# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_ss226_zr_co_co_co_zr
_database_code_depnum_ccdc_archive 'CCDC 2347216'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_ss226_zr_co_co_co_zr 
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From Zr1             5.64 eA-3  
RESPONSE: This  arises from twinning, for which a sensible twin law 
cannot be found.
;
_vrf_PLAT973_ss226_zr_co_co_co_zr 
;
PROBLEM: Check Calcd Positive Resid. Density on       Zr1       2.70 eA-3  
RESPONSE: This  arises from twinning, for which a sensible twin law 
cannot be found.
;
_vrf_PLAT084_ss226_zr_co_co_co_zr 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: The best available crystal was a thin plate of low reflective
power.
;
_vrf_PLAT097_ss226_zr_co_co_co_zr 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.53 eA-3  
RESPONSE: This  arises from twinning, for which a sensible twin law 
cannot be found.
;
# end Validation Reply Form

_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94 H62 Co3 N34 O6 Zr2, 6(C H Cl3), 1[CHCl3]'
_chemical_formula_sum            'C101 H69 Cl21 Co3 N34 O6 Zr2'
_chemical_formula_weight         2958.58
_chemical_melting_point          ?
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'
Cl Cl 0.1436 0.1747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3004 1.0621 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.541(3)
_cell_length_b                   13.436(3)
_cell_length_c                   17.462(4)
_cell_angle_alpha                84.63(3)
_cell_angle_beta                 76.91(3)
_cell_angle_gamma                79.80(3)
_cell_volume                     2816.3(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    24317
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1162 before and 0.1097 after correction.
The Ratio of minimum to maximum transmission is 0.7094.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_unetI/netI     0.1370
_diffrn_reflns_Laue_measured_fraction_full 0.946
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20552
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         1.257
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_wavelength     0.745
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5872
_reflns_number_total             9626
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'iMosflm (Battye et al., 2011)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         4.530
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.313
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.488
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         9626
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.2000
_refine_ls_R_factor_gt           0.1531
_refine_ls_restrained_S_all      1.483
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4001
_refine_ls_wR_factor_ref         0.4304
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C50) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N15) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C17) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(N12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C48(H48), C49(H49), C50(H50)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C34(H34), C42(H42), C43(H43), C44(H44),
 C45(H45), C26(H26), C27(H27), C28(H28), C29(H29), C19(H19), C20(H20), C21(H21),
  C18(H18), C13(H13), C3(H3), C14(H14), C8(H8), C9(H9), C4(H4)
3.c Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C46(C41,C42,C43,C44,C45), C25(C26,C27,C28,C29,C30),
 C19(C20,C21,C22,C17,C18)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.55878(12) 0.57177(10) 0.80255(8) 0.0240(4) Uani 1 1 d . . . . .
Co1 Co 0.53017(17) 0.78843(14) 0.64969(12) 0.0232(5) Uani 1 1 d . . . . .
Co2 Co 0.5000 1.0000 0.5000 0.0236(7) Uani 1 2 d S . P A 1
Cl05 Cl 0.7591(4) 0.6623(4) 0.4524(3) 0.0466(11) Uani 1 1 d . . . . .
Cl06 Cl 0.8366(5) 0.4739(4) 0.5313(3) 0.0566(13) Uani 1 1 d . . . . .
Cl07 Cl 0.5971(5) 1.0259(4) 0.7796(4) 0.0599(15) Uani 1 1 d . . . . .
Cl08 Cl 0.1586(4) 0.7711(4) 0.5676(3) 0.0513(12) Uani 1 1 d . . . . .
Cl09 Cl 0.1598(8) 0.7519(6) 0.7314(4) 0.095(3) Uani 1 1 d . . . . .
Cl0A Cl 0.8058(5) 0.9082(5) 0.8003(4) 0.0631(14) Uani 1 1 d . . . . .
Cl0B Cl 0.6243(5) 0.9449(4) 0.9344(3) 0.0584(14) Uani 1 1 d . . . . .
Cl0C Cl 0.0509(5) 0.9370(5) 0.6625(5) 0.080(2) Uani 1 1 d . . . . .
N5 N 0.4959(10) 0.7972(9) 0.7609(7) 0.023(3) Uani 1 1 d . U . . .
