#------------------------------------------------------------------------------
#$Date: 2022-07-06 11:22:47 +0300 (Wed, 06 Jul 2022) $
#$Revision: 276650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061482.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_7061482
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         'C57 H45 B Fe N14 O7 Zr, 3.5(C H Cl3)'
_chemical_formula_sum            'C60.5 H48.5 B Cl10.5 Fe N14 O7 Zr'
_chemical_formula_weight         1613.74
_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
_audit_creation_date             2020-06-17
_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                111.16(3)
_cell_angle_beta                 94.87(3)
_cell_angle_gamma                92.81(3)
_cell_formula_units_Z            2
_cell_length_a                   13.398(3)
_cell_length_b                   15.250(3)
_cell_length_c                   17.404(4)
_cell_measurement_reflns_used    846
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      4.01
_cell_volume                     3292.1(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45507
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.865
_diffrn_reflns_theta_min         3.222
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       plate
_exptl_crystal_F_000             1630
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3 : heptane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0163(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         14133
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0810
_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)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11559
_reflns_number_total             14133
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj01560a2.cif
_cod_data_source_block           sd207_chcl3
_cod_depositor_comments
'Adding full bibliography for 7061481--7061484.cif.'
_cod_original_cell_volume        3292.2(13)
_cod_original_formula_sum        'C60.50 H48.50 B Cl10.50 Fe N14 O7 Zr'
_cod_database_code               7061482
_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   0.781
_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
2. Restrained distances
 Cl1A-C0AA = Cl5A-C0AA = Cl10-C0AA
 1.78 with sigma of 0.005
 C10-C11
 1.5 with sigma of 0.02
 Cl1A-Cl10
 2.9 with sigma of 0.005
 Cl10-Cl5A
 2.9 with sigma of 0.005
 Cl5A-Cl1A
 2.9 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(C0) = Uiso(C11)
Uiso(C10) = Uiso(C5AA)
Uanis(O7B) = Uanis(O7A)
4. Others
 Fixed Sof: H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(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) H12A(0.5)
 H12B(0.5) H12C(0.5) H12D(0.5) H25(0.75) H25A(0.25) C0(0.5) H0A(0.5) H0B(0.5)
 C2AA(0.5) H2AA(0.5) H2AB(0.5) C3AA(0.5) H3AC(0.5) H3AD(0.5) C5AA(0.5)
 H5AA(0.5) H5AB(0.5) O7A(0.75) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) Cl1(0.25)
 Cl11(0.25) Cl12(0.25) C4S(0.25) H4S(0.25) Cl1A(0.25) Cl5A(0.25) Cl10(0.25)
 C0AA(0.25) H0AA(0.25) O7B(0.25)
5.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C0AA(H0AA)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C9(H9AA,H9AB),
 C9(H9BC,H9BD), C12(H12A,H12B), C12(H12C,H12D), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C0(H0A,H0B), C2AA(H2AA,H2AB), C3AA(H3AC,H3AD),
 C5AA(H5AA,H5AB), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C25(H25A), C29(H29),
 C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45),
  C46(H46), C47(H47), C48(H48), C53(H53), C54(H54), C55(H55), C56(H56)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Zr1 Zr 0.60287(3) 0.67373(4) 0.17759(3) 0.03744(16) Uani 1 1 d . . . . .
Fe1 Fe 0.82547(5) 0.75335(5) 0.34552(4) 0.03408(19) Uani 1 1 d . . . . .
O1 O 1.0235(3) 0.8535(3) 0.41196(19) 0.0367(8) Uani 1 1 d . . . . .
O2 O 0.7594(2) 0.6593(3) 0.16866(19) 0.0381(8) Uani 1 1 d . . . . .
O3 O 0.9868(3) 0.7129(3) 0.4471(2) 0.0376(8) Uani 1 1 d . . . . .
O4 O 0.6360(3) 0.6362(3) 0.2828(2) 0.0382(8) Uani 1 1 d . . . . .
O5 O 0.9066(2) 0.8585(3) 0.51541(19) 0.0367(8) Uani 1 1 d . . . . .
O6 O 0.6530(3) 0.8090(3) 0.2619(2) 0.0381(8) Uani 1 1 d . . . . .
N1 N 0.9531(3) 0.8127(3) 0.3430(2) 0.0355(9) Uani 1 1 d . . . . .
N2 N 0.8324(3) 0.7120(3) 0.2283(2) 0.0352(9) Uani 1 1 d . . . . .
N3 N 0.8972(3) 0.6805(3) 0.3959(2) 0.0372(10) Uani 1 1 d . . . . .
N4 N 0.7278(3) 0.6501(3) 0.3259(2) 0.0379(10) Uani 1 1 d . . . . .
N5 N 0.8280(3) 0.8444(3) 0.4547(2) 0.0362(9) Uani 1 1 d . . . . .
N6 N 0.7171(3) 0.8264(3) 0.3318(2) 0.0365(10) Uani 1 1 d . . . . .
N7 N 0.6218(3) 0.6610(3) 0.0465(2) 0.0401(10) Uani 1 1 d . . . . .
N8 N 0.6859(3) 0.5056(4) -0.0065(3) 0.0460(12) Uani 1 1 d . . . . .
N9 N 0.5827(3) 0.5171(3) 0.1043(3) 0.0414(11) Uani 1 1 d . . . . .
