#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/34/4083443.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_4083443
loop_
_publ_author_name
'Marquet, Nicolas'
'Kirillov, Evgueni'
'Roisnel, Thierry'
'Razavi, Abbas'
'Carpentier, Jean-François'
_publ_section_title
;
 Group 4 Metal Complexes of Fluorous (Di)Alkoxide-(Di)Imino Ligands:
 Synthesis, Structure, Olefin Polymerization Catalysis, and Decomposition
 Pathways
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              606
_journal_paper_doi               10.1021/om8009409
_journal_volume                  28
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H38 F12 N2 O2 Zr, 1.5(C7 H8)'
_chemical_formula_sum            'C58.5 H50 F12 N2 O2 Zr'
_chemical_formula_weight         1132.23
_chemical_name_systematic
;
 ?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-11-13T16:13:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.3176(4)
_cell_angle_beta                 96.7064(5)
_cell_angle_gamma                100.2415(5)
_cell_formula_units_Z            2
_cell_length_a                   9.12390(8)
_cell_length_b                   11.97510(10)
_cell_length_c                   24.35250(16)
_cell_measurement_reflns_used    1864
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.55
_cell_measurement_wavelength     0.71073
_cell_volume                     2577.04(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_av_unetI/netI     0.1734
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22178
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.035
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         11757
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1043P)²+1.6128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2043
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                6543
_reflns_number_total             11757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            complex7b_NM22_APEX_100K_archive1.cif
_cod_data_source_block           job
_cod_original_cell_volume        2577.04(7)
_cod_original_formula_sum        'C58.50 H50 F12 N2 O2 Zr'
_cod_database_code               4083443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.97783(7) 0.41456(5) 0.24443(2) 0.01409(17) Uani 1 d . . .
C11 C 0.7770(7) 0.3245(6) 0.2828(2) 0.0192(14) Uani 1 d . . .
H11A H 0.6814 0.3299 0.2603 0.023 Uiso 1 calc R . .
H11B H 0.7812 0.2425 0.2829 0.023 Uiso 1 calc R . .
C12 C 0.7834(6) 0.3806(5) 0.3411(2) 0.0152(13) Uani 1 d . . .
C13 C 0.8166(7) 0.3258(6) 0.3875(2) 0.0181(13) Uani 1 d . . .
H13 H 0.8264 0.2478 0.3822 0.022 Uiso 1 calc R . .
C14 C 0.8356(7) 0.3833(6) 0.4415(3) 0.0243(15) Uani 1 d . . .
H14 H 0.8624 0.3451 0.4722 0.029 Uiso 1 calc R . .
C15 C 0.8159(7) 0.4950(6) 0.4509(2) 0.0207(14) Uani 1 d . . .
H15 H 0.8291 0.534 0.4877 0.025 Uiso 1 calc R . .
C16 C 0.7763(7) 0.5494(6) 0.4053(3) 0.0235(15) Uani 1 d . . .
H16 H 0.7581 0.6251 0.4112 0.028 Uiso 1 calc R . .
C17 C 0.7632(7) 0.4934(6) 0.3509(3) 0.0206(14) Uani 1 d . . .
H17 H 0.7403 0.5329 0.3202 0.025 Uiso 1 calc R . .
N21 N 1.1206(5) 0.3366(4) 0.3183(2) 0.0163(11) Uani 1 d . . .
C22 C 1.1608(8) 0.2267(5) 0.3028(2) 0.0221(15) Uani 1 d . . .
C23 C 1.0510(8) 0.1293(5) 0.2880(2) 0.0213(14) Uani 1 d . . .
H23 H 0.948 0.1325 0.289 0.026 Uiso 1 calc R . .
C24 C 1.0943(9) 0.0260(6) 0.2717(3) 0.0332(18) Uani 1 d . . .
H24 H 1.0204 -0.0422 0.262 0.04 Uiso 1 calc R . .
C25 C 1.2443(9) 0.0223(6) 0.2696(3) 0.0326(17) Uani 1 d . . .
H25 H 1.2724 -0.0483 0.2579 0.039 Uiso 1 calc R . .
C26 C 1.3540(9) 0.1208(6) 0.2845(3) 0.0278(16) Uani 1 d . . .
H26 H 1.4571 0.1181 0.2835 0.033 Uiso 1 calc R . .
C27 C 1.3109(8) 0.2225(6) 0.3008(2) 0.0212(14) Uani 1 d . . .
H27 H 1.3849 0.2906 0.3107 0.025 Uiso 1 calc R . .
C31 C 1.1800(6) 0.3911(5) 0.3668(2) 0.0128(12) Uani 1 d . . .
C33 C 1.2531(7) 0.3355(5) 0.4113(2) 0.0131(12) Uani 1 d . . .
C34 C 1.1705(7) 0.2389(6) 0.4288(2) 0.0203(14) Uani 1 d . . .
H34 H 1.0719 0.2071 0.4104 0.024 Uiso 1 calc R . .
