#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:11:45 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256051 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558029.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_1558029
loop_
_publ_author_name
'Zee, David Z.'
'Harris, T. David'
_publ_section_title
;
 Enhancing catalytic alkane hydroxylation by tuning the outer coordination
 sphere in a heme-containing metal-organic framework.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              5447
_journal_page_last               5452
_journal_paper_doi               10.1039/d0sc01796e
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C168 H108 Cl3 Fe3 N12 O64 Zr12'
_chemical_formula_sum            'C168 H108 Cl3 Fe3 N12 O64 Zr12'
_chemical_formula_weight         4687.20
_chemical_melting_point          ?
_chemical_name_common            PCN-224'FeCl
_chemical_name_systematic        '[FeCl(TCPP)]3[ZrO4(OH)4(CH3CO2)6]2'
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-24
_audit_creation_method
;
Olex2 1.3
(compiled 2019.11.21 svn.r41b79517 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.4891(9)
_cell_length_b                   38.4891(9)
_cell_length_c                   38.4891(9)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.721
_cell_measurement_theta_min      3.631
_cell_volume                     57018(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2017)'
_computing_data_collection       'APEX2 V2017.3 (Bruker, 2017)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            167138
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        63.832
_diffrn_reflns_theta_max         63.832
_diffrn_reflns_theta_min         3.248
_diffrn_source                   microsource
_diffrn_source_current           0.64
_diffrn_source_power             0.0286336
_diffrn_source_voltage           44.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.687
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0422 before and 0.0334 after correction.
The Ratio of minimum to maximum transmission is 0.8727.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.546
_exptl_crystal_description       cuboctahedral
_exptl_crystal_F_000             9284
_exptl_crystal_recrystallization_method
'See Experimental Section in Supporting Information'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1299P)²+126.4133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             4417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01796e2.cif
_cod_data_source_block           PCN-224'FeCl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1558028--1558030.cif.

 Adding full bibliography for 1558028--1558030.cif.
;
_cod_original_cell_volume        57018(4)
_cod_database_code               1558029
_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_max   0.591
_shelx_estimated_absorpt_t_min   0.555
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C10A-O4 \\sim O4A-C10
 with sigma of 0.04
 C9-O4 \\sim O4A-C9A
 with sigma of 0.02
3. Restrained planarity
 O4, O4_$2, C9, C10
 with sigma of 0.1
 O4A_$1, O4A, C9A, C10A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 0.9A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 0.9A
Uanis(C10) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 Zr1, O1, O2, O4, C9, C10, O2A, O4A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Fe1, Cl1, O3, N1, C1, C2, C3, C4, C5, C6, C7, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O4A)=1-FVAR(1)
 Sof(C9A)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=0.5*(1-FVAR(2))
 Sof(C9)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=0.5*FVAR(2)
 Sof(O4)=FVAR(1)
 Sof(O2A)=0.5*(1-FVAR(3))
 Sof(O2)=0.5*FVAR(3)
 Fixed Sof: Fe1(0.125) Cl1(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8)
7.b Idealised Me refined with riding coordinates:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_olex2_exptl_crystal_mounting_method
; 
In a solvent-free, dinitrogen-filled glovebox, activated crystals were coated 
with Paratone-N oil. The crystals were removed from the glovebox. A suitable 
single crystal was mounted on a MiTeGen loop, and cooled under a stream of N2 
at 100 K for collection.
;
_olex2_submission_original_sample_id PCN-224'FeCl
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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 0.29310(2) 0.29310(2) 0.22862(2) 0.1322(7) Uani 1 2 d S T P . .
Fe1 Fe 0.26494(19) 0.500000 0.000000 0.139(5) Uani 0.5 4 d S T P . .
Cl1 Cl 0.3228(5) 0.500000 0.000000 0.191(6) Uani 0.5 4 d S T P . .