O1 O 0.4379(9) 0.6144(8) 0.7347(6) 0.029(2) Uani 1 1 d . . . . .
N13 N 0.8475(10) 0.4768(9) 0.7842(7) 0.025(3) Uani 1 1 d . . . . .
O3 O 0.5483(9) 0.7326(7) 0.8111(6) 0.028(2) Uani 1 1 d . . . . .
N17 N 0.2974(11) 0.5344(9) 0.9262(7) 0.024(3) Uani 1 1 d . . . . .
N16 N 0.4701(12) 0.5927(9) 0.9283(8) 0.029(3) Uani 1 1 d . . . . .
N1 N 0.4555(10) 0.6718(9) 0.6666(8) 0.026(3) Uani 1 1 d . . . . .
C32 C 0.8040(14) 0.5464(11) 0.8350(9) 0.029(3) Uani 1 1 d . . . . .
N12 N 0.6743(10) 0.4279(9) 0.7715(7) 0.026(3) Uani 1 1 d . U . . .
C40 C 0.4959(13) 0.6567(11) 0.9752(9) 0.028(3) Uani 1 1 d . U . . .
C31 C 0.7888(13) 0.4194(10) 0.7568(8) 0.023(3) Uani 1 1 d . . . . .
N6 N 0.4121(10) 0.8982(9) 0.6577(7) 0.022(3) Uani 1 1 d . . . . .
N14 N 0.6929(12) 0.5752(9) 0.8674(7) 0.029(3) Uani 1 1 d . . . . .
C33 C 0.8674(7) 0.6006(7) 0.8696(6) 0.027(3) Uani 1 1 d G . . . .
C38 C 0.7935(6) 0.6601(8) 0.9258(6) 0.033(4) Uani 1 1 d G . . . .
C37 C 0.8328(8) 0.7210(7) 0.9697(6) 0.036(4) Uani 1 1 d G . . . .
H37 H 0.7823 0.7616 1.0081 0.043 Uiso 1 1 calc R U . . .
C36 C 0.9460(8) 0.7226(7) 0.9573(6) 0.043(4) Uani 1 1 d G . . . .
H36 H 0.9728 0.7642 0.9873 0.051 Uiso 1 1 calc R U . . .
C35 C 1.0199(6) 0.6631(8) 0.9011(7) 0.040(4) Uani 1 1 d G . . . .
H35 H 1.0972 0.6642 0.8927 0.048 Uiso 1 1 calc R U . . .
C34 C 0.9806(7) 0.6022(7) 0.8573(6) 0.032(4) Uani 1 1 d G . . . .
H34 H 1.0311 0.5616 0.8188 0.039 Uiso 1 1 calc R U . . .
N9 N 0.3788(11) 0.9697(10) 0.6036(8) 0.030(3) Uani 1 1 d . . . . .
C16 C 0.3414(13) 0.4687(11) 0.8711(9) 0.025(3) Uani 1 1 d . U . . .
C46 C 0.3110(8) 0.6545(7) 1.0158(5) 0.030(3) Uani 1 1 d G . . . .
C41 C 0.3972(6) 0.6974(7) 1.0301(6) 0.026(3) Uani 1 1 d G . . . .
C42 C 0.3751(7) 0.7717(7) 1.0844(6) 0.032(4) Uani 1 1 d G . . . .
H42 H 0.4340 0.8010 1.0942 0.039 Uiso 1 1 calc R U . . .
C43 C 0.2668(8) 0.8031(7) 1.1244(6) 0.036(4) Uani 1 1 d G . . . .
H43 H 0.2517 0.8538 1.1615 0.043 Uiso 1 1 calc R U . . .
C44 C 0.1806(7) 0.7602(7) 1.1101(6) 0.034(4) Uani 1 1 d G . . . .
H44 H 0.1067 0.7816 1.1375 0.041 Uiso 1 1 calc R U . . .
C45 C 0.2027(7) 0.6859(7) 1.0558(6) 0.032(4) Uani 1 1 d G . . . .
H45 H 0.1438 0.6566 1.0460 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7527(6) 0.2948(7) 0.6942(6) 0.030(3) Uani 1 1 d G . . . .
C26 C 0.7768(7) 0.2091(7) 0.6507(7) 0.033(4) Uani 1 1 d G . . . .
H26 H 0.7183 0.1791 0.6411 0.040 Uiso 1 1 calc R U . . .
