#------------------------------------------------------------------------------
#$Date: 2020-11-06 12:41:17 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558271.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_1558271
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         'C39 H57.62 Fe N2 O4 Zr'
_chemical_formula_sum            'C39 H57.63 Fe N2 O4 Zr'
_chemical_formula_weight         765.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 106.4470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.8642(12)
_cell_length_b                   9.1582(5)
_cell_length_c                   19.4463(10)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.5415
_cell_measurement_theta_min      2.184
_cell_volume                     3905.3(4)
_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 0.999
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51591
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.553
_diffrn_reflns_theta_min         2.184
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       block
_exptl_crystal_F_000             1615
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.396
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         13066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²+3.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11296
_reflns_number_total             13066
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00642d2.cif
_cod_data_source_block           try1_c_pl
_cod_depositor_comments
'Adding full bibliography for 1558270--1558273.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558271
_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.
;
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.967
loop_
_space_group_symop_operation_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_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
Zr1 Zr 0.18450(2) 0.39448(2) 0.20547(2) 0.01224(4) Uani 1 1 d . . . . .
Fe1 Fe 0.51485(2) 0.29566(3) -0.12383(2) 0.01666(5) Uani 1 1 d . . . . .
O1 O 0.12376(5) 0.26569(14) 0.14029(6) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.25865(5) 0.48304(13) 0.27213(6) 0.0183(2) Uani 1 1 d . . . . .
O3 O 0.12546(6) 0.52246(15) 0.22987(7) 0.0255(3) Uani 1 1 d . . . . .
O4 O 0.20778(5) 0.48047(13) 0.11937(6) 0.0166(2) Uani 1 1 d . . . . .
N3 N 0.19385(7) 0.21427(16) 0.29734(7) 0.0212(3) Uani 1 1 d . . . . .
N4 N 0.25431(6) 0.21975(15) 0.18618(7) 0.0169(2) Uani 1 1 d . . . . .
C1 C 0.51455(8) 0.0743(2) -0.11061(10) 0.0265(3) Uani 1 1 d . . . . .
H1 H 0.481563 0.005747 -0.136353 0.032 Uiso 1 1 calc R U . . .
C2 C 0.51822(9) 0.1473(2) -0.04489(10) 0.0260(3) Uani 1 1 d . . . . .
H2 H 0.488291 0.138712 -0.016268 0.031 Uiso 1 1 calc R U . . .
C3 C 0.57181(8) 0.2348(2) -0.02705(10) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.586092 0.298567 0.016211 0.031 Uiso 1 1 calc R U . . .
C4 C 0.60123(8) 0.2168(2) -0.08199(10) 0.0259(3) Uani 1 1 d . . . . .
H4 H 0.639716 0.266070 -0.084120 0.031 Uiso 1 1 calc R U . . .
C5 C 0.56611(8) 0.1173(2) -0.13356(11) 0.0269(4) Uani 1 1 d . . . . .
H5 H 0.575490 0.084599 -0.178338 0.032 Uiso 1 1 calc R U . . .
C6 C 0.49662(7) 0.51220(19) -0.11542(10) 0.0221(3) Uani 1 1 d . . . . .
H6 H 0.513685 0.575690 -0.072591 0.027 Uiso 1 1 calc R U . . .
C7 C 0.52253(9) 0.4890(2) -0.17296(11) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.561387 0.532867 -0.177257 0.036 Uiso 1 1 calc R U . . .
C8 C 0.48483(9) 0.3896(2) -0.22233(10) 0.0312(4) Uani 1 1 d . . . . .
H8 H 0.492484 0.352581 -0.267379 0.037 Uiso 1 1 calc R U . . .
C9 C 0.43464(8) 0.3506(2) -0.19620(8) 0.0241(3) Uani 1 1 d . . . . .
H9 H 0.400797 0.282218 -0.219702 0.029 Uiso 1 1 calc R U . . .
C10 C 0.44166(7) 0.42704(18) -0.12978(8) 0.0181(3) Uani 1 1 d . . . . .
C11 C 0.40188(7) 0.41980(18) -0.08486(8) 0.0180(3) Uani 1 1 d . . . . .
C12 C 0.36878(7) 0.41885(18) -0.04670(8) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.32752(7) 0.42981(18) -0.00324(8) 0.0166(3) Uani 1 1 d . . . . .
C14 C 0.28909(7) 0.55243(18) -0.01095(8) 0.0161(3) Uani 1 1 d . . . . .
