#------------------------------------------------------------------------------
#$Date: 2020-11-06 12:41:17 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558272.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_1558272
loop_
_publ_author_name
'Doerr, Alicia M.'
'Burroughs, Justin M.'
'Legaux, Nicholas M.'
'Long, Brian K.'
_publ_section_title
;
 Redox-switchable ring-opening polymerization by tridentate ONN-type
 titanium and zirconium catalysts
;
_journal_issue                   19
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              6501
_journal_page_last               6510
_journal_paper_doi               10.1039/D0CY00642D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C31.52 H58.94 N2 O4 Zr'
_chemical_formula_sum            'C31.51 H58.93 N2 O4 Zr'
_chemical_formula_weight         621.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-30 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                93.147(3)
_cell_angle_beta                 91.175(3)
_cell_angle_gamma                115.995(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0808(8)
_cell_length_b                   9.9464(8)
_cell_length_c                   21.5037(18)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.387
_cell_measurement_theta_min      2.4105
_cell_volume                     1741.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex3 (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60166
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.571
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       Block
_exptl_crystal_F_000             668
_refine_diff_density_max         1.091
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         10664
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+4.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9406
_reflns_number_total             10664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00642d2.cif
_cod_data_source_block           try3_A
_cod_depositor_comments
'Adding full bibliography for 1558270--1558273.cif.'
_cod_database_code               1558272
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C3'_6 C 0.235(2) 0.079(2) 0.5844(11) 0.047(6) Uani 0.174(4) 1 d . U P A 2
H3'A_6 H 0.161940 0.001204 0.553466 0.071 Uiso 0.174(4) 1 calc R U P A 2
H3'B_6 H 0.169213 0.107279 0.613332 0.071 Uiso 0.174(4) 1 calc R U P A 2
H3'C_6 H 0.301158 0.041579 0.607667 0.071 Uiso 0.174(4) 1 calc R U P A 2
C1'_6 C 0.486(3) 0.168(3) 0.5114(10) 0.063(8) Uani 0.174(4) 1 d . U P A 2
H1'A_6 H 0.423253 0.087885 0.479158 0.095 Uiso 0.174(4) 1 calc R U P A 2
H1'B_6 H 0.538567 0.130102 0.541426 0.095 Uiso 0.174(4) 1 calc R U P A 2
H1'C_6 H 0.569354 0.253117 0.491979 0.095 Uiso 0.174(4) 1 calc R U P A 2
C2'_6 C 0.267(3) 0.286(2) 0.5144(9) 0.047(6) Uani 0.174(4) 1 d . U P A 2
H2'A_6 H 0.345944 0.378207 0.496917 0.070 Uiso 0.174(4) 1 calc R U P A 2
H2'B_6 H 0.195373 0.310231 0.541517 0.070 Uiso 0.174(4) 1 calc R U P A 2
H2'C_6 H 0.201263 0.213764 0.480383 0.070 Uiso 0.174(4) 1 calc R U P A 2
C1"_6 C 0.466(3) 0.229(3) 0.4915(12) 0.055(6) Uiso 0.174(4) 1 d . U P A 3
H1"A_6 H 0.396920 0.163175 0.456453 0.082 Uiso 0.174(4) 1 calc R U P A 3
H1"B_6 H 0.548411 0.195788 0.504079 0.082 Uiso 0.174(4) 1 calc R U P A 3
H1"C_6 H 0.521778 0.332247 0.478742 0.082 Uiso 0.174(4) 1 calc R U P A 3
C3"_6 C 0.275(2) 0.0821(18) 0.5728(7) 0.019(3) Uiso 0.174(4) 1 d . U P A 3
H3"A_6 H 0.197087 0.082929 0.603569 0.029 Uiso 0.174(4) 1 calc R U P A 3
H3"B_6 H 0.356591 0.056636 0.592616 0.029 Uiso 0.174(4) 1 calc R U P A 3
H3"C_6 H 0.215729 0.007399 0.538425 0.029 Uiso 0.174(4) 1 calc R U P A 3
C2"_6 C 0.217(3) 0.273(3) 0.5293(11) 0.040(5) Uiso 0.174(4) 1 d . U P A 3
H2"A_6 H 0.268126 0.370420 0.511537 0.059 Uiso 0.174(4) 1 calc R U P A 3
H2"B_6 H 0.157028 0.279602 0.565811 0.059 Uiso 0.174(4) 1 calc R U P A 3
H2"C_6 H 0.140472 0.197870 0.498040 0.059 Uiso 0.174(4) 1 calc R U P A 3
N1 N 0.4598(2) 0.6204(2) 0.79383(9) 0.0239(4) Uani 1 1 d . . . . .