C27 C 0.8865(8) 0.1673(7) 0.6213(7) 0.039(4) Uani 1 1 d G . . . .
H27 H 0.9029 0.1087 0.5916 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9721(6) 0.2111(8) 0.6354(7) 0.036(4) Uani 1 1 d G U . . .
H28 H 1.0470 0.1825 0.6153 0.043 Uiso 1 1 calc R U . . .
C29 C 0.9480(7) 0.2969(7) 0.6789(7) 0.033(4) Uani 1 1 d G . . . .
H29 H 1.0065 0.3269 0.6886 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8383(8) 0.3387(6) 0.7083(6) 0.028(3) Uani 1 1 d G . . . .
N2 N 0.5219(10) 0.7767(9) 0.5445(7) 0.025(3) Uani 1 1 d . U . . .
N7 N 0.5268(11) 0.8399(10) 0.4820(7) 0.026(3) Uani 1 1 d . . . . .
C7 C 0.7379(13) 0.8415(12) 0.6112(9) 0.028(3) Uani 1 1 d . . . . .
C19 C 0.1288(6) 0.3293(7) 0.8260(6) 0.033(4) Uani 1 1 d G . . . .
H19 H 0.0522 0.3237 0.8385 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2017(8) 0.2703(7) 0.7691(6) 0.034(4) Uani 1 1 d G . . . .
H20 H 0.1749 0.2244 0.7426 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3137(7) 0.2785(7) 0.7508(5) 0.034(4) Uani 1 1 d G . . . .
H21 H 0.3635 0.2381 0.7119 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3528(5) 0.3457(7) 0.7895(6) 0.027(3) Uani 1 1 d G . . . .
C17 C 0.2799(7) 0.4047(7) 0.8464(5) 0.026(3) Uani 1 1 d G U . . .
C18 C 0.1679(7) 0.3965(7) 0.8646(5) 0.030(3) Uani 1 1 d G . . . .
H18 H 0.1180 0.4369 0.9035 0.036 Uiso 1 1 calc R U . . .
O2 O 0.6696(9) 0.6040(7) 0.6955(6) 0.028(2) Uani 1 1 d . U . . .
N4 N 0.6312(11) 0.8811(9) 0.6123(7) 0.028(3) Uani 1 1 d . . . . .
N11 N 0.5522(11) 0.3279(9) 0.7370(8) 0.026(3) Uani 1 1 d . . . . .
N15 N 0.5938(11) 0.6821(10) 0.9728(8) 0.030(3) Uani 1 1 d . U . . .
C23 C 0.4587(14) 0.3740(11) 0.7818(9) 0.029(3) Uani 1 1 d . . . . .
C47 C 0.3578(13) 0.5884(10) 0.9527(9) 0.024(3) Uani 1 1 d . . . . .
C24 C 0.6521(15) 0.3523(12) 0.7336(9) 0.031(4) Uani 1 1 d . . . . .
C12 C 0.3674(13) 0.9234(11) 0.7301(9) 0.026(3) Uani 1 1 d . U . . .
C39 C 0.6879(13) 0.6424(11) 0.9232(9) 0.027(3) Uani 1 1 d . . . . .
C13 C 0.2924(13) 1.0174(12) 0.7265(9) 0.029(3) Uani 1 1 d . U . . .
H13 H 0.2446 1.0542 0.7684 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6651(11) 0.6995(9) 0.6605(7) 0.026(3) Uani 1 1 d . . . . .
N8 N 0.6231(11) 0.9693(9) 0.5705(7) 0.025(3) Uani 1 1 d . . . . .
C6 C 0.7574(13) 0.7382(11) 0.6434(9) 0.026(3) Uani 1 1 d . . . . .
N10 N 0.4505(11) 0.4502(9) 0.8325(8) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.4466(13) 0.7135(10) 0.4598(9) 0.026(3) Uani 1 1 d . . . . .
H3 H 0.4131 0.6710 0.4350 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3077(13) 1.0398(11) 0.6474(9) 0.028(3) Uani 1 1 d . U . . .
H14 H 0.2711 1.0999 0.6252 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8054(13) 0.9093(11) 0.5699(9) 0.024(3) Uani 1 1 d . . . . .