H14 H 0.290847 0.623979 -0.045682 0.019 Uiso 1 1 calc R U . . .
C15 C 0.24877(6) 0.57397(17) 0.02965(7) 0.0148(3) Uani 1 1 d . . . . .
C16 C 0.24583(6) 0.46429(17) 0.08086(7) 0.0141(3) Uani 1 1 d . . . . .
C17 C 0.28435(7) 0.33921(17) 0.08905(8) 0.0151(3) Uani 1 1 d . . . . .
C18 C 0.32460(7) 0.32431(18) 0.04678(8) 0.0171(3) Uani 1 1 d . . . . .
H18 H 0.350189 0.240802 0.052534 0.021 Uiso 1 1 calc R U . . .
C19 C 0.20931(7) 0.71222(18) 0.02208(8) 0.0178(3) Uani 1 1 d . . . . .
C20 C 0.22188(9) 0.8188(2) -0.03276(10) 0.0273(4) Uani 1 1 d . . . . .
H20A H 0.212469 0.771489 -0.079821 0.041 Uiso 1 1 calc R U . . .
H20B H 0.264937 0.847441 -0.017719 0.041 Uiso 1 1 calc R U . . .
H20C H 0.196271 0.905753 -0.035811 0.041 Uiso 1 1 calc R U . . .
C21 C 0.14111(7) 0.6720(2) -0.00299(9) 0.0251(3) Uani 1 1 d . . . . .
H21A H 0.116513 0.761105 -0.008094 0.038 Uiso 1 1 calc R U . . .
H21B H 0.131324 0.607628 0.032462 0.038 Uiso 1 1 calc R U . . .
H21C H 0.132119 0.621703 -0.049297 0.038 Uiso 1 1 calc R U . . .
C22 C 0.22364(8) 0.79418(19) 0.09413(9) 0.0218(3) Uani 1 1 d . . . . .
H22A H 0.267272 0.816987 0.110459 0.033 Uiso 1 1 calc R U . . .
H22B H 0.212704 0.732694 0.129846 0.033 Uiso 1 1 calc R U . . .
H22C H 0.200048 0.885006 0.087905 0.033 Uiso 1 1 calc R U . . .
C23 C 0.28539(7) 0.22387(17) 0.14070(8) 0.0168(3) Uani 1 1 d . . . . .
H23 H 0.311701 0.143553 0.140788 0.020 Uiso 1 1 calc R U . . .
C24 C 0.25965(10) 0.0912(2) 0.23224(10) 0.0292(4) Uani 1 1 d . . . . .
H24A H 0.299955 0.044790 0.238652 0.035 Uiso 1 1 calc R U . . .
H24B H 0.227783 0.019243 0.209249 0.035 Uiso 1 1 calc R U . . .
C25 C 0.25274(9) 0.1336(2) 0.30314(10) 0.0304(4) Uani 1 1 d . . . . .
H25A H 0.287480 0.196536 0.328105 0.036 Uiso 1 1 calc R U . . .
H25B H 0.254089 0.044738 0.332516 0.036 Uiso 1 1 calc R U . . .
C26 C 0.20308(11) 0.2860(3) 0.36831(10) 0.0376(5) Uani 1 1 d . . . . .
H26A H 0.237591 0.353748 0.376894 0.056 Uiso 1 1 calc R U . . .
H26B H 0.211573 0.211606 0.406054 0.056 Uiso 1 1 calc R U . . .
H26C H 0.166162 0.339986 0.368692 0.056 Uiso 1 1 calc R U . . .
C27 C 0.14130(12) 0.1193(3) 0.28570(12) 0.0483(7) Uani 1 1 d . . . . .
H27A H 0.104714 0.178234 0.281728 0.072 Uiso 1 1 calc R U . . .
H27B H 0.147269 0.051654 0.326160 0.072 Uiso 1 1 calc R U . . .
H27C H 0.136348 0.063715 0.241354 0.072 Uiso 1 1 calc R U . . .
C28 C 0.31147(7) 0.56690(18) 0.29998(8) 0.0173(3) Uani 1 1 d . . . . .
C29 C 0.29263(8) 0.72487(19) 0.30676(9) 0.0236(3) Uani 1 1 d . . . . .
H29A H 0.270707 0.762477 0.259281 0.035 Uiso 1 1 calc R U . . .