O1 O 0.75493(18) 0.66015(18) 0.74168(7) 0.0206(3) Uani 1 1 d . . . . .
Zr1 Zr 0.73539(2) 0.79539(2) 0.81278(2) 0.01396(5) Uani 1 1 d . . . . .
N2 N 0.5754(3) 0.8635(2) 0.88684(9) 0.0240(4) Uani 1 1 d . . . . .
O2 O 0.9540(2) 0.95232(18) 0.83650(8) 0.0268(3) Uani 1 1 d . . . . .
O4 O 0.6786(2) 0.9176(2) 0.75617(7) 0.0256(3) Uani 1 1 d . . . . .
C1 C 0.3796(8) 0.0861(6) 0.5469(3) 0.077(2) Uani 0.826(4) 1 d . . P A 1
H1A H 0.309412 0.015792 0.513013 0.115 Uiso 0.826(4) 1 calc R U P A 1
H1B H 0.351523 0.039058 0.586599 0.115 Uiso 0.826(4) 1 calc R U P A 1
H1C H 0.494778 0.112496 0.539346 0.115 Uiso 0.826(4) 1 calc R U P A 1
C2 C 0.3815(9) 0.2961(6) 0.4889(2) 0.082(2) Uani 0.826(4) 1 d . . P A 1
H2A H 0.305147 0.225329 0.456469 0.123 Uiso 0.826(4) 1 calc R U P A 1
H2B H 0.494520 0.323947 0.477268 0.123 Uiso 0.826(4) 1 calc R U P A 1
H2C H 0.363156 0.386114 0.493079 0.123 Uiso 0.826(4) 1 calc R U P A 1
C3 C 0.1609(6) 0.1647(8) 0.5595(3) 0.083(2) Uani 0.826(4) 1 d . . P A 1
H3A H 0.133546 0.249751 0.562003 0.125 Uiso 0.826(4) 1 calc R U P A 1
H3B H 0.133292 0.113283 0.598184 0.125 Uiso 0.826(4) 1 calc R U P A 1
H3C H 0.098186 0.094639 0.524214 0.125 Uiso 0.826(4) 1 calc R U P A 1
C4 C 0.3538(4) 0.2242(3) 0.54958(11) 0.0330(6) Uani 1 1 d . . . . .
C5 C 0.4601(3) 0.3381(3) 0.60248(10) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.3917(3) 0.3793(2) 0.65224(10) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.275827 0.334156 0.654562 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4895(3) 0.4865(2) 0.69970(10) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.6633(3) 0.5559(2) 0.69797(9) 0.0179(4) Uani 1 1 d . . . . .
C9 C 0.7362(3) 0.5106(3) 0.64814(10) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.6320(3) 0.4049(3) 0.60260(10) 0.0256(5) Uani 1 1 d . . . . .
H10 H 0.680918 0.375806 0.569098 0.031 Uiso 1 1 calc R U . . .
C11 C 0.9238(3) 0.5778(3) 0.64497(11) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.9970(3) 0.7478(3) 0.63892(13) 0.0331(5) Uani 1 1 d . . . . .
H12A H 1.116416 0.788745 0.637007 0.050 Uiso 1 1 calc R U . . .
H12B H 0.970029 0.795551 0.675126 0.050 Uiso 1 1 calc R U . . .
H12C H 0.951151 0.767620 0.600775 0.050 Uiso 1 1 calc R U . . .
C13 C 1.0000(3) 0.5474(3) 0.70376(12) 0.0316(5) Uani 1 1 d . . . . .
H13A H 0.953964 0.438988 0.707689 0.047 Uiso 1 1 calc R U . . .
H13B H 0.975429 0.595279 0.740514 0.047 Uiso 1 1 calc R U . . .
H13C H 1.119080 0.588402 0.700590 0.047 Uiso 1 1 calc R U . . .
C14 C 0.9753(4) 0.5092(4) 0.58865(14) 0.0443(7) Uani 1 1 d . . . . .
H14A H 0.930886 0.528813 0.550104 0.066 Uiso 1 1 calc R U . . .
