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#$Date: 2022-07-06 11:22:47 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061484.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_7061484
loop_
_publ_author_name
'Chuprin, Alexander S.'
'Dudkin, Semyon V.'
'Belova, Svetlana A.'
'Lebed, Ekaterina G.'
'Dorovatovskii, Pavel V.'
'Vologzhanina, Anna V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Synthesis and reactivity of the apically functionalized
 (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid
 phthalocyaninatoclathrochelate derivatives comprising reactive and vector
 terminal groups
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10863
_journal_page_last               10877
_journal_paper_doi               10.1039/D2NJ01560A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C63 H50 B Fe N17 O7 Zr'
_chemical_formula_sum            'C63 H50 B Fe N17 O7 Zr'
_chemical_formula_weight         1315.08
_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     dual
_audit_creation_date             2020-12-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.223(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.989(3)
_cell_length_b                   12.810(2)
_cell_length_c                   29.843(6)
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.19
_cell_volume                     8183(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1707
_diffrn_reflns_av_unetI/netI     0.2531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.689
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7744.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3 : heptane'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         25163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7442
_reflns_number_total             25163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01560a2.cif
_cod_data_source_block           ac90
_cod_depositor_comments
'Adding full bibliography for 7061481--7061484.cif.'
_cod_database_code               7061484
_shelxl_version_number           2014-3
_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_max   0.969
_shelx_estimated_absorpt_t_min   0.945
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C5A) = Uiso(C5) = Uiso(C4) = Uiso(C4A)
Uanis(C41) = Uanis(C42)
3. Others
 Fixed Sof: H3BC(0.5) H3BD(0.5) H3AA(0.5) H3AB(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H6AA(0.5) H6AB(0.5) H6BC(0.5) H6BD(0.5) H9AA(0.5)
 H9AB(0.5) H9BC(0.5) H9BD(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H12C(0.5) H12D(0.5) H12A(0.5) H12B(0.5) H15C(0.5) H15D(0.5)
 H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C4A(0.5)
 H4AA(0.5) H4AB(0.5) C17A(0.5) H17C(0.5) H17D(0.5) C16A(0.5) H16C(0.5)
 H16D(0.5) C11A(0.5) H11C(0.5) H11D(0.5) C10A(0.5) H10C(0.5) H10D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3BC,H3BD), C3(H3AA,H3AB), C4(H4A,H4B), C5(H5A,H5B), C6(H6AA,H6AB),
 C6(H6BC,H6BD), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12C,H12D), C12(H12A,H12B), C15(H15C,H15D), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C5A(H5AA,H5AB), C4A(H4AA,
 H4AB), C17A(H17C,H17D), C16A(H16C,H16D), C11A(H11C,H11D), C10A(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C42(H42), C43(H43),
  C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58),
 C59(H59), C60(H60), C61(H61)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.84155(2) 0.40708(3) 0.49719(2) 0.04838(12) Uani 1 1 d . . . . .
Fe1 Fe 0.69906(2) 0.46227(4) 0.54491(2) 0.04163(15) Uani 1 1 d . . . . .
O1 O 0.63817(11) 0.48471(19) 0.62084(8) 0.0545(7) Uani 1 1 d . . . . .
O2 O 0.83231(10) 0.50203(18) 0.55247(8) 0.0531(7) Uani 1 1 d . . . . .
O3 O 0.59884(11) 0.60008(19) 0.55530(8) 0.0547(7) Uani 1 1 d . . . . .
O4 O 0.75651(11) 0.4710(2) 0.46455(8) 0.0590(7) Uani 1 1 d . . . . .
O5 O 0.57124(10) 0.4154(2) 0.55012(8) 0.0518(7) Uani 1 1 d . . . . .
O6 O 0.78628(11) 0.30537(18) 0.52611(8) 0.0578(7) Uani 1 1 d . . . . .
O7 O 0.26909(15) 0.8099(3) 0.74137(10) 0.0985(11) Uani 1 1 d . . . . .
N1 N 0.69409(14) 0.4785(2) 0.60727(10) 0.0487(8) Uani 1 1 d . . . . .
N2 N 0.78336(13) 0.4977(2) 0.57378(11) 0.0476(8) Uani 1 1 d . . . . .
N3 N 0.64515(13) 0.5786(2) 0.53179(11) 0.0489(8) Uani 1 1 d . . . . .
N4 N 0.71308(13) 0.5119(2) 0.48684(10) 0.0487(8) Uani 1 1 d . . . . .
N5 N 0.62463(13) 0.3805(3) 0.53771(10) 0.0467(8) Uani 1 1 d . . . . .
N6 N 0.72810(14) 0.3282(2) 0.53123(10) 0.0500(8) Uani 1 1 d . . . . .
N7 N 0.36804(14) 0.6772(3) 0.68461(12) 0.0616(10) Uani 1 1 d . . . . .
N8 N 0.31477(15) 0.7215(2) 0.69383(12) 0.0685(10) Uani 1 1 d . . . . .
H8 H 0.2817 0.7258 0.6720 0.082 Uiso 1 1 calc R . . . .
N9 N 0.4503(3) 0.6709(5) 0.85625(17) 0.1289(18) Uani 1 1 d . . . . .
