#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:17:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178557 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/65/4066542.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_4066542
loop_
_publ_author_name
'Schwarz, Andrew D.'
'Herbert, Katherine R.'
'Paniagua, Cristina'
'Mountford, Philip'
_publ_section_title
;
 Ligand Variations in New Sulfonamide-Supported Group 4 Ring-Opening
 Polymerization Catalysts
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4171
_journal_paper_doi               10.1021/om100508j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C62 H88 N8 O12 S6 Si2 Zr2, 2(C6 H6)'
_chemical_formula_sum            'C74 H100 N8 O12 S6 Si2 Zr2'
_chemical_formula_weight         1724.66
_chemical_name_systematic
;
[Zr(CH2SiMe3){(N(Ts)CH2CH2)3N}]2
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 112.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.120(2)
_cell_length_b                   32.411(7)
_cell_length_c                   12.042(2)
_cell_measurement_reflns_used    7708
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      5.097
_cell_volume                     4021.8(16)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15361
_diffrn_reflns_theta_full        25.197
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         5.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6533
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001726
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.692 0.725E-01 0.345 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0449
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0338
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              41
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                6533
_reflns_number_total             8572
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.72
_oxford_diffrn_Wilson_scale      10.24
_oxford_refine_ls_scale          0.3312(3)
_cod_data_source_file            om100508j_si_002.cif
_cod_data_source_block           COMPOUND_30
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4021.7(16)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4066542
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Zr1 Zr 0.699621(18) 0.439485(6) 0.594089(17) 0.0167 1.0000 Uani .
Si1 Si 0.67058(7) 0.42934(2) 0.89718(6) 0.0282 1.0000 Uani .
N1 N 0.73574(18) 0.44002(5) 0.38709(16) 0.0225 1.0000 Uani .
N2 N 0.69276(16) 0.50202(5) 0.51428(16) 0.0200 1.0000 Uani .
N3 N 0.89773(17) 0.42167(5) 0.61432(16) 0.0216 1.0000 Uani .
N4 N 0.64386(17) 0.37936(5) 0.49689(16) 0.0211 1.0000 Uani .
S1 S 0.63866(5) 0.532557(15) 0.58395(4) 0.0186 1.0000 Uani .
S2 S 0.97920(5) 0.446993(15) 0.72860(5) 0.0222 1.0000 Uani .
S3 S 0.70133(5) 0.334006(15) 0.53696(5) 0.0234 1.0000 Uani .
O1 O 0.63166(14) 0.50755(5) 0.68141(13) 0.0239 1.0000 Uani .
O2 O 0.51729(13) 0.55253(4) 0.50741(13) 0.0225 1.0000 Uani .
O3 O 0.86964(14) 0.46360(5) 0.75718(13) 0.0242 1.0000 Uani .
O4 O 1.06862(15) 0.47667(5) 0.71566(15) 0.0310 1.0000 Uani .
O5 O 0.76802(16) 0.33331(5) 0.66513(15) 0.0298 1.0000 Uani .
O6 O 0.77226(16) 0.31945(5) 0.46564(16) 0.0329 1.0000 Uani .
C1 C 0.6704(2) 0.47686(7) 0.3193(2) 0.0255 1.0000 Uani .
C2 C 0.6999(2) 0.51460(7) 0.3996(2) 0.0256 1.0000 Uani .
C3 C 0.7455(2) 0.57419(6) 0.63920(19) 0.0213 1.0000 Uani .
C4 C 0.7222(2) 0.61102(7) 0.5761(2) 0.0318 1.0000 Uani .
C5 C 0.8121(3) 0.64270(8) 0.6155(3) 0.0409 1.0000 Uani .
C6 C 0.9239(2) 0.63833(8) 0.7175(3) 0.0383 1.0000 Uani .
C7 C 0.9433(2) 0.60126(8) 0.7802(2) 0.0355 1.0000 Uani .
C8 C 0.8567(2) 0.56893(7) 0.7421(2) 0.0284 1.0000 Uani .
C9 C 1.0193(3) 0.67337(9) 0.7589(4) 0.0651 1.0000 Uani .
C10 C 0.8778(2) 0.44185(7) 0.4165(2) 0.0259 1.0000 Uani .
C11 C 0.9463(2) 0.41267(7) 0.5194(2) 0.0256 1.0000 Uani .