O1 O 0.28189(19) 0.28189(19) 0.28189(19) 0.095(3) Uani 1 6 d S T P . .
O3 O 0.27801(13) 0.32775(11) 0.18577(12) 0.135(2) Uani 1 1 d . . . . .
N1 N 0.2501(3) 0.500000 0.05212(12) 0.145(4) Uani 1 2 d S T P . .
C1 C 0.250000 0.33107(12) 0.16893(12) 0.123(3) Uani 1 2 d S T P . .
C2 C 0.250000 0.35894(11) 0.14106(11) 0.112(3) Uani 1 2 d S T P . .
C3 C 0.2797(2) 0.37781(14) 0.13533(14) 0.126(3) Uani 1 1 d . . . . .
H3 H 0.300047 0.373313 0.148550 0.151 Uiso 1 1 calc R U . . .
C4 C 0.2797(3) 0.40377(14) 0.10982(14) 0.140(3) Uani 1 1 d . . . . .
H4 H 0.299941 0.417351 0.105788 0.167 Uiso 1 1 calc R U . . .
C5 C 0.250000 0.40931(12) 0.09069(12) 0.130(4) Uani 1 2 d S T P . .
C6 C 0.250000 0.43705(9) 0.06295(9) 0.147(5) Uani 1 2 d S T P . .
C7 C 0.2492(3) 0.47165(11) 0.07362(10) 0.146(4) Uani 1 1 d . . . . .
C8 C 0.2471(3) 0.48256(11) 0.10913(10) 0.159(4) Uani 1 1 d . . . . .
H8 H 0.245962 0.467890 0.128944 0.191 Uiso 1 1 calc R U . . .
O2 O 0.2636(3) 0.2636(3) 0.2098(5) 0.105(5) Uani 0.56(3) 2 d S T P . 1
O4 O 0.3431(4) 0.2918(4) 0.2493(4) 0.151(5) Uani 0.608(15) 1 d D U P . 1
C9 C 0.3571(5) 0.2740(5) 0.2740(5) 0.239(16) Uani 0.608(15) 2 d DS T P . 1
C10 C 0.3936(6) 0.2821(12) 0.2821(12) 0.45(4) Uani 0.608(15) 2 d DS TU P . 1
H10A H 0.408671 0.272239 0.264131 0.674 Uiso 0.304(7) 1 calc R U P . 1
H10B H 0.399668 0.272120 0.304724 0.674 Uiso 0.304(7) 1 calc R U P . 1
H10C H 0.396689 0.307368 0.282871 0.674 Uiso 0.304(7) 1 calc R U P . 1
O2A O 0.2442(3) 0.3158(5) 0.2442(3) 0.088(7) Uani 0.44(3) 2 d S T P . 2
O4A O 0.3524(6) 0.3107(7) 0.2539(7) 0.178(9) Uani 0.392(15) 1 d D U P . 2
C9A C 0.3429(7) 0.3429(7) 0.2606(8) 0.179(14) Uani 0.392(15) 2 d DS T P . 2
C10A C 0.3681(8) 0.3681(8) 0.2756(16) 0.32(3) Uani 0.392(15) 2 d DS T P . 2
H10D H 0.391360 0.363201 0.266566 0.479 Uiso 0.196(7) 1 calc R U P . 2
H10E H 0.368173 0.365831 0.300978 0.479 Uiso 0.392(15) 2 calc R U P . 2
H10F H 0.361241 0.391742 0.269208 0.479 Uiso 0.196(7) 1 calc R U P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
O1 Zr1 O3 141.99(9) . . ?
O1 Zr1 O3 141.99(9) . 68 ?
O1 Zr1 O2 70.1(4) . 84 ?
O1 Zr1 O2 70.1(4) . 83 ?
O1 Zr1 O2A 68.9(2) . . ?
O1 Zr1 O2A 68.9(2) . 12 ?
O1 Zr1 O4A 82.5(6) . . ?
