#------------------------------------------------------------------------------
#$Date: 2023-02-20 12:16:19 +0200 (Mon, 20 Feb 2023) $
#$Revision: 281005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/23/7712326.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_7712326
loop_
_publ_author_name
'Chuprin, Alexander S.'
'Pavlov, Alexander A.'
'Vologzhanina, Anna V. V.'
'Dorovatovskii, Pavel'
'Makarenkov, Anton V.'
'Ol'shevskaya, Valentina Antonovna'
'Dudkin, Semyon V.'
'Voloshin, Yan Z.'
_publ_section_title
;
 Multistep synthesis and X-ray structure of the carboxyl-terminated hybrid
 iron(II) phthalocyaninatoclathrochelates and their postsynthetic
 transformation into polytopic carboranyl-containing derivatives
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00076A
_journal_year                    2023
_chemical_formula_moiety         'C60 H48 B Fe N15 O7 Zr, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C61.5 H51 B Cl3 Fe N15 O7 Zr'
_chemical_formula_weight         1376.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.242(3)
_cell_length_b                   17.942(4)
_cell_length_c                   23.090(5)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.48
_cell_measurement_theta_min      2.27
_cell_volume                     5890(2)
_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      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rayonix CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34977
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         28.526
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'Belok beamline of NRC "Kurchatov Institute"'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1913 before and 0.0983 after correction.
The Ratio of minimum to maximum transmission is 0.5940.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             2812
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dichloromethane -- hexane'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.348
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00155(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         12892
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0739
_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)+(0.0535P)²+42.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1941
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9633
_reflns_number_total             12892
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00076a2.cif
_cod_data_source_block           ac99
_cod_original_formula_sum        'C61.50 H51 B Cl3 Fe N15 O7 Zr'
_cod_database_code               7712326
_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   0.993
_shelx_estimated_absorpt_t_min   0.965
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 C61-Cl3 \\sim C61-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(Cl4) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C61(0.5) H61A(0.5) H61B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C01F(H01A,H01B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,
 H16B), C17(H17A,H17B), C25(H25A,H25B), C60(H60A,H60B), C61(H61A,H61B)
5.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C19(H19), C20(H20), C22(H22), C23(H23), C30(H30), C31(H31), C32(H32),
 C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C46(H46), C47(H47), C48(H48),
  C49(H49), C54(H54), C55(H55), C56(H56), C57(H57)
5.c :
 C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.13981(3) 0.86777(2) 0.60660(2) 0.02037(13) Uani 1 1 d . . . . .
Fe1 Fe 0.33168(5) 0.72008(4) 0.60834(3) 0.02135(17) Uani 1 1 d . . . . .
O1 O 0.4035(3) 0.5754(2) 0.57618(17) 0.0282(8) Uani 1 1 d . . . . .
O2 O 0.1341(2) 0.75191(19) 0.62360(16) 0.0250(8) Uani 1 1 d . . . . .
O3 O 0.4593(3) 0.6186(2) 0.67208(17) 0.0294(8) Uani 1 1 d . . . . .
O4 O 0.2662(2) 0.86078(19) 0.65811(16) 0.0248(7) Uani 1 1 d . . . . .
O5 O 0.5211(3) 0.67649(19) 0.58551(17) 0.0275(8) Uani 1 1 d . . . . .
O6 O 0.2258(2) 0.83543(19) 0.54128(16) 0.0244(7) Uani 1 1 d . . . . .
O7 O 0.8513(4) 0.3792(3) 0.6533(3) 0.0701(18) Uani 1 1 d . . . . .
N1 N 0.3247(3) 0.6195(2) 0.5817(2) 0.0253(9) Uani 1 1 d . . . . .
N2 N 0.2000(3) 0.7010(2) 0.61172(19) 0.0242(9) Uani 1 1 d . . . . .
N3 N 0.4003(3) 0.6794(2) 0.6748(2) 0.0275(9) Uani 1 1 d . . . . .
N4 N 0.3186(3) 0.7975(2) 0.66572(19) 0.0236(9) Uani 1 1 d . . . . .
N5 N 0.4508(3) 0.7280(2) 0.5764(2) 0.0252(9) Uani 1 1 d . . . . .
N6 N 0.3069(3) 0.7951(2) 0.55027(19) 0.0231(9) Uani 1 1 d . . . . .
N7 N 0.7967(4) 0.3408(3) 0.5649(2) 0.0427(13) Uani 1 1 d . . . . .
H7 H 0.7618 0.3513 0.5332 0.051 Uiso 1 1 calc R . . . .
N8 N 0.0602(3) 0.8730(2) 0.68828(18) 0.0217(8) Uani 1 1 d . . . . .
N9 N 0.1512(3) 0.9658(2) 0.74398(19) 0.0245(9) Uani 1 1 d . . . . .
N10 N 0.1702(3) 0.9829(2) 0.64067(18) 0.0222(8) Uani 1 1 d . . . . .
N11 N 0.2178(3) 1.0415(2) 0.5524(2) 0.0240(9) Uani 1 1 d . . . . .
N12 N 0.1036(3) 0.9437(2) 0.53099(19) 0.0220(9) Uani 1 1 d . . . . .
N13 N -0.0095(3) 0.8679(2) 0.47487(19) 0.0239(9) Uani 1 1 d . . . . .
N14 N -0.0084(3) 0.8357(2) 0.57716(19) 0.0225(9) Uani 1 1 d . . . . .
N15 N -0.0625(3) 0.7820(2) 0.6658(2) 0.0258(9) Uani 1 1 d . . . . .
C1 C 0.2442(4) 0.5849(3) 0.5824(2) 0.0251(10) Uani 1 1 d . . . . .
C01F C 0.2272(4) 0.5027(3) 0.5758(3) 0.0306(12) Uani 1 1 d . . . . .
H01A H 0.2424 0.4775 0.6133 0.037 Uiso 1 1 calc R . . . .
H01B H 0.2689 0.4821 0.5469 0.037 Uiso 1 1 calc R . . . .