N10 N 0.85163(13) 0.4570(3) 0.42608(11) 0.0493(8) Uani 1 1 d . . . . .
N11 N 0.80786(14) 0.3057(3) 0.38037(11) 0.0537(9) Uani 1 1 d . . . . .
N12 N 0.84918(14) 0.2564(3) 0.45958(12) 0.0517(9) Uani 1 1 d . . . . .
N13 N 0.89106(17) 0.1413(3) 0.52386(15) 0.0614(10) Uani 1 1 d . . . . .
N14 N 0.92025(15) 0.3201(3) 0.54458(11) 0.0551(9) Uani 1 1 d . . . . .
N15 N 0.98009(15) 0.4648(4) 0.58527(12) 0.0629(10) Uani 1 1 d . . . . .
N16 N 0.92221(14) 0.5201(3) 0.50939(12) 0.0518(9) Uani 1 1 d . . . . .
N17 N 0.88771(17) 0.6333(3) 0.44402(14) 0.0583(10) Uani 1 1 d . . . . .
C1 C 0.74406(18) 0.5025(3) 0.63812(13) 0.0473(10) Uani 1 1 d . . . . .
C2 C 0.79737(17) 0.5060(3) 0.61873(14) 0.0477(10) Uani 1 1 d . . . . .
C3 C 0.86188(17) 0.5228(4) 0.64762(13) 0.0767(14) Uani 1 1 d . . . . .
H3BC H 0.8768 0.5913 0.6413 0.092 Uiso 0.5 1 calc R . P A 2
H3BD H 0.8899 0.4710 0.6399 0.092 Uiso 0.5 1 calc R . P A 2
H3AA H 0.8856 0.5659 0.6310 0.092 Uiso 0.5 1 calc R . P B 1
H3AB H 0.8831 0.4563 0.6541 0.092 Uiso 0.5 1 calc R . P B 1
C4 C 0.8619(4) 0.5145(7) 0.6988(3) 0.0671(13) Uiso 0.5 1 d . . P C 2
H4A H 0.9016 0.5391 0.7171 0.081 Uiso 0.5 1 calc R . P C 2
H4B H 0.8570 0.4421 0.7067 0.081 Uiso 0.5 1 calc R . P C 2
C5 C 0.8145(4) 0.5166(7) 0.7172(3) 0.0671(13) Uiso 0.5 1 d . . P C 1
H5A H 0.8174 0.5446 0.7478 0.081 Uiso 0.5 1 calc R . P C 1
H5B H 0.8263 0.4435 0.7200 0.081 Uiso 0.5 1 calc R . P C 1
C6 C 0.74595(17) 0.5281(3) 0.68758(12) 0.0657(12) Uani 1 1 d . . . . .
H6AA H 0.7185 0.4814 0.6992 0.079 Uiso 0.5 1 calc R . P C 1
H6AB H 0.7315 0.5990 0.6898 0.079 Uiso 0.5 1 calc R . P C 1
H6BC H 0.7409 0.4647 0.7041 0.079 Uiso 0.5 1 calc R . P C 2
H6BD H 0.7118 0.5749 0.6892 0.079 Uiso 0.5 1 calc R . P C 2
C7 C 0.64055(17) 0.6307(3) 0.49458(14) 0.0496(11) Uani 1 1 d . . . . .
C8 C 0.68501(17) 0.5954(3) 0.46926(13) 0.0545(11) Uani 1 1 d . . . . .
C9 C 0.6960(2) 0.6471(3) 0.42706(14) 0.0807(15) Uani 1 1 d . . . . .
H9AA H 0.7040 0.5951 0.4055 0.097 Uiso 0.5 1 calc R . P D 1
H9AB H 0.7319 0.6931 0.4349 0.097 Uiso 0.5 1 calc R . P D 1
H9BC H 0.6758 0.6080 0.3999 0.097 Uiso 0.5 1 calc R . P E 2
H9BD H 0.7404 0.6505 0.4282 0.097 Uiso 0.5 1 calc R . P E 2
C10 C 0.6366(5) 0.7103(7) 0.4053(3) 0.082(3) Uiso 0.5 1 d . . P F 1
H10A H 0.6453 0.7528 0.3806 0.098 Uiso 0.5 1 calc R . P F 1
H10B H 0.6036 0.6618 0.3918 0.098 Uiso 0.5 1 calc R . P F 1
C11 C 0.5939(4) 0.7358(8) 0.4254(3) 0.065(3) Uiso 0.5 1 d . . P F 2
H11A H 0.5673 0.7950 0.4141 0.078 Uiso 0.5 1 calc R . P F 2
H11B H 0.5793 0.6758 0.4060 0.078 Uiso 0.5 1 calc R . P F 2
C12 C 0.5933(2) 0.7126(3) 0.47560(14) 0.0748(14) Uani 1 1 d . . . . .
H12C H 0.6026 0.7759 0.4937 0.090 Uiso 0.5 1 calc R . P F 2
H12D H 0.5521 0.6887 0.4775 0.090 Uiso 0.5 1 calc R . P F 2
H12A H 0.5875 0.7575 0.5004 0.090 Uiso 0.5 1 calc R . P F 1
H12B H 0.5536 0.6793 0.4624 0.090 Uiso 0.5 1 calc R . P F 1
C13 C 0.62632(18) 0.2836(4) 0.52681(13) 0.0528(11) Uani 1 1 d . . . . .