C12 C 1.0691(2) 0.41347(7) 0.8460(2) 0.0255 1.0000 Uani .
C13 C 1.1929(2) 0.42459(8) 0.9234(2) 0.0333 1.0000 Uani .
C14 C 1.2628(3) 0.39711(9) 1.0124(2) 0.0420 1.0000 Uani .
C15 C 1.2125(3) 0.35919(8) 1.0250(2) 0.0395 1.0000 Uani .
C16 C 1.0886(3) 0.34918(8) 0.9471(2) 0.0414 1.0000 Uani .
C17 C 1.0164(2) 0.37576(8) 0.8572(2) 0.0356 1.0000 Uani .
C18 C 1.2907(3) 0.32883(11) 1.1202(3) 0.0589 1.0000 Uani .
C19 C 0.6799(2) 0.40203(7) 0.3179(2) 0.0269 1.0000 Uani .
C20 C 0.5835(2) 0.38360(7) 0.36496(19) 0.0248 1.0000 Uani .
C21 C 0.5642(2) 0.30131(6) 0.5024(2) 0.0249 1.0000 Uani .
C22 C 0.5229(2) 0.27772(8) 0.3983(2) 0.0339 1.0000 Uani .
C23 C 0.4126(3) 0.25334(8) 0.3699(2) 0.0364 1.0000 Uani .
C24 C 0.3444(2) 0.25178(7) 0.4443(3) 0.0359 1.0000 Uani .
C25 C 0.3889(3) 0.27513(8) 0.5503(2) 0.0367 1.0000 Uani .
C26 C 0.4977(2) 0.30003(7) 0.5788(2) 0.0299 1.0000 Uani .
C27 C 0.2224(3) 0.22639(10) 0.4120(3) 0.0535 1.0000 Uani .
C28 C 0.6445(2) 0.41303(7) 0.74125(19) 0.0243 1.0000 Uani .
C29 C 0.7031(3) 0.38224(8) 0.9949(2) 0.0392 1.0000 Uani .
C30 C 0.5233(3) 0.45422(11) 0.9063(3) 0.0566 1.0000 Uani .
C31 C 0.8098(4) 0.46492(9) 0.9749(2) 0.0509 1.0000 Uani .
C101 C 0.2319(5) 0.76626(16) 0.7012(4) 0.0895 1.0000 Uani D
C102 C 0.3564(4) 0.77651(16) 0.7998(4) 0.0894 1.0000 Uani D
C103 C 0.3707(4) 0.81514(14) 0.8426(4) 0.0689 1.0000 Uani D
C104 C 0.2726(4) 0.84335(16) 0.7969(4) 0.0818 1.0000 Uani D
C105 C 0.1601(5) 0.83507(17) 0.7092(4) 0.0837 1.0000 Uani D
C106 C 0.1430(4) 0.79766(17) 0.6613(4) 0.0782 1.0000 Uani D
H11 H 0.7009 0.4817 0.2521 0.0324 1.0000 Uiso R
H12 H 0.5745 0.4721 0.2859 0.0324 1.0000 Uiso R
H21 H 0.7891 0.5249 0.4133 0.0331 1.0000 Uiso R
H22 H 0.6352 0.5369 0.3621 0.0331 1.0000 Uiso R
H41 H 0.6416 0.6145 0.5029 0.0351 1.0000 Uiso R
H51 H 0.7963 0.6692 0.5695 0.0425 1.0000 Uiso R
H71 H 1.0219 0.5981 0.8555 0.0377 1.0000 Uiso R
H81 H 0.8730 0.5422 0.7870 0.0316 1.0000 Uiso R
H91 H 1.0934 0.6650 0.8332 0.0683 1.0000 Uiso R
H92 H 0.9752 0.6980 0.7763 0.0683 1.0000 Uiso R
H93 H 1.0526 0.6804 0.6948 0.0683 1.0000 Uiso R
H101 H 0.9093 0.4706 0.4408 0.0330 1.0000 Uiso R
H102 H 0.8968 0.4337 0.3447 0.0330 1.0000 Uiso R
H111 H 1.0423 0.4170 0.5498 0.0334 1.0000 Uiso R
H112 H 0.9258 0.3835 0.4919 0.0334 1.0000 Uiso R
H131 H 1.2306 0.4518 0.9148 0.0368 1.0000 Uiso R
H141 H 1.3517 0.4049 1.0693 0.0447 1.0000 Uiso R
H161 H 1.0505 0.3221 0.9565 0.0449 1.0000 Uiso R