C2 C 0.1688(4) 0.6345(3) 0.5957(2) 0.0247(10) Uani 1 1 d . . . . .
C3 C 0.0678(4) 0.6118(3) 0.5916(3) 0.0325(12) Uani 1 1 d . . . . .
H3A H 0.0377 0.6297 0.5545 0.039 Uiso 1 1 calc R . . . .
H3B H 0.0348 0.6351 0.6236 0.039 Uiso 1 1 calc R . . . .
C4 C 0.0584(4) 0.5268(3) 0.5951(3) 0.0386(14) Uani 1 1 d . . . . .
H4A H 0.0723 0.5106 0.6357 0.046 Uiso 1 1 calc R . . . .
H4B H -0.0071 0.5123 0.5837 0.046 Uiso 1 1 calc R . . . .
C5 C 0.1244(4) 0.4877(3) 0.5562(3) 0.0367(13) Uani 1 1 d . . . . .
H5A H 0.1124 0.5054 0.5159 0.044 Uiso 1 1 calc R . . . .
H5B H 0.1123 0.4334 0.5569 0.044 Uiso 1 1 calc R . . . .
C6 C 0.4062(4) 0.7168(3) 0.7224(2) 0.0267(11) Uani 1 1 d . . . . .
C7 C 0.3522(4) 0.7845(3) 0.7184(2) 0.0258(10) Uani 1 1 d . . . . .
C8 C 0.3384(4) 0.8331(3) 0.7700(2) 0.0308(12) Uani 1 1 d . . . . .
H8A H 0.2739 0.8261 0.7830 0.037 Uiso 1 1 calc R . . . .
H8B H 0.3454 0.8860 0.7590 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4102(5) 0.8143(3) 0.8202(3) 0.0389(14) Uani 1 1 d . . . . .
H9A H 0.4715 0.8370 0.8123 0.047 Uiso 1 1 calc R . . . .
H9B H 0.3890 0.8364 0.8565 0.047 Uiso 1 1 calc R . . . .
C10 C 0.4232(4) 0.7306(4) 0.8286(3) 0.0377(13) Uani 1 1 d . . . . .
H10A H 0.4671 0.7216 0.8627 0.045 Uiso 1 1 calc R . . . .
H10B H 0.3620 0.7078 0.8365 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4610(4) 0.6939(3) 0.7765(3) 0.0337(12) Uani 1 1 d . . . . .
H11A H 0.5278 0.7079 0.7736 0.040 Uiso 1 1 calc R . . . .
H11B H 0.4577 0.6391 0.7808 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4646(4) 0.7813(3) 0.5395(2) 0.0255(10) Uani 1 1 d . . . . .
C13 C 0.3803(4) 0.8239(3) 0.5268(2) 0.0255(10) Uani 1 1 d . . . . .
C14 C 0.3797(4) 0.8941(3) 0.4920(3) 0.0295(11) Uani 1 1 d . . . . .
H14A H 0.3730 0.9373 0.5181 0.035 Uiso 1 1 calc R . . . .
H14B H 0.3248 0.8937 0.4636 0.035 Uiso 1 1 calc R . . . .
C15 C 0.4704(4) 0.9029(3) 0.4594(3) 0.0336(13) Uani 1 1 d . . . . .
H15A H 0.4670 0.8705 0.4246 0.040 Uiso 1 1 calc R . . . .
H15B H 0.4762 0.9552 0.4463 0.040 Uiso 1 1 calc R . . . .
C16 C 0.5570(4) 0.8820(3) 0.4983(3) 0.0320(12) Uani 1 1 d . . . . .
H16A H 0.6147 0.8937 0.4782 0.038 Uiso 1 1 calc R . . . .
H16B H 0.5580 0.9117 0.5345 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5555(4) 0.7992(3) 0.5132(3) 0.0300(12) Uani 1 1 d . . . . .
H17A H 0.5618 0.7691 0.4777 0.036 Uiso 1 1 calc R . . . .
H17B H 0.6089 0.7870 0.5410 0.036 Uiso 1 1 calc R . . . .
C18 C 0.5700(4) 0.5468(3) 0.6122(3) 0.0286(11) Uani 1 1 d . . . . .
C19 C 0.5946(4) 0.5139(3) 0.5608(3) 0.0301(12) Uani 1 1 d . . . . .
H19 H 0.5611 0.5270 0.5255 0.036 Uiso 1 1 calc R . . . .
C20 C 0.6670(4) 0.4622(3) 0.5600(3) 0.0313(12) Uani 1 1 d . . . . .
H20 H 0.6813 0.4395 0.5245 0.038 Uiso 1 1 calc R . . . .
C21 C 0.7184(4) 0.4435(3) 0.6106(3) 0.0345(13) Uani 1 1 d . . . . .
C22 C 0.6973(5) 0.4771(4) 0.6619(3) 0.0479(17) Uani 1 1 d . . . . .
H22 H 0.7334 0.4660 0.6968 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6226(5) 0.5276(4) 0.6625(3) 0.0428(15) Uani 1 1 d . . . . .
H23 H 0.6074 0.5493 0.6983 0.051 Uiso 1 1 calc R . . . .
C24 C 0.7949(5) 0.3862(4) 0.6121(3) 0.0425(15) Uani 1 1 d . . . . .
C25 C 0.8560(5) 0.2754(4) 0.5668(3) 0.0496(18) Uani 1 1 d . . . . .
H25A H 0.9201 0.2890 0.5820 0.060 Uiso 1 1 calc R . . . .
H25B H 0.8603 0.2552 0.5272 0.060 Uiso 1 1 calc R . . . .
C26 C 0.8173(5) 0.2187(4) 0.6040(3) 0.0477(17) Uani 1 1 d . . . . .
C27 C 0.7856(7) 0.1732(5) 0.6331(4) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.7597 0.1361 0.6568 0.086 Uiso 1 1 calc R . . . .
C28 C -0.0084(4) 0.8233(3) 0.7022(2) 0.0240(10) Uani 1 1 d . . . . .
C29 C -0.0180(4) 0.8237(3) 0.7642(2) 0.0255(11) Uani 1 1 d . . . . .