N10 N 0.4830(3) 0.4661(4) 0.1930(3) 0.0460(11) Uani 1 1 d . . . . .
N11 N 0.4544(3) 0.6282(3) 0.2079(3) 0.0399(10) Uani 1 1 d . . . . .
N12 N 0.3736(3) 0.7746(4) 0.2470(3) 0.0435(11) Uani 1 1 d . . . . .
N13 N 0.4964(3) 0.7719(3) 0.1513(3) 0.0400(10) Uani 1 1 d . . . . .
N14 N 0.5913(3) 0.8204(4) 0.0583(3) 0.0457(11) Uani 1 1 d . . . . .
C1 C 0.9834(4) 0.8031(4) 0.2704(3) 0.0366(11) Uani 1 1 d . . . . .
C2 C 0.9089(4) 0.7483(4) 0.2033(3) 0.0376(11) Uani 1 1 d . . . . .
C3 C 0.9200(4) 0.7336(5) 0.1144(3) 0.0470(14) Uani 1 1 d . . . . .
H3AA H 0.8826 0.7796 0.0979 0.056 Uiso 0.5 1 calc R . P A 1
H3AB H 0.8921 0.6692 0.0780 0.056 Uiso 0.5 1 calc R . P A 1
H3BC H 0.8601 0.7539 0.0901 0.056 Uiso 0.5 1 calc R . P B 2
H3BD H 0.9238 0.6656 0.0827 0.056 Uiso 0.5 1 calc R . P B 2
C6 C 1.0839(4) 0.8391(5) 0.2573(3) 0.0449(13) Uani 1 1 d . . . . .
H6AA H 1.1350 0.7961 0.2622 0.054 Uiso 0.5 1 calc R . P C 1
H6AB H 1.1039 0.9023 0.3002 0.054 Uiso 0.5 1 calc R . P C 1
H6BC H 1.1373 0.8218 0.2908 0.054 Uiso 0.5 1 calc R . P D 2
H6BD H 1.0878 0.9087 0.2759 0.054 Uiso 0.5 1 calc R . P D 2
C7 C 0.8529(4) 0.6026(4) 0.3967(3) 0.0383(12) Uani 1 1 d . . . . .
C8 C 0.7533(4) 0.5825(4) 0.3517(3) 0.0390(12) Uani 1 1 d . . . . .
C9 C 0.6883(4) 0.4952(4) 0.3407(3) 0.0462(13) Uani 1 1 d . . . . .
H9AA H 0.6832 0.4518 0.2821 0.055 Uiso 0.5 1 calc R . P E 1
H9AB H 0.6198 0.5123 0.3542 0.055 Uiso 0.5 1 calc R . P E 1
H9BC H 0.6982 0.4445 0.2879 0.055 Uiso 0.5 1 calc R . P F 2
H9BD H 0.6167 0.5083 0.3390 0.055 Uiso 0.5 1 calc R . P F 2
C12 C 0.8952(4) 0.5435(4) 0.4413(3) 0.0448(13) Uani 1 1 d . . . . .
H12A H 0.8929 0.5759 0.5016 0.054 Uiso 0.5 1 calc R . P G 1
H12B H 0.9664 0.5351 0.4313 0.054 Uiso 0.5 1 calc R . P G 1
H12C H 0.9598 0.5222 0.4206 0.054 Uiso 0.5 1 calc R . P H 2
H12D H 0.9089 0.5822 0.5012 0.054 Uiso 0.5 1 calc R . P H 2
C13 C 0.7636(4) 0.9077(4) 0.4706(3) 0.0354(11) Uani 1 1 d . . . . .
C14 C 0.6943(4) 0.8948(4) 0.3987(3) 0.0372(11) Uani 1 1 d . . . . .
C15 C 0.6091(4) 0.9545(4) 0.4012(3) 0.0397(12) Uani 1 1 d . . . . .
H15A H 0.5460 0.9200 0.4044 0.048 Uiso 1 1 calc R . . . .
H15B H 0.6013 0.9686 0.3499 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6287(4) 1.0472(4) 0.4771(3) 0.0437(13) Uani 1 1 d . . . . .
H16A H 0.6814 1.0884 0.4672 0.052 Uiso 1 1 calc R . . . .
H16B H 0.5665 1.0805 0.4844 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6617(4) 1.0301(4) 0.5557(3) 0.0437(13) Uani 1 1 d . . . . .
H17A H 0.6104 0.9866 0.5644 0.052 Uiso 1 1 calc R . . . .
H17B H 0.6669 1.0906 0.6037 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7635(4) 0.9876(4) 0.5511(3) 0.0391(12) Uani 1 1 d . . . . .
H18A H 0.8178 1.0366 0.5568 0.047 Uiso 1 1 calc R . . . .
H18B H 0.7764 0.9648 0.5973 0.047 Uiso 1 1 calc R . . . .
C19 C 1.0853(4) 0.8564(4) 0.5559(3) 0.0368(11) Uani 1 1 d . . . . .
C20 C 1.0972(4) 0.9528(4) 0.6064(3) 0.0397(12) Uani 1 1 d . . . . .
H20 H 1.0602 0.9959 0.5900 0.048 Uiso 1 1 calc R . . . .
C21 C 1.1620(4) 0.9867(4) 0.6796(3) 0.0453(13) Uani 1 1 d . . . . .
H21 H 1.1686 1.0522 0.7123 0.054 Uiso 1 1 calc R . . . .
