#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:11:22 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180127 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/25/7102563.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_7102563
loop_
_publ_author_name
'Knight, Paul D'
'Munslow, Ian'
'O'Shaughnessy, Paul N'
'Scott, Peter'
_publ_section_title
;
 Zirconium catalysed enantioselective hydroamination/cyclisation.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              894
_journal_page_last               895
_journal_paper_doi               10.1039/b401493f
_journal_year                    2004
_chemical_formula_moiety         'C44 H58 Cl2 N2 O2 Zr, C7 H8'
_chemical_formula_sum            'C51 H66 Cl2 N2 O2 Zr'
_chemical_formula_weight         901.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.7186(9)
_cell_length_b                   10.2902(4)
_cell_length_c                   20.7759(9)
_cell_measurement_reflns_used    30888
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      0.998
_cell_volume                     4791.1(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1341
_diffrn_reflns_av_sigmaI/netI    0.1762
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30886
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.43
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_correction_T_min  0.8783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.715
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+14.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1919
_reflns_number_gt                6021
_reflns_number_total             11948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401493f.txt
_cod_data_source_block           daz
_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      P2(1)/c
_cod_database_code               7102563
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Zr1 Zr 0.26250(2) 1.83306(5) 0.61163(3) 0.02080(14) Uani 1 1 d .
Cl1 Cl 0.22254(7) 1.97413(15) 0.68709(7) 0.0374(4) Uani 1 1 d .
Cl2 Cl 0.23688(6) 1.98439(13) 0.52081(7) 0.0312(3) Uani 1 1 d .
O1 O 0.34451(15) 1.8725(3) 0.65057(18) 0.0268(9) Uani 1 1 d .
O2 O 0.25202(15) 1.6725(3) 0.66087(17) 0.0242(8) Uani 1 1 d .
N1 N 0.33219(18) 1.7395(4) 0.5397(2) 0.0203(10) Uani 1 1 d .
N2 N 0.18065(18) 1.7013(4) 0.5496(2) 0.0198(10) Uani 1 1 d .
C1 C 0.2152(2) 1.3256(5) 0.4778(3) 0.0321(13) Uani 1 1 d .
H1A H 0.2048 1.2506 0.5026 0.048 Uiso 1 1 calc R
H1B H 0.2283 1.2956 0.4376 0.048 Uiso 1 1 calc R
H1C H 0.1803 1.3821 0.4667 0.048 Uiso 1 1 calc R
C2 C 0.2652(2) 1.4008(5) 0.5185(3) 0.0231(12) Uani 1 1 d .
C3 C 0.3047(2) 1.3346(5) 0.5652(3) 0.0278(12) Uani 1 1 d .
H3A H 0.2994 1.2442 0.5715 0.033 Uiso 1 1 calc R
C4 C 0.3518(2) 1.3991(5) 0.6028(3) 0.0287(13) Uani 1 1 d .
H4A H 0.3783 1.3531 0.6351 0.034 Uiso 1 1 calc R
C5 C 0.3603(2) 1.5303(5) 0.5934(3) 0.0250(12) Uani 1 1 d .
H5A H 0.3927 1.5741 0.6191 0.030 Uiso 1 1 calc R
C6 C 0.3217(2) 1.5986(5) 0.5463(2) 0.0198(11) Uani 1 1 d .
C7 C 0.2727(2) 1.5364(5) 0.5096(3) 0.0203(11) Uani 1 1 d .
C8 C 0.2258(2) 1.6005(5) 0.4604(3) 0.0192(11) Uani 1 1 d .
C9 C 0.1795(2) 1.6744(5) 0.4797(2) 0.0182(10) Uani 1 1 d .
C10 C 0.1339(2) 1.7221(5) 0.4329(3) 0.0253(12) Uani 1 1 d .
H10A H 0.1028 1.7723 0.4461 0.030 Uiso 1 1 calc R
C11 C 0.1334(2) 1.6972(6) 0.3678(3) 0.0327(14) Uani 1 1 d .
H11A H 0.1017 1.7290 0.3362 0.039 Uiso 1 1 calc R
C12 C 0.1788(2) 1.6263(6) 0.3482(3) 0.0311(14) Uani 1 1 d .
H12A H 0.1782 1.6101 0.3031 0.037 Uiso 1 1 calc R
C13 C 0.2255(2) 1.5783(5) 0.3936(3) 0.0224(12) Uani 1 1 d .
C14 C 0.2758(2) 1.5084(6) 0.3688(3) 0.0334(14) Uani 1 1 d .