O1 Zr1 O4A 82.5(6) . 68 ?
O3 Zr1 O3 75.99(17) . 68 ?
O3 Zr1 O2 82.6(3) . 84 ?
O3 Zr1 O2 133.5(5) . 83 ?
O3 Zr1 O2 82.6(3) 68 83 ?
O3 Zr1 O2 133.5(5) 68 84 ?
O3 Zr1 O4A 79.4(5) 68 . ?
O3 Zr1 O4A 111.0(6) 68 68 ?
O3 Zr1 O4A 79.4(5) . 68 ?
O3 Zr1 O4A 111.0(6) . . ?
O2 Zr1 O1 97.7(6) . . ?
O2 Zr1 O3 85.0(4) . 68 ?
O2 Zr1 O3 85.0(4) . . ?
O2 Zr1 O2 52.1(8) . 84 ?
O2 Zr1 O2 83.2(9) 83 84 ?
O2 Zr1 O2 52.1(8) . 83 ?
O2 Zr1 O4 137.4(5) . . ?
O2 Zr1 O4 137.4(5) . 68 ?
O2 Zr1 O2A 79.2(8) . 12 ?
O2 Zr1 O4A 153.8(5) . 68 ?
O2 Zr1 O4A 147.1(7) 83 68 ?
O2 Zr1 O4A 104.7(8) 84 68 ?
O4 Zr1 O1 79.4(4) 68 . ?
O4 Zr1 O1 79.4(4) . . ?
O4 Zr1 O3 73.7(4) . 68 ?
O4 Zr1 O3 123.0(3) 68 68 ?
O4 Zr1 O3 123.0(3) . . ?
O4 Zr1 O3 73.7(4) 68 . ?
O4 Zr1 O2 149.4(4) . 84 ?
O4 Zr1 O2 149.4(4) 68 83 ?
O4 Zr1 O2 88.3(7) . 83 ?
O4 Zr1 O2 88.3(7) 68 84 ?
O4 Zr1 O4 84.2(9) 68 . ?
O4 Zr1 O2A 59.9(8) . 12 ?
O4 Zr1 O2A 135.2(7) 68 12 ?
O4 Zr1 O4A 68.5(8) . 68 ?
O4 Zr1 O4A 16.7(6) 68 68 ?
O2A Zr1 O3 147.5(3) . 68 ?
O2A Zr1 O3 147.5(3) 12 . ?
O2A Zr1 O3 74.5(2) 12 68 ?
O2A Zr1 O3 74.5(2) . . ?
O2A Zr1 O2 28.4(5) . 84 ?
O2A Zr1 O2 108.6(9) 12 84 ?
O2A Zr1 O2 28.4(5) 12 83 ?
O2A Zr1 O2 108.6(9) . 83 ?
O2A Zr1 O2A 128.9(7) . 12 ?
O2A Zr1 O4A 124.1(8) . . ?
O2A Zr1 O4A 76.5(9) . 68 ?
O2A Zr1 O4A 124.1(8) 12 68 ?
O2A Zr1 O4A 76.5(9) 12 . ?
O4A Zr1 O4A 52.3(11) . 68 ?
Fe1 Fe1 Cl1 180.0 77 . ?
Fe1 Fe1 N1 73.8(4) 77 79_554 ?
Fe1 Fe1 N1 74.2(4) 77 . ?
Fe1 Fe1 N1 74.2(4) 77 51 ?
Fe1 Fe1 N1 73.8(4) 77 77 ?
N1 Fe1 Cl1 105.8(4) . . ?
N1 Fe1 Cl1 106.2(4) 79_554 . ?
N1 Fe1 Cl1 105.8(4) 51 . ?
N1 Fe1 Cl1 106.2(4) 77 . ?
N1 Fe1 N1 147.7(7) 79_554 77 ?
N1 Fe1 N1 85.64(10) . 77 ?