C22 C 1.2165(5) 0.9260(5) 0.7051(4) 0.0508(14) Uani 1 1 d . . . . .
C23 C 1.2073(5) 0.8304(5) 0.6557(4) 0.0573(16) Uani 1 1 d . . . . .
H23 H 1.2450 0.7878 0.6722 0.069 Uiso 1 1 calc R . . . .
C24 C 1.1435(5) 0.7971(5) 0.5824(4) 0.0500(14) Uani 1 1 d . . . . .
H24 H 1.1391 0.7318 0.5491 0.060 Uiso 1 1 calc R . . . .
C25 C 1.2817(7) 0.9615(6) 0.7838(5) 0.075(2) Uani 1 1 d . . . . .
H25 H 1.2962 1.0278 0.8105 0.090 Uiso 0.75 1 calc R . P I 1
H25A H 1.3484 0.9437 0.7872 0.090 Uiso 0.25 1 calc R . P J 2
C27 C 0.6338(4) 0.7395(4) 0.0272(3) 0.0431(13) Uani 1 1 d . . . . .
C28 C 0.7020(4) 0.7241(5) -0.0369(3) 0.0468(14) Uani 1 1 d . . . . .
C29 C 0.7410(5) 0.7828(5) -0.0735(4) 0.0557(16) Uani 1 1 d . . . . .
H29 H 0.7218 0.8451 -0.0608 0.067 Uiso 1 1 calc R . . . .
C30 C 0.8103(5) 0.7459(6) -0.1302(4) 0.0644(19) Uani 1 1 d . . . . .
H30 H 0.8402 0.7842 -0.1560 0.077 Uiso 1 1 calc R . . . .
C31 C 0.8362(5) 0.6536(5) -0.1492(4) 0.0599(18) Uani 1 1 d . . . . .
H31 H 0.8831 0.6305 -0.1882 0.072 Uiso 1 1 calc R . . . .
C32 C 0.7964(4) 0.5952(5) -0.1135(3) 0.0503(15) Uani 1 1 d . . . . .
H32 H 0.8146 0.5324 -0.1272 0.060 Uiso 1 1 calc R . . . .
C33 C 0.7278(4) 0.6315(5) -0.0564(3) 0.0473(14) Uani 1 1 d . . . . .
C34 C 0.6766(4) 0.5925(5) -0.0039(3) 0.0449(14) Uani 1 1 d . . . . .
C35 C 0.6407(4) 0.4705(4) 0.0425(3) 0.0427(13) Uani 1 1 d . . . . .
C36 C 0.6482(4) 0.3754(4) 0.0388(3) 0.0476(14) Uani 1 1 d . . . . .
C37 C 0.7020(5) 0.3025(5) -0.0085(4) 0.0522(15) Uani 1 1 d . . . . .
H37 H 0.7399 0.3091 -0.0501 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6976(5) 0.2205(5) 0.0077(4) 0.0588(17) Uani 1 1 d . . . . .
H38 H 0.7348 0.1703 -0.0226 0.071 Uiso 1 1 calc R . . . .
C39 C 0.6407(5) 0.2089(5) 0.0668(4) 0.0608(17) Uani 1 1 d . . . . .
H39 H 0.6394 0.1507 0.0754 0.073 Uiso 1 1 calc R . . . .
C40 C 0.5857(5) 0.2796(5) 0.1138(4) 0.0558(16) Uani 1 1 d . . . . .
H40 H 0.5463 0.2715 0.1540 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5911(4) 0.3630(4) 0.0988(3) 0.0474(14) Uani 1 1 d . . . . .
C42 C 0.5482(4) 0.4530(4) 0.1365(3) 0.0452(13) Uani 1 1 d . . . . .
C43 C 0.4391(4) 0.5464(4) 0.2236(3) 0.0432(13) Uani 1 1 d . . . . .
C44 C 0.3613(4) 0.5573(5) 0.2792(3) 0.0465(14) Uani 1 1 d . . . . .
C45 C 0.3196(4) 0.4955(5) 0.3124(4) 0.0536(15) Uani 1 1 d . . . . .
H45 H 0.3420 0.4344 0.3011 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2436(5) 0.5271(6) 0.3631(4) 0.0599(17) Uani 1 1 d . . . . .
H46 H 0.2134 0.4870 0.3871 0.072 Uiso 1 1 calc R . . . .
C47 C 0.2113(5) 0.6170(5) 0.3788(4) 0.0588(17) Uani 1 1 d . . . . .
H47 H 0.1591 0.6364 0.4135 0.071 Uiso 1 1 calc R . . . .
C48 C 0.2522(4) 0.6787(5) 0.3460(4) 0.0512(15) Uani 1 1 d . . . . .
H48 H 0.2300 0.7399 0.3578 0.061 Uiso 1 1 calc R . . . .
C49 C 0.3287(4) 0.6468(4) 0.2942(3) 0.0439(13) Uani 1 1 d . . . . .
C50 C 0.3871(4) 0.6903(4) 0.2488(3) 0.0426(13) Uani 1 1 d . . . . .
C51 C 0.4224(4) 0.8111(4) 0.2011(3) 0.0406(12) Uani 1 1 d . . . . .
C52 C 0.4048(4) 0.9023(4) 0.1952(3) 0.0433(13) Uani 1 1 d . . . . .