H171 H 0.9273 0.3680 0.8009 0.0382 1.0000 Uiso R
H181 H 1.2382 0.3033 1.1149 0.0629 1.0000 Uiso R
H182 H 1.3138 0.3416 1.2012 0.0629 1.0000 Uiso R
H183 H 1.3719 0.3215 1.1073 0.0629 1.0000 Uiso R
H191 H 0.6353 0.4092 0.2312 0.0339 1.0000 Uiso R
H192 H 0.7508 0.3817 0.3275 0.0339 1.0000 Uiso R
H201 H 0.5059 0.4020 0.3434 0.0296 1.0000 Uiso R
H202 H 0.5559 0.3558 0.3284 0.0296 1.0000 Uiso R
H221 H 0.5725 0.2785 0.3442 0.0408 1.0000 Uiso R
H231 H 0.3821 0.2368 0.2943 0.0412 1.0000 Uiso R
H251 H 0.3410 0.2738 0.6058 0.0445 1.0000 Uiso R
H261 H 0.5279 0.3169 0.6537 0.0361 1.0000 Uiso R
H271 H 0.2071 0.2199 0.4868 0.0616 1.0000 Uiso R
H272 H 0.2344 0.2002 0.3737 0.0616 1.0000 Uiso R
H273 H 0.1470 0.2421 0.3553 0.0616 1.0000 Uiso R
H281 H 0.5480 0.4108 0.7025 0.0306 1.0000 Uiso R
H282 H 0.6838 0.3848 0.7527 0.0306 1.0000 Uiso R
H291 H 0.7174 0.3905 1.0789 0.0478 1.0000 Uiso R
H292 H 0.7820 0.3678 0.9937 0.0478 1.0000 Uiso R
H293 H 0.6267 0.3633 0.9639 0.0478 1.0000 Uiso R
H301 H 0.5408 0.4626 0.9908 0.0738 1.0000 Uiso R
H302 H 0.5003 0.4791 0.8535 0.0738 1.0000 Uiso R
H303 H 0.4495 0.4342 0.8789 0.0738 1.0000 Uiso R
H311 H 0.8133 0.4713 1.0573 0.0629 1.0000 Uiso R
H312 H 0.7982 0.4911 0.9280 0.0629 1.0000 Uiso R
H313 H 0.8926 0.4513 0.9805 0.0629 1.0000 Uiso R
H1011 H 0.2137 0.7380 0.6652 0.1123 1.0000 Uiso R
H1021 H 0.4266 0.7555 0.8332 0.1245 1.0000 Uiso R
H1031 H 0.4536 0.8235 0.9082 0.0859 1.0000 Uiso R
H1041 H 0.2869 0.8717 0.8321 0.1017 1.0000 Uiso R
H1051 H 0.0904 0.8564 0.6794 0.1098 1.0000 Uiso R
H1061 H 0.0602 0.7917 0.5924 0.1051 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O2 2_666 Zr1 N1 89.93(6) yes
O2 2_666 Zr1 N2 78.90(6) yes
N1 . Zr1 N2 65.47(6) yes
O2 2_666 Zr1 N3 154.90(6) yes
N1 . Zr1 N3 67.01(7) yes
N2 . Zr1 N3 99.02(7) yes
O2 2_666 Zr1 N4 77.78(6) yes
N1 . Zr1 N4 68.08(6) yes
N2 . Zr1 N4 127.42(7) yes
N3 . Zr1 N4 84.17(7) yes
O2 2_666 Zr1 O1 73.60(6) yes
N1 . Zr1 O1 121.74(5) yes
N2 . Zr1 O1 56.69(6) yes
N3 . Zr1 O1 126.33(6) yes
N4 . Zr1 O1 149.44(6) yes
O2 2_666 Zr1 O3 142.11(6) yes
N1 . Zr1 O3 115.65(6) yes
N2 . Zr1 O3 86.73(6) yes
N3 . Zr1 O3 61.67(7) yes
N4 . Zr1 O3 136.27(6) yes
O2 2_666 Zr1 C28 85.35(8) yes
N1 . Zr1 C28 156.71(7) yes
N2 . Zr1 C28 135.19(7) yes
N3 . Zr1 C28 111.73(8) yes
N4 . Zr1 C28 88.64(7) yes
O1 . Zr1 O3 69.23(5) yes
O1 . Zr1 C28 78.69(7) yes
O3 . Zr1 C28 80.57(7) yes
C28 . Si1 C29 108.73(11) yes
C28 . Si1 C30 111.96(13) yes