C30 C -0.0747(4) 0.7827(3) 0.8003(3) 0.0301(11) Uani 1 1 d . . . . .
H30 H -0.1182 0.7468 0.7847 0.036 Uiso 1 1 calc R . . . .
C31 C -0.0648(4) 0.7962(3) 0.8590(3) 0.0306(12) Uani 1 1 d . . . . .
H31 H -0.1016 0.7687 0.8846 0.037 Uiso 1 1 calc R . . . .
C32 C -0.0013(4) 0.8500(3) 0.8819(3) 0.0320(12) Uani 1 1 d . . . . .
H32 H 0.0043 0.8578 0.9227 0.038 Uiso 1 1 calc R . . . .
C33 C 0.0533(4) 0.8917(3) 0.8464(2) 0.0300(11) Uani 1 1 d . . . . .
H33 H 0.0952 0.9288 0.8620 0.036 Uiso 1 1 calc R . . . .
C34 C 0.0452(4) 0.8778(3) 0.7871(2) 0.0240(10) Uani 1 1 d . . . . .
C35 C 0.0916(4) 0.9086(3) 0.7384(2) 0.0243(10) Uani 1 1 d . . . . .
C36 C 0.1862(3) 0.9996(3) 0.6986(2) 0.0234(10) Uani 1 1 d . . . . .
C37 C 0.2455(4) 1.0652(3) 0.7051(2) 0.0253(10) Uani 1 1 d . . . . .
C38 C 0.2791(4) 1.1053(3) 0.7535(2) 0.0281(11) Uani 1 1 d . . . . .
H38 H 0.2653 1.0905 0.7916 0.034 Uiso 1 1 calc R . . . .
C39 C 0.3338(4) 1.1679(3) 0.7439(3) 0.0313(12) Uani 1 1 d . . . . .
H39 H 0.3585 1.1963 0.7760 0.038 Uiso 1 1 calc R . . . .
C40 C 0.3531(4) 1.1896(3) 0.6869(3) 0.0317(12) Uani 1 1 d . . . . .
H40 H 0.3905 1.2326 0.6815 0.038 Uiso 1 1 calc R . . . .
C41 C 0.3197(4) 1.1505(3) 0.6396(2) 0.0277(11) Uani 1 1 d . . . . .
H41 H 0.3330 1.1657 0.6015 0.033 Uiso 1 1 calc R . . . .
C42 C 0.2649(4) 1.0871(3) 0.6490(2) 0.0240(10) Uani 1 1 d . . . . .
C43 C 0.2165(3) 1.0349(3) 0.6098(2) 0.0231(10) Uani 1 1 d . . . . .
C44 C 0.1643(4) 1.0002(3) 0.5164(2) 0.0236(10) Uani 1 1 d . . . . .
C45 C 0.1570(4) 1.0116(3) 0.4539(2) 0.0240(10) Uani 1 1 d . . . . .
C46 C 0.2047(4) 1.0591(3) 0.4175(2) 0.0274(11) Uani 1 1 d . . . . .
H46 H 0.2520 1.0924 0.4324 0.033 Uiso 1 1 calc R . . . .
C47 C 0.1798(4) 1.0551(3) 0.3587(3) 0.0308(12) Uani 1 1 d . . . . .
H47 H 0.2118 1.0856 0.3326 0.037 Uiso 1 1 calc R . . . .
C48 C 0.1085(4) 1.0072(3) 0.3365(2) 0.0301(11) Uani 1 1 d . . . . .
H48 H 0.0926 1.0067 0.2960 0.036 Uiso 1 1 calc R . . . .
C49 C 0.0611(4) 0.9608(3) 0.3725(2) 0.0282(11) Uani 1 1 d . . . . .
H49 H 0.0124 0.9286 0.3576 0.034 Uiso 1 1 calc R . . . .
C50 C 0.0876(4) 0.9630(3) 0.4316(2) 0.0240(10) Uani 1 1 d . . . . .
C51 C 0.0560(3) 0.9205(3) 0.4806(2) 0.0220(10) Uani 1 1 d . . . . .
C52 C -0.0400(3) 0.8307(3) 0.5199(2) 0.0233(10) Uani 1 1 d . . . . .
C53 C -0.1169(4) 0.7767(3) 0.5138(2) 0.0264(11) Uani 1 1 d . . . . .
C54 C -0.1719(4) 0.7519(3) 0.4662(2) 0.0274(11) Uani 1 1 d . . . . .
H54 H -0.1640 0.7714 0.4286 0.033 Uiso 1 1 calc R . . . .
C55 C -0.2388(4) 0.6977(3) 0.4754(3) 0.0317(12) Uani 1 1 d . . . . .
H55 H -0.2766 0.6790 0.4434 0.038 Uiso 1 1 calc R . . . .
C56 C -0.2512(4) 0.6704(3) 0.5312(3) 0.0316(12) Uani 1 1 d . . . . .
H56 H -0.2975 0.6332 0.5363 0.038 Uiso 1 1 calc R . . . .
C57 C -0.1982(4) 0.6960(3) 0.5789(3) 0.0295(11) Uani 1 1 d . . . . .
H57 H -0.2077 0.6777 0.6167 0.035 Uiso 1 1 calc R . . . .
C58 C -0.1302(4) 0.7497(3) 0.5697(2) 0.0259(11) Uani 1 1 d . . . . .
C59 C -0.0633(3) 0.7891(3) 0.6089(2) 0.0234(10) Uani 1 1 d . . . . .
B1 B 0.4869(4) 0.6055(3) 0.6117(3) 0.0287(13) Uani 1 1 d . . . . .
Cl1 Cl 0.7031(3) 0.6818(2) 0.72048(18) 0.1204(12) Uani 1 1 d . . . . .
Cl2 Cl 0.6134(2) 0.8195(2) 0.68077(15) 0.1048(10) Uani 1 1 d . . . . .
C60 C 0.7000(7) 0.7775(5) 0.7224(5) 0.079(3) Uani 1 1 d . . . . .