H8 H 0.8838 0.9038 0.5604 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3960(15) 0.5368(13) 0.6067(10) 0.034(4) Uani 1 1 d . . . . .
H5A H 0.3874 0.5267 0.5537 0.052 Uiso 1 1 calc R U . . .
H5B H 0.3242 0.5389 0.6437 0.052 Uiso 1 1 calc R U . . .
H5C H 0.4492 0.4808 0.6230 0.052 Uiso 1 1 calc R U . . .
C9 C 0.7272(13) 0.9887(12) 0.5459(9) 0.030(3) Uani 1 1 d . U . . .
H9 H 0.7461 1.0483 0.5160 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4682(12) 0.6994(11) 0.5349(8) 0.022(3) Uani 1 1 d . U . . .
C4 C 0.4832(12) 0.8000(12) 0.4297(9) 0.028(3) Uani 1 1 d . . . . .
H4 H 0.4791 0.8295 0.3787 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3640(15) 0.8742(13) 0.8766(10) 0.039(4) Uani 1 1 d . . . . .
H15A H 0.3655 0.9431 0.8899 0.059 Uiso 1 1 calc R U . . .
H15B H 0.4094 0.8254 0.9063 0.059 Uiso 1 1 calc R U . . .
H15C H 0.2874 0.8609 0.8900 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8664(13) 0.6840(11) 0.6550(11) 0.033(4) Uani 1 1 d . . . . .
H10A H 0.8764 0.6969 0.7070 0.050 Uiso 1 1 calc R U . . .
H10B H 0.9254 0.7080 0.6142 0.050 Uiso 1 1 calc R U . . .
H10C H 0.8696 0.6111 0.6514 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4089(14) 0.8638(14) 0.7909(9) 0.034(4) Uani 1 1 d . . . . .
C1 C 0.4376(13) 0.6346(11) 0.6062(9) 0.028(3) Uani 1 1 d . . . . .
C48 C 0.8671(16) 0.5585(14) 0.4491(11) 0.042(4) Uani 1 1 d . . . . .
H48 H 0.9365 0.5843 0.4509 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6606(17) 0.9257(14) 0.8340(12) 0.048(5) Uani 1 1 d . . . . .
H49 H 0.6342 0.8625 0.8254 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1611(17) 0.8355(15) 0.6483(11) 0.044(4) Uani 1 1 d . U . . .
H50 H 0.2320 0.8638 0.6370 0.052 Uiso 1 1 calc R U . . .
Cl2 Cl 0.8894(4) 0.4975(3) 0.3617(3) 0.0436(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.100(11) . ?
Zr1 O3 2.159(10) . ?
Zr1 N16 2.245(13) . ?
Zr1 N12 2.231(12) . ?
Zr1 N14 2.239(13) . ?
Zr1 O2 2.120(11) . ?
Zr1 N10 2.256(13) . ?
Co1 N5 1.902(12) . ?
Co1 N1 1.931(13) . ?
Co1 N6 1.886(12) . ?
Co1 N2 1.886(12) . ?
Co1 N4 1.901(13) . ?
Co1 N3 1.927(13) . ?
Co2 N9 2.141(14) . ?
Co2 N9 2.141(14) 2_676 ?
Co2 N7 2.158(13) . ?
Co2 N7 2.158(13) 2_676 ?
Co2 N8 2.147(12) . ?
Co2 N8 2.146(12) 2_676 ?
Cl05 C48 1.759(19) . ?
Cl06 C48 1.76(2) . ?
Cl07 C49 1.75(2) . ?
Cl08 C50 1.730(19) . ?
Cl09 C50 1.75(2) . ?
Cl0A C49 1.76(2) . ?
Cl0B C49 1.74(2) . ?
Cl0C C50 1.75(2) . ?
N5 O3 1.367(15) . ?
N5 C11 1.32(2) . ?
O1 N1 1.351(16) . ?
N13 C32 1.31(2) . ?
N13 C31 1.341(19) . ?
N17 C16 1.324(19) . ?
N17 C47 1.315(19) . ?
N16 C40 1.365(19) . ?
N16 C47 1.39(2) . ?
N1 C1 1.29(2) . ?
C32 N14 1.38(2) . ?
C32 C33 1.426(18) . ?
N12 C31 1.39(2) . ?
N12 C24 1.36(2) . ?