C35 C 1.2308(7) 0.1898(6) 0.4723(3) 0.0243(15) Uani 1 d . . .
H35 H 1.1736 0.1244 0.4838 0.029 Uiso 1 calc R . .
C36 C 1.3760(8) 0.2356(6) 0.4998(2) 0.0228(15) Uani 1 d . . .
H36 H 1.4171 0.2027 0.5304 0.027 Uiso 1 calc R . .
C37 C 1.4590(7) 0.3298(6) 0.4818(3) 0.0227(15) Uani 1 d . . .
H37 H 1.5592 0.3595 0.4992 0.027 Uiso 1 calc R . .
C38 C 1.1692(7) 0.5145(5) 0.3830(2) 0.0144(12) Uani 1 d . . .
H38A H 1.2398 0.5454 0.4176 0.017 Uiso 1 calc R . .
H38B H 1.0662 0.5172 0.3915 0.017 Uiso 1 calc R . .
O41 O 1.1221(5) 0.5507(4) 0.28733(16) 0.0186(10) Uani 1 d . . .
C42 C 1.2044(7) 0.5927(5) 0.3378(2) 0.0165(13) Uani 1 d . . .
C43 C 1.3717(7) 0.6087(6) 0.3303(3) 0.0209(14) Uani 1 d . . .
C44 C 1.1677(7) 0.7093(6) 0.3569(3) 0.0235(15) Uani 1 d . . .
C47 C 1.3975(7) 0.3812(5) 0.4386(2) 0.0194(14) Uani 1 d . . .
H47 H 1.454 0.4477 0.4277 0.023 Uiso 1 calc R . .
F41 F 1.4101(4) 0.5082(3) 0.31569(16) 0.0303(9) Uani 1 d . . .
F42 F 1.4631(4) 0.6567(4) 0.37732(15) 0.0332(10) Uani 1 d . . .
F43 F 1.4055(4) 0.6751(3) 0.29123(15) 0.0319(10) Uani 1 d . . .
F44 F 1.2373(5) 0.7550(4) 0.40854(17) 0.0446(12) Uani 1 d . . .
F45 F 1.2043(5) 0.7880(3) 0.32353(18) 0.0393(11) Uani 1 d . . .
F46 F 1.0210(5) 0.7016(3) 0.35931(19) 0.0382(11) Uani 1 d . . .
C61 C 1.1523(7) 0.3476(6) 0.1956(2) 0.0205(14) Uani 1 d . . .
H61A H 1.2519 0.3661 0.2191 0.025 Uiso 1 calc R . .
H61B H 1.1237 0.2633 0.1866 0.025 Uiso 1 calc R . .
C62 C 1.1627(7) 0.3997(6) 0.1431(2) 0.0220(14) Uani 1 d . . .
C63 C 1.2255(7) 0.5133(6) 0.1445(3) 0.0236(15) Uani 1 d . . .
H63 H 1.2659 0.5583 0.1794 0.028 Uiso 1 calc R . .
C64 C 1.2312(8) 0.5638(7) 0.0957(3) 0.0298(16) Uani 1 d . . .
H64 H 1.2757 0.6424 0.0977 0.036 Uiso 1 calc R . .
C65 C 1.1725(8) 0.5003(7) 0.0445(3) 0.0302(17) Uani 1 d . . .
H65 H 1.176 0.5352 0.0114 0.036 Uiso 1 calc R . .
C66 C 1.1095(8) 0.3873(7) 0.0418(3) 0.0312(18) Uani 1 d . . .
H66 H 1.0687 0.3435 0.0067 0.037 Uiso 1 calc R . .
C67 C 1.1049(7) 0.3358(6) 0.0902(3) 0.0251(15) Uani 1 d . . .
H67 H 1.0624 0.2568 0.0877 0.03 Uiso 1 calc R . .
N71 N 0.8091(5) 0.3192(4) 0.15829(19) 0.0154(11) Uani 1 d . . .
C72 C 0.7366(8) 0.2005(6) 0.1600(2) 0.0255(16) Uani 1 d . . .
C73 C 0.5821(9) 0.1770(7) 0.1616(3) 0.037(2) Uani 1 d . . .
H73 H 0.5243 0.2354 0.1597 0.045 Uiso 1 calc R . .
C74 C 0.5147(12) 0.0638(8) 0.1660(3) 0.059(3) Uani 1 d . . .
H74 H 0.4093 0.0453 0.1665 0.071 Uiso 1 calc R . .
C75 C 0.5992(17) -0.0213(8) 0.1697(3) 0.075(4) Uani 1 d . . .
H75 H 0.5528 -0.0975 0.1727 0.09 Uiso 1 calc R . .
C76 C 0.7519(16) 0.0071(7) 0.1688(3) 0.066(4) Uani 1 d . . .
H76 H 0.8113 -0.0501 0.1718 0.08 Uiso 1 calc R . .
C77 C 0.8207(10) 0.1181(6) 0.1636(3) 0.038(2) Uani 1 d . . .