H60A H 0.6939 0.7931 0.7631 0.095 Uiso 1 1 calc R . . . .
H60B H 0.7612 0.7964 0.7103 0.095 Uiso 1 1 calc R . . . .
Cl3 Cl 0.4734(5) 0.9783(4) 0.6853(3) 0.115(2) Uani 0.5 1 d D U P . .
Cl4 Cl 0.5873(5) 1.0860(4) 0.7696(4) 0.124(2) Uani 0.5 1 d D U P . .
C61 C 0.551(3) 1.0203(19) 0.7273(15) 0.175(15) Uani 0.5 1 d D U P . .
H61A H 0.5681 0.9778 0.7532 0.211 Uiso 0.5 1 calc R . P . .
H61B H 0.6025 1.0218 0.7003 0.211 Uiso 0.5 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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 0.0008 0.0008 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1436 0.1747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3075 0.9233 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.2513 0.6101 '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 N8 81.90(14) . . ?
O2 Zr1 N10 147.93(15) . . ?
O2 Zr1 N12 136.73(15) . . ?
O2 Zr1 N14 76.11(14) . . ?
O4 Zr1 O2 82.97(14) . . ?
O4 Zr1 N8 89.12(15) . . ?
O4 Zr1 N10 73.44(14) . . ?
O4 Zr1 N12 128.68(15) . . ?
O4 Zr1 N14 155.66(15) . . ?
O6 Zr1 O2 83.75(14) . . ?
O6 Zr1 O4 82.71(14) . . ?
O6 Zr1 N8 164.26(14) . . ?
O6 Zr1 N10 113.66(15) . . ?
O6 Zr1 N12 73.98(14) . . ?
O6 Zr1 N14 106.88(15) . . ?
N10 Zr1 N8 76.42(15) . . ?
N10 Zr1 N12 75.27(15) . . ?
N10 Zr1 N14 119.94(15) . . ?
N12 Zr1 N8 121.31(15) . . ?
N12 Zr1 N14 75.65(15) . . ?
N14 Zr1 N8 75.87(16) . . ?
N1 Fe1 N2 79.12(18) . . ?
N1 Fe1 N3 84.94(19) . . ?
N1 Fe1 N4 153.42(19) . . ?
N1 Fe1 N6 115.77(19) . . ?
N2 Fe1 N3 110.80(19) . . ?
N2 Fe1 N4 88.09(19) . . ?
N2 Fe1 N6 90.75(18) . . ?
N3 Fe1 N4 77.91(18) . . ?
N3 Fe1 N6 153.14(19) . . ?
N5 Fe1 N1 88.65(18) . . ?
N5 Fe1 N2 158.7(2) . . ?
N5 Fe1 N3 85.04(19) . . ?
N5 Fe1 N4 109.68(19) . . ?
N5 Fe1 N6 78.91(18) . . ?
N6 Fe1 N4 87.34(18) . . ?
N1 O1 B1 111.2(4) . . ?
N2 O2 Zr1 126.3(3) . . ?
N3 O3 B1 111.2(4) . . ?
N4 O4 Zr1 124.5(3) . . ?
N5 O5 B1 112.4(4) . . ?
N6 O6 Zr1 124.4(3) . . ?
O1 N1 Fe1 122.9(3) . . ?
C1 N1 Fe1 118.3(4) . . ?
C1 N1 O1 116.5(4) . . ?
O2 N2 Fe1 125.6(3) . . ?
C2 N2 Fe1 117.8(4) . . ?
C2 N2 O2 116.2(4) . . ?
O3 N3 Fe1 123.3(3) . . ?
C6 N3 Fe1 119.4(4) . . ?
C6 N3 O3 116.1(4) . . ?
O4 N4 Fe1 125.6(3) . . ?
C7 N4 Fe1 117.8(4) . . ?
C7 N4 O4 116.0(4) . . ?
O5 N5 Fe1 123.6(3) . . ?
C12 N5 Fe1 118.9(4) . . ?
C12 N5 O5 117.3(4) . . ?
O6 N6 Fe1 126.6(3) . . ?
C13 N6 Fe1 116.5(3) . . ?
C13 N6 O6 114.5(4) . . ?
C24 N7 H7 120.0 . . ?
C24 N7 C25 119.9(6) . . ?
C25 N7 H7 120.0 . . ?
C28 N8 Zr1 124.5(3) . . ?
C35 N8 Zr1 124.7(3) . . ?
C35 N8 C28 107.8(4) . . ?
C36 N9 C35 122.7(5) . . ?
C36 N10 Zr1 124.0(3) . . ?
C43 N10 Zr1 122.3(3) . . ?
C43 N10 C36 107.5(4) . . ?
C44 N11 C43 122.2(4) . . ?
C44 N12 Zr1 120.9(3) . . ?
C51 N12 Zr1 123.5(3) . . ?
C51 N12 C44 107.4(4) . . ?
C51 N13 C52 122.6(5) . . ?
C52 N14 Zr1 123.7(3) . . ?
C52 N14 C59 107.9(4) . . ?
C59 N14 Zr1 122.8(3) . . ?
C59 N15 C28 123.1(4) . . ?
N1 C1 C01F 127.0(5) . . ?
N1 C1 C2 112.1(4) . . ?
C2 C1 C01F 120.7(5) . . ?
C1 C01F H01A 109.6 . . ?
C1 C01F H01B 109.6 . . ?
C1 C01F C5 110.3(4) . . ?
H01A C01F H01B 108.1 . . ?
C5 C01F H01A 109.6 . . ?
C5 C01F H01B 109.6 . . ?
N2 C2 C1 112.0(5) . . ?
N2 C2 C3 124.9(5) . . ?
C1 C2 C3 123.1(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 C4 110.7(5) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 111.8(5) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C01F C5 H5A 109.4 . . ?
C01F C5 H5B 109.4 . . ?
C4 C5 C01F 111.1(5) . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
N3 C6 C7 112.2(5) . . ?
N3 C6 C11 125.3(5) . . ?
C7 C6 C11 122.6(5) . . ?
N4 C7 C6 112.1(5) . . ?