H14A H 0.3025 1.4698 0.4056 0.050 Uiso 1 1 calc R
H14B H 0.2981 1.5703 0.3463 0.050 Uiso 1 1 calc R
H14C H 0.2593 1.4398 0.3384 0.050 Uiso 1 1 calc R
C15 C 0.3250(2) 1.7860(5) 0.4703(3) 0.0247(12) Uani 1 1 d .
H15A H 0.3466 1.7275 0.4450 0.037 Uiso 1 1 calc R
H15B H 0.3413 1.8740 0.4692 0.037 Uiso 1 1 calc R
H15C H 0.2826 1.7867 0.4512 0.037 Uiso 1 1 calc R
C16 C 0.3930(2) 1.7795(5) 0.5710(3) 0.0241(12) Uani 1 1 d .
C17 C 0.4433(2) 1.7532(5) 0.5438(3) 0.0262(13) Uani 1 1 d .
H17A H 0.4399 1.7050 0.5044 0.031 Uiso 1 1 calc R
C18 C 0.4986(2) 1.7972(5) 0.5742(3) 0.0264(13) Uani 1 1 d .
C19 C 0.5014(2) 1.8660(5) 0.6327(3) 0.0271(13) Uani 1 1 d .
H19A H 0.5393 1.8952 0.6539 0.033 Uiso 1 1 calc R
C20 C 0.4518(2) 1.8940(5) 0.6616(3) 0.0216(12) Uani 1 1 d .
C21 C 0.3968(2) 1.8493(5) 0.6284(3) 0.0224(12) Uani 1 1 d .
C22 C 0.5541(3) 1.7710(6) 0.5425(3) 0.0336(14) Uani 1 1 d .
C23 C 0.5456(4) 1.8239(9) 0.4743(4) 0.082(3) Uani 1 1 d .
H23A H 0.5377 1.9174 0.4752 0.123 Uiso 1 1 calc R
H23B H 0.5117 1.7801 0.4477 0.123 Uiso 1 1 calc R
H23C H 0.5817 1.8086 0.4554 0.123 Uiso 1 1 calc R
C24 C 0.5651(3) 1.6249(7) 0.5399(4) 0.066(2) Uani 1 1 d .
H24A H 0.5701 1.5889 0.5841 0.099 Uiso 1 1 calc R
H24B H 0.6013 1.6089 0.5211 0.099 Uiso 1 1 calc R
H24C H 0.5310 1.5832 0.5127 0.099 Uiso 1 1 calc R
C25 C 0.6108(3) 1.8313(10) 0.5811(5) 0.103(4) Uani 1 1 d .
H25A H 0.6448 1.8126 0.5589 0.154 Uiso 1 1 calc R
H25B H 0.6183 1.7942 0.6251 0.154 Uiso 1 1 calc R
H25C H 0.6057 1.9255 0.5839 0.154 Uiso 1 1 calc R
C26 C 0.4557(2) 1.9717(5) 0.7251(3) 0.0287(13) Uani 1 1 d .
C27 C 0.4192(3) 2.0981(6) 0.7127(3) 0.0415(16) Uani 1 1 d .
H27A H 0.3773 2.0767 0.6967 0.062 Uiso 1 1 calc R
H27B H 0.4349 2.1506 0.6801 0.062 Uiso 1 1 calc R
H27C H 0.4221 2.1472 0.7535 0.062 Uiso 1 1 calc R
C28 C 0.5206(3) 2.0094(7) 0.7528(3) 0.0459(18) Uani 1 1 d .
H28A H 0.5446 1.9305 0.7620 0.069 Uiso 1 1 calc R
H28B H 0.5214 2.0591 0.7931 0.069 Uiso 1 1 calc R
H28C H 0.5369 2.0625 0.7208 0.069 Uiso 1 1 calc R
C29 C 0.4314(3) 1.8910(7) 0.7776(3) 0.0454(17) Uani 1 1 d .
H29A H 0.3901 1.8650 0.7612 0.068 Uiso 1 1 calc R
H29B H 0.4325 1.9434 0.8171 0.068 Uiso 1 1 calc R
H29C H 0.4561 1.8132 0.7877 0.068 Uiso 1 1 calc R
C30 C 0.1307(2) 1.7888(5) 0.5622(3) 0.0272(13) Uani 1 1 d .