H77 H 0.926 0.1362 0.1627 0.046 Uiso 1 calc R . .
C81 C 0.7653(7) 0.3685(5) 0.1165(2) 0.0160(13) Uani 1 d . . .
C82 C 0.6644(7) 0.3096(5) 0.0650(2) 0.0198(14) Uani 1 d . . .
C83 C 0.5425(7) 0.3536(6) 0.0443(2) 0.0233(15) Uani 1 d . . .
H83 H 0.5204 0.4207 0.0636 0.028 Uiso 1 calc R . .
C84 C 0.4509(8) 0.2992(7) -0.0052(3) 0.0332(18) Uani 1 d . . .
H84 H 0.3658 0.3285 -0.0191 0.04 Uiso 1 calc R . .
C85 C 0.4851(8) 0.2028(7) -0.0336(3) 0.0336(18) Uani 1 d . . .
H85 H 0.4226 0.1655 -0.0668 0.04 Uiso 1 calc R . .
C86 C 0.6078(8) 0.1611(6) -0.0141(3) 0.0307(17) Uani 1 d . . .
H86 H 0.6321 0.0966 -0.0348 0.037 Uiso 1 calc R . .
C87 C 0.6979(7) 0.2114(5) 0.0354(2) 0.0213(14) Uani 1 d . . .
H87 H 0.7813 0.1801 0.0491 0.026 Uiso 1 calc R . .
C88 C 0.8224(7) 0.4950(5) 0.1169(2) 0.0151(13) Uani 1 d . . .
H88A H 0.7662 0.5206 0.0849 0.018 Uiso 1 calc R . .
H88B H 0.9296 0.5069 0.1114 0.018 Uiso 1 calc R . .
O91 O 0.8692(5) 0.5338(3) 0.21763(16) 0.0175(9) Uani 1 d . . .
C92 C 0.8083(7) 0.5708(5) 0.1708(2) 0.0146(13) Uani 1 d . . .
C93 C 0.8951(8) 0.6925(6) 0.1684(3) 0.0245(15) Uani 1 d . . .
C94 C 0.6416(7) 0.5730(6) 0.1752(3) 0.0232(15) Uani 1 d . . .
F91 F 1.0406(5) 0.6966(3) 0.17209(18) 0.0369(10) Uani 1 d . . .
F92 F 0.8714(5) 0.7680(3) 0.20970(17) 0.0372(11) Uani 1 d . . .
F93 F 0.8518(5) 0.7326(3) 0.12062(16) 0.0380(11) Uani 1 d . . .
F94 F 0.6238(4) 0.6317(4) 0.22328(15) 0.0336(10) Uani 1 d . . .
F95 F 0.5777(4) 0.6201(4) 0.13393(15) 0.0344(10) Uani 1 d . . .
F96 F 0.5643(4) 0.4678(3) 0.17362(15) 0.0297(9) Uani 1 d . . .
C10A C 0.1101(17) 0.9761(13) 0.1073(6) 0.034(4) Uani 0.5 d P A 1
H10A H 0.2115 1.0225 0.1181 0.051 Uiso 0.5 calc PR A 1
H10B H 0.1137 0.8953 0.1093 0.051 Uiso 0.5 calc PR A 1
H10C H 0.0432 1.001 0.1328 0.051 Uiso 0.5 calc PR A 1
C11A C 0.0574(11) 0.9893(7) 0.0542(3) 0.043(2) Uani 0.5 d P A 1
C12A C -0.0850(10) 0.9306(7) 0.0310(4) 0.046(2) Uani 0.5 d P . 1
H12A H -0.1433 0.8827 0.0522 0.055 Uiso 0.5 calc PR . 1
C13A C 0.1429(10) 1.0591(7) 0.0227(4) 0.044(2) Uani 0.5 d P . 1
H13A H 0.2409 1.0995 0.0382 0.053 Uiso 0.5 calc PR . 1
C11B C 0.0574(11) 0.9893(7) 0.0542(3) 0.043(2) Uani 0.5 d P B 2
H11C H 0.0965 0.9822 0.0913 0.051 Uiso 0.5 calc PR B 2
C12B C -0.0850(10) 0.9306(7) 0.0310(4) 0.046(2) Uani 0.5 d P . 2
H12B H -0.1433 0.8827 0.0522 0.055 Uiso 0.5 calc PR . 2
C13B C 0.1429(10) 1.0591(7) 0.0227(4) 0.044(2) Uani 0.5 d P . 2
H13B H 0.2409 1.0995 0.0382 0.053 Uiso 0.5 calc PR . 2
C201 C 1.7572(9) 0.8637(7) 0.3228(3) 0.042(2) Uani 1 d . . .
H20A H 1.8639 0.8586 0.3274 0.062 Uiso 1 calc R . .
H20B H 1.732 0.8951 0.2881 0.062 Uiso 1 calc R . .
H20C H 1.6957 0.7871 0.321 0.062 Uiso 1 calc R . .