C53 C 0.3396(4) 0.9701(5) 0.2313(4) 0.0505(15) Uani 1 1 d . . . . .
H53 H 0.2946 0.9615 0.2678 0.061 Uiso 1 1 calc R . . . .
C54 C 0.3429(5) 1.0496(5) 0.2121(4) 0.0574(16) Uani 1 1 d . . . . .
H54 H 0.2994 1.0969 0.2366 0.069 Uiso 1 1 calc R . . . .
C55 C 0.4073(5) 1.0645(5) 0.1584(4) 0.0581(16) Uani 1 1 d . . . . .
H55 H 0.4079 1.1213 0.1475 0.070 Uiso 1 1 calc R . . . .
C56 C 0.4713(5) 0.9948(5) 0.1202(4) 0.0516(15) Uani 1 1 d . . . . .
H56 H 0.5145 1.0024 0.0821 0.062 Uiso 1 1 calc R . . . .
C57 C 0.4691(4) 0.9153(4) 0.1400(3) 0.0444(13) Uani 1 1 d . . . . .
C58 C 0.5244(4) 0.8323(4) 0.1130(3) 0.0421(12) Uani 1 1 d . . . . .
B1 B 1.0002(4) 0.8186(4) 0.4800(3) 0.0357(12) Uani 1 1 d . . . . .
C0 C 0.8334(13) 0.4434(13) 0.4107(11) 0.058(2) Uiso 0.5 1 d . . P K 1
H0A H 0.8573 0.4027 0.3583 0.069 Uiso 0.5 1 calc R . P K 1
H0B H 0.8486 0.4143 0.4523 0.069 Uiso 0.5 1 calc R . P K 1
C2AA C 1.0332(7) 0.7471(8) 0.1051(6) 0.033(2) Uiso 0.5 1 d . . P L 1
H2AA H 1.0416 0.7444 0.0484 0.039 Uiso 0.5 1 calc R . P L 1
H2AB H 1.0691 0.6960 0.1146 0.039 Uiso 0.5 1 calc R . P L 1
C3AA C 1.0779(8) 0.8449(8) 0.1699(6) 0.038(2) Uiso 0.5 1 d . . P L 1
H3AC H 1.1459 0.8607 0.1576 0.045 Uiso 0.5 1 calc R . P L 1
H3AD H 1.0345 0.8947 0.1675 0.045 Uiso 0.5 1 calc R . P L 1
C5AA C 0.7322(14) 0.4441(15) 0.3979(12) 0.068(3) Uiso 0.5 1 d . . P K 1
H5AA H 0.7074 0.4734 0.4527 0.082 Uiso 0.5 1 calc R . P K 1
H5AB H 0.7031 0.3777 0.3744 0.082 Uiso 0.5 1 calc R . P K 1
O7A O 1.3181(7) 0.9112(7) 0.8164(5) 0.102(3) Uani 0.75 1 d . . P M 1
C4 C 1.0145(9) 0.7893(10) 0.1066(7) 0.047(3) Uiso 0.5 1 d . . P L 2
H4A H 1.0347 0.7586 0.0503 0.056 Uiso 0.5 1 calc R . P L 2
H4B H 0.9973 0.8536 0.1123 0.056 Uiso 0.5 1 calc R . P L 2
C5 C 1.0999(10) 0.7973(10) 0.1667(8) 0.053(3) Uiso 0.5 1 d . . P L 2
H5A H 1.1553 0.8363 0.1572 0.063 Uiso 0.5 1 calc R . P L 2
H5B H 1.1228 0.7335 0.1553 0.063 Uiso 0.5 1 calc R . P L 2
C10 C 0.7165(13) 0.4639(15) 0.4131(12) 0.068(3) Uiso 0.5 1 d D . P K 2
H10A H 0.6907 0.5074 0.4634 0.082 Uiso 0.5 1 calc R . P K 2
H10B H 0.6836 0.4000 0.4006 0.082 Uiso 0.5 1 calc R . P K 2
C11 C 0.8274(12) 0.4623(13) 0.4302(11) 0.058(2) Uiso 0.5 1 d D . P K 2
H11A H 0.8391 0.4472 0.4808 0.069 Uiso 0.5 1 calc R . P K 2
H11B H 0.8485 0.4087 0.3840 0.069 Uiso 0.5 1 calc R . P K 2
Cl1S Cl 0.93622(14) 0.46385(16) 0.06256(10) 0.0692(5) Uani 1 1 d . . . . .
Cl2S Cl 1.01507(12) 0.55242(12) 0.23510(10) 0.0589(4) Uani 1 1 d . . . . .
Cl3S Cl 0.86952(13) 0.38981(13) 0.18211(10) 0.0612(4) Uani 1 1 d . . . . .
C1S C 0.9092(5) 0.4919(5) 0.1651(4) 0.0556(16) Uani 1 1 d . . . . .
H1S H 0.8533 0.5344 0.1748 0.067 Uiso 1 1 calc R . . . .
Cl4S Cl 0.4943(2) 0.8057(2) 0.62253(13) 0.1127(10) Uani 1 1 d . . . . .
Cl5S Cl 0.54844(15) 0.73728(16) 0.45541(12) 0.0758(6) Uani 1 1 d . . . . .
Cl6S Cl 0.5196(3) 0.6115(2) 0.5406(2) 0.1347(12) Uani 1 1 d . . . . .