N1 Fe1 N1 85.64(10) 51 77 ?
N1 Fe1 N1 85.64(10) . 79_554 ?
N1 Fe1 N1 85.64(10) 51 79_554 ?
N1 Fe1 N1 148.3(7) . 51 ?
Zr1 O1 Zr1 110.2(3) 12 . ?
Zr1 O1 Zr1 110.2(3) 12 11 ?
Zr1 O1 Zr1 110.2(3) 11 . ?
C1 O3 Zr1 132.1(4) . . ?
Fe1 N1 Fe1 32.0(4) . 77 ?
C7 N1 Fe1 125.0(4) . 77 ?
C7 N1 Fe1 125.0(4) 57_565 77 ?
C7 N1 Fe1 126.0(3) . . ?
C7 N1 Fe1 126.0(3) 57_565 . ?
C7 N1 C7 105.6(5) . 57_565 ?
O3 C1 O3 128.6(6) 46 . ?
O3 C1 C2 115.7(3) 46 . ?
O3 C1 C2 115.7(3) . . ?
C3 C2 C1 119.2(3) 46 . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C3 121.6(7) . 46 ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C4 121.6(7) . 46 ?
C4 C5 C6 119.2(4) 46 . ?
C4 C5 C6 119.2(4) . . ?
C7 C6 C5 117.9(2) . . ?
C7 C6 C5 117.9(2) 46 . ?
C7 C6 C7 124.3(5) . 46 ?
N1 C7 C6 125.6(4) . . ?
N1 C7 C8 110.2(4) . . ?
C6 C7 C8 124.2(4) . . ?
C7 C8 H8 126.5 . . ?
C8 C8 C7 107.1(2) 57_565 . ?
C8 C8 H8 126.5 57_565 . ?
Zr1 O2 Zr1 105.5(7) 84 83 ?
Zr1 O2 Zr1 124.8(6) . 83 ?
Zr1 O2 Zr1 124.8(6) . 84 ?
Zr1 O2 O2 76.8(14) . 83 ?
Zr1 O2 O2 76.8(14) . 84 ?
O2 O2 Zr1 51.1(8) 84 84 ?
O2 O2 Zr1 132.6(6) 83 84 ?
O2 O2 Zr1 132.6(6) 84 83 ?
O2 O2 Zr1 51.1(8) 83 83 ?
O2 O2 O2 110.0(13) 84 83 ?
C9 O4 Zr1 132.8(12) . . ?
O4 C9 O4 128(2) 70 . ?
O4 C9 C10 116.2(11) 70 . ?
O4 C9 C10 116.2(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10A 109(2) . 70 ?
C9 C10 H10B 109.5(6) . 70 ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5(14) . 70 ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10A 26.0 . 70 ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10B 85.7 . 70 ?
H10A C10 H10B 109.5 70 70 ?
H10A C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 70 70 ?
H10A C10 H10C 129.8 . 70 ?
H10B C10 H10A 85.7 . 70 ?
H10B C10 H10B 129.8 . 70 ?
H10B C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 70 70 ?
H10B C10 H10C 26.0 . 70 ?
H10C C10 H10A 129.8 . 70 ?
H10C C10 H10B 26.0 . 70 ?
H10C C10 H10C 85.7 . 70 ?
Zr1 O2A Zr1 93.5(7) 11 84 ?
Zr1 O2A Zr1 108.7(4) 11 . ?
Zr1 O2A Zr1 93.5(7) . 84 ?
C9A O4A Zr1 94(2) . . ?
C9A O4A Zr1 94(2) 68 . ?
C9A O4A C9A 0(2) 68 . ?
O4A C9A O4A 119(4) . 68 ?
O4A C9A C10A 120.4(18) . . ?
O4A C9A C10A 120.4(18) 68 . ?
C9A C9A O4A 0(10) 68 68 ?
C9A C9A O4A 0(10) 68 . ?