C14 C 0.68674(19) 0.2531(3) 0.52036(13) 0.0536(11) Uani 1 1 d . . . . .
C15 C 0.6991(2) 0.1480(3) 0.50213(16) 0.0849(15) Uani 1 1 d . . . . .
H15C H 0.7251 0.1071 0.5265 0.102 Uiso 0.5 1 calc R . P G 2
H15D H 0.7213 0.1563 0.4777 0.102 Uiso 0.5 1 calc R . P G 2
H15A H 0.7408 0.1249 0.5171 0.102 Uiso 0.5 1 calc R . P H 1
H15B H 0.6966 0.1525 0.4693 0.102 Uiso 0.5 1 calc R . P H 1
C16 C 0.6347(5) 0.0888(8) 0.4828(3) 0.084(3) Uiso 0.5 1 d . . P I 2
H16A H 0.6132 0.1196 0.4538 0.101 Uiso 0.5 1 calc R . P I 2
H16B H 0.6426 0.0159 0.4774 0.101 Uiso 0.5 1 calc R . P I 2
C17 C 0.5826(4) 0.1173(7) 0.4883(4) 0.086(3) Uiso 0.5 1 d . . P I 1
H17A H 0.5815 0.1450 0.4578 0.103 Uiso 0.5 1 calc R . P I 1
H17B H 0.5504 0.0645 0.4859 0.103 Uiso 0.5 1 calc R . P I 1
C18 C 0.57345(19) 0.2079(3) 0.52275(15) 0.0726(13) Uani 1 1 d . . . . .
H18A H 0.5339 0.2432 0.5111 0.087 Uiso 0.5 1 calc R . P I 1
H18B H 0.5732 0.1787 0.5527 0.087 Uiso 0.5 1 calc R . P I 1
H18C H 0.5402 0.2264 0.4965 0.087 Uiso 0.5 1 calc R . P I 2
H18D H 0.5569 0.2115 0.5502 0.087 Uiso 0.5 1 calc R . P I 2
C19 C 0.52480(17) 0.5359(3) 0.59983(13) 0.0492(10) Uani 1 1 d . . . . .
C20 C 0.52479(19) 0.5500(4) 0.64626(14) 0.0815(15) Uani 1 1 d . . . . .
H20 H 0.5610 0.5351 0.6683 0.098 Uiso 1 1 calc R . . . .
C21 C 0.4735(2) 0.5849(4) 0.66044(14) 0.0869(16) Uani 1 1 d . . . . .
H21 H 0.4757 0.5936 0.6917 0.104 Uiso 1 1 calc R . . . .
C22 C 0.41879(17) 0.6075(3) 0.62915(14) 0.0521(11) Uani 1 1 d . . . . .
C23 C 0.41683(17) 0.5923(3) 0.58360(13) 0.0576(11) Uani 1 1 d . . . . .
H23 H 0.3800 0.6050 0.5618 0.069 Uiso 1 1 calc R . . . .
C24 C 0.46919(18) 0.5583(3) 0.56980(13) 0.0575(12) Uani 1 1 d . . . . .
H24 H 0.4666 0.5500 0.5385 0.069 Uiso 1 1 calc R . . . .
C25 C 0.36517(19) 0.6512(3) 0.64333(15) 0.0618(12) Uani 1 1 d . . . . .
H25 H 0.3279 0.6603 0.6215 0.074 Uiso 1 1 calc R . . . .
C26 C 0.3129(2) 0.7586(4) 0.73629(16) 0.0697(13) Uani 1 1 d . . . . .
C27 C 0.3642(2) 0.7278(4) 0.77601(17) 0.0751(14) Uani 1 1 d . . . . .
C28 C 0.3864(3) 0.6272(5) 0.7828(2) 0.1109(19) Uani 1 1 d . . . . .
H28 H 0.3731 0.5768 0.7602 0.133 Uiso 1 1 calc R . . . .
C29 C 0.4286(4) 0.6014(5) 0.8232(3) 0.138(2) Uani 1 1 d . . . . .
H29 H 0.4424 0.5327 0.8276 0.166 Uiso 1 1 calc R . . . .
C30 C 0.4299(3) 0.7617(5) 0.8487(2) 0.134(3) Uani 1 1 d . . . . .
H30 H 0.4460 0.8124 0.8705 0.161 Uiso 1 1 calc R . . . .
C31 C 0.3854(3) 0.7929(5) 0.8108(2) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.3700 0.8607 0.8094 0.133 Uiso 1 1 calc R . . . .
C32 C 0.85858(19) 0.5600(4) 0.41563(16) 0.0517(11) Uani 1 1 d . . . . .
C33 C 0.83005(19) 0.5773(4) 0.36792(16) 0.0573(11) Uani 1 1 d . . . . .
C34 C 0.8235(2) 0.6676(4) 0.34108(19) 0.0814(14) Uani 1 1 d . . . . .
H34 H 0.8377 0.7320 0.3537 0.098 Uiso 1 1 calc R . . . .
C35 C 0.7952(3) 0.6571(5) 0.2950(2) 0.0995(18) Uani 1 1 d . . . . .