N4 C7 C8 125.5(5) . . ?
C6 C7 C8 122.3(5) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.0(5) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.6(5) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(5) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C6 C11 C10 110.9(5) . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N5 C12 C13 111.5(5) . . ?
N5 C12 C17 126.1(5) . . ?
C13 C12 C17 122.4(5) . . ?
N6 C13 C12 112.4(4) . . ?
N6 C13 C14 125.1(5) . . ?
C12 C13 C14 122.5(5) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
C13 C14 C15 111.7(4) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 C14 111.0(5) . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 C15 110.5(5) . . ?
C17 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C12 C17 C16 108.9(4) . . ?
C12 C17 H17A 109.9 . . ?
C12 C17 H17B 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C16 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 B1 120.0(5) . . ?
C23 C18 C19 117.3(5) . . ?
C23 C18 B1 122.6(5) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C24 122.4(6) . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 C24 118.3(6) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(6) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 121.8(6) . . ?
C18 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
O7 C24 N7 121.5(6) . . ?
O7 C24 C21 122.5(6) . . ?
N7 C24 C21 116.0(6) . . ?
N7 C25 H25A 109.6 . . ?
N7 C25 H25B 109.6 . . ?
N7 C25 C26 110.2(6) . . ?
H25A C25 H25B 108.1 . . ?
C26 C25 H25A 109.6 . . ?
C26 C25 H25B 109.6 . . ?
C27 C26 C25 179.0(9) . . ?
C26 C27 H27 180.0 . . ?
N8 C28 C29 109.7(4) . . ?
N15 C28 N8 127.3(5) . . ?
N15 C28 C29 123.0(5) . . ?
C30 C29 C28 132.5(5) . . ?
C30 C29 C34 121.2(5) . . ?
C34 C29 C28 106.4(4) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.6(5) . . ?
C31 C30 H30 121.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.3(5) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C29 C34 C35 106.4(5) . . ?
C33 C34 C29 120.7(5) . . ?
C33 C34 C35 132.9(5) . . ?
N8 C35 C34 109.7(4) . . ?
N9 C35 N8 127.8(5) . . ?
N9 C35 C34 122.5(5) . . ?
N9 C36 N10 128.1(5) . . ?
N9 C36 C37 122.0(5) . . ?
N10 C36 C37 109.8(4) . . ?
C38 C37 C36 132.3(5) . . ?
C38 C37 C42 121.6(5) . . ?
C42 C37 C36 106.1(5) . . ?
C37 C38 H38 121.4 . . ?
C37 C38 C39 117.2(5) . . ?
C39 C38 H38 121.4 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(5) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.8(5) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.8(5) . . ?
C42 C41 H41 121.1 . . ?
C37 C42 C41 120.8(5) . . ?
C37 C42 C43 106.5(4) . . ?
C41 C42 C43 132.6(5) . . ?
N10 C43 C42 110.0(4) . . ?
N11 C43 N10 128.0(5) . . ?
N11 C43 C42 121.9(5) . . ?
N11 C44 N12 127.1(5) . . ?
N11 C44 C45 123.3(5) . . ?
N12 C44 C45 109.6(4) . . ?
C46 C45 C44 132.2(5) . . ?
C50 C45 C44 106.6(4) . . ?
C50 C45 C46 121.2(5) . . ?
C45 C46 H46 121.6 . . ?
C47 C46 C45 116.8(5) . . ?
C47 C46 H46 121.6 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.8(5) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(5) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 121.4 . . ?
C48 C49 C50 117.2(5) . . ?
C50 C49 H49 121.4 . . ?
C45 C50 C49 121.6(5) . . ?
C45 C50 C51 106.6(5) . . ?
C49 C50 C51 131.8(5) . . ?
N12 C51 C50 109.8(4) . . ?
N13 C51 N12 127.4(5) . . ?
N13 C51 C50 122.8(5) . . ?
N13 C52 N14 128.0(4) . . ?
N13 C52 C53 122.2(5) . . ?
N14 C52 C53 109.8(4) . . ?
C54 C53 C52 132.4(5) . . ?
C54 C53 C58 121.3(5) . . ?
C58 C53 C52 106.2(5) . . ?
C53 C54 H54 121.1 . . ?
C53 C54 C55 117.8(5) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(5) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.1 . . ?
C57 C56 C55 121.7(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 121.2 . . ?
C56 C57 C58 117.6(5) . . ?
C58 C57 H57 121.2 . . ?
C53 C58 C59 106.6(4) . . ?
C57 C58 C53 120.8(5) . . ?
C57 C58 C59 132.6(5) . . ?
N14 C59 C58 109.5(4) . . ?
N15 C59 N14 127.9(5) . . ?
N15 C59 C58 122.5(5) . . ?
O1 B1 C18 109.4(5) . . ?
O3 B1 O1 108.9(4) . . ?
O3 B1 O5 110.6(5) . . ?
O3 B1 C18 109.6(5) . . ?
O5 B1 O1 110.5(4) . . ?
O5 B1 C18 107.9(4) . . ?
Cl1 C60 H60A 108.1 . . ?
Cl1 C60 H60B 108.1 . . ?
Cl2 C60 Cl1 116.7(7) . . ?
Cl2 C60 H60A 108.1 . . ?
Cl2 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
Cl3 C61 H61A 98.1 . . ?
Cl3 C61 H61B 98.1 . . ?
Cl4 C61 Cl3 154(3) . . ?
Cl4 C61 H61A 98.1 . . ?
Cl4 C61 H61B 98.1 . . ?
H61A C61 H61B 103.7 . . ?
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 2.118(3) . ?
Zr1 O4 2.102(4) . ?
Zr1 O6 2.080(4) . ?
Zr1 N8 2.258(4) . ?
Zr1 N10 2.243(4) . ?
Zr1 N12 2.250(4) . ?
Zr1 N14 2.254(4) . ?
Fe1 N1 1.907(4) . ?
Fe1 N2 1.912(4) . ?
Fe1 N3 1.915(5) . ?
Fe1 N4 1.936(4) . ?
Fe1 N5 1.893(5) . ?