H29B H 0.329065 0.784369 0.327036 0.035 Uiso 1 1 calc R U . . .
H29C H 0.266013 0.729219 0.338335 0.035 Uiso 1 1 calc R U . . .
C30 C 0.34699(8) 0.5078(2) 0.37357(9) 0.0237(3) Uani 1 1 d . . . . .
H30A H 0.358511 0.406068 0.368798 0.035 Uiso 1 1 calc R U . . .
H30B H 0.321379 0.512994 0.406271 0.035 Uiso 1 1 calc R U . . .
H30C H 0.383827 0.566606 0.392765 0.035 Uiso 1 1 calc R U . . .
C31 C 0.35132(8) 0.5605(2) 0.24880(9) 0.0241(3) Uani 1 1 d . . . . .
H31A H 0.328235 0.597587 0.201655 0.036 Uiso 1 1 calc R U . . .
H31B H 0.363462 0.459180 0.244135 0.036 Uiso 1 1 calc R U . . .
H31C H 0.387790 0.620580 0.267797 0.036 Uiso 1 1 calc R U . . .
C32 C 0.08769(7) 0.20206(19) 0.07613(9) 0.0214(3) Uani 1 1 d . . . . .
C33 C 0.07171(9) 0.0460(2) 0.09128(11) 0.0322(4) Uani 1 1 d . . . . .
H33A H 0.048091 0.000053 0.046524 0.048 Uiso 1 1 calc R U . . .
H33B H 0.047483 0.047273 0.125552 0.048 Uiso 1 1 calc R U . . .
H33C H 0.109294 -0.009503 0.111497 0.048 Uiso 1 1 calc R U . . .
C34 C 0.12334(9) 0.2015(2) 0.02033(10) 0.0316(4) Uani 1 1 d . . . . .
H34A H 0.098759 0.154994 -0.023784 0.047 Uiso 1 1 calc R U . . .
H34B H 0.161433 0.147091 0.039076 0.047 Uiso 1 1 calc R U . . .
H34C H 0.132653 0.302219 0.009955 0.047 Uiso 1 1 calc R U . . .
C35 C 0.02985(8) 0.2927(2) 0.04852(11) 0.0320(4) Uani 1 1 d . . . . .
H35A H 0.040734 0.392422 0.038677 0.048 Uiso 1 1 calc R U . . .
H35B H 0.007602 0.294906 0.084809 0.048 Uiso 1 1 calc R U . . .
H35C H 0.004031 0.248878 0.004334 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0777(4) 0.6093(12) 0.2362(6) 0.0158(17) Uani 0.623(5) 1 d . . P A 1
C37 C 0.0543(2) 0.5641(5) 0.2971(3) 0.0508(12) Uani 0.623(5) 1 d . . P A 1
H37A H 0.023427 0.634166 0.302433 0.076 Uiso 0.623(5) 1 calc R U P A 1
H37B H 0.088001 0.561647 0.341360 0.076 Uiso 0.623(5) 1 calc R U P A 1
H37C H 0.035911 0.466787 0.287599 0.076 Uiso 0.623(5) 1 calc R U P A 1
C38 C 0.10762(17) 0.7637(4) 0.2548(3) 0.0444(10) Uani 0.623(5) 1 d . . P A 1
H38A H 0.121470 0.799104 0.214453 0.067 Uiso 0.623(5) 1 calc R U P A 1
H38B H 0.142522 0.756637 0.297677 0.067 Uiso 0.623(5) 1 calc R U P A 1
H38C H 0.077572 0.831906 0.263741 0.067 Uiso 0.623(5) 1 calc R U P A 1
C39 C 0.0274(2) 0.6224(7) 0.1661(2) 0.0539(15) Uani 0.623(5) 1 d . . P A 1
H39A H 0.044804 0.656909 0.128421 0.081 Uiso 0.623(5) 1 calc R U P A 1
H39B H -0.003366 0.691982 0.171959 0.081 Uiso 0.623(5) 1 calc R U P A 1
H39C H 0.008429 0.526677 0.152757 0.081 Uiso 0.623(5) 1 calc R U P A 1