H35 H 0.7882 0.7161 0.2764 0.119 Uiso 1 1 calc R . . . .
C36 C 0.7770(3) 0.5608(5) 0.27616(18) 0.1055(19) Uani 1 1 d . . . . .
H36 H 0.7597 0.5562 0.2447 0.127 Uiso 1 1 calc R . . . .
C37 C 0.7833(2) 0.4726(4) 0.30179(18) 0.0858(15) Uani 1 1 d . . . . .
H37 H 0.7709 0.4079 0.2887 0.103 Uiso 1 1 calc R . . . .
C38 C 0.80899(19) 0.4832(4) 0.34829(17) 0.0600(12) Uani 1 1 d . . . . .
C39 C 0.82185(17) 0.4065(4) 0.38565(15) 0.0521(10) Uani 1 1 d . . . . .
C40 C 0.82239(18) 0.2353(3) 0.41410(16) 0.0503(11) Uani 1 1 d . . . . .
C41 C 0.81498(19) 0.1258(3) 0.40632(17) 0.0685(9) Uani 1 1 d . . . . .
C42 C 0.79493(18) 0.0665(3) 0.36703(16) 0.0685(9) Uani 1 1 d . . . . .
H42 H 0.7815 0.0978 0.3383 0.082 Uiso 1 1 calc R . . . .
C43 C 0.7954(2) -0.0398(4) 0.3717(2) 0.1090(19) Uani 1 1 d . . . . .
H43 H 0.7819 -0.0812 0.3457 0.131 Uiso 1 1 calc R . . . .
C44 C 0.8158(3) -0.0878(4) 0.4148(2) 0.1047(18) Uani 1 1 d . . . . .
H44 H 0.8138 -0.1600 0.4171 0.126 Uiso 1 1 calc R . . . .
C45 C 0.8386(2) -0.0295(4) 0.45337(19) 0.0870(15) Uani 1 1 d . . . . .
H45 H 0.8542 -0.0610 0.4818 0.104 Uiso 1 1 calc R . . . .
C46 C 0.83748(18) 0.0789(4) 0.44863(16) 0.0625(12) Uani 1 1 d . . . . .
C47 C 0.85981(19) 0.1598(3) 0.48151(17) 0.0552(11) Uani 1 1 d . . . . .
C48 C 0.9204(2) 0.2138(4) 0.55206(16) 0.0600(12) Uani 1 1 d . . . . .
C49 C 0.9637(2) 0.1916(5) 0.59552(17) 0.0711(14) Uani 1 1 d . . . . .
C50 C 0.9813(2) 0.0982(4) 0.6181(2) 0.0976(16) Uani 1 1 d . . . . .
H50 H 0.9647 0.0345 0.6064 0.117 Uiso 1 1 calc R . . . .
C51 C 1.0261(3) 0.1063(6) 0.6602(2) 0.127(2) Uani 1 1 d . . . . .
H51 H 1.0393 0.0454 0.6765 0.152 Uiso 1 1 calc R . . . .
C52 C 1.0513(3) 0.1994(7) 0.6783(2) 0.134(3) Uani 1 1 d . . . . .
H52 H 1.0810 0.2009 0.7060 0.160 Uiso 1 1 calc R . . . .
C53 C 1.0323(2) 0.2894(5) 0.65512(18) 0.0982(18) Uani 1 1 d . . . . .
H53 H 1.0487 0.3532 0.6670 0.118 Uiso 1 1 calc R . . . .
C54 C 0.9881(2) 0.2852(4) 0.61362(17) 0.0692(13) Uani 1 1 d . . . . .
C55 C 0.9621(2) 0.3656(4) 0.58050(16) 0.0580(12) Uani 1 1 d . . . . .
C56 C 0.96183(18) 0.5346(4) 0.55219(17) 0.0578(12) Uani 1 1 d . . . . .
C57 C 0.9828(2) 0.6432(4) 0.55573(19) 0.0620(12) Uani 1 1 d . . . . .
C58 C 1.0200(2) 0.6989(5) 0.59247(18) 0.0802(14) Uani 1 1 d . . . . .
H58 H 1.0376 0.6663 0.6203 0.096 Uiso 1 1 calc R . . . .
C59 C 1.0295(2) 0.8033(5) 0.5859(2) 0.0890(17) Uani 1 1 d . . . . .
H59 H 1.0542 0.8424 0.6094 0.107 Uiso 1 1 calc R . . . .
C60 C 1.0028(2) 0.8496(4) 0.5451(2) 0.0895(16) Uani 1 1 d . . . . .
H60 H 1.0093 0.9207 0.5420 0.107 Uiso 1 1 calc R . . . .
C61 C 0.9662(2) 0.7959(4) 0.50758(18) 0.0740(14) Uani 1 1 d . . . . .
H61 H 0.9498 0.8283 0.4795 0.089 Uiso 1 1 calc R . . . .
C62 C 0.9560(2) 0.6920(4) 0.51507(19) 0.0630(12) Uani 1 1 d . . . . .
C63 C 0.91889(19) 0.6132(3) 0.48602(18) 0.0548(11) Uani 1 1 d . . . . .
B1 B 0.5844(2) 0.5073(4) 0.58135(15) 0.0483(12) Uani 1 1 d . . . . .
