)
C(34) C(46) 1.531(7)
C(35) C(41) 1.404(6)
C(36) C(86) 1.51(1)
C(36) C(100) 1.521(9)
C(37) C(39) 1.397(6)
C(37) C(45) 1.401(8)
C(38) C(47) 1.540(9)
C(38) C(79) 1.52(1)
C(38) C(99) 1.535(8)
C(40) C(46) 1.528(9)
C(42) C(66) 1.532(7)
C(43) C(50) 1.53(1)
C(43) C(75) 1.52(1)
C(43) C(90) 1.500(9)
C(44) C(96) 1.54(1)
C(46) C(93) 1.530(9)
C(48) C(53) 1.53(1)
C(48) C(72) 1.537(9)
C(48) C(75) 1.523(8)
C(49) C(66) 1.52(1)
C(51) C(76) 1.544(7)
C(52) C(67) 1.528(8)
C(54) C(69) 1.541(9)
C(54) C(92) 1.529(8)
C(55) C(74) 1.390(9)
C(56) C(95) 1.374(9)
C(56) C(117) 1.396(9)
C(57) C(59) 1.388(8)
C(57) C(77) 1.348(9)
C(58) C(97) 1.40(1)
C(60) C(80) 1.382(9)
C(61) C(83) 1.394(8)
C(62) C(64) 1.52(1)
C(62) C(78) 1.508(8)
C(63) C(73) 1.39(1)
C(64) C(91) 1.539(9)
C(64) C(99) 1.53(1)
C(65) C(82) 1.535(7)
C(66) C(93) 1.520(9)
C(67) C(71) 1.52(1)
C(67) C(101) 1.50(1)
C(68) C(76) 1.52(1)
C(68) C(82) 1.50(1)
C(69) C(87) 1.49(1)
C(69) C(104) 1.522(8)
C(70) C(98) 1.628(9)
C(70) C(123) 1.47(1)
C(71) C(76) 1.513(8)
C(72) C(96) 1.47(1)
C(73) C(81) 1.36(1)
C(74) C(102) 1.34(1)
C(77) C(83) 1.38(1)
C(78) C(79) 1.53(1)
C(80) C(102) 1.39(1)
C(81) C(97) 1.354(9)
C(82) C(101) 1.547(9)
C(84) C(89) 1.50(1)
C(84) C(92) 1.519(8)
C(85) C(88) 1.58(1)
C(85) C(121) 1.57(2)
C(86) C(105) 1.512(9)
C(88) C(119) 1.48(1)
C(89) C(104) 1.52(1)
C(90) C(96) 1.53(1)
C(94) C(113) 1.49(1)
C(94) C(122) 1.40(1)
C(95) C(106) 1.38(1)
C(98) C(113) 1.50(1)
C(100) C(108) 1.52(1)
C(100) C(114) 1.49(2)
C(103) C(105) 1.54(1)
C(103) C(108) 1.46(1)
C(106) C(109) 1.31(1)
C(107) C(109) 1.38(1)
C(107) C(117) 1.37(1)
C(110) C(111) 1.45(2)
C(112) C(119) 1.37(2)
C(115) C(116) 1.42(2)
C(118) C(121) 1.45(2)
C(118) C(124) 1.47(2)
C(119) C(124) 1.55(2)
C(120) C(123) 1.35(1)
C(122) C(123) 1.55(1)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
Zr(1) C(1) 3.179(4)
Zr(1) C(7) 3.188(4)
Zr(1) C(13) 3.261(6)
Zr(1) C(29) 3.290(4)
Zr(1) C(36) 3.372(5)
Zr(1) C(70) 3.334(7)
Zr(2) C(11) 3.181(4)
Zr(2) C(25) 3.309(5)
Zr(2) C(33) 3.266(5)
Zr(2) C(39) 3.191(5)
Zr(2) C(54) 3.357(5)
Zr(2) C(88) 3.274(7)
Cl(1) O(1) 3.304(4)
Cl(1) O(2) 3.233(4)
Cl(1) N(1) 3.395(4)
Cl(2) O(1) 3.234(3)
Cl(2) O(2) 3.340(3)
Cl(2) N(2) 3.311(4)
Cl(3) O(3) 3.263(4)
Cl(3) O(4) 3.311(3)
Cl(3) N(4) 3.322(4)
Cl(4) O(3) 3.273(4)
Cl(4) O(4) 3.281(4)
Cl(4) N(3) 3.396(4)
Cl(4) C(87) 3.558(6)
O(1) N(1) 2.726(5)
O(1) N(2) 3.077(6)
O(1) C(22) 2.397(5)
O(1) C(29) 2.807(5)
O(1) C(30) 2.341(5)
O(1) C(32) 2.927(6)
O(1) C(51) 3.042(6)
O(1) C(65) 3.077(6)
O(1) C(70) 3.186(8)
O(2) N(1) 3.061(5)
O(2) N(2) 2.733(5)
O(2) C(3) 2.359(7)
O(2) C(5) 2.925(5)
O(2) C(12) 2.390(5)
O(2) C(13) 2.829(7)
O(2) C(36) 3.149(5)
O(2) C(44) 3.131(7)
O(2) C(53) 3.032(6)
O(3) N(3) 2.715(5)
O(3) N(4) 3.091(5)
O(3) C(4) 2.393(6)
O(3) C(17) 3.043(5)
O(3) C(25) 2.819(5)
O(3) C(26) 2.906(5)
O(3) C(37) 2.355(6)
O(3) C(42) 3.022(6)
O(3) C(88) 3.156(8)
O(4) N(3) 3.086(6)
O(4) N(4) 2.705(6)
O(4) C(15) 2.395(6)
O(4) C(23) 2.913(7)
O(4) C(27) 3.043(8)
O(4) C(33) 2.810(7)
O(4) C(35) 2.345(6)
O(4) C(54) 3.164(6)
O(4) C(91) 3.039(7)