C1_1 C 0.0744(10) 0.609(3) 0.2319(13) 0.036(6) Uiso 0.377(5) 1 d . . P A 2
C2_1 C 0.0484(4) 0.6757(8) 0.1628(4) 0.0384(16) Uiso 0.377(5) 1 d . . P A 2
H2A_1 H 0.039159 0.600006 0.125671 0.058 Uiso 0.377(5) 1 calc R U P A 2
H2B_1 H 0.077514 0.745428 0.152983 0.058 Uiso 0.377(5) 1 calc R U P A 2
H2C_1 H 0.010733 0.726977 0.162785 0.058 Uiso 0.377(5) 1 calc R U P A 2
C3_1 C 0.0879(3) 0.7086(8) 0.2949(4) 0.0463(17) Uiso 0.377(5) 1 d . . P A 2
H3A_1 H 0.127314 0.709048 0.328250 0.056 Uiso 0.377(5) 1 calc R U P A 2
H3B_1 H 0.057053 0.771782 0.301794 0.056 Uiso 0.377(5) 1 calc R U P A 2
C4_1 C 0.0306(3) 0.4853(7) 0.2453(3) 0.0370(14) Uiso 0.377(5) 1 d . . P A 2
H4A_1 H -0.006744 0.529666 0.250876 0.055 Uiso 0.377(5) 1 calc R U P A 2
H4B_1 H 0.051229 0.431249 0.288897 0.055 Uiso 0.377(5) 1 calc R U P A 2
H4C_1 H 0.020338 0.418321 0.204303 0.055 Uiso 0.377(5) 1 calc R U P A 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'
Fe Fe 0.3463 0.8444 '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
O3 Zr1 O1 96.06(6) . . ?
O3 Zr1 O2 96.74(5) . . ?
O1 Zr1 O2 166.28(5) . . ?
O3 Zr1 O4 109.03(5) . . ?
O1 Zr1 O4 90.19(5) . . ?
O2 Zr1 O4 90.29(5) . . ?
O3 Zr1 N4 173.20(5) . . ?
O1 Zr1 N4 83.00(5) . . ?
O2 Zr1 N4 83.71(5) . . ?
O4 Zr1 N4 77.73(4) . . ?
O3 Zr1 N3 98.90(5) . . ?
O1 Zr1 N3 88.02(5) . . ?
O2 Zr1 N3 85.15(5) . . ?
O4 Zr1 N3 152.05(5) . . ?
N4 Zr1 N3 74.36(5) . . ?
C8 Fe1 C9 41.04(7) . . ?
C8 Fe1 C2 157.45(9) . . ?
C9 Fe1 C2 121.42(8) . . ?
C8 Fe1 C10 69.14(7) . . ?
C9 Fe1 C10 41.35(6) . . ?
C2 Fe1 C10 106.98(7) . . ?
C8 Fe1 C3 160.33(8) . . ?
C9 Fe1 C3 157.10(7) . . ?
C2 Fe1 C3 40.86(8) . . ?
C10 Fe1 C3 120.89(7) . . ?
C8 Fe1 C6 69.05(8) . . ?
C9 Fe1 C6 69.54(8) . . ?
C2 Fe1 C6 123.56(7) . . ?
C10 Fe1 C6 41.26(6) . . ?
C3 Fe1 C6 106.44(7) . . ?
C8 Fe1 C7 40.85(9) . . ?
C9 Fe1 C7 69.02(8) . . ?
C2 Fe1 C7 160.30(8) . . ?
C10 Fe1 C7 68.88(7) . . ?
C3 Fe1 C7 123.47(8) . . ?
C6 Fe1 C7 40.75(7) . . ?
C8 Fe1 C4 123.71(8) . . ?
C9 Fe1 C4 160.69(7) . . ?
C2 Fe1 C4 68.77(8) . . ?
C10 Fe1 C4 156.50(7) . . ?
C3 Fe1 C4 40.83(8) . . ?
C6 Fe1 C4 120.49(7) . . ?
C7 Fe1 C4 106.93(8) . . ?
C8 Fe1 C1 121.73(9) . . ?
C9 Fe1 C1 107.34(8) . . ?
C2 Fe1 C1 40.86(8) . . ?
C10 Fe1 C1 124.12(7) . . ?
C3 Fe1 C1 68.71(8) . . ?
C6 Fe1 C1 160.90(7) . . ?
C7 Fe1 C1 157.27(8) . . ?
C4 Fe1 C1 68.70(7) . . ?
C8 Fe1 C5 107.43(8) . . ?
C9 Fe1 C5 124.09(7) . . ?
C2 Fe1 C5 68.73(8) . . ?
C10 Fe1 C5 161.26(7) . . ?