C2S C 0.4778(6) 0.7129(6) 0.5258(5) 0.078(2) Uani 1 1 d . . . . .
H2S H 0.4050 0.7013 0.5037 0.094 Uiso 1 1 calc R . . . .
Cl7S Cl 0.77302(14) 0.73248(15) 0.62078(12) 0.0727(5) Uani 1 1 d . . . . .
Cl8S Cl 0.91592(14) 0.88389(14) 0.73020(11) 0.0653(5) Uani 1 1 d . . . . .
Cl9S Cl 0.96343(14) 0.69001(15) 0.68402(10) 0.0666(5) Uani 1 1 d . . . . .
C3S C 0.9007(5) 0.7704(5) 0.6514(4) 0.0574(17) Uani 1 1 d . . . . .
H3S H 0.9315 0.7744 0.6024 0.069 Uiso 1 1 calc R . . . .
Cl1 Cl 1.0425(8) 0.9950(8) 0.0320(7) 0.095(3) Uani 0.25 1 d . . P N -2
Cl11 Cl 0.9185(7) 1.1545(6) 0.1029(5) 0.065(2) Uiso 0.25 1 d . . P N -2
Cl12 Cl 0.8619(7) 1.0115(6) -0.0561(5) 0.059(2) Uiso 0.25 1 d . . P N -2
C4S C 0.921(2) 1.039(2) 0.048(2) 0.074(8) Uiso 0.25 1 d . . P N -2
H4S H 0.8825 1.0024 0.0746 0.089 Uiso 0.25 1 calc R . P N -2
Cl1A Cl 0.9420(6) 1.1597(4) 0.0883(4) 0.059(2) Uiso 0.25 1 d D . P O -1
Cl5A Cl 0.8341(6) 1.0116(5) -0.0558(3) 0.0440(18) Uiso 0.25 1 d D . P O -1
Cl10 Cl 0.8983(5) 0.9718(4) 0.0906(3) 0.0574(15) Uani 0.25 1 d D . P O -1
C0AA C 0.8534(7) 1.0592(5) 0.0545(4) 0.055(6) Uiso 0.25 1 d D . P O -1
H0AA H 0.7882 1.0782 0.0768 0.066 Uiso 0.25 1 calc R . P O -1
O7B O 1.242(2) 1.024(2) 0.8551(16) 0.102(3) Uani 0.25 1 d . . P M 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3680 1.0610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.6180 0.7240 '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 N7 75.94(15) . . ?
O2 Zr1 N9 85.35(15) . . ?
O2 Zr1 N11 150.68(17) . . ?
O2 Zr1 N13 133.56(16) . . ?
O4 Zr1 O2 82.01(13) . . ?
O4 Zr1 N7 152.07(15) . . ?
O4 Zr1 N9 85.67(16) . . ?
O4 Zr1 N11 74.20(15) . . ?
O4 Zr1 N13 132.62(14) . . ?
O6 Zr1 O2 83.57(14) . . ?
O6 Zr1 O4 82.81(15) . . ?
O6 Zr1 N7 111.08(16) . . ?
O6 Zr1 N9 165.00(16) . . ?
O6 Zr1 N11 109.66(15) . . ?
O6 Zr1 N13 73.89(15) . . ?
N9 Zr1 N7 75.75(18) . . ?
N11 Zr1 N7 119.82(16) . . ?
N11 Zr1 N9 76.12(16) . . ?
N11 Zr1 N13 75.76(17) . . ?
N13 Zr1 N7 75.28(16) . . ?
N13 Zr1 N9 121.10(17) . . ?
N1 Fe1 N2 79.31(17) . . ?
N1 Fe1 N4 156.08(18) . . ?
N1 Fe1 N6 111.90(19) . . ?
N2 Fe1 N6 88.20(17) . . ?
N3 Fe1 N1 86.47(19) . . ?
N3 Fe1 N2 113.04(18) . . ?
N3 Fe1 N4 79.13(19) . . ?
N3 Fe1 N5 85.92(18) . . ?
N3 Fe1 N6 154.72(17) . . ?
N4 Fe1 N2 88.83(18) . . ?
N4 Fe1 N6 88.16(19) . . ?
N5 Fe1 N1 86.21(17) . . ?
N5 Fe1 N2 155.1(2) . . ?
N5 Fe1 N4 111.41(18) . . ?
N5 Fe1 N6 78.46(18) . . ?
N1 O1 B1 110.5(4) . . ?
N2 O2 Zr1 123.6(3) . . ?
N3 O3 B1 110.6(4) . . ?
N4 O4 Zr1 124.4(3) . . ?
N5 O5 B1 112.1(3) . . ?
N6 O6 Zr1 123.9(3) . . ?
O1 N1 Fe1 123.9(3) . . ?
C1 N1 Fe1 118.6(4) . . ?
C1 N1 O1 116.8(4) . . ?
O2 N2 Fe1 125.8(3) . . ?
C2 N2 Fe1 117.1(3) . . ?
C2 N2 O2 116.5(4) . . ?
O3 N3 Fe1 123.9(3) . . ?
C7 N3 Fe1 119.2(4) . . ?
C7 N3 O3 115.5(4) . . ?
O4 N4 Fe1 126.1(4) . . ?
C8 N4 Fe1 117.9(4) . . ?
C8 N4 O4 115.9(5) . . ?
O5 N5 Fe1 122.8(3) . . ?