O(5) C(111) 2.30(1)
O(5) C(116) 2.35(1)
N(1) N(2) 3.187(6)
N(1) C(7) 3.033(6)
N(1) C(30) 2.468(6)
N(1) C(86) 2.473(7)
N(1) C(100) 2.555(8)
N(1) C(114) 3.04(1)
N(2) C(1) 3.036(6)
N(2) C(3) 2.469(6)
N(2) C(98) 2.556(8)
N(2) C(120) 2.94(1)
N(2) C(123) 2.56(1)
N(3) N(4) 3.161(6)
N(3) C(37) 2.485(7)
N(3) C(39) 3.011(6)
N(3) C(69) 2.560(7)
N(3) C(87) 3.008(9)
N(3) C(92) 2.478(6)
N(4) C(11) 3.004(7)
N(4) C(35) 2.478(6)
N(4) C(85) 2.49(1)
N(4) C(112) 2.93(1)
N(4) C(119) 2.54(1)
C(1) C(5) 2.574(7)
C(1) C(8) 2.435(8)
C(1) C(13) 2.522(7)
C(1) C(16) 2.808(7)
C(1) C(28) 2.370(6)
C(1) C(36) 3.528(6)
C(1) C(44) 3.165(7)
C(1) C(53) 3.122(8)
C(2) C(7) 2.383(6)
C(2) C(10) 2.369(6)
C(2) C(19) 2.499(6)
C(2) C(30) 2.752(6)
C(2) C(32) 2.584(6)
C(2) C(52) 2.862(7)
C(2) C(55) 3.018(7)
C(3) C(12) 2.459(7)
C(3) C(16) 2.421(6)
C(3) C(28) 2.748(6)
C(4) C(17) 2.508(7)
C(4) C(24) 2.469(7)
C(4) C(34) 2.540(6)
C(4) C(37) 2.449(6)
C(4) C(42) 2.531(7)
C(4) C(45) 2.830(6)
C(5) C(28) 2.550(8)
C(5) C(43) 2.538(8)
C(5) C(48) 2.52(1)
C(5) C(72) 2.92(1)
C(5) C(75) 2.976(9)
C(5) C(90) 2.960(9)
C(5) C(96) 2.519(9)
C(6) C(11) 2.804(6)
C(6) C(15) 2.462(7)
C(6) C(35) 2.410(6)
C(6) C(59) 2.529(7)
C(6) C(61) 2.504(7)
C(7) C(9) 2.800(6)
C(7) C(10) 2.430(6)
C(7) C(29) 2.501(6)
C(7) C(32) 2.583(6)
C(7) C(51) 3.106(7)
C(7) C(65) 3.166(7)
C(8) C(12) 2.830(8)
C(8) C(13) 2.437(6)
C(8) C(14) 2.517(7)
C(8) C(28) 2.373(7)
C(8) C(58) 3.107(8)
C(9) C(22) 2.464(6)
C(9) C(30) 2.412(6)
C(9) C(55) 2.507(7)
C(9) C(60) 2.518(7)
C(10) C(19) 2.488(7)
C(10) C(22) 2.823(6)
C(10) C(29) 2.434(7)
C(10) C(60) 3.029(8)
C(11) C(20) 2.387(6)
C(11) C(23) 2.578(8)
C(11) C(27) 3.160(9)
C(11) C(33) 2.492(8)
C(11) C(41) 2.421(7)
C(11) C(54) 3.474(7)
C(11) C(91) 3.096(8)
C(12) C(16) 2.468(8)
C(12) C(44) 2.526(7)
C(12) C(50) 2.538(8)
C(12) C(53) 2.542(8)
C(13) C(70) 2.375(7)
C(13) C(98) 3.085(8)
C(13) C(120) 3.29(1)
C(13) C(123) 2.975(9)
C(14) C(28) 2.496(8)
C(14) C(73) 2.409(8)
C(14) C(81) 2.78(1)
C(14) C(97) 2.400(9)
C(15) C(27) 2.534(8)
C(15) C(35) 2.442(8)
C(15) C(41) 2.816(8)
C(15) C(47) 2.548(9)
C(15) C(91) 2.532(7)
C(16) C(58) 2.510(8)
C(16) C(63) 2.488(7)
C(17) C(18) 3.587(7)
C(17) C(34) 2.463(8)
C(17) C(39) 3.085(6)
C(17) C(40) 2.488(7)
C(17) C(42) 2.501(8)
C(17) C(46) 2.891(7)
C(17) C(49) 2.486(7)
C(17) C(66) 2.906(8)
C(17) C(93) 3.508(8)
C(18) C(26) 2.559(7)
C(18) C(34) 2.856(6)
C(18) C(37) 2.741(7)
C(18) C(39) 2.383(7)
C(18) C(45) 2.373(7)
C(18) C(56) 2.515(7)
C(18) C(117) 2.976(8)
C(19) C(74) 2.409(8)
C(19) C(80) 2.417(8)
C(19) C(102) 2.794(9)
C(20) C(23) 2.549(7)
C(20) C(31) 2.520(7)
C(20) C(35) 2.748(7)
C(20) C(41) 2.374(8)
C(20) C(47) 2.857(8)
C(20) C(59) 3.005(7)
C(21) C(26) 2.544(7)
C(21) C(34) 2.924(8)
C(21) C(42) 2.943(8)
C(21) C(46) 2.479(9)
C(21) C(66) 2.481(9)
C(21) C(93) 2.920(9)
C(22) C(30) 2.446(6)
C(22) C(51) 2.542(7)
C(22) C(52) 2.550(7)
C(22) C(65) 2.553(7)
C(23) C(38) 2.537(9)
C(23) C(62) 2.949(8)
C(23) C(64) 2.551(7)
C(23) C(78) 2.527(9)
C(23) C(79) 2.98(1)
C(23) C(99) 2.982(9)
C(24) C(37) 2.432(7)
C(24) C(39) 2.820(7)