H30A H 0.0923 1.7455 0.5478 0.041 Uiso 1 1 calc R
H30B H 0.1320 1.8702 0.5380 0.041 Uiso 1 1 calc R
H30C H 0.1351 1.8076 0.6090 0.041 Uiso 1 1 calc R
C31 C 0.1741(2) 1.5816(5) 0.5871(2) 0.0184(11) Uani 1 1 d .
C32 C 0.1302(2) 1.4909(5) 0.5673(3) 0.0223(12) Uani 1 1 d .
H32A H 0.1044 1.5001 0.5267 0.027 Uiso 1 1 calc R
C33 C 0.1243(2) 1.3851(5) 0.6082(3) 0.0245(12) Uani 1 1 d .
C34 C 0.1629(2) 1.3782(5) 0.6672(3) 0.0251(12) Uani 1 1 d .
H34A H 0.1589 1.3061 0.6947 0.030 Uiso 1 1 calc R
C35 C 0.2071(2) 1.4694(5) 0.6891(3) 0.0221(12) Uani 1 1 d .
C36 C 0.2119(2) 1.5737(5) 0.6465(3) 0.0222(12) Uani 1 1 d .
C37 C 0.0752(2) 1.2819(5) 0.5896(3) 0.0278(13) Uani 1 1 d .
C38 C 0.0365(3) 1.2744(8) 0.6420(4) 0.063(2) Uani 1 1 d .
H38A H 0.0614 1.2540 0.6839 0.095 Uiso 1 1 calc R
H38B H 0.0064 1.2063 0.6309 0.095 Uiso 1 1 calc R
H38C H 0.0166 1.3581 0.6451 0.095 Uiso 1 1 calc R
C39 C 0.0349(3) 1.3127(7) 0.5245(4) 0.066(2) Uani 1 1 d .
H39A H 0.0053 1.2433 0.5140 0.098 Uiso 1 1 calc R
H39B H 0.0593 1.3188 0.4898 0.098 Uiso 1 1 calc R
H39C H 0.0144 1.3955 0.5281 0.098 Uiso 1 1 calc R
C40 C 0.1030(3) 1.1496(6) 0.5828(4) 0.060(2) Uani 1 1 d .
H40A H 0.1297 1.1279 0.6234 0.091 Uiso 1 1 calc R
H40B H 0.1258 1.1517 0.5467 0.091 Uiso 1 1 calc R
H40C H 0.0715 1.0839 0.5739 0.091 Uiso 1 1 calc R
C41 C 0.2449(3) 1.4624(5) 0.7567(3) 0.0284(13) Uani 1 1 d .
C42 C 0.3119(3) 1.4632(7) 0.7527(3) 0.0470(18) Uani 1 1 d .
H42A H 0.3213 1.5399 0.7284 0.071 Uiso 1 1 calc R
H42B H 0.3221 1.3844 0.7304 0.071 Uiso 1 1 calc R
H42C H 0.3350 1.4657 0.7969 0.071 Uiso 1 1 calc R
C43 C 0.2326(3) 1.3380(6) 0.7936(3) 0.0458(17) Uani 1 1 d .
H43A H 0.1904 1.3356 0.7985 0.069 Uiso 1 1 calc R
H43B H 0.2575 1.3378 0.8368 0.069 Uiso 1 1 calc R
H43C H 0.2419 1.2617 0.7689 0.069 Uiso 1 1 calc R
C44 C 0.2293(3) 1.5794(7) 0.7969(3) 0.0470(17) Uani 1 1 d .
H44A H 0.1861 1.5825 0.7960 0.071 Uiso 1 1 calc R
H44B H 0.2424 1.6598 0.7782 0.071 Uiso 1 1 calc R
H44C H 0.2496 1.5705 0.8421 0.071 Uiso 1 1 calc R
C100 C 0.0802(4) 1.4330(9) 0.8827(4) 0.085(3) Uani 1 1 d .
H10B H 0.0614 1.4681 0.9182 0.127 Uiso 1 1 calc R
H10C H 0.0842 1.5022 0.8512 0.127 Uiso 1 1 calc R
H10D H 0.1198 1.3989 0.9005 0.127 Uiso 1 1 calc R
C101 C 0.0427(3) 1.3268(8) 0.8494(3) 0.0538(19) Uani 1 1 d .
C102 C 0.0674(4) 1.2050(7) 0.8398(4) 0.055(2) Uani 1 1 d .
H10E H 0.1089 1.1907 0.8532 0.067 Uiso 1 1 calc R
C103 C 0.0322(4) 1.1074(8) 0.8116(4) 0.070(2) Uani 1 1 d .