C13 N5 Fe1 119.9(4) . . ?
C13 N5 O5 116.1(4) . . ?
O6 N6 Fe1 126.8(3) . . ?
C14 N6 Fe1 117.6(4) . . ?
C14 N6 O6 115.1(4) . . ?
C27 N7 Zr1 120.6(3) . . ?
C27 N7 C34 108.1(4) . . ?
C34 N7 Zr1 121.8(4) . . ?
C34 N8 C35 122.6(5) . . ?
C35 N9 Zr1 124.1(4) . . ?
C42 N9 Zr1 122.8(3) . . ?
C42 N9 C35 107.2(5) . . ?
C43 N10 C42 122.3(5) . . ?
C43 N11 Zr1 122.3(3) . . ?
C43 N11 C50 107.9(4) . . ?
C50 N11 Zr1 123.8(4) . . ?
C50 N12 C51 123.1(5) . . ?
C51 N13 Zr1 123.6(4) . . ?
C58 N13 Zr1 121.8(3) . . ?
C58 N13 C51 108.1(5) . . ?
C27 N14 C58 121.8(5) . . ?
N1 C1 C2 111.4(4) . . ?
N1 C1 C6 125.3(5) . . ?
C2 C1 C6 123.2(4) . . ?
N2 C2 C1 113.0(4) . . ?
N2 C2 C3 124.4(5) . . ?
C1 C2 C3 122.6(4) . . ?
C2 C3 H3AA 110.0 . . ?
C2 C3 H3AB 110.0 . . ?
C2 C3 H3BC 109.3 . . ?
C2 C3 H3BD 109.3 . . ?
C2 C3 C2AA 108.7(5) . . ?
C2 C3 C4 111.5(6) . . ?
H3AA C3 H3AB 108.3 . . ?
H3BC C3 H3BD 108.0 . . ?
C2AA C3 H3AA 110.0 . . ?
C2AA C3 H3AB 110.0 . . ?
C4 C3 H3BC 109.3 . . ?
C4 C3 H3BD 109.3 . . ?
C1 C6 H6AA 109.8 . . ?
C1 C6 H6AB 109.8 . . ?
C1 C6 H6BC 109.6 . . ?
C1 C6 H6BD 109.6 . . ?
C1 C6 C3AA 109.2(6) . . ?
C1 C6 C5 110.2(6) . . ?
H6AA C6 H6AB 108.3 . . ?
H6BC C6 H6BD 108.1 . . ?
C3AA C6 H6AA 109.8 . . ?
C3AA C6 H6AB 109.8 . . ?
C5 C6 H6BC 109.6 . . ?
C5 C6 H6BD 109.6 . . ?
N3 C7 C8 111.3(5) . . ?
N3 C7 C12 125.4(5) . . ?
C8 C7 C12 123.2(5) . . ?
N4 C8 C7 112.3(5) . . ?
N4 C8 C9 125.8(5) . . ?
C7 C8 C9 121.8(5) . . ?
C8 C9 H9AA 109.4 . . ?
C8 C9 H9AB 109.4 . . ?
C8 C9 H9BC 109.9 . . ?
C8 C9 H9BD 109.9 . . ?
C8 C9 C5AA 111.2(9) . . ?
C8 C9 C10 109.0(9) . . ?
H9AA C9 H9AB 108.0 . . ?
H9BC C9 H9BD 108.3 . . ?
C5AA C9 H9AA 109.4 . . ?
C5AA C9 H9AB 109.4 . . ?
C10 C9 H9BC 109.9 . . ?
C10 C9 H9BD 109.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.3 . . ?
C7 C12 H12D 109.3 . . ?
C7 C12 C0 110.7(8) . . ?
H12A C12 H12B 108.1 . . ?
H12C C12 H12D 107.9 . . ?
C0 C12 H12A 109.5 . . ?
C0 C12 H12B 109.5 . . ?
C11 C12 C7 111.8(9) . . ?
C11 C12 H12C 109.3 . . ?
C11 C12 H12D 109.3 . . ?
N5 C13 C14 111.6(4) . . ?
N5 C13 C18 125.0(5) . . ?
C14 C13 C18 123.4(5) . . ?
N6 C14 C13 112.2(4) . . ?
N6 C14 C15 125.3(5) . . ?
C13 C14 C15 122.5(4) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C14 C15 C16 110.0(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.5(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C18 C17 110.0(4) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 B1 120.0(5) . . ?
C24 C19 C20 116.4(5) . . ?
C24 C19 B1 123.2(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.0(6) . . ?
C21 C22 C25 120.3(6) . . ?
C23 C22 C25 120.7(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C22 C25 H25 118.2 . . ?
C22 C25 H25A 121.1 . . ?
O7A C25 C22 123.6(8) . . ?
O7A C25 H25 118.2 . . ?
O7B C25 C22 117.9(12) . . ?
O7B C25 H25A 121.1 . . ?
N7 C27 C28 110.0(5) . . ?
N14 C27 N7 128.1(5) . . ?
N14 C27 C28 121.9(6) . . ?
C29 C28 C27 131.9(6) . . ?
C29 C28 C33 122.3(5) . . ?
C33 C28 C27 105.8(5) . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.7(7) . . ?
C30 C29 H29 121.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.4(6) . . ?
C33 C32 H32 121.3 . . ?
C28 C33 C34 107.3(5) . . ?