Fe1 N6 1.918(4) . ?
O1 N1 1.385(5) . ?
O1 B1 1.503(7) . ?
O2 N2 1.349(5) . ?
O3 N3 1.379(5) . ?
O3 B1 1.490(8) . ?
O4 N4 1.364(5) . ?
O5 N5 1.370(5) . ?
O5 B1 1.503(7) . ?
O6 N6 1.369(5) . ?
O7 C24 1.216(8) . ?
N1 C1 1.305(7) . ?
N2 C2 1.319(7) . ?
N3 C6 1.287(7) . ?
N4 C7 1.303(7) . ?
N5 C12 1.304(7) . ?
N6 C13 1.312(7) . ?
N7 H7 0.8800 . ?
N7 C24 1.363(8) . ?
N7 C25 1.446(8) . ?
N8 C28 1.376(6) . ?
N8 C35 1.375(7) . ?
N9 C35 1.334(7) . ?
N9 C36 1.331(7) . ?
N10 C36 1.377(7) . ?
N10 C43 1.366(6) . ?
N11 C43 1.333(7) . ?
N11 C44 1.323(7) . ?
N12 C44 1.386(6) . ?
N12 C51 1.377(6) . ?
N13 C51 1.328(6) . ?
N13 C52 1.330(7) . ?
N14 C52 1.374(7) . ?
N14 C59 1.383(6) . ?
N15 C28 1.332(7) . ?
N15 C59 1.319(7) . ?
C1 C01F 1.502(7) . ?
C1 C2 1.441(7) . ?
C01F H01A 0.9900 . ?
C01F H01B 0.9900 . ?
C01F C5 1.531(8) . ?
C2 C3 1.493(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.534(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.510(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.439(7) . ?
C6 C11 1.490(7) . ?
C7 C8 1.498(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.537(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.524(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.499(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.439(7) . ?
C12 C17 1.496(7) . ?
C13 C14 1.493(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.541(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.531(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.526(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.390(8) . ?
C18 C23 1.388(8) . ?
C18 B1 1.585(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 C22 1.379(9) . ?
C21 C24 1.498(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(9) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.459(11) . ?
C26 C27 1.164(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.446(7) . ?
C29 C30 1.402(7) . ?
C29 C34 1.405(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.404(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(8) . ?
C34 C35 1.447(7) . ?
C36 C37 1.452(7) . ?
C37 C38 1.391(7) . ?
C37 C42 1.396(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.415(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.359(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.403(7) . ?
C42 C43 1.450(7) . ?
C44 C45 1.455(7) . ?
C45 C46 1.399(7) . ?
C45 C50 1.394(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.403(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.396(8) . ?
C50 C51 1.457(7) . ?
C52 C53 1.463(7) . ?
C53 C54 1.384(8) . ?
C53 C58 1.402(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(7) . ?
C58 C59 1.459(7) . ?
Cl1 C60 1.718(10) . ?
Cl2 C60 1.695(11) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
Cl3 C61 1.615(15) . ?
Cl4 C61 1.597(14) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
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 O2 N2 Fe1 28.3(6) . . . . ?
Zr1 O2 N2 C2 -144.8(4) . . . . ?
Zr1 O4 N4 Fe1 33.2(5) . . . . ?
Zr1 O4 N4 C7 -137.6(4) . . . . ?
Zr1 O6 N6 Fe1 33.0(5) . . . . ?
Zr1 O6 N6 C13 -129.0(4) . . . . ?
Zr1 N8 C28 N15 -25.0(7) . . . . ?
Zr1 N8 C28 C29 157.6(3) . . . . ?
Zr1 N8 C35 N9 25.9(7) . . . . ?
Zr1 N8 C35 C34 -157.6(3) . . . . ?
Zr1 N10 C36 N9 -30.7(7) . . . . ?
Zr1 N10 C36 C37 152.6(3) . . . . ?
Zr1 N10 C43 N11 29.1(7) . . . . ?
Zr1 N10 C43 C42 -152.8(3) . . . . ?
Zr1 N12 C44 N11 -35.9(6) . . . . ?
Zr1 N12 C44 C45 147.6(3) . . . . ?
Zr1 N12 C51 N13 32.1(7) . . . . ?
Zr1 N12 C51 C50 -147.9(3) . . . . ?
Zr1 N14 C52 N13 -28.3(7) . . . . ?
Zr1 N14 C52 C53 152.3(3) . . . . ?
Zr1 N14 C59 N15 32.0(7) . . . . ?
Zr1 N14 C59 C58 -151.6(3) . . . . ?
Fe1 N1 C1 C01F -165.9(4) . . . . ?
Fe1 N1 C1 C2 8.9(6) . . . . ?
Fe1 N2 C2 C1 4.6(6) . . . . ?
Fe1 N2 C2 C3 -175.4(4) . . . . ?
Fe1 N3 C6 C7 3.9(6) . . . . ?
Fe1 N3 C6 C11 -176.8(4) . . . . ?
Fe1 N4 C7 C6 8.4(6) . . . . ?
Fe1 N4 C7 C8 -171.9(4) . . . . ?
Fe1 N5 C12 C13 -3.5(6) . . . . ?
Fe1 N5 C12 C17 175.5(4) . . . . ?
Fe1 N6 C13 C12 13.6(6) . . . . ?
Fe1 N6 C13 C14 -164.7(4) . . . . ?
O1 N1 C1 C01F -2.2(8) . . . . ?
O1 N1 C1 C2 172.5(4) . . . . ?
O2 N2 C2 C1 178.3(4) . . . . ?
O2 N2 C2 C3 -1.7(8) . . . . ?
O3 N3 C6 C7 171.9(4) . . . . ?
O3 N3 C6 C11 -8.8(8) . . . . ?
O4 N4 C7 C6 179.9(4) . . . . ?
O4 N4 C7 C8 -0.4(8) . . . . ?
O5 N5 C12 C13 170.4(4) . . . . ?
O5 N5 C12 C17 -10.6(8) . . . . ?
O6 N6 C13 C12 177.5(4) . . . . ?
