#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/30/4343054.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_4343054
loop_
_publ_author_name
'Daigle, Maxime'
'Bi, Wenhua'
'Légaré, Marc-André'
'Morin, Jean-François'
'Fontaine, Frédéric-Georges'
_publ_section_title
;
 Synthesis of Carboxylate Cp*Zr(IV) Species: Toward the Formation of Novel
 Metallocavitands.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5547
_journal_page_last               5555
_journal_paper_doi               10.1021/acs.inorgchem.5b00634
_journal_volume                  54
_journal_year                    2015
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C27 H35 Cl O2 Zr'
_chemical_formula_sum            'C27 H35 Cl O2 Zr'
_chemical_formula_weight         518.22
_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
_cell_angle_beta                 112.570(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0556(7)
_cell_length_b                   9.8671(5)
_cell_length_c                   17.9498(9)
_cell_measurement_reflns_used    34290
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.20
_cell_measurement_theta_min      2.67
_cell_volume                     2462.3(2)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2  (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45592
_diffrn_reflns_theta_full        69.54
_diffrn_reflns_theta_max         69.54
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.6807
_exptl_absorpt_correction_T_min  0.5173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+20.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                4395
_reflns_number_total             4565
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic5b00634_si_002.cif
_cod_data_source_block           fred36(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343054--4343060.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4343054
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1790(5) 0.0436(7) 0.6660(4) 0.0344(13) Uani 1 1 d U A .
C2 C 0.2459(5) 0.0941(6) 0.6354(4) 0.0328(13) Uani 1 1 d U A .
C3 C 0.3371(5) 0.0411(6) 0.6820(4) 0.0329(13) Uani 1 1 d U A .
C4 C 0.3275(5) -0.0421(6) 0.7424(4) 0.0319(12) Uani 1 1 d U A .
C5 C 0.2292(5) -0.0445(7) 0.7310(4) 0.0342(13) Uani 1 1 d U A .
C6 C 0.0719(5) 0.0634(9) 0.6279(6) 0.057(2) Uani 1 1 d U . .
H6A H 0.0571 0.1603 0.6268 0.085 Uiso 1 1 calc R . .
H6B H 0.0414 0.0151 0.6595 0.085 Uiso 1 1 calc R . .
H6C H 0.0475 0.0279 0.5727 0.085 Uiso 1 1 calc R . .
C7 C 0.2229(7) 0.1772(8) 0.5603(4) 0.053(2) Uani 1 1 d U . .
H7A H 0.2257 0.1196 0.5168 0.079 Uiso 1 1 calc R . .
H7B H 0.2699 0.2508 0.5707 0.079 Uiso 1 1 calc R . .
H7C H 0.1582 0.2156 0.5444 0.079 Uiso 1 1 calc R . .
C8 C 0.4250(6) 0.0594(8) 0.6636(5) 0.0514(19) Uani 1 1 d U . .
H8A H 0.4812 0.0250 0.7087 0.077 Uiso 1 1 calc R . .
H8B H 0.4340 0.1560 0.6557 0.077 Uiso 1 1 calc R . .
H8C H 0.4175 0.0094 0.6144 0.077 Uiso 1 1 calc R . .
C9 C 0.4052(6) -0.1313(8) 0.7998(5) 0.054(2) Uani 1 1 d U . .
H9A H 0.4669 -0.1093 0.7963 0.081 Uiso 1 1 calc R . .
H9B H 0.3894 -0.2266 0.7853 0.081 Uiso 1 1 calc R . .
H9C H 0.4095 -0.1159 0.8550 0.081 Uiso 1 1 calc R . .
C10 C 0.1848(3) -0.1504(4) 0.7631(2) 0.058(2) Uani 1 1 d U . .
H10A H 0.1530 -0.1084 0.7958 0.087 Uiso 1 1 calc R . .
H10B H 0.2345 -0.2131 0.7966 0.087 Uiso 1 1 calc R . .
H10C H 0.1372 -0.2003 0.7182 0.087 Uiso 1 1 calc R . .