C40 C41 1.440(18) . ?
C40 N15 1.32(2) . ?
C31 C30 1.404(15) . ?
N6 N9 1.362(17) . ?
N6 C12 1.311(19) . ?
N14 C39 1.37(2) . ?
C33 C38 1.3900 . ?
C33 C34 1.3900 . ?
C38 C37 1.3900 . ?
C38 C39 1.398(17) . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C34 1.3900 . ?
C34 H34 0.9500 . ?
N9 C14 1.34(2) . ?
C16 C17 1.406(16) . ?
C16 N10 1.37(2) . ?
C46 C41 1.3900 . ?
C46 C45 1.3900 . ?
C46 C47 1.433(16) . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C25 C24 1.422(18) . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
N2 N7 1.315(17) . ?
N2 C2 1.374(18) . ?
N7 C4 1.36(2) . ?
C7 N4 1.35(2) . ?
C7 C6 1.45(2) . ?
C7 C8 1.39(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C19 C18 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 C17 1.3900 . ?
C22 C23 1.420(18) . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
O2 N3 1.366(15) . ?
N4 N8 1.334(17) . ?
N11 C23 1.34(2) . ?
N11 C24 1.34(2) . ?
N15 C39 1.35(2) . ?
C23 N10 1.391(19) . ?
C12 C13 1.44(2) . ?
C12 C11 1.41(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.36(2) . ?
N3 C6 1.31(2) . ?
N8 C9 1.34(2) . ?
C6 C10 1.48(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.39(2) . ?
C3 C4 1.34(2) . ?
C14 H14 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.42(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C1 1.49(2) . ?
C9 H9 0.9500 . ?
C2 C1 1.47(2) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C11 1.48(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C48 H48 1.0000 . ?
C48 Cl2 1.743(19) . ?
C49 H49 1.0000 . ?
C50 H50 1.0000 . ?

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 84.7(4) . . ?
O1 Zr1 N16 106.2(4) . . ?
O1 Zr1 N12 115.4(4) . . ?
O1 Zr1 N14 162.8(4) . . ?
O1 Zr1 O2 83.5(4) . . ?
O1 Zr1 N10 75.4(4) . . ?
O3 Zr1 N16 78.1(4) . . ?
O3 Zr1 N12 144.5(5) . . ?
O3 Zr1 N14 78.8(4) . . ?
O3 Zr1 N10 140.0(5) . . ?
N16 Zr1 N10 74.8(5) . . ?
N12 Zr1 N16 119.3(4) . . ?
N12 Zr1 N14 76.9(5) . . ?
N12 Zr1 N10 75.3(5) . . ?
N14 Zr1 N16 75.1(5) . . ?
N14 Zr1 N10 120.8(4) . . ?
O2 Zr1 O3 80.9(4) . . ?
O2 Zr1 N16 155.8(4) . . ?
O2 Zr1 N12 73.3(4) . . ?
O2 Zr1 N14 89.2(5) . . ?
O2 Zr1 N10 129.3(4) . . ?
N5 Co1 N1 87.3(5) . . ?
N5 Co1 N3 87.9(5) . . ?
N6 Co1 N5 81.3(5) . . ?
N6 Co1 N1 103.1(5) . . ?
N6 Co1 N4 89.1(5) . . ?
N6 Co1 N3 163.5(5) . . ?
N2 Co1 N5 164.0(5) . . ?
N2 Co1 N1 82.1(6) . . ?
N2 Co1 N6 89.4(5) . . ?
N2 Co1 N4 88.5(6) . . ?
N2 Co1 N3 103.8(5) . . ?
N4 Co1 N5 104.3(5) . . ?
N4 Co1 N1 164.4(6) . . ?
N4 Co1 N3 81.6(5) . . ?
N3 Co1 N1 88.7(5) . . ?
N9 Co2 N9 180.0 2_676 . ?
N9 Co2 N7 87.0(5) . . ?
N9 Co2 N7 87.0(5) 2_676 2_676 ?
N9 Co2 N7 93.0(5) . 2_676 ?
N9 Co2 N7 93.0(5) 2_676 . ?
N9 Co2 N8 88.2(5) 2_676 2_676 ?
N9 Co2 N8 88.2(5) . . ?
N9 Co2 N8 91.8(5) . 2_676 ?