C202 C 1.7267(8) 0.9407(6) 0.3715(3) 0.0285(16) Uani 1 d . . .
C203 C 1.8423(8) 0.9932(6) 0.4141(3) 0.0310(17) Uani 1 d . . .
H203 H 1.9418 0.981 0.4123 0.037 Uiso 1 calc R . .
C204 C 1.8117(8) 1.0639(6) 0.4595(3) 0.0291(16) Uani 1 d . . .
H204 H 1.8904 1.0987 0.4886 0.035 Uiso 1 calc R . .
C205 C 1.6693(9) 1.0831(6) 0.4619(3) 0.0311(17) Uani 1 d . . .
H205 H 1.6494 1.131 0.4928 0.037 Uiso 1 calc R . .
C206 C 1.5540(9) 1.0330(6) 0.4197(3) 0.0353(18) Uani 1 d . . .
H206 H 1.4551 1.0468 0.4213 0.042 Uiso 1 calc R . .
C207 C 1.5839(9) 0.9631(6) 0.3753(3) 0.0315(17) Uani 1 d . . .
H207 H 1.5042 0.929 0.3464 0.038 Uiso 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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_site_symmetry_1
O91 Zr1 O41 83.31(16) .
O91 Zr1 C61 121.2(2) .
O41 Zr1 C61 95.4(2) .
O91 Zr1 C11 93.9(2) .
O41 Zr1 C11 120.89(19) .
C61 Zr1 C11 132.9(2) .
O91 Zr1 N21 151.67(16) .
O41 Zr1 N21 75.17(16) .
C61 Zr1 N21 79.63(19) .
C11 Zr1 N21 81.91(19) .
O91 Zr1 N71 74.33(16) .
O41 Zr1 N71 150.80(17) .
C61 Zr1 N71 80.90(19) .
C11 Zr1 N71 79.83(18) .
N21 Zr1 N71 131.52(16) .
C12 C11 Zr1 109.0(4) .
C12 C11 H11A 109.9 .
Zr1 C11 H11A 109.9 .
C12 C11 H11B 109.9 .
Zr1 C11 H11B 109.9 .
H11A C11 H11B 108.3 .
C17 C12 C13 117.5(5) .
C17 C12 C11 120.2(5) .
C13 C12 C11 122.3(6) .
C14 C13 C12 121.3(6) .
C14 C13 H13 119.4 .
C12 C13 H13 119.4 .
C15 C14 C13 120.8(6) .
C15 C14 H14 119.6 .
C13 C14 H14 119.6 .
C14 C15 C16 118.8(6) .
C14 C15 H15 120.6 .
C16 C15 H15 120.6 .
C15 C16 C17 120.5(6) .
C15 C16 H16 119.7 .
C17 C16 H16 119.7 .
C12 C17 C16 121.0(6) .
C12 C17 H17 119.5 .
C16 C17 H17 119.5 .
C31 N21 C22 117.0(5) .
C31 N21 Zr1 125.8(4) .
C22 N21 Zr1 116.5(3) .
C23 C22 C27 120.8(6) .
C23 C22 N21 120.5(6) .
C27 C22 N21 118.7(6) .
C22 C23 C24 118.6(7) .
C22 C23 H23 120.7 .
C24 C23 H23 120.7 .
C25 C24 C23 120.4(7) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 120.6(7) .
C24 C25 H25 119.7 .
C26 C25 H25 119.7 .
C27 C26 C25 118.9(7) .
C27 C26 H26 120.6 .
C25 C26 H26 120.6 .
C26 C27 C22 120.8(7) .
C26 C27 H27 119.6 .
C22 C27 H27 119.6 .
N21 C31 C33 122.9(5) .
N21 C31 C38 121.3(5) .
C33 C31 C38 115.7(5) .
C47 C33 C34 119.1(5) .
C47 C33 C31 121.9(5) .
C34 C33 C31 118.9(5) .
C35 C34 C33 120.6(6) .
C35 C34 H34 119.7 .
C33 C34 H34 119.7 .
C34 C35 C36 120.4(6) .
C34 C35 H35 119.8 .
C36 C35 H35 119.8 .
C37 C36 C35 119.0(6) .
C37 C36 H36 120.5 .
C35 C36 H36 120.5 .
C36 C37 C47 120.8(6) .
C36 C37 H37 119.6 .
C47 C37 H37 119.6 .
C31 C38 C42 114.2(5) .
C31 C38 H38A 108.7 .
C42 C38 H38A 108.7 .
C31 C38 H38B 108.7 .
C42 C38 H38B 108.7 .
H38A C38 H38B 107.6 .
C42 O41 Zr1 143.8(4) .
O41 C42 C44 108.5(5) .
O41 C42 C43 107.7(5) .
C44 C42 C43 109.0(5) .
O41 C42 C38 112.7(5) .
C44 C42 C38 107.8(5) .
C43 C42 C38 111.0(5) .
F43 C43 F41 107.6(5) .
F43 C43 F42 106.7(5) .
F41 C43 F42 106.3(5) .