C29 . Si1 C30 106.32(15) yes
C28 . Si1 C31 117.61(12) yes
C29 . Si1 C31 105.01(14) yes
C30 . Si1 C31 106.47(17) yes
Zr1 . N1 C1 107.85(12) yes
Zr1 . N1 C10 107.30(12) yes
C1 . N1 C10 111.01(17) yes
Zr1 . N1 C19 109.90(12) yes
C1 . N1 C19 110.21(17) yes
C10 . N1 C19 110.49(17) yes
Zr1 . N2 S1 107.62(9) yes
Zr1 . N2 C2 130.61(13) yes
S1 . N2 C2 119.86(14) yes
Zr1 . N3 S2 100.61(9) yes
Zr1 . N3 C11 127.80(14) yes
S2 . N3 C11 121.94(15) yes
Zr1 . N4 S3 129.82(10) yes
Zr1 . N4 C20 113.91(13) yes
S3 . N4 C20 112.14(14) yes
N2 . S1 O1 103.27(9) yes
N2 . S1 O2 113.09(9) yes
O1 . S1 O2 115.96(9) yes
N2 . S1 C3 110.44(10) yes
O1 . S1 C3 110.92(10) yes
O2 . S1 C3 103.33(9) yes
N3 . S2 O3 98.03(9) yes
N3 . S2 O4 116.88(10) yes
O3 . S2 O4 116.41(10) yes
N3 . S2 C12 110.33(10) yes
O3 . S2 C12 107.71(10) yes
O4 . S2 C12 107.04(10) yes
N4 . S3 O5 108.87(9) yes
N4 . S3 O6 111.41(10) yes
O5 . S3 O6 117.09(11) yes
N4 . S3 C21 105.49(10) yes
O5 . S3 C21 107.06(11) yes
O6 . S3 C21 106.17(10) yes
Zr1 . O1 S1 91.94(7) yes
Zr1 2_666 O2 S1 158.05(9) yes
Zr1 . O3 S2 99.32(8) yes
N1 . C1 C2 110.88(18) yes
N1 . C1 H11 109.1 no
C2 . C1 H11 109.4 no
N1 . C1 H12 109.1 no
C2 . C1 H12 108.8 no
H11 . C1 H12 109.5 no
C1 . C2 N2 107.49(17) yes
C1 . C2 H21 109.7 no
N2 . C2 H21 109.7 no
C1 . C2 H22 110.4 no
N2 . C2 H22 110.0 no
H21 . C2 H22 109.5 no
S1 . C3 C4 119.59(16) yes
S1 . C3 C8 119.42(17) yes
C4 . C3 C8 120.9(2) yes
C3 . C4 C5 119.2(2) yes
C3 . C4 H41 120.2 no
C5 . C4 H41 120.6 no
C4 . C5 C6 121.2(2) yes
C4 . C5 H51 119.5 no
C6 . C5 H51 119.3 no
C5 . C6 C7 118.2(2) yes
C5 . C6 C9 120.1(2) yes
C7 . C6 C9 121.7(2) yes
C6 . C7 C8 121.9(2) yes
C6 . C7 H71 119.0 no
C8 . C7 H71 119.1 no
C3 . C8 C7 118.6(2) yes
C3 . C8 H81 120.4 no
C7 . C8 H81 121.0 no
C6 . C9 H91 109.4 no
C6 . C9 H92 109.4 no
H91 . C9 H92 109.5 no
C6 . C9 H93 109.6 no
H91 . C9 H93 109.5 no
H92 . C9 H93 109.5 no
N1 . C10 C11 109.42(17) yes
N1 . C10 H101 109.4 no
C11 . C10 H101 109.2 no
N1 . C10 H102 109.6 no
C11 . C10 H102 109.8 no
H101 . C10 H102 109.5 no
C10 . C11 N3 107.11(17) yes
C10 . C11 H111 110.5 no
N3 . C11 H111 110.0 no
C10 . C11 H112 109.7 no
N3 . C11 H112 110.0 no
H111 . C11 H112 109.5 no
S2 . C12 C13 119.85(18) yes
S2 . C12 C17 119.28(17) yes
C13 . C12 C17 120.8(2) yes
C12 . C13 C14 118.6(2) yes
C12 . C13 H131 120.5 no
C14 . C13 H131 120.9 no
C13 . C14 C15 121.6(2) yes
C13 . C14 H141 119.4 no