H14B H 0.932535 0.400761 0.591635 0.066 Uiso 1 1 calc R U . . .
H14C H 1.095257 0.554415 0.588304 0.066 Uiso 1 1 calc R U . . .
C15 C 0.4002(3) 0.5203(2) 0.74812(10) 0.0215(4) Uani 1 1 d . . . . .
H15 H 0.284604 0.461860 0.745878 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3476(8) 0.6278(7) 0.8403(3) 0.0254(10) Uani 0.737(7) 1 d . U P B 1
H16A H 0.353078 0.574155 0.877098 0.030 Uiso 0.737(7) 1 calc R U P B 1
H16B H 0.233467 0.580820 0.822468 0.030 Uiso 0.737(7) 1 calc R U P B 1
C17 C 0.4009(4) 0.7926(4) 0.85913(15) 0.0249(8) Uani 0.737(7) 1 d . . P B 1
H17A H 0.394183 0.845092 0.822148 0.030 Uiso 0.737(7) 1 calc R U P B 1
H17B H 0.326514 0.802555 0.890145 0.030 Uiso 0.737(7) 1 calc R U P B 1
C18 C 0.5794(8) 0.8199(6) 0.94979(16) 0.0344(12) Uani 0.740(12) 1 d . U P B 1
H18A H 0.535213 0.710514 0.949212 0.052 Uiso 0.740(12) 1 calc R U P B 1
H18B H 0.512841 0.853574 0.975769 0.052 Uiso 0.740(12) 1 calc R U P B 1
H18C H 0.692885 0.866089 0.966986 0.052 Uiso 0.740(12) 1 calc R U P B 1
C19 C 0.6291(8) 1.0296(5) 0.8893(3) 0.0323(10) Uani 0.740(12) 1 d . U P B 1
H19A H 0.631031 1.061199 0.846849 0.048 Uiso 0.740(12) 1 calc R U P B 1
H19B H 0.739181 1.082001 0.909530 0.048 Uiso 0.740(12) 1 calc R U P B 1
H19C H 0.552178 1.054038 0.913187 0.048 Uiso 0.740(12) 1 calc R U P B 1
C16' C 0.340(2) 0.663(2) 0.8290(8) 0.022(3) Uani 0.263(7) 1 d . U P B 2
H16C H 0.320885 0.740541 0.807755 0.027 Uiso 0.263(7) 1 calc R U P B 2
H16D H 0.233526 0.574686 0.832351 0.027 Uiso 0.263(7) 1 calc R U P B 2
C17' C 0.4248(11) 0.7248(10) 0.8930(4) 0.025(2) Uani 0.263(7) 1 d . . P B 2
H17C H 0.350415 0.745798 0.920690 0.030 Uiso 0.263(7) 1 calc R U P B 2
H17D H 0.452454 0.649615 0.911914 0.030 Uiso 0.263(7) 1 calc R U P B 2
C18' C 0.675(2) 0.8926(18) 0.9521(4) 0.030(3) Uani 0.260(12) 1 d . U P B 2
H18D H 0.694761 0.805459 0.959887 0.045 Uiso 0.260(12) 1 calc R U P B 2
H18E H 0.611650 0.908616 0.985571 0.045 Uiso 0.260(12) 1 calc R U P B 2
H18F H 0.780542 0.981676 0.951027 0.045 Uiso 0.260(12) 1 calc R U P B 2
C19' C 0.557(2) 0.9915(17) 0.8761(6) 0.029(3) Uani 0.260(12) 1 d . U P B 2
H19D H 0.449921 0.987004 0.873157 0.035 Uiso 0.260(12) 1 calc R U P B 2
H19E H 0.650280 1.083740 0.871824 0.035 Uiso 0.260(12) 1 calc R U P B 2
C20 C 0.6450(3) 0.9766(3) 0.70206(11) 0.0267(5) Uani 1 1 d . . . . .
C21 C 0.7944(4) 1.0279(4) 0.66221(12) 0.0368(6) Uani 1 1 d . . . . .
H21A H 0.815588 0.942054 0.649718 0.055 Uiso 1 1 calc R U . . .
H21B H 0.890062 1.104182 0.686352 0.055 Uiso 1 1 calc R U . . .
H21C H 0.773468 1.070631 0.624936 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6149(4) 1.1119(4) 0.72138(15) 0.0450(7) Uani 1 1 d . . . . .