O6 N6 C13 C14 -0.8(7) . . . . ?
N1 Fe1 N5 O5 -48.5(4) . . . . ?
N1 Fe1 N5 C12 125.0(4) . . . . ?
N1 O1 B1 O3 51.1(5) . . . . ?
N1 O1 B1 O5 -70.5(5) . . . . ?
N1 O1 B1 C18 170.9(4) . . . . ?
N1 C1 C01F C5 -158.5(6) . . . . ?
N1 C1 C2 N2 -8.4(7) . . . . ?
N1 C1 C2 C3 171.6(5) . . . . ?
N2 Fe1 N5 O5 -102.9(6) . . . . ?
N2 Fe1 N5 C12 70.5(7) . . . . ?
N2 C2 C3 C4 -158.1(5) . . . . ?
N3 Fe1 N5 O5 36.5(4) . . . . ?
N3 Fe1 N5 C12 -150.0(4) . . . . ?
N3 O3 B1 O1 -72.0(5) . . . . ?
N3 O3 B1 O5 49.6(6) . . . . ?
N3 O3 B1 C18 168.4(4) . . . . ?
N3 C6 C7 N4 -7.7(7) . . . . ?
N3 C6 C7 C8 172.6(5) . . . . ?
N3 C6 C11 C10 -156.7(6) . . . . ?
N4 Fe1 N5 O5 111.8(4) . . . . ?
N4 Fe1 N5 C12 -74.7(4) . . . . ?
N4 C7 C8 C9 -163.0(5) . . . . ?
N5 O5 B1 O1 52.9(6) . . . . ?
N5 O5 B1 O3 -67.8(5) . . . . ?
N5 O5 B1 C18 172.4(4) . . . . ?
N5 C12 C13 N6 -6.5(7) . . . . ?
N5 C12 C13 C14 171.8(5) . . . . ?
N5 C12 C17 C16 -152.1(5) . . . . ?
N6 Fe1 N5 O5 -165.1(4) . . . . ?
N6 Fe1 N5 C12 8.4(4) . . . . ?
N6 C13 C14 C15 -167.1(5) . . . . ?
N8 C28 C29 C30 -177.8(5) . . . . ?
N8 C28 C29 C34 2.1(6) . . . . ?
N9 C36 C37 C38 1.0(9) . . . . ?
N9 C36 C37 C42 -177.2(5) . . . . ?
N10 C36 C37 C38 177.9(5) . . . . ?
N10 C36 C37 C42 -0.3(6) . . . . ?
N11 C44 C45 C46 6.1(9) . . . . ?
N11 C44 C45 C50 -174.1(5) . . . . ?
N12 C44 C45 C46 -177.3(5) . . . . ?
N12 C44 C45 C50 2.5(5) . . . . ?
N13 C52 C53 C54 0.4(9) . . . . ?
N13 C52 C53 C58 -179.3(5) . . . . ?
N14 C52 C53 C54 179.8(5) . . . . ?
N14 C52 C53 C58 0.1(6) . . . . ?
N15 C28 C29 C30 4.7(9) . . . . ?
N15 C28 C29 C34 -175.4(5) . . . . ?
C1 C01F C5 C4 -51.9(7) . . . . ?
C1 C2 C3 C4 21.9(8) . . . . ?
C01F C1 C2 N2 166.7(5) . . . . ?
C01F C1 C2 C3 -13.2(8) . . . . ?
C2 C1 C01F C5 27.1(7) . . . . ?
C2 C3 C4 C5 -46.5(7) . . . . ?
C3 C4 C5 C01F 64.2(7) . . . . ?
C6 C7 C8 C9 16.6(7) . . . . ?
C7 C6 C11 C10 22.6(8) . . . . ?
C7 C8 C9 C10 -43.1(7) . . . . ?
C8 C9 C10 C11 62.3(7) . . . . ?
C9 C10 C11 C6 -49.1(7) . . . . ?
C11 C6 C7 N4 172.9(5) . . . . ?
C11 C6 C7 C8 -6.8(8) . . . . ?
C12 C13 C14 C15 14.8(8) . . . . ?
C13 C12 C17 C16 26.7(7) . . . . ?
C13 C14 C15 C16 -42.9(7) . . . . ?
C14 C15 C16 C17 65.8(6) . . . . ?
C15 C16 C17 C12 -54.9(6) . . . . ?
C17 C12 C13 N6 174.5(5) . . . . ?
C17 C12 C13 C14 -7.2(8) . . . . ?
C18 C19 C20 C21 -1.7(9) . . . . ?
C19 C18 C23 C22 -0.1(10) . . . . ?
C19 C18 B1 O1 47.2(7) . . . . ?
C19 C18 B1 O3 166.5(5) . . . . ?
C19 C18 B1 O5 -73.0(6) . . . . ?
C19 C20 C21 C22 -0.3(9) . . . . ?
C19 C20 C21 C24 177.9(6) . . . . ?
C20 C21 C22 C23 2.0(10) . . . . ?
C20 C21 C24 O7 166.2(7) . . . . ?
C20 C21 C24 N7 -15.2(10) . . . . ?
C21 C22 C23 C18 -1.9(11) . . . . ?
C22 C21 C24 O7 -15.6(11) . . . . ?
C22 C21 C24 N7 163.0(7) . . . . ?
C23 C18 C19 C20 1.8(8) . . . . ?
C23 C18 B1 O1 -134.6(6) . . . . ?
C23 C18 B1 O3 -15.3(8) . . . . ?
C23 C18 B1 O5 105.2(6) . . . . ?
C24 N7 C25 C26 72.0(8) . . . . ?
C24 C21 C22 C23 -176.2(7) . . . . ?
C25 N7 C24 O7 10.3(11) . . . . ?
C25 N7 C24 C21 -168.4(6) . . . . ?
C28 N8 C35 N9 -173.1(5) . . . . ?
C28 N8 C35 C34 3.4(5) . . . . ?
C28 N15 C59 N14 3.1(8) . . . . ?
C28 N15 C59 C58 -172.9(5) . . . . ?