N9 Co2 N8 91.8(5) 2_676 . ?
N7 Co2 N7 180.0 2_676 . ?
N8 Co2 N7 91.9(5) 2_676 . ?
N8 Co2 N7 88.1(5) 2_676 2_676 ?
N8 Co2 N7 91.9(5) . 2_676 ?
N8 Co2 N7 88.1(5) . . ?
N8 Co2 N8 180.0(4) 2_676 . ?
O3 N5 Co1 124.0(9) . . ?
C11 N5 Co1 116.9(10) . . ?
C11 N5 O3 118.8(12) . . ?
N1 O1 Zr1 122.6(8) . . ?
C32 N13 C31 124.2(14) . . ?
N5 O3 Zr1 118.3(8) . . ?
C47 N17 C16 122.1(14) . . ?
C40 N16 Zr1 123.2(11) . . ?
C40 N16 C47 107.7(13) . . ?
C47 N16 Zr1 121.4(10) . . ?
O1 N1 Co1 125.0(9) . . ?
C1 N1 Co1 118.2(11) . . ?
C1 N1 O1 115.7(13) . . ?
N13 C32 N14 127.0(15) . . ?
N13 C32 C33 124.0(14) . . ?
N14 C32 C33 108.9(12) . . ?
C31 N12 Zr1 123.6(9) . . ?
C24 N12 Zr1 124.9(10) . . ?
C24 N12 C31 106.4(13) . . ?
N16 C40 C41 109.5(13) . . ?
N15 C40 N16 128.0(15) . . ?
N15 C40 C41 122.5(13) . . ?
N13 C31 N12 126.9(13) . . ?
N13 C31 C30 123.0(13) . . ?
N12 C31 C30 110.1(12) . . ?
N9 N6 Co1 132.3(10) . . ?
C12 N6 Co1 114.0(10) . . ?
C12 N6 N9 112.0(12) . . ?
C32 N14 Zr1 122.9(10) . . ?
C39 N14 Zr1 125.0(10) . . ?
C39 N14 C32 106.2(13) . . ?
C38 C33 C32 107.4(9) . . ?
C38 C33 C34 120.0 . . ?
C34 C33 C32 132.6(9) . . ?
C33 C38 C39 106.0(9) . . ?
C37 C38 C33 120.0 . . ?
C37 C38 C39 134.0(9) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
N6 N9 Co2 117.3(10) . . ?
C14 N9 Co2 125.5(11) . . ?
C14 N9 N6 103.9(12) . . ?
N17 C16 C17 122.9(13) . . ?
N17 C16 N10 126.5(14) . . ?
N10 C16 C17 110.5(12) . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C47 106.9(9) . . ?
C45 C46 C47 132.8(9) . . ?
C46 C41 C40 106.7(9) . . ?
C46 C41 C42 120.0 . . ?
C42 C41 C40 133.0(9) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C24 133.4(9) . . ?
C30 C25 C24 106.5(9) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C31 106.8(9) . . ?
C29 C30 C31 133.1(9) . . ?
C29 C30 C25 120.0 . . ?
N7 N2 Co1 133.7(10) . . ?
N7 N2 C2 109.4(12) . . ?
C2 N2 Co1 113.7(10) . . ?
N2 N7 Co2 118.0(9) . . ?
N2 N7 C4 107.0(13) . . ?
C4 N7 Co2 123.1(10) . . ?
N4 C7 C6 115.7(14) . . ?
N4 C7 C8 109.0(13) . . ?
C8 C7 C6 134.8(15) . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 C23 133.2(8) . . ?
C17 C22 C23 106.8(8) . . ?
C22 C17 C16 107.0(8) . . ?
C18 C17 C16 132.9(8) . . ?
C18 C17 C22 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
N3 O2 Zr1 121.5(8) . . ?
C7 N4 Co1 114.2(10) . . ?
N8 N4 Co1 132.5(10) . . ?
N8 N4 C7 111.2(13) . . ?
C23 N11 C24 123.4(13) . . ?
C40 N15 C39 123.2(14) . . ?
N11 C23 C22 124.3(12) . . ?
N11 C23 N10 126.1(14) . . ?
N10 C23 C22 109.4(12) . . ?
N17 C47 N16 129.0(14) . . ?
N17 C47 C46 121.9(13) . . ?