C11 C 0.2445(3) 0.1423(4) 0.8977(2) 0.047(3) Uani 0.50 1 d PRU A 1
C12 C 0.1700(3) 0.2297(4) 0.8488(2) 0.035(2) Uani 0.50 1 d PRU A 1
C13 C 0.2107(3) 0.3594(4) 0.8486(2) 0.029(2) Uani 0.50 1 d PRU A 1
C14 C 0.3104(3) 0.3523(4) 0.8974(2) 0.041(2) Uani 0.50 1 d PRU A 1
C15 C 0.3313(3) 0.2181(4) 0.9277(2) 0.045(3) Uani 0.50 1 d PRU A 1
C16 C 0.2335(3) -0.0052(4) 0.9147(2) 0.100(6) Uani 0.50 1 d PRU A 1
H16A H 0.2731 -0.0608 0.8943 0.151 Uiso 0.50 1 calc PR B 1
H16B H 0.1659 -0.0317 0.8879 0.151 Uiso 0.50 1 calc PR C 1
H16C H 0.2542 -0.0187 0.9730 0.151 Uiso 0.50 1 calc PR D 1
C17 C 0.0658(3) 0.1913(4) 0.8047(2) 0.060(4) Uani 0.50 1 d PRU A 1
H17A H 0.0254 0.2483 0.8237 0.090 Uiso 0.50 1 calc PR E 1
H17B H 0.0567 0.0959 0.8153 0.090 Uiso 0.50 1 calc PR F 1
H17C H 0.0475 0.2049 0.7467 0.090 Uiso 0.50 1 calc PR G 1
C18 C 0.1574(3) 0.4832(4) 0.8043(2) 0.051(3) Uani 0.50 1 d PRU A 1
H18A H 0.1164 0.4584 0.7489 0.076 Uiso 0.50 1 calc PR H 1
H18B H 0.2037 0.5524 0.8035 0.076 Uiso 0.50 1 calc PR I 1
H18C H 0.1174 0.5192 0.8319 0.076 Uiso 0.50 1 calc PR J 1
C19 C 0.3817(3) 0.4671(4) 0.9140(2) 0.058(4) Uani 0.50 1 d PRU A 1
H19A H 0.4428 0.4401 0.9566 0.087 Uiso 0.50 1 calc PR K 1
H19B H 0.3564 0.5471 0.9316 0.087 Uiso 0.50 1 calc PR L 1
H19C H 0.3923 0.4887 0.8648 0.087 Uiso 0.50 1 calc PR M 1
C20 C 0.4287(3) 0.1653(4) 0.9823(2) 0.087(5) Uani 0.50 1 d PRU A 1
H20A H 0.4787 0.2289 0.9823 0.130 Uiso 0.50 1 calc PR N 1
H20B H 0.4400 0.0768 0.9627 0.130 Uiso 0.50 1 calc PR O 1
H20C H 0.4308 0.1558 1.0372 0.130 Uiso 0.50 1 calc PR P 1
C21 C 0.3620(3) 0.2746(4) 0.9291(2) 0.052(3) Uani 0.50 1 d PRU A 2
C22 C 0.3133(3) 0.1511(4) 0.9282(2) 0.050(3) Uani 0.50 1 d PRU A 2
C23 C 0.2138(3) 0.1717(4) 0.8824(2) 0.054(3) Uani 0.50 1 d PRU A 2
C24 C 0.2010(3) 0.3080(4) 0.8549(2) 0.052(3) Uani 0.50 1 d PRU A 2
C25 C 0.2926(3) 0.3716(4) 0.8837(2) 0.052(3) Uani 0.50 1 d PRU A 2
C26 C 0.4688(3) 0.2987(4) 0.9708(2) 0.107(7) Uani 0.50 1 d PRU A 2
H26A H 0.4997 0.2171 1.0006 0.160 Uiso 0.50 1 calc PR Q 2
H26B H 0.4802 0.3749 1.0084 0.160 Uiso 0.50 1 calc PR R 2
H26C H 0.4959 0.3198 0.9305 0.160 Uiso 0.50 1 calc PR S 2
C27 C 0.3592(3) 0.0207(4) 0.9689(2) 0.089(6) Uani 0.50 1 d PRU A 2
H27A H 0.3105 -0.0511 0.9549 0.133 Uiso 0.50 1 calc PR T 2
H27B H 0.3864 0.0337 1.0275 0.133 Uiso 0.50 1 calc PR U 2
H27C H 0.4105 -0.0051 0.9507 0.133 Uiso 0.50 1 calc PR V 2