H10F H 0.0498 1.0259 0.8048 0.084 Uiso 1 1 calc R
C104 C -0.0288(5) 1.1234(9) 0.7925(4) 0.075(3) Uani 1 1 d .
H10G H -0.0528 1.0531 0.7738 0.090 Uiso 1 1 calc R
C105 C -0.0535(4) 1.2400(10) 0.8010(4) 0.069(2) Uani 1 1 d .
H10H H -0.0951 1.2527 0.7877 0.082 Uiso 1 1 calc R
C106 C -0.0173(3) 1.3439(8) 0.8296(3) 0.056(2) Uani 1 1 d .
H10I H -0.0348 1.4260 0.8351 0.067 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables 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
_geom_angle_publ_flag
O1 Zr1 O2 98.46(15) y
O1 Zr1 Cl1 92.34(11) y
O2 Zr1 Cl1 94.36(11) y
O1 Zr1 Cl2 106.18(12) y
O2 Zr1 Cl2 153.97(10) y
Cl1 Zr1 Cl2 92.92(5) y
O1 Zr1 N2 155.86(14) y
O2 Zr1 N2 70.70(13) y
Cl1 Zr1 N2 109.59(10) y
Cl2 Zr1 N2 83.32(10) y
O1 Zr1 N1 71.18(14) y
O2 Zr1 N1 97.32(14) y
Cl1 Zr1 N1 161.00(10) y
Cl2 Zr1 N1 83.07(10) y
N2 Zr1 N1 88.47(13) y
C21 O1 Zr1 130.6(3) ?
C36 O2 Zr1 129.9(3) ?
C6 N1 C16 112.6(4) ?
C6 N1 C15 114.1(4) ?
C16 N1 C15 106.1(4) ?
C6 N1 Zr1 101.0(3) ?
C16 N1 Zr1 105.2(3) ?
C15 N1 Zr1 117.7(3) ?
C9 N2 C31 112.1(4) ?
C9 N2 C30 113.1(4) ?
C31 N2 C30 105.2(4) ?
C9 N2 Zr1 120.3(3) ?
C31 N2 Zr1 108.2(3) ?
C30 N2 Zr1 96.0(3) ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
C3 C2 C7 119.7(5) ?
C3 C2 C1 118.7(5) ?
C7 C2 C1 121.6(5) ?
C4 C3 C2 120.7(5) ?
C4 C3 H3A 119.7 ?
C2 C3 H3A 119.7 ?
C5 C4 C3 120.0(5) ?
C5 C4 H4A 120.0 ?
C3 C4 H4A 120.0 ?
C4 C5 C6 120.4(5) ?
C4 C5 H5A 119.8 ?
C6 C5 H5A 119.8 ?
C5 C6 C7 120.4(5) ?
C5 C6 N1 117.8(5) ?
C7 C6 N1 121.7(5) ?
C6 C7 C2 118.7(5) ?
C6 C7 C8 125.6(5) ?
C2 C7 C8 115.7(4) ?
C13 C8 C9 119.1(5) ?
C13 C8 C7 119.3(4) ?
C9 C8 C7 121.4(5) ?
C10 C9 C8 119.9(5) ?
C10 C9 N2 120.8(4) ?
C8 C9 N2 119.3(4) ?
C11 C10 C9 120.4(5) ?
C11 C10 H10A 119.8 ?
C9 C10 H10A 119.8 ?
C10 C11 C12 120.2(5) ?
C10 C11 H11A 119.9 ?
C12 C11 H11A 119.9 ?
C11 C12 C13 120.9(5) ?
C11 C12 H12A 119.6 ?
C13 C12 H12A 119.6 ?
C12 C13 C8 119.5(5) ?
C12 C13 C14 118.3(5) ?
C8 C13 C14 122.2(5) ?
C13 C14 H14A 109.5 ?
C13 C14 H14B 109.5 ?
H14A C14 H14B 109.5 ?
C13 C14 H14C 109.5 ?
H14A C14 H14C 109.5 ?
H14B C14 H14C 109.5 ?
N1 C15 H15A 109.5 ?
N1 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
N1 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C17 C16 C21 121.0(5) ?
C17 C16 N1 122.6(5) ?
C21 C16 N1 116.4(4) ?
C16 C17 C18 119.9(5) ?
C16 C17 H17A 120.1 ?
C18 C17 H17A 120.1 ?
C17 C18 C19 118.0(5) ?
C17 C18 C22 119.5(5) ?
C19 C18 C22 122.4(5) ?
C20 C19 C18 123.7(5) ?