C28 C29 C30 C31 178.7(5) . . . . ?
C28 C29 C34 C33 -179.7(5) . . . . ?
C28 C29 C34 C35 -0.1(5) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C29 C34 C35 N8 -2.0(6) . . . . ?
C29 C34 C35 N9 174.7(5) . . . . ?
C30 C29 C34 C33 0.2(8) . . . . ?
C30 C29 C34 C35 179.9(5) . . . . ?
C30 C31 C32 C33 0.4(9) . . . . ?
C31 C32 C33 C34 -1.4(8) . . . . ?
C32 C33 C34 C29 1.1(8) . . . . ?
C32 C33 C34 C35 -178.4(5) . . . . ?
C33 C34 C35 N8 177.6(5) . . . . ?
C33 C34 C35 N9 -5.7(9) . . . . ?
C34 C29 C30 C31 -1.2(8) . . . . ?
C35 N8 C28 N15 174.0(5) . . . . ?
C35 N8 C28 C29 -3.4(6) . . . . ?
C35 N9 C36 N10 -1.0(8) . . . . ?
C35 N9 C36 C37 175.3(5) . . . . ?
C36 N9 C35 N8 3.6(8) . . . . ?
C36 N9 C35 C34 -172.5(5) . . . . ?
C36 N10 C43 N11 -177.7(5) . . . . ?
C36 N10 C43 C42 0.4(5) . . . . ?
C36 C37 C38 C39 -178.5(5) . . . . ?
C36 C37 C42 C41 178.7(5) . . . . ?
C36 C37 C42 C43 0.5(6) . . . . ?
C37 C38 C39 C40 0.6(8) . . . . ?
C37 C42 C43 N10 -0.6(6) . . . . ?
C37 C42 C43 N11 177.6(5) . . . . ?
C38 C37 C42 C41 0.2(8) . . . . ?
C38 C37 C42 C43 -177.9(5) . . . . ?
C38 C39 C40 C41 -0.2(9) . . . . ?
C39 C40 C41 C42 -0.1(8) . . . . ?
C40 C41 C42 C37 0.1(8) . . . . ?
C40 C41 C42 C43 177.7(5) . . . . ?
C41 C42 C43 N10 -178.5(5) . . . . ?
C41 C42 C43 N11 -0.2(9) . . . . ?
C42 C37 C38 C39 -0.6(8) . . . . ?
C43 N10 C36 N9 176.6(5) . . . . ?
C43 N10 C36 C37 -0.1(5) . . . . ?
C43 N11 C44 N12 -2.7(8) . . . . ?
C43 N11 C44 C45 173.3(5) . . . . ?
C44 N11 C43 N10 6.8(8) . . . . ?
C44 N11 C43 C42 -171.1(5) . . . . ?
C44 N12 C51 N13 -179.4(5) . . . . ?
C44 N12 C51 C50 0.6(5) . . . . ?
C44 C45 C46 C47 179.7(5) . . . . ?
C44 C45 C50 C49 178.5(5) . . . . ?
C44 C45 C50 C51 -2.1(5) . . . . ?
C45 C46 C47 C48 1.5(8) . . . . ?
C45 C50 C51 N12 1.0(5) . . . . ?
C45 C50 C51 N13 -179.1(5) . . . . ?
C46 C45 C50 C49 -1.7(8) . . . . ?
C46 C45 C50 C51 177.8(4) . . . . ?
C46 C47 C48 C49 -1.2(8) . . . . ?
C47 C48 C49 C50 -0.6(8) . . . . ?
C48 C49 C50 C45 2.0(8) . . . . ?
C48 C49 C50 C51 -177.3(5) . . . . ?
C49 C50 C51 N12 -179.7(5) . . . . ?
C49 C50 C51 N13 0.3(9) . . . . ?
C50 C45 C46 C47 -0.1(7) . . . . ?
C51 N12 C44 N11 174.5(5) . . . . ?
C51 N12 C44 C45 -1.9(5) . . . . ?
C51 N13 C52 N14 -3.8(8) . . . . ?
C51 N13 C52 C53 175.4(5) . . . . ?
C52 N13 C51 N12 1.8(8) . . . . ?
C52 N13 C51 C50 -178.1(5) . . . . ?
C52 N14 C59 N15 -173.5(5) . . . . ?
C52 N14 C59 C58 2.9(5) . . . . ?
C52 C53 C54 C55 178.4(5) . . . . ?
C52 C53 C58 C57 -179.1(5) . . . . ?
C52 C53 C58 C59 1.6(5) . . . . ?
C53 C54 C55 C56 1.3(8) . . . . ?
C53 C58 C59 N14 -2.8(6) . . . . ?
C53 C58 C59 N15 173.8(5) . . . . ?
C54 C53 C58 C57 1.1(8) . . . . ?
C54 C53 C58 C59 -178.1(5) . . . . ?
C54 C55 C56 C57 0.2(9) . . . . ?
C55 C56 C57 C58 -1.0(8) . . . . ?
C56 C57 C58 C53 0.3(8) . . . . ?
C56 C57 C58 C59 179.4(5) . . . . ?
C57 C58 C59 N14 178.0(5) . . . . ?
C57 C58 C59 N15 -5.3(9) . . . . ?
C58 C53 C54 C55 -1.9(8) . . . . ?
C59 N14 C52 N13 177.5(5) . . . . ?
C59 N14 C52 C53 -1.9(5) . . . . ?
C59 N15 C28 N8 -7.1(8) . . . . ?
C59 N15 C28 C29 170.0(5) . . . . ?
B1 O1 N1 Fe1 19.5(5) . . . . ?
B1 O1 N1 C1 -143.4(5) . . . . ?
B1 O3 N3 Fe1 18.7(6) . . . . ?
B1 O3 N3 C6 -148.8(5) . . . . ?
B1 O5 N5 Fe1 13.1(6) . . . . ?
B1 O5 N5 C12 -160.5(5) . . . . ?
B1 C18 C19 C20 -179.9(5) . . . . ?
B1 C18 C23 C22 -178.3(6) . . . . ?