C28 C 0.1354(3) 0.0670(4) 0.8658(2) 0.096(6) Uani 0.50 1 d PRU A 2
H28A H 0.0949 0.0905 0.8956 0.145 Uiso 0.50 1 calc PR W 2
H28B H 0.1644 -0.0223 0.8831 0.145 Uiso 0.50 1 calc PR X 2
H28C H 0.0959 0.0650 0.8078 0.145 Uiso 0.50 1 calc PR Y 2
C29 C 0.1066(3) 0.3737(4) 0.8039(2) 0.090(5) Uani 0.50 1 d PRU A 2
H29A H 0.0535 0.3130 0.8000 0.135 Uiso 0.50 1 calc PR Z 2
H29B H 0.1053 0.3914 0.7498 0.135 Uiso 0.50 1 calc PR A 2
H29C H 0.0998 0.4593 0.8289 0.135 Uiso 0.50 1 calc PR B 2
C30 C 0.3127(3) 0.5169(4) 0.8689(2) 0.090(6) Uani 0.50 1 d PRU A 2
H30A H 0.2618 0.5496 0.8193 0.136 Uiso 0.50 1 calc PR C 2
H30B H 0.3748 0.5222 0.8632 0.136 Uiso 0.50 1 calc PR D 2
H30C H 0.3146 0.5731 0.9144 0.136 Uiso 0.50 1 calc PR E 2
C31 C 0.2383(5) 0.4146(6) 0.6802(4) 0.0320(12) Uani 1 1 d U . .
C32 C 0.2108(5) 0.5391(6) 0.6295(4) 0.0334(13) Uani 1 1 d U . .
C33 C 0.1136(5) 0.5689(7) 0.5867(4) 0.0404(15) Uani 1 1 d U . .
H33 H 0.0653 0.5097 0.5896 0.048 Uiso 1 1 calc R . .
C34 C 0.0884(6) 0.6843(8) 0.5405(5) 0.0493(17) Uani 1 1 d U . .
H34 H 0.0226 0.7062 0.5121 0.059 Uiso 1 1 calc R . .
C35 C 0.1590(6) 0.7678(8) 0.5357(5) 0.0469(16) Uani 1 1 d U . .
H35 H 0.1412 0.8462 0.5025 0.056 Uiso 1 1 calc R . .
C36 C 0.2545(5) 0.7404(7) 0.5777(4) 0.0420(15) Uani 1 1 d U . .
H36 H 0.3023 0.8006 0.5748 0.050 Uiso 1 1 calc R . .
C37 C 0.2810(5) 0.6236(7) 0.6249(4) 0.0366(14) Uani 1 1 d U . .
H37 H 0.3470 0.6027 0.6535 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.47042(12) 0.20175(18) 0.83410(11) 0.0453(4) Uani 1 1 d . A .
O1 O 0.3258(3) 0.3849(5) 0.7190(3) 0.0367(10) Uani 1 1 d U A .
O2 O 0.1751(3) 0.3350(4) 0.6858(3) 0.0325(9) Uani 1 1 d U A .
Zr1 Zr 0.29095(3) 0.19813(5) 0.77518(3) 0.0277(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C2 C1 C5 107.5(6) y
C2 C1 C6 125.3(7) y
C5 C1 C6 126.5(7) y
C2 C1 ZR1 74.2(4) y
C5 C1 ZR1 75.4(4) y
C6 C1 ZR1 123.4(5) y
C3 C2 C1 108.5(6) y
C3 C2 C7 125.0(7) y
C1 C2 C7 126.2(7) y
C3 C2 ZR1 74.6(4) y
C1 C2 ZR1 73.7(4) y
C7 C2 ZR1 123.1(5) y
C2 C3 C4 108.0(6) y
C2 C3 C8 124.7(7) y
C4 C3 C8 127.0(6) y
C2 C3 ZR1 73.5(4) y
C4 C3 ZR1 73.5(4) y
C8 C3 ZR1 123.8(5) y
C3 C4 C5 108.0(6) y
C3 C4 C9 125.6(6) y
C5 C4 C9 125.7(7) y
C3 C4 ZR1 74.5(4) y
C5 C4 ZR1 75.1(4) y
C9 C4 ZR1 124.3(5) y
C4 C5 C1 107.9(6) y
C4 C5 C10 124.2(6) y
C1 C5 C10 125.3(6) y
C4 C5 ZR1 72.9(4) y
C1 C5 ZR1 72.5(4) y
C10 C5 ZR1 134.6(4) y
C1 C6 H6A 109.5 ?