C9A C9A C10A 0(10) 68 . ?
C9A C10A C9A 0(5) 68 . ?
C9A C10A H10D 109.5(11) 68 68 ?
C9A C10A H10D 109.5(11) . 68 ?
C9A C10A H10D 109.5 68 . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 68 . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10E 109(2) 68 68 ?
C9A C10A H10E 109(2) . 68 ?
C9A C10A H10F 109.5 68 . ?
C9A C10A H10F 109.5(9) 68 68 ?
C9A C10A H10F 109.5(9) . 68 ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10D 102.9 . 68 ?
H10D C10A H10E 109.5 68 68 ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10E 115.8 . 68 ?
H10D C10A H10F 109.5 68 68 ?
H10D C10A H10F 7.5 . 68 ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10D 115.8 . 68 ?
H10E C10A H10E 7.5 . 68 ?
H10E C10A H10F 109.5 68 68 ?
H10E C10A H10F 109.5 . . ?
H10E C10A H10F 102.9 . 68 ?
H10F C10A H10D 7.4 . 68 ?
H10F C10A H10E 102.9 . 68 ?
H10F C10A H10F 115.8 . 68 ?
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 O1 2.139(4) . ?
Zr1 O3 2.199(4) 68 ?
Zr1 O3 2.199(4) . ?
Zr1 O2 1.76(2) . ?
Zr1 O2 2.205(11) 84 ?
Zr1 O2 2.205(11) 83 ?
Zr1 O4 2.083(16) . ?
Zr1 O4 2.083(16) 68 ?
Zr1 O2A 2.160(6) 12 ?
Zr1 O2A 2.160(6) . ?
Zr1 O4A 2.57(3) . ?
Zr1 O4A 2.57(3) 68 ?
Fe1 Fe1 1.150(14) 77 ?
Fe1 Cl1 2.23(2) . ?
Fe1 N1 2.089(6) 77 ?
Fe1 N1 2.085(6) 51 ?
Fe1 N1 2.089(6) 79_554 ?
Fe1 N1 2.085(6) . ?
O3 C1 1.264(6) . ?
N1 C7 1.370(5) . ?
N1 C7 1.370(5) 57_565 ?
C1 C2 1.517(8) . ?
C2 C3 1.372(8) 46 ?
C2 C3 1.372(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(9) . ?
C5 C6 1.510(8) . ?
C6 C7 1.394(5) 46 ?
C6 C7 1.394(5) . ?
C7 C8 1.432(5) . ?
C8 C8 1.342(9) 57_565 ?
C8 H8 0.9500 . ?
O2 O2 1.79(2) 84 ?
O2 O2 1.79(2) 83 ?
O4 C9 1.289(15) . ?
C9 C10 1.47(3) . ?
C10 H10A 0.9800 70 ?
C10 H10A 0.9800 . ?
C10 H10B 0.9802 70 ?
C10 H10B 0.9800 . ?
C10 H10C 0.9801 70 ?
C10 H10C 0.9800 . ?
O4A C9A 1.31(2) 68 ?
O4A C9A 1.31(2) . ?
C9A C9A 0.00(15) 68 ?
C9A C10A 1.49(4) . ?
C10A H10D 0.9799 68 ?
C10A H10D 0.9800 . ?
C10A H10E 0.9801 68 ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A H10F 0.9800 68 ?
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
Zr1 O3 C1 O3 -0.8(2) . . . 46 ?
Zr1 O3 C1 C2 179.2(2) . . . . ?
Zr1 O4 C9 O4 5(3) . . . 70 ?
Zr1 O4 C9 C10 -177(3) . . . . ?
Zr1 O4A C9A O4A 2(2) . . . 68 ?
Zr1 O4A C9A C9A 0.0(4) . . . 68 ?
Zr1 O4A C9A C10A -178(2) . . . . ?
Fe1 N1 C7 C6 23.6(15) 77 . . . ?