C(24) C(95) 2.520(9)
C(24) C(117) 2.528(9)
C(25) C(39) 2.494(6)
C(25) C(45) 2.444(8)
C(25) C(54) 2.366(8)
C(25) C(69) 2.982(8)
C(25) C(87) 3.47(1)
C(25) C(92) 2.973(7)
C(26) C(39) 2.576(6)
C(26) C(40) 2.983(7)
C(26) C(46) 2.524(6)
C(26) C(49) 2.953(8)
C(26) C(66) 2.515(7)
C(26) C(93) 2.952(7)
C(27) C(38) 2.920(9)
C(27) C(47) 2.488(8)
C(27) C(62) 2.471(8)
C(27) C(64) 2.934(8)
C(27) C(79) 2.50(1)
C(27) C(91) 2.515(8)
C(27) C(99) 3.538(9)
C(28) C(44) 3.563(8)
C(28) C(50) 2.825(9)
C(28) C(63) 3.012(8)
C(29) C(36) 2.361(7)
C(29) C(86) 3.011(8)
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C(29) C(114) 3.40(1)
C(31) C(41) 2.495(7)
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C(31) C(77) 2.802(7)
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C(32) C(67) 2.529(7)
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C(32) C(101) 2.952(8)
C(33) C(41) 2.455(7)
C(33) C(85) 3.07(1)
C(33) C(88) 2.383(8)
C(33) C(112) 3.27(1)
C(33) C(119) 2.98(1)
C(34) C(40) 2.511(8)
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C(34) C(49) 3.525(8)
C(34) C(66) 2.926(8)
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C(35) C(92) 3.566(8)
C(36) C(103) 2.908(9)
C(36) C(105) 2.49(1)
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C(36) C(114) 2.55(1)
C(38) C(62) 2.923(9)
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C(38) C(78) 2.48(1)
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C(39) C(42) 3.154(7)
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C(40) C(42) 3.540(8)
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C(40) C(93) 2.49(1)
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C(44) C(90) 2.51(1)
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C(48) C(50) 2.90(1)
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C(49) C(93) 2.49(1)
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C(50) C(72) 3.48(1)
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C(55) C(80) 2.76(1)
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C(62) C(79) 2.50(1)
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C(63) C(81) 2.38(1)
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C(79) C(91) 3.54(1)
C(79) C(99) 2.50(1)
C(84) C(104) 2.49(1)
C(85) C(118) 2.47(2)
C(85) C(119) 2.51(1)
C(85) C(124) 2.95(1)
C(86) C(100) 2.49(1)
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C(87) C(104) 2.508(9)
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C(88) C(118) 2.85(2)
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C(88) C(124) 2.48(1)
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C(95) C(107) 2.72(1)
C(95) C(109) 2.35(1)
C(95) C(117) 2.35(1)
C(98) C(122) 2.94(1)
C(98) C(123) 2.54(1)
C(100) C(103) 2.49(1)
C(100) C(105) 2.94(1)
C(105) C(108) 2.49(1)
C(106) C(107) 2.33(1)
C(106) C(117) 2.70(1)
C(108) C(114) 2.50(1)
C(109) C(117) 2.37(1)
C(110) C(115) 2.34(2)
C(110) C(116) 3.57(1)
C(112) C(124) 2.43(2)
C(113) C(122) 2.49(1)
C(113) C(123) 2.95(1)
C(118) C(119) 2.47(2)
C(119) C(121) 2.94(2)
C(120) C(122) 2.44(1)
C(121) C(124) 2.49(2)