C5A C 0.8084(4) 0.5800(7) 0.7099(3) 0.0671(13) Uiso 0.5 1 d . . P C 2
H5AA H 0.8130 0.5842 0.7430 0.081 Uiso 0.5 1 calc R . P C 2
H5AB H 0.8096 0.6504 0.6981 0.081 Uiso 0.5 1 calc R . P C 2
C4A C 0.8581(4) 0.5767(7) 0.6931(3) 0.0671(13) Uiso 0.5 1 d . . P C 1
H4AA H 0.8995 0.5804 0.7132 0.081 Uiso 0.5 1 calc R . P C 1
H4AB H 0.8428 0.6475 0.6867 0.081 Uiso 0.5 1 calc R . P C 1
C17A C 0.5955(4) 0.0974(7) 0.5167(3) 0.072(3) Uiso 0.5 1 d . . P I 2
H17C H 0.6191 0.0721 0.5462 0.087 Uiso 0.5 1 calc R . P I 2
H17D H 0.5592 0.0527 0.5072 0.087 Uiso 0.5 1 calc R . P I 2
C16A C 0.6508(3) 0.0697(6) 0.5114(3) 0.056(2) Uiso 0.5 1 d . . P I 1
H16C H 0.6554 0.0604 0.5442 0.067 Uiso 0.5 1 calc R . P I 1
H16D H 0.6563 0.0025 0.4978 0.067 Uiso 0.5 1 calc R . P I 1
C11A C 0.6134(4) 0.7800(7) 0.4381(3) 0.060(3) Uiso 0.5 1 d . . P F 1
H11C H 0.5780 0.8204 0.4215 0.073 Uiso 0.5 1 calc R . P F 1
H11D H 0.6461 0.8281 0.4525 0.073 Uiso 0.5 1 calc R . P F 1
C10A C 0.6673(4) 0.7619(7) 0.4253(3) 0.067(3) Uiso 0.5 1 d . . P F 2
H10C H 0.6708 0.7987 0.3975 0.080 Uiso 0.5 1 calc R . P F 2
H10D H 0.6873 0.8027 0.4520 0.080 Uiso 0.5 1 calc R . P F 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'
B B 0.0013 0.0007 '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
O2 Zr1 O6 82.36(9) . . ?
O2 Zr1 N10 128.20(11) . . ?
O2 Zr1 N12 156.72(11) . . ?
O2 Zr1 N14 89.54(11) . . ?
O2 Zr1 N16 73.42(10) . . ?
O4 Zr1 O2 84.32(9) . . ?
O4 Zr1 O6 83.88(9) . . ?
O4 Zr1 N10 73.74(10) . . ?
O4 Zr1 N12 105.44(11) . . ?
O4 Zr1 N14 165.67(11) . . ?
O4 Zr1 N16 114.51(11) . . ?
O6 Zr1 N10 138.39(11) . . ?
O6 Zr1 N12 77.85(10) . . ?
O6 Zr1 N14 82.48(11) . . ?
O6 Zr1 N16 147.27(11) . . ?
N12 Zr1 N10 75.08(12) . . ?
N12 Zr1 N14 75.90(13) . . ?
N14 Zr1 N10 119.86(10) . . ?
N16 Zr1 N10 74.29(12) . . ?
N16 Zr1 N12 118.95(10) . . ?
N16 Zr1 N14 75.77(13) . . ?
N1 Fe1 N2 78.45(13) . . ?
N1 Fe1 N4 153.84(13) . . ?
N1 Fe1 N5 86.01(13) . . ?
N1 Fe1 N6 113.87(12) . . ?
N2 Fe1 N4 89.36(13) . . ?
N2 Fe1 N5 153.77(13) . . ?
N3 Fe1 N1 86.73(13) . . ?
N3 Fe1 N2 113.83(13) . . ?
N3 Fe1 N4 77.07(13) . . ?
N3 Fe1 N5 85.89(13) . . ?
N3 Fe1 N6 152.92(13) . . ?
N5 Fe1 N4 112.74(12) . . ?
N6 Fe1 N2 88.45(13) . . ?
N6 Fe1 N4 88.53(13) . . ?
N6 Fe1 N5 78.63(13) . . ?
N1 O1 B1 112.2(3) . . ?
N2 O2 Zr1 124.72(19) . . ?
N3 O3 B1 111.9(3) . . ?
N4 O4 Zr1 124.85(19) . . ?
N5 O5 B1 111.6(3) . . ?
N6 O6 Zr1 124.27(19) . . ?
O1 N1 Fe1 123.2(2) . . ?
C1 N1 Fe1 119.4(3) . . ?
C1 N1 O1 116.3(3) . . ?
O2 N2 Fe1 125.7(2) . . ?
C2 N2 Fe1 117.2(2) . . ?
C2 N2 O2 116.5(3) . . ?
O3 N3 Fe1 123.3(2) . . ?
C7 N3 Fe1 120.9(3) . . ?
C7 N3 O3 114.4(3) . . ?
O4 N4 Fe1 125.0(2) . . ?
C8 N4 Fe1 118.6(3) . . ?
C8 N4 O4 116.0(3) . . ?
O5 N5 Fe1 123.3(2) . . ?