C1 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C1 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
C2 C7 H7A 109.5 ?
C2 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C2 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
C3 C8 H8A 109.5 ?
C3 C8 H8B 109.5 ?
H8A C8 H8B 109.5 ?
C3 C8 H8C 109.5 ?
H8A C8 H8C 109.5 ?
H8B C8 H8C 109.5 ?
C4 C9 H9A 109.5 ?
C4 C9 H9B 109.5 ?
H9A C9 H9B 109.5 ?
C4 C9 H9C 109.5 ?
H9A C9 H9C 109.5 ?
H9B C9 H9C 109.5 ?
C5 C10 H10A 109.5 ?
C5 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C5 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C15 C11 C12 108.0 y
C15 C11 C16 126.0 y
C12 C11 C16 126.0 y
C15 C11 ZR1 72.76(8) y
C12 C11 ZR1 75.81(9) y
C16 C11 ZR1 117.42(8) y
C11 C12 C13 108.0 y
C11 C12 C17 126.0 y
C13 C12 C17 126.0 y
C11 C12 ZR1 72.84(9) y
C13 C12 ZR1 74.01(8) y
C17 C12 ZR1 119.04(8) y
C14 C13 C12 108.0 y
C14 C13 C18 126.0 y
C12 C13 C18 126.0 y
C14 C13 ZR1 72.50(8) y
C12 C13 ZR1 74.81(8) y
C18 C13 ZR1 118.60(8) y
C13 C14 C15 108.0 y
C13 C14 C19 126.0 y
C15 C14 C19 126.0 y
C13 C14 ZR1 75.99(9) y
C15 C14 ZR1 73.36(9) y
C19 C14 ZR1 116.71(8) y
C11 C15 C14 108.0 y
C11 C15 C20 126.0 y
C14 C15 C20 126.0 y
C11 C15 ZR1 75.44(9) y
C14 C15 ZR1 74.72(9) y
C20 C15 ZR1 115.97(9) y
C11 C16 H16A 109.5 ?
C11 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C11 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C12 C17 H17A 109.5 ?
C12 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C12 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C13 C18 H18A 109.5 ?
C13 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C13 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C14 C19 H19A 109.5 ?
C14 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C14 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C15 C20 H20A 109.5 ?
C15 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C15 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
C25 C21 C22 108.0 y
C25 C21 C26 126.0 y
C22 C21 C26 126.0 y
C25 C21 ZR1 71.47(9) y
C22 C21 ZR1 75.22(8) y
C26 C21 ZR1 119.17(8) y
C23 C22 C21 108.0 y
C23 C22 C27 126.0 y
C21 C22 C27 126.0 y
C23 C22 ZR1 72.02(8) y
C21 C22 ZR1 73.92(8) y
C27 C22 ZR1 119.88(8) y
C22 C23 C24 108.0 y
C22 C23 C28 126.0 y
C24 C23 C28 126.0 y
C22 C23 ZR1 76.87(9) y
C24 C23 ZR1 71.88(9) y
C28 C23 ZR1 117.25(8) y
C25 C24 C23 108.0 y
C25 C24 C29 126.0 y
C23 C24 C29 126.0 y
C25 C24 ZR1 75.10(9) y
C23 C24 ZR1 76.27(9) y
C29 C24 ZR1 114.87(9) y
C24 C25 C21 108.0 y
C24 C25 C30 126.0 y
C21 C25 C30 126.0 y
C24 C25 ZR1 72.86(8) y
C21 C25 ZR1 77.17(9) y
C30 C25 ZR1 116.08(8) y
C21 C26 H26A 109.5 ?