C20 C19 H19A 118.1 ?
C18 C19 H19A 118.1 ?
C19 C20 C21 116.0(5) ?
C19 C20 C26 122.9(5) ?
C21 C20 C26 121.0(5) ?
O1 C21 C16 116.5(5) ?
O1 C21 C20 122.1(5) ?
C16 C21 C20 121.3(5) ?
C23 C22 C24 108.7(6) ?
C23 C22 C25 108.4(7) ?
C24 C22 C25 106.7(6) ?
C23 C22 C18 110.7(5) ?
C24 C22 C18 109.7(5) ?
C25 C22 C18 112.5(5) ?
C22 C23 H23A 109.5 ?
C22 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C22 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C22 C24 H24A 109.5 ?
C22 C24 H24B 109.5 ?
H24A C24 H24B 109.5 ?
C22 C24 H24C 109.5 ?
H24A C24 H24C 109.5 ?
H24B C24 H24C 109.5 ?
C22 C25 H25A 109.5 ?
C22 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C22 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C20 C26 C28 111.6(5) ?
C20 C26 C27 110.1(5) ?
C28 C26 C27 107.8(5) ?
C20 C26 C29 110.5(5) ?
C28 C26 C29 107.7(5) ?
C27 C26 C29 109.1(5) ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C26 C28 H28A 109.5 ?
C26 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C26 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C26 C29 H29A 109.5 ?
C26 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C26 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
N2 C30 H30A 109.5 ?
N2 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
N2 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C32 C31 C36 122.5(5) ?
C32 C31 N2 122.5(4) ?
C36 C31 N2 114.7(4) ?
C31 C32 C33 118.9(5) ?
C31 C32 H32A 120.6 ?
C33 C32 H32A 120.6 ?
C34 C33 C32 117.7(5) ?
C34 C33 C37 120.8(5) ?
C32 C33 C37 121.4(5) ?
C33 C34 C35 124.8(5) ?
C33 C34 H34A 117.6 ?
C35 C34 H34A 117.6 ?
C34 C35 C36 115.7(5) ?
C34 C35 C41 122.4(5) ?
C36 C35 C41 121.8(5) ?
O2 C36 C31 116.4(4) ?
O2 C36 C35 123.3(5) ?
C31 C36 C35 120.3(5) ?
C38 C37 C40 108.8(6) ?
C38 C37 C39 108.2(6) ?
C40 C37 C39 107.4(6) ?
C38 C37 C33 109.7(5) ?
C40 C37 C33 110.2(5) ?
C39 C37 C33 112.3(5) ?
C37 C38 H38A 109.5 ?
C37 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C37 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C37 C39 H39A 109.5 ?
C37 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C37 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C37 C40 H40A 109.5 ?
C37 C40 H40B 109.5 ?
H40A C40 H40B 109.5 ?
C37 C40 H40C 109.5 ?
H40A C40 H40C 109.5 ?
H40B C40 H40C 109.5 ?
C35 C41 C42 111.3(5) ?
C35 C41 C44 108.6(5) ?
C42 C41 C44 110.0(5) ?
C35 C41 C43 112.2(5) ?
C42 C41 C43 107.0(5) ?
C44 C41 C43 107.7(5) ?
C41 C42 H42A 109.5 ?
C41 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
C41 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
C41 C43 H43A 109.5 ?
C41 C43 H43B 109.5 ?
H43A C43 H43B 109.5 ?
C41 C43 H43C 109.5 ?
H43A C43 H43C 109.5 ?
H43B C43 H43C 109.5 ?
C41 C44 H44A 109.5 ?
C41 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C41 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
C101 C100 H10B 109.5 ?
C101 C100 H10C 109.5 ?
H10B C100 H10C 109.5 ?
C101 C100 H10D 109.5 ?
H10B C100 H10D 109.5 ?
H10C C100 H10D 109.5 ?
C106 C101 C102 118.3(7) ?
C106 C101 C100 120.8(8) ?
C102 C101 C100 120.8(8) ?
C103 C102 C101 120.2(8) ?
C103 C102 H10E 119.9 ?
C101 C102 H10E 119.9 ?
C102 C103 C104 121.8(8) ?
C102 C103 H10F 119.1 ?
C104 C103 H10F 119.1 ?
C105 C104 C103 119.1(9) ?
C105 C104 H10G 120.5 ?
C103 C104 H10G 120.5 ?
C104 C105 C106 120.0(8) ?
C104 C105 H10H 120.0 ?