C13 N5 Fe1 118.9(3) . . ?
C13 N5 O5 117.1(3) . . ?
O6 N6 Fe1 126.1(2) . . ?
C14 N6 Fe1 117.7(3) . . ?
C14 N6 O6 115.6(3) . . ?
C25 N7 N8 116.5(3) . . ?
N7 N8 H8 118.9 . . ?
C26 N8 N7 122.3(4) . . ?
C26 N8 H8 118.9 . . ?
C30 N9 C29 115.9(6) . . ?
C32 N10 Zr1 121.5(3) . . ?
C32 N10 C39 107.7(4) . . ?
C39 N10 Zr1 123.4(3) . . ?
C39 N11 C40 124.0(4) . . ?
C40 N12 Zr1 126.4(3) . . ?
C40 N12 C47 106.0(4) . . ?
C47 N12 Zr1 123.3(3) . . ?
C47 N13 C48 123.9(4) . . ?
C48 N14 Zr1 124.1(3) . . ?
C55 N14 Zr1 124.0(3) . . ?
C55 N14 C48 108.5(4) . . ?
C56 N15 C55 122.3(4) . . ?
C56 N16 Zr1 122.8(3) . . ?
C63 N16 Zr1 121.8(3) . . ?
C63 N16 C56 107.5(4) . . ?
C63 N17 C32 122.9(4) . . ?
N1 C1 C2 111.2(3) . . ?
N1 C1 C6 125.2(3) . . ?
C2 C1 C6 123.5(3) . . ?
N2 C2 C1 113.1(3) . . ?
N2 C2 C3 124.8(3) . . ?
C1 C2 C3 122.1(4) . . ?
C2 C3 H3BC 109.6 . . ?
C2 C3 H3BD 109.6 . . ?
C2 C3 H3AA 109.7 . . ?
C2 C3 H3AB 109.7 . . ?
C2 C3 C4 110.4(4) . . ?
C2 C3 C4A 109.7(4) . . ?
H3BC C3 H3BD 108.1 . . ?
H3AA C3 H3AB 108.2 . . ?
C4 C3 H3BC 109.6 . . ?
C4 C3 H3BD 109.6 . . ?
C4A C3 H3AA 109.7 . . ?
C4A C3 H3AB 109.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5A 110.5(6) . . ?
H4A C4 H4B 108.1 . . ?
C5A C4 H4A 109.5 . . ?
C5A C4 H4B 109.5 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4A C5 H5A 110.1 . . ?
C4A C5 H5B 110.1 . . ?
C4A C5 C6 108.2(6) . . ?
C1 C6 C5 109.8(4) . . ?
C1 C6 H6AA 109.7 . . ?
C1 C6 H6AB 109.7 . . ?
C1 C6 H6BC 109.7 . . ?
C1 C6 H6BD 109.7 . . ?
C1 C6 C5A 110.0(4) . . ?
C5 C6 H6AA 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6AA C6 H6AB 108.2 . . ?
H6BC C6 H6BD 108.2 . . ?
C5A C6 H6BC 109.7 . . ?
C5A C6 H6BD 109.7 . . ?
N3 C7 C8 111.3(3) . . ?
N3 C7 C12 127.3(3) . . ?
C8 C7 C12 121.3(4) . . ?
N4 C8 C7 111.6(4) . . ?
N4 C8 C9 124.0(4) . . ?
C7 C8 C9 124.4(4) . . ?
C8 C9 H9AA 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
C8 C9 H9BC 110.2 . . ?
C8 C9 H9BD 110.2 . . ?
C8 C9 C10 107.6(5) . . ?
C8 C9 C10A 107.3(4) . . ?
H9AA C9 H9AB 108.5 . . ?
H9BC C9 H9BD 108.5 . . ?
C10 C9 H9AA 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
C10A C9 H9BC 110.2 . . ?
C10A C9 H9BD 110.2 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11A C10 C9 114.8(7) . . ?
C11A C10 H10A 108.6 . . ?
C11A C10 H10B 108.6 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C12 C11 C10A 105.6(6) . . ?
C10A C11 H11A 110.6 . . ?
C10A C11 H11B 110.6 . . ?
C7 C12 C11 110.3(5) . . ?
C7 C12 H12C 109.6 . . ?
C7 C12 H12D 109.6 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C7 C12 C11A 112.0(4) . . ?
C11 C12 H12C 109.6 . . ?
C11 C12 H12D 109.6 . . ?
H12C C12 H12D 108.1 . . ?
H12A C12 H12B 107.9 . . ?
C11A C12 H12A 109.2 . . ?
C11A C12 H12B 109.2 . . ?
N5 C13 C14 112.1(4) . . ?
N5 C13 C18 125.4(4) . . ?
C14 C13 C18 122.5(4) . . ?
N6 C14 C13 112.2(4) . . ?
N6 C14 C15 125.1(4) . . ?
C13 C14 C15 122.8(4) . . ?
C14 C15 H15C 109.7 . . ?
C14 C15 H15D 109.7 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.8(5) . . ?
C14 C15 C16A 109.4(4) . . ?
H15C C15 H15D 108.2 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15C 109.7 . . ?
C16 C15 H15D 109.7 . . ?
C16A C15 H15A 109.8 . . ?