C3 Fe1 C5 68.59(8) . . ?
C6 Fe1 C5 156.34(7) . . ?
C7 Fe1 C5 121.35(8) . . ?
C4 Fe1 C5 40.69(7) . . ?
C1 Fe1 C5 40.86(7) . . ?
C32 O1 Zr1 159.83(11) . . ?
C28 O2 Zr1 162.62(10) . . ?
C36 O3 Zr1 170.8(5) . . ?
C1_1 O3 Zr1 167.3(10) . . ?
C16 O4 Zr1 142.42(10) . . ?
C27 N3 C26 107.67(16) . . ?
C27 N3 C25 113.60(18) . . ?
C26 N3 C25 104.89(15) . . ?
C27 N3 Zr1 113.71(12) . . ?
C26 N3 Zr1 110.26(12) . . ?
C25 N3 Zr1 106.36(10) . . ?
C23 N4 C24 118.63(14) . . ?
C23 N4 Zr1 128.35(11) . . ?
C24 N4 Zr1 113.00(10) . . ?
C2 C1 C5 107.85(16) . . ?
C2 C1 Fe1 69.24(10) . . ?
C5 C1 Fe1 69.80(11) . . ?
C2 C1 H1 126.1 . . ?
C5 C1 H1 126.1 . . ?
Fe1 C1 H1 126.1 . . ?
C3 C2 C1 108.13(16) . . ?
C3 C2 Fe1 69.76(10) . . ?
C1 C2 Fe1 69.90(11) . . ?
C3 C2 H2 125.9 . . ?
C1 C2 H2 125.9 . . ?
Fe1 C2 H2 125.9 . . ?
C2 C3 C4 108.02(16) . . ?
C2 C3 Fe1 69.39(10) . . ?
C4 C3 Fe1 69.70(10) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.09(16) . . ?
C5 C4 Fe1 69.92(10) . . ?
C3 C4 Fe1 69.47(10) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C4 C5 C1 107.90(16) . . ?
C4 C5 Fe1 69.39(10) . . ?
C1 C5 Fe1 69.34(10) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.57(16) . . ?
C7 C6 Fe1 69.63(11) . . ?
C10 C6 Fe1 69.19(10) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 126.2 . . ?
C6 C7 C8 108.59(16) . . ?
C6 C7 Fe1 69.61(10) . . ?
C8 C7 Fe1 69.24(11) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 125.7 . . ?
C7 C8 C9 108.34(15) . . ?
C7 C8 Fe1 69.91(11) . . ?
C9 C8 Fe1 69.47(10) . . ?
C7 C8 H8 125.8 . . ?
C9 C8 H8 125.8 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C10 107.58(17) . . ?
C8 C9 Fe1 69.49(10) . . ?
C10 C9 Fe1 69.47(9) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C11 C10 C6 125.36(15) . . ?
C11 C10 C9 126.71(15) . . ?
C6 C10 C9 107.92(14) . . ?
C11 C10 Fe1 126.31(12) . . ?
C6 C10 Fe1 69.55(9) . . ?
C9 C10 Fe1 69.18(9) . . ?
C12 C11 C10 177.71(18) . . ?
C11 C12 C13 175.17(18) . . ?
C18 C13 C14 118.57(13) . . ?
C18 C13 C12 122.28(15) . . ?
C14 C13 C12 119.15(14) . . ?
C15 C14 C13 123.26(14) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 117.81(14) . . ?
C14 C15 C19 121.95(13) . . ?
C16 C15 C19 120.22(12) . . ?
O4 C16 C17 121.14(13) . . ?
O4 C16 C15 119.33(13) . . ?
C17 C16 C15 119.53(13) . . ?
C18 C17 C16 119.96(14) . . ?
C18 C17 C23 116.69(14) . . ?
C16 C17 C23 123.35(13) . . ?
C13 C18 C17 120.87(14) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C15 111.77(13) . . ?
C20 C19 C22 106.80(14) . . ?
C15 C19 C22 110.26(12) . . ?
C20 C19 C21 107.73(13) . . ?
C15 C19 C21 110.32(14) . . ?
C22 C19 C21 109.86(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C17 126.47(14) . . ?
N4 C23 H23 116.8 . . ?
C17 C23 H23 116.8 . . ?
N4 C24 C25 110.21(16) . . ?
N4 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
N4 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 N3 112.69(15) . . ?
C24 C25 H25A 109.1 . . ?