H22A H 0.599260 1.157382 0.684061 0.068 Uiso 1 1 calc R U . . .
H22B H 0.709563 1.185567 0.746839 0.068 Uiso 1 1 calc R U . . .
H22C H 0.516462 1.079672 0.745659 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4953(4) 0.8551(4) 0.66642(16) 0.0536(10) Uani 1 1 d . . . . .
H23A H 0.474718 0.893034 0.627706 0.080 Uiso 1 1 calc R U . . .
H23B H 0.399682 0.826738 0.692091 0.080 Uiso 1 1 calc R U . . .
H23C H 0.515031 0.767193 0.656485 0.080 Uiso 1 1 calc R U . . .
C24 C 1.1049(3) 1.0809(3) 0.84202(12) 0.0271(5) Uani 1 1 d . . . . .
C25 C 1.0742(4) 1.2197(3) 0.84364(17) 0.0467(7) Uani 1 1 d . . . . .
H25A H 1.179325 1.309663 0.845297 0.070 Uiso 1 1 calc R U . . .
H25B H 1.013972 1.222451 0.880610 0.070 Uiso 1 1 calc R U . . .
H25C H 1.009391 1.216192 0.806039 0.070 Uiso 1 1 calc R U . . .
C26 C 1.1933(4) 1.0791(4) 0.90278(16) 0.0506(8) Uani 1 1 d . . . . .
H26A H 1.207132 0.986701 0.902555 0.076 Uiso 1 1 calc R U . . .
H26B H 1.128374 1.083315 0.938025 0.076 Uiso 1 1 calc R U . . .
H26C H 1.301151 1.165969 0.906813 0.076 Uiso 1 1 calc R U . . .
C27 C 1.2031(4) 1.0776(4) 0.78614(16) 0.0460(7) Uani 1 1 d . . . . .
H27A H 1.143609 1.079049 0.747826 0.069 Uiso 1 1 calc R U . . .
H27B H 1.218893 0.986178 0.784698 0.069 Uiso 1 1 calc R U . . .
H27C H 1.310162 1.165567 0.789815 0.069 Uiso 1 1 calc R U . . .
O3 O 0.7383(2) 0.65984(18) 0.87751(7) 0.0233(3) Uani 1 1 d . . . . .
C28 C 0.7741(3) 0.5527(3) 0.90467(12) 0.0270(5) Uani 1 1 d . . . . .
C29 C 0.6988(7) 0.5092(6) 0.9639(2) 0.0451(14) Uani 0.634(6) 1 d . . P C 1
H29A H 0.579167 0.465675 0.957644 0.068 Uiso 0.634(6) 1 calc R U P C 1
H29B H 0.736668 0.597762 0.993449 0.068 Uiso 0.634(6) 1 calc R U P C 1
H29C H 0.729691 0.434995 0.980668 0.068 Uiso 0.634(6) 1 calc R U P C 1
C30 C 0.7150(9) 0.4137(5) 0.8555(3) 0.0571(17) Uani 0.634(6) 1 d . . P C 1
H30A H 0.769414 0.445555 0.816450 0.086 Uiso 0.634(6) 1 calc R U P C 1
H30B H 0.595945 0.371810 0.847868 0.086 Uiso 0.634(6) 1 calc R U P C 1
H30C H 0.742996 0.337143 0.871767 0.086 Uiso 0.634(6) 1 calc R U P C 1
C31 C 0.9621(6) 0.6191(8) 0.9098(3) 0.0519(16) Uani 0.634(6) 1 d . . P C 1
H31A H 1.005870 0.647329 0.868770 0.078 Uiso 0.634(6) 1 calc R U P C 1
H31B H 0.994658 0.544242 0.924773 0.078 Uiso 0.634(6) 1 calc R U P C 1
H31C H 1.005612 0.708013 0.939231 0.078 Uiso 0.634(6) 1 calc R U P C 1
C30' C 0.6075(11) 0.4109(9) 0.9047(6) 0.053(3) Uani 0.366(6) 1 d . . P C 2
H30D H 0.569553 0.370578 0.861661 0.080 Uiso 0.366(6) 1 calc R U P C 2
H30E H 0.526385 0.437466 0.924275 0.080 Uiso 0.366(6) 1 calc R U P C 2
H30F H 0.621198 0.335047 0.928129 0.080 Uiso 0.366(6) 1 calc R U P C 2
C29' C 0.8199(15) 0.6069(12) 0.9779(4) 0.047(3) Uani 0.366(6) 1 d . . P C 2
H29D H 0.922698 0.699390 0.982226 0.071 Uiso 0.366(6) 1 calc R U P C 2
H29E H 0.832840 0.528641 0.999788 0.071 Uiso 0.366(6) 1 calc R U P C 2
H29F H 0.731780 0.625624 0.995966 0.071 Uiso 0.366(6) 1 calc R U P C 2
C31' C 0.9011(12) 0.5230(11) 0.8785(5) 0.044(2) Uani 0.366(6) 1 d . . P C 2
H31D H 0.957019 0.575357 0.844095 0.052 Uiso 0.366(6) 1 calc R U P C 2
H31E H 0.929534 0.450871 0.895489 0.052 Uiso 0.366(6) 1 calc R U P C 2
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3'_6 H3'A_6 109.5 . . ?