F43 C43 C42 112.5(5) .
F41 C43 C42 111.0(5) .
F42 C43 C42 112.5(5) .
F46 C44 F45 106.2(5) .
F46 C44 F44 105.6(5) .
F45 C44 F44 106.2(5) .
F46 C44 C42 111.4(5) .
F45 C44 C42 114.0(6) .
F44 C44 C42 112.9(5) .
C37 C47 C33 120.1(6) .
C37 C47 H47 120 .
C33 C47 H47 120 .
C62 C61 Zr1 111.0(4) .
C62 C61 H61A 109.4 .
Zr1 C61 H61A 109.4 .
C62 C61 H61B 109.4 .
Zr1 C61 H61B 109.4 .
H61A C61 H61B 108 .
C63 C62 C67 117.4(6) .
C63 C62 C61 120.8(6) .
C67 C62 C61 121.8(6) .
C62 C63 C64 121.2(6) .
C62 C63 H63 119.4 .
C64 C63 H63 119.4 .
C65 C64 C63 120.5(7) .
C65 C64 H64 119.8 .
C63 C64 H64 119.8 .
C66 C65 C64 119.7(7) .
C66 C65 H65 120.2 .
C64 C65 H65 120.2 .
C65 C66 C67 120.3(7) .
C65 C66 H66 119.9 .
C67 C66 H66 119.9 .
C66 C67 C62 120.9(7) .
C66 C67 H67 119.5 .
C62 C67 H67 119.5 .
C81 N71 C72 118.0(5) .
C81 N71 Zr1 126.0(4) .
C72 N71 Zr1 115.3(4) .
C77 C72 C73 121.6(7) .
C77 C72 N71 120.1(7) .
C73 C72 N71 118.2(6) .
C72 C73 C74 117.8(9) .
C72 C73 H73 121.1 .
C74 C73 H73 121.1 .
C75 C74 C73 121.3(10) .
C75 C74 H74 119.4 .
C73 C74 H74 119.4 .
C76 C75 C74 118.6(9) .
C76 C75 H75 120.7 .
C74 C75 H75 120.7 .
C75 C76 C77 121.2(10) .
C75 C76 H76 119.4 .
C77 C76 H76 119.4 .
C72 C77 C76 119.6(10) .
C72 C77 H77 120.2 .
C76 C77 H77 120.2 .
N71 C81 C82 125.2(6) .
N71 C81 C88 119.5(5) .
C82 C81 C88 115.2(5) .
C83 C82 C87 119.4(5) .
C83 C82 C81 120.6(6) .
C87 C82 C81 119.9(6) .
C82 C83 C84 120.1(6) .
C82 C83 H83 120 .
C84 C83 H83 120 .
C85 C84 C83 119.7(6) .
C85 C84 H84 120.1 .
C83 C84 H84 120.1 .
C86 C85 C84 120.4(6) .
C86 C85 H85 119.8 .
C84 C85 H85 119.8 .
C85 C86 C87 121.1(7) .
C85 C86 H86 119.5 .
C87 C86 H86 119.5 .
C86 C87 C82 119.3(6) .
C86 C87 H87 120.4 .
C82 C87 H87 120.4 .
C81 C88 C92 114.6(5) .
C81 C88 H88A 108.6 .
C92 C88 H88A 108.6 .
C81 C88 H88B 108.6 .
C92 C88 H88B 108.6 .
H88A C88 H88B 107.6 .
C92 O91 Zr1 143.3(4) .
O91 C92 C93 107.8(5) .
O91 C92 C94 108.3(5) .
C93 C92 C94 110.2(5) .
O91 C92 C88 112.4(5) .
C93 C92 C88 107.6(5) .
C94 C92 C88 110.3(5) .
F91 C93 F92 107.6(5) .
F91 C93 F93 107.5(6) .
F92 C93 F93 105.7(5) .
F91 C93 C92 111.9(5) .
F92 C93 C92 111.7(6) .
F93 C93 C92 112.2(5) .
F96 C94 F95 107.9(5) .
F96 C94 F94 106.5(5) .
F95 C94 F94 107.4(5) .
F96 C94 C92 110.5(5) .
F95 C94 C92 112.1(5) .
F94 C94 C92 112.2(5) .
C11A C10A H10A 109.5 .
C11A C10A H10B 109.5 .
H10A C10A H10B 109.5 .
C11A C10A H10C 109.5 .
H10A C10A H10C 109.5 .
H10B C10A H10C 109.5 .
C10A C11A C12A 118.6(10) .
C10A C11A C13A 122.0(11) .
C12A C11A C13A 119.4(8) .
C13A C12A C11A 120.7(8) 2_575
C13A C12A H12A 119.6 2_575
C11A C12A H12A 119.6 .
C12A C13A C11A 119.9(8) 2_575
C12A C13A H13A 120.1 2_575
C11A C13A H13A 120.1 .
C202 C201 H20A 109.5 .
C202 C201 H20B 109.5 .