C32 C33 C28 120.5(6) . . ?
C32 C33 C34 132.1(6) . . ?
N7 C34 C33 108.8(5) . . ?
N8 C34 N7 128.7(5) . . ?
N8 C34 C33 122.5(5) . . ?
N8 C35 N9 127.2(6) . . ?
N8 C35 C36 123.1(5) . . ?
N9 C35 C36 109.7(5) . . ?
C37 C36 C35 132.2(6) . . ?
C37 C36 C41 120.3(6) . . ?
C41 C36 C35 107.5(5) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.2(6) . . ?
C38 C37 H37 121.4 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.1(6) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(7) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.4(6) . . ?
C41 C40 H40 121.8 . . ?
C36 C41 C42 105.1(6) . . ?
C40 C41 C36 122.3(6) . . ?
C40 C41 C42 132.7(6) . . ?
N9 C42 C41 110.4(5) . . ?
N10 C42 N9 127.2(5) . . ?
N10 C42 C41 122.4(6) . . ?
N10 C43 N11 128.4(5) . . ?
N10 C43 C44 122.1(6) . . ?
N11 C43 C44 109.4(5) . . ?
C45 C44 C43 131.1(6) . . ?
C45 C44 C49 122.4(5) . . ?
C49 C44 C43 106.5(5) . . ?
C44 C45 H45 121.5 . . ?
C44 C45 C46 117.0(6) . . ?
C46 C45 H45 121.5 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.5(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 H48 121.5 . . ?
C47 C48 C49 116.9(6) . . ?
C49 C48 H48 121.5 . . ?
C44 C49 C48 120.4(6) . . ?
C44 C49 C50 107.2(5) . . ?
C48 C49 C50 132.4(6) . . ?
N11 C50 C49 108.9(5) . . ?
N12 C50 N11 127.5(5) . . ?
N12 C50 C49 123.5(5) . . ?
N12 C51 N13 127.5(5) . . ?
N12 C51 C52 123.8(5) . . ?
N13 C51 C52 108.7(5) . . ?
C53 C52 C51 132.8(5) . . ?
C53 C52 C57 120.4(6) . . ?
C57 C52 C51 106.8(5) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 C52 117.4(6) . . ?
C54 C53 H53 121.3 . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.0(6) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.5(7) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.6(6) . . ?
C57 C56 H56 121.2 . . ?
C52 C57 C58 106.4(5) . . ?
C56 C57 C52 121.9(5) . . ?
C56 C57 C58 131.7(5) . . ?
N13 C58 C57 109.9(4) . . ?
N14 C58 N13 127.7(5) . . ?
N14 C58 C57 122.4(6) . . ?
O1 B1 C19 111.3(4) . . ?
O3 B1 O1 110.4(4) . . ?
O3 B1 O5 110.0(4) . . ?
O3 B1 C19 110.5(5) . . ?
O5 B1 O1 110.0(4) . . ?
O5 B1 C19 104.6(4) . . ?
C12 C0 H0A 108.4 . . ?
C12 C0 H0B 108.4 . . ?
H0A C0 H0B 107.5 . . ?
C5AA C0 C12 115.5(15) . . ?
C5AA C0 H0A 108.4 . . ?
C5AA C0 H0B 108.4 . . ?
C3 C2AA H2AA 109.9 . . ?
C3 C2AA H2AB 109.9 . . ?
C3 C2AA C3AA 108.8(8) . . ?
H2AA C2AA H2AB 108.3 . . ?
C3AA C2AA H2AA 109.9 . . ?
C3AA C2AA H2AB 109.9 . . ?
C6 C3AA C2AA 108.3(8) . . ?
C6 C3AA H3AC 110.0 . . ?
C6 C3AA H3AD 110.0 . . ?
C2AA C3AA H3AC 110.0 . . ?
C2AA C3AA H3AD 110.0 . . ?
H3AC C3AA H3AD 108.4 . . ?
C9 C5AA H5AA 107.6 . . ?
C9 C5AA H5AB 107.6 . . ?
C0 C5AA C9 118.7(17) . . ?
C0 C5AA H5AA 107.6 . . ?
C0 C5AA H5AB 107.6 . . ?
H5AA C5AA H5AB 107.1 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.1(10) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C4 C5 C6 117.2(10) . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.6(15) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C12 C11 C10 120.9(15) . . ?
C12 C11 H11A 107.1 . . ?
C12 C11 H11B 107.1 . . ?
C10 C11 H11A 107.1 . . ?
C10 C11 H11B 107.1 . . ?
H11A C11 H11B 106.8 . . ?
Cl1S C1S Cl2S 110.5(3) . . ?
Cl1S C1S H1S 108.3 . . ?
Cl2S C1S H1S 108.3 . . ?
Cl3S C1S Cl1S 110.7(4) . . ?
Cl3S C1S Cl2S 110.7(4) . . ?
Cl3S C1S H1S 108.3 . . ?
Cl4S C2S Cl6S 107.5(5) . . ?
Cl4S C2S H2S 109.8 . . ?
Cl5S C2S Cl4S 111.4(5) . . ?
Cl5S C2S Cl6S 108.6(4) . . ?
Cl5S C2S H2S 109.8 . . ?
Cl6S C2S H2S 109.8 . . ?
Cl7S C3S Cl8S 110.9(3) . . ?
Cl7S C3S H3S 108.0 . . ?