C15 . C14 H141 119.0 no
C14 . C15 C16 118.4(2) yes
C14 . C15 C18 121.3(3) yes
C16 . C15 C18 120.3(3) yes
C15 . C16 C17 121.5(3) yes
C15 . C16 H161 119.1 no
C17 . C16 H161 119.4 no
C12 . C17 C16 119.0(2) yes
C12 . C17 H171 120.3 no
C16 . C17 H171 120.7 no
C15 . C18 H181 109.5 no
C15 . C18 H182 109.5 no
H181 . C18 H182 109.5 no
C15 . C18 H183 109.4 no
H181 . C18 H183 109.5 no
H182 . C18 H183 109.5 no
N1 . C19 C20 108.86(17) yes
N1 . C19 H191 109.4 no
C20 . C19 H191 109.8 no
N1 . C19 H192 109.7 no
C20 . C19 H192 109.6 no
H191 . C19 H192 109.5 no
C19 . C20 N4 109.83(17) yes
C19 . C20 H201 109.3 no
N4 . C20 H201 109.4 no
C19 . C20 H202 109.5 no
N4 . C20 H202 109.2 no
H201 . C20 H202 109.5 no
S3 . C21 C22 120.25(18) yes
S3 . C21 C26 119.37(18) yes
C22 . C21 C26 120.4(2) yes
C21 . C22 C23 119.8(2) yes
C21 . C22 H221 119.8 no
C23 . C22 H221 120.3 no
C22 . C23 C24 120.8(2) yes
C22 . C23 H231 119.7 no
C24 . C23 H231 119.5 no
C23 . C24 C25 118.7(2) yes
C23 . C24 C27 121.0(3) yes
C25 . C24 C27 120.3(3) yes
C24 . C25 C26 121.0(2) yes
C24 . C25 H251 119.4 no
C26 . C25 H251 119.6 no
C25 . C26 C21 119.3(2) yes
C25 . C26 H261 120.5 no
C21 . C26 H261 120.2 no
C24 . C27 H271 109.0 no
C24 . C27 H272 108.6 no
H271 . C27 H272 109.5 no
C24 . C27 H273 109.9 no
H271 . C27 H273 109.9 no
H272 . C27 H273 109.9 no
Zr1 . C28 Si1 134.37(11) yes
Zr1 . C28 H281 102.9 no
Si1 . C28 H281 102.9 no
Zr1 . C28 H282 102.9 no
Si1 . C28 H282 103.0 no
H281 . C28 H282 109.5 no
Si1 . C29 H291 109.6 no
Si1 . C29 H292 109.6 no
H291 . C29 H292 109.5 no
Si1 . C29 H293 109.2 no
H291 . C29 H293 109.5 no
H292 . C29 H293 109.5 no
Si1 . C30 H301 109.8 no
Si1 . C30 H302 109.4 no
H301 . C30 H302 109.5 no
Si1 . C30 H303 109.2 no
H301 . C30 H303 109.5 no
H302 . C30 H303 109.5 no
Si1 . C31 H311 109.8 no
Si1 . C31 H312 109.4 no
H311 . C31 H312 109.5 no
Si1 . C31 H313 109.2 no
H311 . C31 H313 109.5 no
H312 . C31 H313 109.5 no
C102 . C101 C106 116.5(4) yes
C102 . C101 H1011 121.9 no
C106 . C101 H1011 121.6 no
C101 . C102 C103 117.2(5) yes
C101 . C102 H1021 121.5 no
C103 . C102 H1021 121.3 no
C102 . C103 C104 120.5(4) yes
C102 . C103 H1031 119.8 no
C104 . C103 H1031 119.7 no
C103 . C104 C105 123.7(5) yes
C103 . C104 H1041 117.9 no
C105 . C104 H1041 118.4 no
C104 . C105 C106 118.0(5) yes
C104 . C105 H1051 121.2 no
C106 . C105 H1051 120.8 no
C101 . C106 C105 124.0(5) yes
C101 . C106 H1061 117.7 no