H20A C201 H20B 109.5 .
C202 C201 H20C 109.5 .
H20A C201 H20C 109.5 .
H20B C201 H20C 109.5 .
C207 C202 C203 117.9(7) .
C207 C202 C201 121.4(6) .
C203 C202 C201 120.7(7) .
C202 C203 C204 120.1(7) .
C202 C203 H203 120 .
C204 C203 H203 120 .
C205 C204 C203 120.3(6) .
C205 C204 H204 119.9 .
C203 C204 H204 119.9 .
C204 C205 C206 120.4(7) .
C204 C205 H205 119.8 .
C206 C205 H205 119.8 .
C207 C206 C205 119.3(7) .
C207 C206 H206 120.3 .
C205 C206 H206 120.3 .
C206 C207 C202 122.1(7) .
C206 C207 H207 118.9 .
C202 C207 H207 118.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O91 2.001(4) .
Zr1 O41 2.006(4) .
Zr1 C61 2.297(6) .
Zr1 C11 2.305(6) .
Zr1 N21 2.462(5) .
Zr1 N71 2.483(4) .
C11 C12 1.491(8) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 C17 1.394(9) .
C12 C13 1.399(8) .
C13 C14 1.391(8) .
C13 H13 0.95 .
C14 C15 1.379(9) .
C14 H14 0.95 .
C15 C16 1.390(9) .
C15 H15 0.95 .
C16 C17 1.399(8) .
C16 H16 0.95 .
C17 H17 0.95 .
N21 C31 1.292(7) .
N21 C22 1.450(8) .
C22 C23 1.379(9) .
C22 C27 1.385(9) .
C23 C24 1.396(9) .
C23 H23 0.95 .
C24 C25 1.383(11) .
C24 H24 0.95 .
C25 C26 1.388(10) .
C25 H25 0.95 .
C26 C27 1.377(9) .
C26 H26 0.95 .
C27 H27 0.95 .
C31 C33 1.486(8) .
C31 C38 1.512(8) .
C33 C47 1.391(8) .
C33 C34 1.400(9) .
C34 C35 1.374(9) .
C34 H34 0.95 .
C35 C36 1.399(9) .
C35 H35 0.95 .
C36 C37 1.386(9) .
C36 H36 0.95 .
C37 C47 1.388(8) .
C37 H37 0.95 .
C38 C42 1.547(8) .
C38 H38A 0.99 .
C38 H38B 0.99 .
O41 C42 1.358(6) .
C42 C44 1.529(9) .
C42 C43 1.539(9) .
C43 F43 1.334(7) .
C43 F41 1.335(7) .
C43 F42 1.341(7) .
C44 F46 1.334(8) .
C44 F45 1.335(7) .
C44 F44 1.350(7) .
C47 H47 0.95 .
C61 C62 1.489(8) .
C61 H61A 0.99 .
C61 H61B 0.99 .
C62 C63 1.374(10) .
C62 C67 1.416(9) .
C63 C64 1.392(9) .
C63 H63 0.95 .
C64 C65 1.383(9) .
C64 H64 0.95 .
C65 C66 1.364(11) .
C65 H65 0.95 .
C66 C67 1.390(9) .
C66 H66 0.95 .
C67 H67 0.95 .
N71 C81 1.290(7) .
N71 C72 1.465(8) .
C72 C77 1.358(10) .
C72 C73 1.393(10) .
C73 C74 1.406(11) .
C73 H73 0.95 .
C74 C75 1.387(15) .
C74 H74 0.95 .
C75 C76 1.377(16) .
C75 H75 0.95 .
C76 C77 1.391(11) .
C76 H76 0.95 .
C77 H77 0.95 .
C81 C82 1.491(8) .
C81 C88 1.510(8) .
C82 C83 1.380(9) .
C82 C87 1.411(9) .
C83 C84 1.405(8) .
C83 H83 0.95 .
C84 C85 1.381(10) .
C84 H84 0.95 .
C85 C86 1.362(10) .
C85 H85 0.95 .
C86 C87 1.387(8) .
C86 H86 0.95 .
C87 H87 0.95 .
C88 C92 1.544(8) .
C88 H88A 0.99 .
C88 H88B 0.99 .
O91 C92 1.362(7) .
C92 C93 1.540(9) .
C92 C94 1.542(8) .
C93 F91 1.311(8) .
C93 F92 1.341(7) .
C93 F93 1.350(7) .
C94 F96 1.325(8) .
C94 F95 1.332(7) .
C94 F94 1.339(7) .
C10A C11A 1.362(15) .
C10A H10A 0.98 .
C10A H10B 0.98 .
C10A H10C 0.98 .
C11A C12A 1.385(12) .
C11A C13A 1.394(11) .
C12A C13A 1.379(12) 2_575
C12A H12A 0.95 .
C13A C12A 1.379(12) 2_575
C13A H13A 0.95 .
C201 C202 1.505(10) .
C201 H20A 0.98 .
C201 H20B 0.98 .