C16A C15 H15B 109.8 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C17A C16 C15 109.0(7) . . ?
C17A C16 H16A 109.9 . . ?
C17A C16 H16B 109.9 . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C18 C17 C16A 103.9(7) . . ?
C16A C17 H17A 111.0 . . ?
C16A C17 H17B 111.0 . . ?
C13 C18 C17 108.3(5) . . ?
C13 C18 H18A 110.0 . . ?
C13 C18 H18B 110.0 . . ?
C13 C18 H18C 109.6 . . ?
C13 C18 H18D 109.6 . . ?
C13 C18 C17A 110.5(5) . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
H18C C18 H18D 108.1 . . ?
C17A C18 H18C 109.6 . . ?
C17A C18 H18D 109.6 . . ?
C20 C19 B1 124.4(3) . . ?
C24 C19 C20 114.8(3) . . ?
C24 C19 B1 120.5(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C25 121.7(4) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 123.5(4) . . ?
C19 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N7 C25 C22 121.5(4) . . ?
N7 C25 H25 119.2 . . ?
C22 C25 H25 119.2 . . ?
O7 C26 N8 120.1(5) . . ?
O7 C26 C27 121.7(4) . . ?
N8 C26 C27 118.0(4) . . ?
C28 C27 C26 122.8(5) . . ?
C31 C27 C26 121.5(5) . . ?
C31 C27 C28 115.1(5) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
N9 C29 C28 122.7(6) . . ?
N9 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N9 C30 H30 117.4 . . ?
N9 C30 C31 125.3(6) . . ?
C31 C30 H30 117.4 . . ?
C27 C31 C30 121.1(5) . . ?
C27 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N10 C32 C33 109.1(4) . . ?
N17 C32 N10 126.7(4) . . ?
N17 C32 C33 124.2(4) . . ?
C34 C33 C32 131.3(5) . . ?
C38 C33 C32 108.4(4) . . ?
C38 C33 C34 120.2(5) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.0(5) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.3(5) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(5) . . ?
C38 C37 H37 121.6 . . ?
C33 C38 C37 122.4(5) . . ?
C33 C38 C39 106.0(4) . . ?
C37 C38 C39 131.6(5) . . ?
N10 C39 C38 108.6(4) . . ?
N11 C39 N10 127.2(4) . . ?
N11 C39 C38 124.2(4) . . ?
N11 C40 N12 125.8(4) . . ?
N11 C40 C41 122.9(4) . . ?
N12 C40 C41 111.2(4) . . ?
C42 C41 C40 133.0(5) . . ?
C42 C41 C46 120.9(4) . . ?
C46 C41 C40 106.0(4) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(5) . . ?
C46 C45 H45 121.2 . . ?
C41 C46 C45 121.3(5) . . ?
C41 C46 C47 107.8(4) . . ?
C45 C46 C47 130.9(5) . . ?
N12 C47 C46 109.0(4) . . ?
N13 C47 N12 127.3(4) . . ?
N13 C47 C46 123.3(4) . . ?
N13 C48 N14 127.6(4) . . ?
N13 C48 C49 123.8(5) . . ?
N14 C48 C49 108.4(5) . . ?
C50 C49 C48 131.2(6) . . ?
C54 C49 C48 107.3(5) . . ?
C54 C49 C50 121.5(5) . . ?
C49 C50 H50 122.2 . . ?
C49 C50 C51 115.5(6) . . ?
C51 C50 H50 122.2 . . ?
C50 C51 H51 118.3 . . ?
C52 C51 C50 123.4(7) . . ?
C52 C51 H51 118.3 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 121.0(5) . . ?
C49 C54 C55 107.1(5) . . ?
C53 C54 C55 131.7(6) . . ?
N14 C55 C54 108.6(5) . . ?
N15 C55 N14 128.3(4) . . ?
N15 C55 C54 123.0(5) . . ?
N15 C56 N16 128.1(4) . . ?
N15 C56 C57 123.5(5) . . ?
N16 C56 C57 108.4(5) . . ?
C58 C57 C56 131.2(5) . . ?
C62 C57 C56 107.7(5) . . ?
C62 C57 C58 121.0(5) . . ?
C57 C58 H58 121.2 . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 H58 121.2 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 118.2 . . ?
C59 C60 C61 123.5(5) . . ?
C61 C60 H60 118.2 . . ?
C60 C61 H61 122.3 . . ?
C62 C61 C60 115.4(5) . . ?
C62 C61 H61 122.3 . . ?
C57 C62 C61 122.1(5) . . ?
C57 C62 C63 106.3(5) . . ?
C61 C62 C63 131.6(5) . . ?
N16 C63 C62 110.0(4) . . ?
N17 C63 N16 127.7(4) . . ?
N17 C63 C62 122.3(5) . . ?
O1 B1 C19 109.9(3) . . ?
O3 B1 O1 109.9(3) . . ?
O3 B1 C19 106.9(3) . . ?
O5 B1 O1 110.2(3) . . ?
O5 B1 O3 109.7(3) . . ?
O5 B1 C19 110.2(3) . . ?
C4 C5A H5AA 109.9 . . ?
C4 C5A H5AB 109.9 . . ?
C6 C5A C4 108.8(6) . . ?