C21 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C21 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C22 C27 H27A 109.5 ?
C22 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C22 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C23 C28 H28A 109.5 ?
C23 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C23 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C24 C29 H29A 109.5 ?
C24 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
C24 C29 H29C 109.5 ?
H29A C29 H29C 109.5 ?
H29B C29 H29C 109.5 ?
C25 C30 H30A 109.5 ?
C25 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C25 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
O1 C31 O2 117.9(6) y
O1 C31 C32 120.9(6) y
O2 C31 C32 121.2(6) y
O1 C31 ZR1 58.0(3) y
O2 C31 ZR1 59.9(3) y
C32 C31 ZR1 178.0(5) y
C37 C32 C33 120.5(6) y
C37 C32 C31 119.8(6) y
C33 C32 C31 119.7(6) y
C34 C33 C32 119.6(7) y
C34 C33 H33 120.2 ?
C32 C33 H33 120.2 ?
C35 C34 C33 119.6(7) y
C35 C34 H34 120.2 ?
C33 C34 H34 120.2 ?
C36 C35 C34 121.3(7) y
C36 C35 H35 119.3 ?
C34 C35 H35 119.3 ?
C35 C36 C37 119.6(7) y
C35 C36 H36 120.2 ?
C37 C36 H36 120.2 ?
C32 C37 C36 119.4(7) y
C32 C37 H37 120.3 ?
C36 C37 H37 120.3 ?
C31 O1 ZR1 93.6(4) y
C31 O2 ZR1 91.6(4) y
O1 ZR1 O2 56.86(16) y
O1 ZR1 CL1 77.17(12) y
O2 ZR1 CL1 134.03(12) y
O1 ZR1 C1 110.15(19) y
O2 ZR1 C1 73.36(19) y
CL1 ZR1 C1 128.66(15) y
O1 ZR1 C2 84.77(19) y
O2 ZR1 C2 72.89(19) y
CL1 ZR1 C2 104.98(15) y
C1 ZR1 C2 32.2(2) y
O1 ZR1 C4 123.22(19) y
O2 ZR1 C4 123.86(18) y
CL1 ZR1 C4 79.45(15) y
C1 ZR1 C4 53.4(2) y
C2 ZR1 C4 53.1(2) y
O1 ZR1 C24 99.64(15) y
O2 ZR1 C24 73.68(14) y
CL1 ZR1 C24 118.46(10) y
C1 ZR1 C24 110.38(17) y
C2 ZR1 C24 136.30(17) y
C4 ZR1 C24 136.85(18) y
O1 ZR1 C3 92.0(2) y
O2 ZR1 C3 102.86(19) y
CL1 ZR1 C3 76.38(15) y
C1 ZR1 C3 53.2(2) y
C2 ZR1 C3 31.9(2) y
C4 ZR1 C3 32.0(2) y
C24 ZR1 C3 162.80(17) y
O1 ZR1 C15 114.32(15) y
O2 ZR1 C15 120.22(14) y
CL1 ZR1 C15 76.87(10) y
C1 ZR1 C15 132.95(18) y
C2 ZR1 C15 160.46(17) y
C4 ZR1 C15 109.40(17) y
C24 ZR1 C15 48.12(6) y
C3 ZR1 C15 136.68(17) y
O1 ZR1 C5 137.58(19) y
O2 ZR1 C5 104.05(19) y
CL1 ZR1 C5 110.31(16) y
C1 ZR1 C5 32.1(2) y
C2 ZR1 C5 52.8(2) y
C4 ZR1 C5 32.0(2) y
C24 ZR1 C5 111.09(17) y
C3 ZR1 C5 52.7(2) y
C15 ZR1 C5 107.96(17) y
O1 ZR1 C25 81.91(15) y
O2 ZR1 C25 85.56(14) y
CL1 ZR1 C25 88.59(10) y
C1 ZR1 C25 142.09(17) y
C2 ZR1 C25 158.37(17) y
C4 ZR1 C25 147.94(17) y
C24 ZR1 C25 32.0 y
C3 ZR1 C25 164.73(17) y
C15 ZR1 C25 38.6 y
C5 ZR1 C25 138.07(17) y
O1 ZR1 C14 85.90(15) y
O2 ZR1 C14 93.16(14) y
CL1 ZR1 C14 83.14(10) y
C1 ZR1 C14 146.10(17) y
C2 ZR1 C14 165.91(17) y
C4 ZR1 C14 140.86(17) y
C24 ZR1 C14 35.9 y
C3 ZR1 C14 159.35(17) y
C15 ZR1 C14 31.9 y
C5 ZR1 C14 135.67(17) y
C25 ZR1 C14 7.6 y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 1.412(9) y
C1 C5 1.418(9) y
C1 C6 1.502(9) y
C1 Zr1 2.544(6) y
C2 C3 1.407(9) y
C2 C7 1.500(10) y
C2 Zr1 2.551(6) y
C3 C4 1.412(9) y
C3 C8 1.492(9) y
C3 Zr1 2.564(6) y
C4 C5 1.413(9) y
C4 C9 1.509(9) y
C4 Zr1 2.552(6) y
C5 C10 1.473(8) y
C5 Zr1 2.581(6) y
C6 H6a 0.9800 ?