N3 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
N3 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 108.60(13) . . ?
O2 C28 C31 109.51(13) . . ?
C29 C28 C31 109.12(14) . . ?
O2 C28 C30 109.76(13) . . ?
C29 C28 C30 110.02(13) . . ?
C31 C28 C30 109.81(13) . . ?
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 . . ?
O1 C32 C33 109.15(14) . . ?
O1 C32 C35 108.54(14) . . ?
C33 C32 C35 110.29(15) . . ?
O1 C32 C34 109.44(14) . . ?
C33 C32 C34 109.82(16) . . ?
C35 C32 C34 109.57(16) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 112.5(7) . . ?
O3 C36 C39 112.4(7) . . ?
C37 C36 C39 112.6(6) . . ?
O3 C36 C38 103.5(6) . . ?
C37 C36 C38 107.4(7) . . ?
C39 C36 C38 107.8(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O3 C1_1 C2_1 109.6(15) . . ?
O3 C1_1 C3_1 112.6(16) . . ?
C2_1 C1_1 C3_1 116.3(17) . . ?
O3 C1_1 C4_1 99.6(15) . . ?
C2_1 C1_1 C4_1 110.1(16) . . ?
C3_1 C1_1 C4_1 107.3(14) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
C1_1 C3_1 H3A_1 120.0 . . ?
C1_1 C3_1 H3B_1 120.0 . . ?
H3A_1 C3_1 H3B_1 120.0 . . ?
C1_1 C4_1 H4A_1 109.5 . . ?
C1_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C1_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
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
Zr1 O3 1.9452(12) . ?
Zr1 O1 1.9823(12) . ?
Zr1 O2 1.9919(11) . ?
Zr1 O4 2.0522(10) . ?
Zr1 N4 2.3638(13) . ?
Zr1 N3 2.3968(14) . ?
Fe1 C8 2.0339(18) . ?
Fe1 C9 2.0337(17) . ?
Fe1 C2 2.0349(18) . ?
Fe1 C10 2.0377(16) . ?
Fe1 C3 2.0398(17) . ?
Fe1 C6 2.0425(18) . ?
Fe1 C7 2.0427(19) . ?
Fe1 C4 2.0428(17) . ?
Fe1 C1 2.0437(19) . ?
Fe1 C5 2.0498(18) . ?
O1 C32 1.4120(19) . ?
O2 C28 1.4041(18) . ?
O3 C36 1.385(8) . ?
O3 C1_1 1.42(2) . ?
O4 C16 1.3071(17) . ?
N3 C27 1.448(3) . ?
N3 C26 1.489(2) . ?
N3 C25 1.512(2) . ?
N4 C23 1.282(2) . ?
N4 C24 1.464(2) . ?
C1 C2 1.424(3) . ?
C1 C5 1.429(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.422(3) . ?
C2 H2 1.0000 . ?
C3 C4 1.424(3) . ?
C3 H3 1.0000 . ?
C4 C5 1.423(2) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.422(2) . ?
C6 C10 1.438(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.423(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.426(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.437(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.430(2) . ?
C11 C12 1.201(2) . ?
C12 C13 1.437(2) . ?
C13 C18 1.386(2) . ?
C13 C14 1.408(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(2) . ?
C15 C19 1.537(2) . ?
C16 C17 1.426(2) . ?
C17 C18 1.403(2) . ?
C17 C23 1.453(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(2) . ?
C19 C22 1.541(2) . ?
C19 C21 1.541(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 H23 0.9500 . ?
C24 C25 1.484(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
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 C29 1.526(2) . ?
C28 C31 1.529(2) . ?
C28 C30 1.530(2) . ?
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 . ?
C32 C33 1.524(3) . ?
C32 C35 1.524(2) . ?
C32 C34 1.531(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.490(10) . ?
C36 C39 1.518(12) . ?
C36 C38 1.568(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C1_1 C2_1 1.44(3) . ?
C1_1 C3_1 1.49(3) . ?
C1_1 C4_1 1.58(3) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 H3A_1 0.9500 . ?
C3_1 H3B_1 0.9500 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.2(2) . . . . ?
Fe1 C1 C2 C3 -59.50(12) . . . . ?
C5 C1 C2 Fe1 59.33(13) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
Fe1 C2 C3 C4 -59.20(13) . . . . ?
C1 C2 C3 Fe1 59.59(13) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
Fe1 C3 C4 C5 -59.47(13) . . . . ?