C106 C105 H10H 120.0 ?
C101 C106 C105 120.6(7) ?
C101 C106 H10I 119.7 ?
C105 C106 H10I 119.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O1 1.948(3) y
Zr1 O2 1.978(4) y
Zr1 Cl1 2.4200(15) y
Zr1 Cl2 2.4421(15) y
Zr1 N2 2.484(4) y
Zr1 N1 2.539(4) y
O1 C21 1.365(6) y
O2 C36 1.366(6) y
N1 C6 1.479(6) ?
N1 C16 1.486(6) ?
N1 C15 1.502(6) ?
N2 C9 1.474(6) ?
N2 C31 1.479(6) ?
N2 C30 1.505(6) ?
C1 C2 1.513(7) ?
C1 H1A 0.9800 ?
C1 H1B 0.9800 ?
C1 H1C 0.9800 ?
C2 C3 1.388(7) ?
C2 C7 1.421(7) ?
C3 C4 1.386(8) ?
C3 H3A 0.9500 ?
C4 C5 1.383(7) ?
C4 H4A 0.9500 ?
C5 C6 1.393(7) ?
C5 H5A 0.9500 ?
C6 C7 1.397(7) ?
C7 C8 1.502(7) ?
C8 C13 1.404(7) ?
C8 C9 1.409(7) ?
C9 C10 1.389(7) ?
C10 C11 1.376(8) ?
C10 H10A 0.9500 ?
C11 C12 1.379(8) ?
C11 H11A 0.9500 ?
C12 C13 1.389(7) ?
C12 H12A 0.9500 ?
C13 C14 1.510(7) ?
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 1.381(7) ?
C16 C21 1.383(7) ?
C17 C18 1.387(7) ?
C17 H17A 0.9500 ?
C18 C19 1.399(8) ?
C18 C22 1.540(8) ?
C19 C20 1.391(7) ?
C19 H19A 0.9500 ?
C20 C21 1.401(7) ?
C20 C26 1.534(7) ?
C22 C23 1.500(9) ?
C22 C24 1.527(9) ?
C22 C25 1.533(9) ?
C23 H23A 0.9800 ?
C23 H23B 0.9800 ?
C23 H23C 0.9800 ?
C24 H24A 0.9800 ?
C24 H24B 0.9800 ?
C24 H24C 0.9800 ?
C25 H25A 0.9800 ?
C25 H25B 0.9800 ?
C25 H25C 0.9800 ?
C26 C28 1.541(8) ?
C26 C27 1.541(8) ?
C26 C29 1.543(8) ?
C27 H27A 0.9800 ?
C27 H27B 0.9800 ?
C27 H27C 0.9800 ?
C28 H28A 0.9800 ?
C28 H28B 0.9800 ?
C28 H28C 0.9800 ?
C29 H29A 0.9800 ?
C29 H29B 0.9800 ?
C29 H29C 0.9800 ?
C30 H30A 0.9800 ?
C30 H30B 0.9800 ?
C30 H30C 0.9800 ?
C31 C32 1.378(7) ?
C31 C36 1.385(7) ?
C32 C33 1.401(7) ?
C32 H32A 0.9500 ?
C33 C34 1.387(7) ?
C33 C37 1.542(7) ?
C34 C35 1.395(7) ?
C34 H34A 0.9500 ?
C35 C36 1.407(7) ?
C35 C41 1.522(7) ?
C37 C38 1.507(8) ?
C37 C40 1.517(8) ?
C37 C39 1.537(9) ?
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 ?
C41 C42 1.538(8) ?
C41 C44 1.540(8) ?
C41 C43 1.540(8) ?
C42 H42A 0.9800 ?
C42 H42B 0.9800 ?
C42 H42C 0.9800 ?
C43 H43A 0.9800 ?
C43 H43B 0.9800 ?
C43 H43C 0.9800 ?
C44 H44A 0.9800 ?
C44 H44B 0.9800 ?
C44 H44C 0.9800 ?
C100 C101 1.485(10) ?
C100 H10B 0.9800 ?
C100 H10C 0.9800 ?
C100 H10D 0.9800 ?
C101 C106 1.369(10) ?
C101 C102 1.400(10) ?
C102 C103 1.356(11) ?
C102 H10E 0.9500 ?
C103 C104 1.386(11) ?
C103 H10F 0.9500 ?
C104 C105 1.349(12) ?
C104 H10G 0.9500 ?
C105 C106 1.418(11) ?
C105 H10H 0.9500 ?
C106 H10I 0.9500 ?