C4 C3'_6 H3'B_6 109.5 . . ?
H3'A_6 C3'_6 H3'B_6 109.5 . . ?
C4 C3'_6 H3'C_6 109.5 . . ?
H3'A_6 C3'_6 H3'C_6 109.5 . . ?
H3'B_6 C3'_6 H3'C_6 109.5 . . ?
C4 C1'_6 H1'A_6 109.5 . . ?
C4 C1'_6 H1'B_6 109.5 . . ?
H1'A_6 C1'_6 H1'B_6 109.5 . . ?
C4 C1'_6 H1'C_6 109.5 . . ?
H1'A_6 C1'_6 H1'C_6 109.5 . . ?
H1'B_6 C1'_6 H1'C_6 109.5 . . ?
C4 C2'_6 H2'A_6 109.5 . . ?
C4 C2'_6 H2'B_6 109.5 . . ?
H2'A_6 C2'_6 H2'B_6 109.5 . . ?
C4 C2'_6 H2'C_6 109.5 . . ?
H2'A_6 C2'_6 H2'C_6 109.5 . . ?
H2'B_6 C2'_6 H2'C_6 109.5 . . ?
C4 C1"_6 H1"A_6 109.5 . . ?
C4 C1"_6 H1"B_6 109.5 . . ?
H1"A_6 C1"_6 H1"B_6 109.5 . . ?
C4 C1"_6 H1"C_6 109.5 . . ?
H1"A_6 C1"_6 H1"C_6 109.5 . . ?
H1"B_6 C1"_6 H1"C_6 109.5 . . ?
C4 C3"_6 H3"A_6 109.5 . . ?
C4 C3"_6 H3"B_6 109.5 . . ?
H3"A_6 C3"_6 H3"B_6 109.5 . . ?
C4 C3"_6 H3"C_6 109.5 . . ?
H3"A_6 C3"_6 H3"C_6 109.5 . . ?
H3"B_6 C3"_6 H3"C_6 109.5 . . ?
C4 C2"_6 H2"A_6 109.5 . . ?
C4 C2"_6 H2"B_6 109.5 . . ?
H2"A_6 C2"_6 H2"B_6 109.5 . . ?
C4 C2"_6 H2"C_6 109.5 . . ?
H2"A_6 C2"_6 H2"C_6 109.5 . . ?
H2"B_6 C2"_6 H2"C_6 109.5 . . ?
C15 N1 C16 118.0(3) . . ?
C15 N1 C16' 117.4(8) . . ?
C15 N1 Zr1 126.89(15) . . ?
C16 N1 Zr1 115.1(3) . . ?
C16' N1 Zr1 113.3(8) . . ?
C8 O1 Zr1 140.73(14) . . ?
O2 Zr1 O4 94.87(8) . . ?
O2 Zr1 O3 94.79(7) . . ?
O4 Zr1 O3 165.97(7) . . ?
O2 Zr1 O1 108.30(7) . . ?
O4 Zr1 O1 93.74(7) . . ?
O3 Zr1 O1 92.86(6) . . ?
O2 Zr1 N1 172.84(7) . . ?
O4 Zr1 N1 84.39(7) . . ?
O3 Zr1 N1 84.76(7) . . ?
O1 Zr1 N1 78.86(6) . . ?
O2 Zr1 N2 99.89(7) . . ?
O4 Zr1 N2 84.28(7) . . ?
O3 Zr1 N2 84.06(7) . . ?
O1 Zr1 N2 151.81(7) . . ?