C105 . C106 H1061 118.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 O2 2_666 2.2721(16) yes
Zr1 N1 . 2.6698(18) yes
Zr1 N2 . 2.2322(17) yes
Zr1 N3 . 2.2005(18) yes
Zr1 N4 . 2.2376(17) yes
Zr1 O1 . 2.6722(16) yes
Zr1 O3 . 2.2916(17) yes
Zr1 C28 . 2.251(2) yes
Si1 C28 . 1.866(2) yes
Si1 C29 . 1.878(3) yes
Si1 C30 . 1.865(3) yes
Si1 C31 . 1.875(3) yes
N1 C1 . 1.474(3) yes
N1 C10 . 1.484(3) yes
N1 C19 . 1.485(3) yes
N2 S1 . 1.5571(18) yes
N2 C2 . 1.470(3) yes
N3 S2 . 1.5655(19) yes
N3 C11 . 1.465(3) yes
N4 S3 . 1.6031(18) yes
N4 C20 . 1.480(3) yes
S1 O1 . 1.4522(15) yes
S1 O2 . 1.4680(15) yes
S1 C3 . 1.755(2) yes
S2 O3 . 1.4858(15) yes
S2 O4 . 1.4333(16) yes
S2 C12 . 1.765(2) yes
S3 O5 . 1.4396(18) yes
S3 O6 . 1.4462(17) yes
S3 C21 . 1.773(2) yes
C1 C2 . 1.517(3) yes
C1 H11 . 1.000 no
C1 H12 . 1.000 no
C2 H21 . 1.000 no
C2 H22 . 1.000 no
C3 C4 . 1.386(3) yes
C3 C8 . 1.393(3) yes
C4 C5 . 1.386(3) yes
C4 H41 . 1.000 no
C5 C6 . 1.388(4) yes
C5 H51 . 1.000 no
C6 C7 . 1.392(4) yes
C6 C9 . 1.506(4) yes
C7 C8 . 1.380(3) yes
C7 H71 . 1.000 no
C8 H81 . 1.000 no
C9 H91 . 1.000 no
C9 H92 . 1.000 no
C9 H93 . 1.000 no
C10 C11 . 1.517(3) yes
C10 H101 . 1.000 no
C10 H102 . 1.000 no
C11 H111 . 1.000 no
C11 H112 . 1.000 no
C12 C13 . 1.389(3) yes
C12 C17 . 1.383(3) yes
C13 C14 . 1.386(4) yes
C13 H131 . 1.000 no
C14 C15 . 1.382(4) yes
C14 H141 . 1.000 no
C15 C16 . 1.383(4) yes
C15 C18 . 1.513(4) yes
C16 C17 . 1.381(3) yes
C16 H161 . 1.000 no
C17 H171 . 1.000 no
C18 H181 . 1.000 no
C18 H182 . 1.000 no
C18 H183 . 1.000 no
C19 C20 . 1.512(3) yes
C19 H191 . 1.000 no
C19 H192 . 1.000 no
C20 H201 . 1.000 no
C20 H202 . 1.000 no
C21 C22 . 1.391(3) yes
C21 C26 . 1.380(3) yes
C22 C23 . 1.390(4) yes
C22 H221 . 1.000 no
C23 C24 . 1.375(4) yes
C23 H231 . 1.000 no
C24 C25 . 1.404(4) yes
C24 C27 . 1.507(4) yes
C25 C26 . 1.386(3) yes
C25 H251 . 1.000 no
C26 H261 . 1.000 no
C27 H271 . 1.000 no
C27 H272 . 1.000 no
C27 H273 . 1.000 no
C28 H281 . 1.000 no
C28 H282 . 1.000 no
C29 H291 . 1.000 no
C29 H292 . 1.000 no
C29 H293 . 1.000 no
C30 H301 . 1.000 no
C30 H302 . 1.000 no
C30 H303 . 1.000 no
C31 H311 . 1.000 no
C31 H312 . 1.000 no
C31 H313 . 1.000 no
C101 C102 . 1.483(7) yes
C101 C106 . 1.374(7) yes
C101 H1011 . 1.000 no
C102 C103 . 1.340(6) yes
C102 H1021 . 1.000 no
C103 C104 . 1.370(6) yes
C103 H1031 . 1.000 no
C104 C105 . 1.326(6) yes
C104 H1041 . 1.000 no
C105 C106 . 1.325(7) yes
C105 H1051 . 1.000 no
C106 H1061 . 1.000 no