C201 H20C 0.98 .
C202 C207 1.387(10) .
C202 C203 1.396(9) .
C203 C204 1.403(10) .
C203 H203 0.95 .
C204 C205 1.366(10) .
C204 H204 0.95 .
C205 C206 1.381(10) .
C205 H205 0.95 .
C206 C207 1.377(10) .
C206 H206 0.95 .
C207 H207 0.95 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O91 Zr1 C11 C12 -87.2(4) .
O41 Zr1 C11 C12 -2.6(5) .
C61 Zr1 C11 C12 132.3(4) .
N21 Zr1 C11 C12 64.7(4) .
N71 Zr1 C11 C12 -160.5(4) .
Zr1 C11 C12 C17 66.3(6) .
Zr1 C11 C12 C13 -110.5(6) .
C17 C12 C13 C14 -2.8(9) .
C11 C12 C13 C14 174.0(6) .
C12 C13 C14 C15 2.8(9) .
C13 C14 C15 C16 0.1(9) .
C14 C15 C16 C17 -2.8(9) .
C13 C12 C17 C16 0.2(9) .
C11 C12 C17 C16 -176.8(6) .
C15 C16 C17 C12 2.6(9) .
O91 Zr1 N21 C31 -12.9(7) .
O41 Zr1 N21 C31 28.9(5) .
C61 Zr1 N21 C31 127.4(5) .
C11 Zr1 N21 C31 -96.1(5) .
N71 Zr1 N21 C31 -164.8(4) .
O91 Zr1 N21 C22 177.2(4) .
O41 Zr1 N21 C22 -141.0(5) .
C61 Zr1 N21 C22 -42.5(5) .
C11 Zr1 N21 C22 94.0(5) .
N71 Zr1 N21 C22 25.3(5) .
C31 N21 C22 C23 123.3(6) .
Zr1 N21 C22 C23 -65.8(7) .
C31 N21 C22 C27 -59.5(8) .
Zr1 N21 C22 C27 111.3(5) .
C27 C22 C23 C24 0.9(9) .
N21 C22 C23 C24 178.0(6) .
C22 C23 C24 C25 -1.0(10) .
C23 C24 C25 C26 0.9(10) .
C24 C25 C26 C27 -0.7(10) .
C25 C26 C27 C22 0.6(9) .
C23 C22 C27 C26 -0.7(9) .
N21 C22 C27 C26 -177.9(5) .
C22 N21 C31 C33 -15.7(9) .
Zr1 N21 C31 C33 174.4(4) .
C22 N21 C31 C38 168.7(6) .
Zr1 N21 C31 C38 -1.2(8) .
N21 C31 C33 C47 128.2(6) .
C38 C31 C33 C47 -56.0(8) .
N21 C31 C33 C34 -56.2(8) .
C38 C31 C33 C34 119.6(6) .
C47 C33 C34 C35 0.0(9) .
C31 C33 C34 C35 -175.7(6) .
C33 C34 C35 C36 -0.1(10) .
C34 C35 C36 C37 -1.2(10) .
C35 C36 C37 C47 2.6(9) .
N21 C31 C38 C42 -45.8(8) .
C33 C31 C38 C42 138.3(5) .
O91 Zr1 O41 C42 136.0(7) .
C61 Zr1 O41 C42 -103.2(7) .
C11 Zr1 O41 C42 45.4(7) .
N21 Zr1 O41 C42 -25.4(6) .
N71 Zr1 O41 C42 175.9(5) .
Zr1 O41 C42 C44 -127.0(6) .
Zr1 O41 C42 C43 115.2(6) .
Zr1 O41 C42 C38 -7.6(9) .
C31 C38 C42 O41 52.6(7) .
C31 C38 C42 C44 172.3(5) .
C31 C38 C42 C43 -68.4(6) .
O41 C42 C43 F43 55.7(7) .
C44 C42 C43 F43 -61.8(6) .
C38 C42 C43 F43 179.6(5) .
O41 C42 C43 F41 -64.9(6) .
C44 C42 C43 F41 177.6(5) .
C38 C42 C43 F41 59.0(6) .
O41 C42 C43 F42 176.2(5) .
C44 C42 C43 F42 58.7(7) .
C38 C42 C43 F42 -60.0(7) .
O41 C42 C44 F46 57.5(7) .
C43 C42 C44 F46 174.5(5) .
C38 C42 C44 F46 -64.9(6) .
O41 C42 C44 F45 -62.6(7) .
C43 C42 C44 F45 54.4(7) .
C38 C42 C44 F45 175.0(5) .
O41 C42 C44 F44 176.1(5) .
C43 C42 C44 F44 -66.9(7) .
C38 C42 C44 F44 53.7(7) .
C36 C37 C47 C33 -2.7(9) .
C34 C33 C47 C37 1.3(9) .
C31 C33 C47 C37 176.9(6) .
O91 Zr1 C61 C62 -3.0(5) .
O41 Zr1 C61 C62 -88.5(4) .