N1 Zr1 N2 72.95(7) . . ?
C19' N2 C17' 117.0(9) . . ?
C18 N2 C19 108.7(3) . . ?
C18 N2 C17 110.4(3) . . ?
C19 N2 C17 105.5(3) . . ?
C19' N2 C18' 107.8(7) . . ?
C17' N2 C18' 104.5(7) . . ?
C19' N2 Zr1 116.4(5) . . ?
C18 N2 Zr1 116.0(2) . . ?
C17' N2 Zr1 105.5(3) . . ?
C19 N2 Zr1 109.8(2) . . ?
C17 N2 Zr1 105.94(15) . . ?
C18' N2 Zr1 104.3(4) . . ?
C24 O2 Zr1 166.99(16) . . ?
C20 O4 Zr1 162.89(16) . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C2 112.7(4) . . ?
C2'_6 C4 C5 110.0(8) . . ?
C3"_6 C4 C5 109.1(7) . . ?
C1 C4 C5 111.7(3) . . ?
C2 C4 C5 110.5(3) . . ?
C3"_6 C4 C1"_6 113.5(12) . . ?
C5 C4 C1"_6 109.5(10) . . ?
C1 C4 C3 104.3(4) . . ?
C2 C4 C3 105.1(4) . . ?
C5 C4 C3 112.3(3) . . ?
C2'_6 C4 C3'_6 113.3(12) . . ?
C5 C4 C3'_6 104.6(8) . . ?
C3"_6 C4 C2"_6 107.5(12) . . ?
C5 C4 C2"_6 106.8(9) . . ?
C1"_6 C4 C2"_6 110.1(12) . . ?
C2'_6 C4 C1'_6 118.4(15) . . ?
C5 C4 C1'_6 105.2(7) . . ?
C3'_6 C4 C1'_6 104.2(12) . . ?
C6 C5 C10 116.6(2) . . ?
C6 C5 C4 121.9(2) . . ?
C10 C5 C4 121.5(2) . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 120.8(2) . . ?
C6 C7 C15 115.3(2) . . ?
C8 C7 C15 123.94(19) . . ?
O1 C8 C7 120.70(18) . . ?
O1 C8 C9 120.96(19) . . ?
C7 C8 C9 118.34(19) . . ?
C10 C9 C8 117.7(2) . . ?
C10 C9 C11 121.6(2) . . ?
C8 C9 C11 120.7(2) . . ?
C9 C10 C5 124.9(2) . . ?
C9 C10 H10 117.6 . . ?
C5 C10 H10 117.6 . . ?
C13 C11 C12 109.2(2) . . ?
C13 C11 C14 107.3(2) . . ?
C12 C11 C14 107.4(2) . . ?
C13 C11 C9 110.37(19) . . ?
C12 C11 C9 110.58(19) . . ?
C14 C11 C9 111.9(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C7 127.3(2) . . ?
N1 C15 H15 116.4 . . ?
C7 C15 H15 116.4 . . ?
N1 C16 C17 107.2(4) . . ?
N1 C16 H16A 110.3 . . ?
C17 C16 H16A 110.3 . . ?
N1 C16 H16B 110.3 . . ?
C17 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
N2 C17 C16 110.0(3) . . ?
N2 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N2 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17' C16' N1 104.2(10) . . ?
C17' C16' H16C 110.9 . . ?
N1 C16' H16C 110.9 . . ?
C17' C16' H16D 110.9 . . ?
N1 C16' H16D 110.9 . . ?
H16C C16' H16D 108.9 . . ?
N2 C17' C16' 109.4(9) . . ?
N2 C17' H17C 109.8 . . ?
C16' C17' H17C 109.8 . . ?
N2 C17' H17D 109.8 . . ?
C16' C17' H17D 109.8 . . ?
H17C C17' H17D 108.2 . . ?
N2 C18' H18D 109.5 . . ?
N2 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
N2 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
N2 C19' H19D 120.0 . . ?
N2 C19' H19E 120.0 . . ?
H19D C19' H19E 120.0 . . ?
O4 C20 C23 108.9(2) . . ?
O4 C20 C21 108.61(19) . . ?
C23 C20 C21 110.7(3) . . ?
O4 C20 C22 109.1(2) . . ?
C23 C20 C22 110.8(3) . . ?
C21 C20 C22 108.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 C27 108.4(2) . . ?
O2 C24 C25 109.2(2) . . ?