Cl8S C3S H3S 108.0 . . ?
Cl9S C3S Cl7S 111.2(4) . . ?
Cl9S C3S Cl8S 110.6(4) . . ?
Cl9S C3S H3S 108.0 . . ?
Cl1 C4S Cl12 103.4(18) . . ?
Cl1 C4S H4S 108.7 . . ?
Cl11 C4S Cl1 117.0(19) . . ?
Cl11 C4S Cl12 110.0(19) . . ?
Cl11 C4S H4S 108.7 . . ?
Cl12 C4S H4S 108.7 . . ?
Cl1A C0AA Cl5A 109.7(4) . . ?
Cl1A C0AA H0AA 109.3 . . ?
Cl5A C0AA H0AA 109.3 . . ?
Cl10 C0AA Cl1A 110.1(4) . . ?
Cl10 C0AA Cl5A 109.1(4) . . ?
Cl10 C0AA H0AA 109.3 . . ?
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 2.133(3) . ?
Zr1 O4 2.126(4) . ?
Zr1 O6 2.091(4) . ?
Zr1 N7 2.256(4) . ?
Zr1 N9 2.255(5) . ?
Zr1 N11 2.241(4) . ?
Zr1 N13 2.254(5) . ?
Fe1 N1 1.907(4) . ?
Fe1 N2 1.918(4) . ?
Fe1 N3 1.896(5) . ?
Fe1 N4 1.908(5) . ?
Fe1 N5 1.903(4) . ?
Fe1 N6 1.923(5) . ?
O1 N1 1.388(5) . ?
O1 B1 1.510(7) . ?
O2 N2 1.352(5) . ?
O3 N3 1.385(5) . ?
O3 B1 1.499(7) . ?
O4 N4 1.351(5) . ?
O5 N5 1.377(5) . ?
O5 B1 1.503(6) . ?
O6 N6 1.363(5) . ?
N1 C1 1.320(6) . ?
N2 C2 1.320(6) . ?
N3 C7 1.307(7) . ?
N4 C8 1.313(7) . ?
N5 C13 1.298(6) . ?
N6 C14 1.323(6) . ?
N7 C27 1.362(8) . ?
N7 C34 1.387(6) . ?
N8 C34 1.322(8) . ?
N8 C35 1.329(7) . ?
N9 C35 1.383(6) . ?
N9 C42 1.371(8) . ?
N10 C42 1.338(7) . ?
N10 C43 1.336(7) . ?
N11 C43 1.378(8) . ?
N11 C50 1.386(6) . ?
N12 C50 1.318(8) . ?
N12 C51 1.323(7) . ?
N13 C51 1.385(6) . ?
N13 C58 1.373(7) . ?
N14 C27 1.332(7) . ?
N14 C58 1.334(6) . ?
C1 C2 1.439(7) . ?
C1 C6 1.495(7) . ?
C2 C3 1.503(6) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C2AA 1.551(11) . ?
C3 C4 1.532(13) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C3AA 1.552(12) . ?
C6 C5 1.512(13) . ?
C7 C8 1.447(7) . ?
C7 C12 1.489(8) . ?
C8 C9 1.497(8) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C5AA 1.57(2) . ?
C9 C10 1.53(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C0 1.585(19) . ?
C12 C11 1.443(19) . ?
C13 C14 1.440(7) . ?
C13 C18 1.489(6) . ?
C14 C15 1.488(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.407(7) . ?
C19 C24 1.395(8) . ?
C19 B1 1.584(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(9) . ?
C22 C23 1.393(9) . ?
C22 C25 1.465(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 H25A 0.9500 . ?
C25 O7A 1.206(11) . ?
C25 O7B 1.43(3) . ?
C27 C28 1.464(6) . ?
C28 C29 1.379(9) . ?
C28 C33 1.396(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(7) . ?
C33 C34 1.456(8) . ?
C35 C36 1.437(9) . ?
C36 C37 1.397(8) . ?
C36 C41 1.405(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(9) . ?
C41 C42 1.461(8) . ?
C43 C44 1.458(7) . ?
C44 C45 1.390(9) . ?
C44 C49 1.393(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.410(7) . ?
C49 C50 1.454(8) . ?
C51 C52 1.459(8) . ?
C52 C53 1.393(8) . ?
C52 C57 1.403(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(9) . ?
C57 C58 1.447(8) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C5AA 1.36(2) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.562(14) . ?
C3AA H3AC 0.9900 . ?
C3AA H3AD 0.9900 . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.453(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.494(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Cl1S C1S 1.753(6) . ?
Cl2S C1S 1.764(7) . ?
Cl3S C1S 1.752(8) . ?
C1S H1S 1.0000 . ?
Cl4S C2S 1.753(9) . ?
Cl5S C2S 1.739(7) . ?
Cl6S C2S 1.766(10) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.752(7) . ?
Cl8S C3S 1.767(7) . ?
Cl9S C3S 1.747(7) . ?
C3S H3S 1.0000 . ?
Cl1 C4S 1.80(3) . ?
Cl11 C4S 1.67(3) . ?
Cl12 C4S 1.80(3) . ?
C4S H4S 1.0000 . ?
Cl1A C0AA 1.777(5) . ?
Cl5A C0AA 1.779(5) . ?
Cl10 C0AA 1.775(5) . ?
C0AA H0AA 1.0000 . ?