C11 Zr1 C61 C62 129.2(4) .
N21 Zr1 C61 C62 -162.3(5) .
N71 Zr1 C61 C62 62.3(4) .
Zr1 C61 C62 C63 70.5(7) .
Zr1 C61 C62 C67 -107.7(6) .
C67 C62 C63 C64 0.4(9) .
C61 C62 C63 C64 -177.8(6) .
C62 C63 C64 C65 0.3(10) .
C63 C64 C65 C66 -0.4(10) .
C64 C65 C66 C67 -0.3(10) .
C65 C66 C67 C62 1.1(10) .
C63 C62 C67 C66 -1.2(9) .
C61 C62 C67 C66 177.1(6) .
O91 Zr1 N71 C81 29.3(5) .
O41 Zr1 N71 C81 -12.1(7) .
C61 Zr1 N71 C81 -96.8(5) .
C11 Zr1 N71 C81 126.3(5) .
N21 Zr1 N71 C81 -164.1(5) .
O91 Zr1 N71 C72 -140.7(5) .
O41 Zr1 N71 C72 177.8(4) .
C61 Zr1 N71 C72 93.1(5) .
C11 Zr1 N71 C72 -43.7(4) .
N21 Zr1 N71 C72 25.8(5) .
C81 N71 C72 C77 123.6(7) .
Zr1 N71 C72 C77 -65.5(6) .
C81 N71 C72 C73 -60.8(8) .
Zr1 N71 C72 C73 110.1(5) .
C77 C72 C73 C74 -1.3(10) .
N71 C72 C73 C74 -176.8(6) .
C72 C73 C74 C75 1.1(11) .
C73 C74 C75 C76 0.0(12) .
C74 C75 C76 C77 -0.9(12) .
C73 C72 C77 C76 0.4(10) .
N71 C72 C77 C76 175.9(6) .
C75 C76 C77 C72 0.8(11) .
C72 N71 C81 C82 -10.5(9) .
Zr1 N71 C81 C82 179.7(4) .
C72 N71 C81 C88 172.1(5) .
Zr1 N71 C81 C88 2.2(8) .
N71 C81 C82 C83 131.9(7) .
C88 C81 C82 C83 -50.5(8) .
N71 C81 C82 C87 -51.5(9) .
C88 C81 C82 C87 126.1(6) .
C87 C82 C83 C84 1.5(10) .
C81 C82 C83 C84 178.1(6) .
C82 C83 C84 C85 -1.2(11) .
C83 C84 C85 C86 -0.7(12) .
C84 C85 C86 C87 2.4(12) .
C85 C86 C87 C82 -2.1(11) .
C83 C82 C87 C86 0.2(10) .
C81 C82 C87 C86 -176.5(6) .
N71 C81 C88 C92 -49.8(8) .
C82 C81 C88 C92 132.4(5) .
O41 Zr1 O91 C92 128.1(7) .
C61 Zr1 O91 C92 35.8(7) .
C11 Zr1 O91 C92 -111.3(7) .
N21 Zr1 O91 C92 168.6(6) .
N71 Zr1 O91 C92 -33.0(6) .
Zr1 O91 C92 C93 -117.1(6) .
Zr1 O91 C92 C94 123.6(6) .
Zr1 O91 C92 C88 1.4(9) .
C81 C88 C92 O91 51.9(7) .
C81 C88 C92 C93 170.5(5) .
C81 C88 C92 C94 -69.2(6) .
O91 C92 C93 F91 53.4(7) .
C94 C92 C93 F91 171.5(5) .
C88 C92 C93 F91 -68.1(6) .
O91 C92 C93 F92 -67.2(7) .
C94 C92 C93 F92 50.8(7) .
C88 C92 C93 F92 171.2(5) .
O91 C92 C93 F93 174.3(5) .
C94 C92 C93 F93 -67.6(7) .
C88 C92 C93 F93 52.8(7) .
O91 C92 C94 F96 -66.4(6) .
C93 C92 C94 F96 175.8(5) .
C88 C92 C94 F96 57.1(6) .
O91 C92 C94 F95 173.2(5) .
C93 C92 C94 F95 55.4(7) .
C88 C92 C94 F95 -63.3(7) .
O91 C92 C94 F94 52.3(7) .
C93 C92 C94 F94 -65.5(7) .
C88 C92 C94 F94 175.8(5) .
C10A C11A C12A C13A -179.7(10) 2_575
C13A C11A C12A C13A -0.3(14) 2_575
C10A C11A C13A C12A 179.7(10) 2_575
C12A C11A C13A C12A 0.3(14) 2_575
C207 C202 C203 C204 1.3(10) .
C201 C202 C203 C204 -179.4(7) .
C202 C203 C204 C205 -0.8(11) .
C203 C204 C205 C206 0.0(11) .
C204 C205 C206 C207 0.4(12) .
C205 C206 C207 C202 0.1(12) .
C203 C202 C207 C206 -1.0(11) .
C201 C202 C207 C206 179.8(7) .