C27 C24 C25 110.1(2) . . ?
O2 C24 C26 108.0(2) . . ?
C27 C24 C26 111.2(3) . . ?
C25 C24 C26 109.7(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 O3 Zr1 157.66(15) . . ?
O3 C28 C31' 117.1(4) . . ?
O3 C28 C29 113.6(3) . . ?
O3 C28 C31 105.8(3) . . ?
C29 C28 C31 113.1(4) . . ?
O3 C28 C30' 105.3(4) . . ?
C31' C28 C30' 113.2(6) . . ?
O3 C28 C30 106.5(3) . . ?
C29 C28 C30 111.2(4) . . ?
C31 C28 C30 106.1(4) . . ?
O3 C28 C29' 106.9(3) . . ?
C31' C28 C29' 109.6(6) . . ?
C30' C28 C29' 103.9(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C30' H30D 109.5 . . ?
C28 C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C28 C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C28 C29' H29D 109.5 . . ?
C28 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C28 C31' H31D 120.0 . . ?
C28 C31' H31E 120.0 . . ?
H31D C31' H31E 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C3'_6 C4 1.61(2) . ?
C3'_6 H3'A_6 0.9800 . ?
C3'_6 H3'B_6 0.9800 . ?
C3'_6 H3'C_6 0.9800 . ?
C1'_6 C4 1.73(2) . ?
C1'_6 H1'A_6 0.9800 . ?
C1'_6 H1'B_6 0.9800 . ?
C1'_6 H1'C_6 0.9800 . ?
C2'_6 C4 1.42(2) . ?
C2'_6 H2'A_6 0.9800 . ?
C2'_6 H2'B_6 0.9800 . ?
C2'_6 H2'C_6 0.9800 . ?
C1"_6 C4 1.62(3) . ?
C1"_6 H1"A_6 0.9800 . ?
C1"_6 H1"B_6 0.9800 . ?
C1"_6 H1"C_6 0.9800 . ?
C3"_6 C4 1.402(16) . ?
C3"_6 H3"A_6 0.9800 . ?
C3"_6 H3"B_6 0.9800 . ?
C3"_6 H3"C_6 0.9800 . ?
C2"_6 C4 1.58(2) . ?
C2"_6 H2"A_6 0.9800 . ?
C2"_6 H2"B_6 0.9800 . ?
C2"_6 H2"C_6 0.9800 . ?
N1 C15 1.284(3) . ?
N1 C16 1.464(7) . ?
N1 C16' 1.531(18) . ?
N1 Zr1 2.3497(19) . ?
O1 C8 1.325(2) . ?
O1 Zr1 2.0428(15) . ?
Zr1 O2 1.9475(16) . ?
Zr1 O4 1.9780(15) . ?
Zr1 O3 1.9980(15) . ?
Zr1 N2 2.4384(19) . ?
N2 C19' 1.388(12) . ?
N2 C18 1.449(4) . ?
N2 C17' 1.471(10) . ?
N2 C19 1.501(5) . ?
N2 C17 1.516(4) . ?
N2 C18' 1.597(10) . ?
O2 C24 1.403(3) . ?
O4 C20 1.417(3) . ?
C1 C4 1.490(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.496(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.608(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.537(3) . ?
C5 C6 1.378(3) . ?
C5 C10 1.404(4) . ?
C6 C7 1.407(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(3) . ?
C7 C15 1.445(3) . ?
C8 C9 1.424(3) . ?
C9 C10 1.392(3) . ?
C9 C11 1.538(3) . ?
C10 H10 0.9500 . ?
C11 C13 1.535(3) . ?
C11 C12 1.537(4) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C16 C17 1.519(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16' C17' 1.52(2) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17C 0.9900 . ?
C17' H17D 0.9900 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9500 . ?
C19' H19E 0.9500 . ?
C20 C23 1.520(4) . ?
C20 C21 1.524(4) . ?
C20 C22 1.525(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.518(4) . ?
C24 C25 1.522(4) . ?
C24 C26 1.524(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O3 C28 1.395(3) . ?
C28 C31' 1.429(8) . ?
C28 C29 1.455(5) . ?
C28 C31 1.536(6) . ?
C28 C30' 1.552(9) . ?
C28 C30 1.575(6) . ?
C28 C29' 1.621(8) . ?
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 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C31' H31D 0.9500 . ?
C31' H31E 0.9500 . ?