C6 C5A H5AA 109.9 . . ?
C6 C5A H5AB 109.9 . . ?
H5AA C5A H5AB 108.3 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C5 C4A C3 110.7(6) . . ?
C5 C4A H4AA 109.5 . . ?
C5 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C16 C17A C18 113.7(8) . . ?
C16 C17A H17C 108.8 . . ?
C16 C17A H17D 108.8 . . ?
C18 C17A H17C 108.8 . . ?
C18 C17A H17D 108.8 . . ?
H17C C17A H17D 107.7 . . ?
C15 C16A C17 106.9(6) . . ?
C15 C16A H16C 110.4 . . ?
C15 C16A H16D 110.4 . . ?
C17 C16A H16C 110.4 . . ?
C17 C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C10 C11A C12 109.6(7) . . ?
C10 C11A H11C 109.8 . . ?
C10 C11A H11D 109.8 . . ?
C12 C11A H11C 109.8 . . ?
C12 C11A H11D 109.8 . . ?
H11C C11A H11D 108.2 . . ?
C9 C10A C11 101.1(6) . . ?
C9 C10A H10C 111.6 . . ?
C9 C10A H10D 111.6 . . ?
C11 C10A H10C 111.6 . . ?
C11 C10A H10D 111.6 . . ?
H10C C10A H10D 109.4 . . ?
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 O2 2.097(2) . ?
Zr1 O4 2.070(2) . ?
Zr1 O6 2.097(2) . ?
Zr1 N10 2.275(3) . ?
Zr1 N12 2.258(3) . ?
Zr1 N14 2.262(3) . ?
Zr1 N16 2.253(3) . ?
Fe1 N1 1.900(3) . ?
Fe1 N2 1.912(3) . ?
Fe1 N3 1.888(3) . ?
Fe1 N4 1.936(3) . ?
Fe1 N5 1.914(3) . ?
Fe1 N6 1.908(3) . ?
O1 N1 1.382(3) . ?
O1 B1 1.495(5) . ?
O2 N2 1.371(3) . ?
O3 N3 1.390(3) . ?
O3 B1 1.493(5) . ?
O4 N4 1.385(3) . ?
O5 N5 1.384(3) . ?
O5 B1 1.489(5) . ?
O6 N6 1.355(3) . ?
O7 C26 1.205(5) . ?
N1 C1 1.299(4) . ?
N2 C2 1.310(4) . ?
N3 C7 1.280(4) . ?
N4 C8 1.286(4) . ?
N5 C13 1.286(4) . ?
N6 C14 1.313(4) . ?
N7 N8 1.385(4) . ?
N7 C25 1.264(4) . ?
N8 H8 0.8600 . ?
N8 C26 1.362(5) . ?
N9 C29 1.333(6) . ?
N9 C30 1.249(6) . ?
N10 C32 1.373(4) . ?
N10 C39 1.393(4) . ?
N11 C39 1.328(5) . ?
N11 C40 1.335(4) . ?
N12 C40 1.377(4) . ?
N12 C47 1.395(5) . ?
N13 C47 1.315(5) . ?
N13 C48 1.319(5) . ?
N14 C48 1.379(5) . ?
N14 C55 1.373(5) . ?
N15 C55 1.329(5) . ?
N15 C56 1.324(5) . ?
N16 C56 1.384(5) . ?
N16 C63 1.375(5) . ?
N17 C32 1.327(5) . ?
N17 C63 1.309(5) . ?
C1 C2 1.422(5) . ?
C1 C6 1.503(4) . ?
C2 C3 1.498(5) . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 C4 1.530(9) . ?
C3 C4A 1.541(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5A 1.542(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.570(8) . ?
C5 C4A 1.532(11) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C5A 1.534(9) . ?
C7 C8 1.438(5) . ?
C7 C12 1.493(5) . ?
C8 C9 1.491(5) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.547(9) . ?
C9 C10A 1.597(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11A 1.498(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(9) . ?
C11 C10A 1.649(11) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11A 1.556(9) . ?
C13 C14 1.439(5) . ?
C13 C18 1.497(5) . ?
C14 C15 1.501(5) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.595(10) . ?
C15 C16A 1.532(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17A 1.477(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.594(10) . ?
C17 C16A 1.621(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C17A 1.520(9) . ?
C19 C20 1.398(5) . ?
C19 C24 1.371(4) . ?
C19 B1 1.576(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C22 C23 1.364(4) . ?
C22 C25 1.453(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.490(6) . ?
C27 C28 1.377(6) . ?
C27 C31 1.329(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.436(5) . ?
C33 C34 1.396(5) . ?
C33 C38 1.373(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.353(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 C39 1.464(5) . ?
C40 C41 1.426(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.383(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.402(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 C47 1.435(5) . ?
C48 C49 1.451(6) . ?
C49 C50 1.384(6) . ?
C49 C54 1.374(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.411(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.360(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(6) . ?
C54 C55 1.451(6) . ?
C56 C57 1.462(6) . ?
C57 C58 1.404(6) . ?
C57 C62 1.372(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.360(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.402(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(5) . ?
C62 C63 1.453(6) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.357 -0.529 0.250 1599.7 225.6 ?
2 -0.557 -0.243 0.750 1599.7 224.2 ?