Fe1 N1 C7 C6 -16.0(15) . . . . ?
Fe1 N1 C7 C8 164.3(8) . . . . ?
Fe1 N1 C7 C8 -156.2(8) 77 . . . ?
O1 Zr1 O2 Zr1 -75.8(8) . . . 83 ?
O1 Zr1 O2 Zr1 75.8(8) . . . 84 ?
O1 Zr1 O2 O2 57.29(19) . . . 84 ?
O1 Zr1 O2 O2 -57.29(19) . . . 83 ?
O3 Zr1 O2 Zr1 142.4(8) . . . 83 ?
O3 Zr1 O2 Zr1 66.1(8) 68 . . 83 ?
O3 Zr1 O2 Zr1 -142.4(8) 68 . . 84 ?
O3 Zr1 O2 Zr1 -66.1(8) . . . 84 ?
O3 Zr1 O2 O2 -84.5(2) . . . 84 ?
O3 Zr1 O2 O2 160.9(2) . . . 83 ?
O3 Zr1 O2 O2 -160.9(2) 68 . . 84 ?
O3 Zr1 O2 O2 84.5(2) 68 . . 83 ?
O3 C1 C2 C3 1.5(3) 46 . . 46 ?
O3 C1 C2 C3 -178.5(3) 46 . . . ?
O3 C1 C2 C3 1.5(3) . . . . ?
O3 C1 C2 C3 -178.5(3) . . . 46 ?
N1 C7 C8 C8 -0.6(9) . . . 57_565 ?
C1 C2 C3 C4 -179.5(4) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C2 C3 C4 0.5(4) 46 . . . ?
C3 C4 C5 C4 0.5(4) . . . 46 ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C4 C5 C6 C7 106.5(5) 46 . . . ?
C4 C5 C6 C7 -73.5(5) 46 . . 46 ?
C4 C5 C6 C7 -73.5(5) . . . . ?
C4 C5 C6 C7 106.5(5) . . . 46 ?
C5 C6 C7 N1 177.9(8) . . . . ?
C5 C6 C7 C8 -2.4(11) . . . . ?
C6 C7 C8 C8 179.7(7) . . . 57_565 ?
C7 N1 C7 C6 -179.4(4) 57_565 . . . ?
C7 N1 C7 C8 0.9(15) 57_565 . . . ?
C7 C6 C7 N1 -2.1(8) 46 . . . ?
C7 C6 C7 C8 177.6(11) 46 . . . ?
O2 Zr1 O2 Zr1 133.0(8) 83 . . 84 ?
O2 Zr1 O2 Zr1 -18.5(8) 83 . . 83 ?
O2 Zr1 O2 Zr1 -133.0(8) 84 . . 83 ?
O2 Zr1 O2 Zr1 18.5(8) 84 . . 84 ?
O2 Zr1 O2 O2 114.6(4) 83 . . 84 ?
O2 Zr1 O2 O2 -114.6(4) 84 . . 83 ?
O4 Zr1 O2 Zr1 6.9(14) . . . 83 ?
O4 Zr1 O2 Zr1 -158.4(5) 68 . . 83 ?
O4 Zr1 O2 Zr1 -6.9(14) 68 . . 84 ?
O4 Zr1 O2 Zr1 158.4(5) . . . 84 ?
O4 Zr1 O2 O2 -25.4(7) 68 . . 84 ?
O4 Zr1 O2 O2 25.4(7) . . . 83 ?
O4 Zr1 O2 O2 -140.0(7) 68 . . 83 ?
O4 Zr1 O2 O2 140.0(7) . . . 84 ?
O4A C9A C10A C9A 0(100) 68 . . 68 ?
O4A C9A C10A C9A 0(100) . . . 68 ?
C9A O4A C9A O4A 0(88) 68 . . 68 ?
C9A O4A C9A C10A 0(100) 68 . . . ?