C6 H6b 0.9800 ?
C6 H6c 0.9800 ?
C7 H7a 0.9800 ?
C7 H7b 0.9800 ?
C7 H7c 0.9800 ?
C8 H8a 0.9800 ?
C8 H8b 0.9800 ?
C8 H8c 0.9800 ?
C9 H9a 0.9800 ?
C9 H9b 0.9800 ?
C9 H9c 0.9800 ?
C10 H10a 0.9800 ?
C10 H10b 0.9800 ?
C10 H10c 0.9800 ?
C11 C15 1.4200 y
C11 C12 1.4200 y
C11 C16 1.5095 y
C11 Zr1 2.608(3) y
C12 C13 1.4200 y
C12 C17 1.5094 y
C12 Zr1 2.647(3) y
C13 C14 1.4200 y
C13 C18 1.5094 y
C13 Zr1 2.636(3) y
C14 C15 1.4200 y
C14 C19 1.5094 y
C14 Zr1 2.591(3) y
C15 C20 1.5094 y
C15 Zr1 2.574(3) y
C16 H16a 0.9800 ?
C16 H16b 0.9800 ?
C16 H16c 0.9800 ?
C17 H17a 0.9800 ?
C17 H17b 0.9800 ?
C17 H17c 0.9800 ?
C18 H18a 0.9800 ?
C18 H18b 0.9800 ?
C18 H18c 0.9800 ?
C19 H19a 0.9800 ?
C19 H19b 0.9800 ?
C19 H19c 0.9800 ?
C20 H20a 0.9800 ?
C20 H20b 0.9800 ?
C20 H20c 0.9800 ?
C21 C25 1.4200 y
C21 C22 1.4200 y
C21 C26 1.5094 y
C21 Zr1 2.660(3) y
C22 C23 1.4200 y
C22 C27 1.5095 y
C22 Zr1 2.677(3) y
C23 C24 1.4200 y
C23 C28 1.5094 y
C23 Zr1 2.614(3) y
C24 C25 1.4200 y
C24 C29 1.5094 y
C24 Zr1 2.558(3) y
C25 C30 1.5095 y
C25 Zr1 2.587(3) y
C26 H26a 0.9800 ?
C26 H26b 0.9800 ?
C26 H26c 0.9800 ?
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 O1 1.265(8) y
C31 O2 1.268(8) y
C31 C32 1.491(9) y
C31 Zr1 2.657(6) y
C32 C37 1.373(9) y
C32 C33 1.398(9) y
C33 C34 1.373(10) y
C33 H33 0.9500 ?
C34 C35 1.373(11) y
C34 H34 0.9500 ?
C35 C36 1.370(11) y
C35 H35 0.9500 ?
C36 C37 1.394(10) y
C36 H36 0.9500 ?
C37 H37 0.9500 ?
Cl1 Zr1 2.4954(17) y
O1 Zr1 2.257(4) y
O2 Zr1 2.300(4) y