C2 C3 C4 Fe1 59.00(12) . . . . ?
C3 C4 C5 C1 0.4(2) . . . . ?
Fe1 C4 C5 C1 -58.83(13) . . . . ?
C3 C4 C5 Fe1 59.19(13) . . . . ?
C2 C1 C5 C4 -0.1(2) . . . . ?
Fe1 C1 C5 C4 58.86(13) . . . . ?
C2 C1 C5 Fe1 -58.98(13) . . . . ?
C10 C6 C7 C8 -0.6(2) . . . . ?
Fe1 C6 C7 C8 58.40(14) . . . . ?
C10 C6 C7 Fe1 -59.00(12) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
Fe1 C7 C8 C9 59.03(13) . . . . ?
C6 C7 C8 Fe1 -58.63(13) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
Fe1 C8 C9 C10 59.26(12) . . . . ?
C7 C8 C9 Fe1 -59.30(13) . . . . ?
C7 C6 C10 C11 179.96(16) . . . . ?
Fe1 C6 C10 C11 120.69(16) . . . . ?
C7 C6 C10 C9 0.56(19) . . . . ?
Fe1 C6 C10 C9 -58.71(12) . . . . ?
C7 C6 C10 Fe1 59.27(12) . . . . ?
C8 C9 C10 C11 -179.71(16) . . . . ?
Fe1 C9 C10 C11 -120.44(17) . . . . ?
C8 C9 C10 C6 -0.3(2) . . . . ?
Fe1 C9 C10 C6 58.95(12) . . . . ?
C8 C9 C10 Fe1 -59.26(13) . . . . ?
C18 C13 C14 C15 0.7(2) . . . . ?
C12 C13 C14 C15 -178.60(14) . . . . ?
C13 C14 C15 C16 -1.0(2) . . . . ?
C13 C14 C15 C19 177.41(14) . . . . ?
Zr1 O4 C16 C17 9.7(2) . . . . ?
Zr1 O4 C16 C15 -170.31(12) . . . . ?
C14 C15 C16 O4 -179.20(13) . . . . ?
C19 C15 C16 O4 2.3(2) . . . . ?
C14 C15 C16 C17 0.8(2) . . . . ?
C19 C15 C16 C17 -177.72(13) . . . . ?
O4 C16 C17 C18 179.73(13) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
O4 C16 C17 C23 -1.3(2) . . . . ?
C15 C16 C17 C23 178.69(14) . . . . ?
C14 C13 C18 C17 -0.1(2) . . . . ?
C12 C13 C18 C17 179.16(14) . . . . ?
C16 C17 C18 C13 -0.1(2) . . . . ?
C23 C17 C18 C13 -179.07(14) . . . . ?
C14 C15 C19 C20 -1.5(2) . . . . ?
C16 C15 C19 C20 176.95(14) . . . . ?
C14 C15 C19 C22 -120.09(15) . . . . ?
C16 C15 C19 C22 58.32(18) . . . . ?
C14 C15 C19 C21 118.38(16) . . . . ?
C16 C15 C19 C21 -63.21(18) . . . . ?
C24 N4 C23 C17 177.64(16) . . . . ?
Zr1 N4 C23 C17 -0.5(2) . . . . ?
C18 C17 C23 N4 176.88(15) . . . . ?
C16 C17 C23 N4 -2.1(2) . . . . ?
C23 N4 C24 C25 147.33(16) . . . . ?
Zr1 N4 C24 C25 -34.22(19) . . . . ?
N4 C24 C25 N3 55.5(2) . . . . ?
C27 N3 C25 C24 79.4(2) . . . . ?
C26 N3 C25 C24 -163.25(16) . . . . ?
Zr1 N3 C25 C24 -46.42(18) . . . . ?
Zr1 O2 C28 C29 75.4(4) . . . . ?
Zr1 O2 C28 C31 -43.6(4) . . . . ?
Zr1 O2 C28 C30 -164.2(3) . . . . ?
Zr1 O1 C32 C33 152.6(3) . . . . ?
Zr1 O1 C32 C35 -87.2(3) . . . . ?
Zr1 O1 C32 C34 32.4(4) . . . . ?
Zr1 O3 C1_1 C2_1 -36(6) . . . . ?
Zr1 O3 C1_1 C3_1 -167(3) . . . . ?
Zr1 O3 C1_1 C4_1 79(5) . . . . ?