N16 C47 C46 109.1(11) . . ?
N12 C24 C25 110.1(14) . . ?
N11 C24 N12 126.4(14) . . ?
N11 C24 C25 123.2(14) . . ?
N6 C12 C13 107.9(13) . . ?
N6 C12 C11 117.2(15) . . ?
C11 C12 C13 134.5(15) . . ?
N14 C39 C38 111.5(13) . . ?
N15 C39 N14 124.6(14) . . ?
N15 C39 C38 123.8(13) . . ?
C12 C13 H13 129.0 . . ?
C14 C13 C12 101.9(13) . . ?
C14 C13 H13 129.0 . . ?
O2 N3 Co1 124.6(9) . . ?
C6 N3 Co1 117.5(10) . . ?
C6 N3 O2 117.2(12) . . ?
N4 N8 Co2 117.8(9) . . ?
N4 N8 C9 105.8(12) . . ?
C9 N8 Co2 124.1(10) . . ?
C7 C6 C10 124.5(14) . . ?
N3 C6 C7 110.7(13) . . ?
N3 C6 C10 124.8(13) . . ?
C16 N10 Zr1 122.9(10) . . ?
C16 N10 C23 106.3(12) . . ?
C23 N10 Zr1 121.8(10) . . ?
C2 C3 H3 127.4 . . ?
C4 C3 H3 127.4 . . ?
C4 C3 C2 105.1(13) . . ?
N9 C14 C13 114.1(13) . . ?
N9 C14 H14 122.9 . . ?
C13 C14 H14 122.9 . . ?
C7 C8 H8 128.9 . . ?
C7 C8 C9 102.2(13) . . ?
C9 C8 H8 128.9 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
N8 C9 C8 111.7(14) . . ?
N8 C9 H9 124.1 . . ?
C8 C9 H9 124.1 . . ?
N2 C2 C3 107.3(12) . . ?
N2 C2 C1 114.9(12) . . ?
C3 C2 C1 137.3(13) . . ?
N7 C4 H4 124.5 . . ?
C3 C4 N7 111.0(14) . . ?
C3 C4 H4 124.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 110.2(14) . . ?
N5 C11 C15 124.2(14) . . ?
C12 C11 C15 125.6(16) . . ?
N1 C1 C5 125.5(14) . . ?
N1 C1 C2 110.6(13) . . ?
C2 C1 C5 123.9(13) . . ?
Cl05 C48 Cl06 110.2(11) . . ?
Cl05 C48 H48 108.4 . . ?
Cl06 C48 H48 108.4 . . ?
Cl2 C48 Cl05 110.6(9) . . ?
Cl2 C48 Cl06 110.9(11) . . ?
Cl2 C48 H48 108.4 . . ?
Cl07 C49 Cl0A 110.5(12) . . ?
Cl07 C49 H49 108.0 . . ?
Cl0A C49 H49 108.0 . . ?
Cl0B C49 Cl07 111.6(11) . . ?
Cl0B C49 Cl0A 110.8(10) . . ?
Cl0B C49 H49 108.0 . . ?
Cl08 C50 Cl09 110.1(11) . . ?
Cl08 C50 Cl0C 110.1(11) . . ?
Cl08 C50 H50 108.0 . . ?
Cl09 C50 Cl0C 112.5(11) . . ?
Cl09 C50 H50 108.0 . . ?
Cl0C C50 H50 108.0 . . ?

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 O1 N1 Co1 -41.8(14) . . . . ?
Zr1 O1 N1 C1 126.0(12) . . . . ?
Zr1 N16 C40 C41 147.8(9) . . . . ?
Zr1 N16 C40 N15 -31(2) . . . . ?
Zr1 N16 C47 N17 31.8(19) . . . . ?
Zr1 N16 C47 C46 -148.5(9) . . . . ?
Zr1 N12 C31 N13 26(2) . . . . ?
Zr1 N12 C31 C30 -155.0(9) . . . . ?
Zr1 N12 C24 C25 155.5(9) . . . . ?
Zr1 N12 C24 N11 -30(2) . . . . ?
Zr1 N14 C39 C38 -151.5(9) . . . . ?
Zr1 N14 C39 N15 32(2) . . . . ?
Zr1 O2 N3 Co1 -43.3(14) . . . . ?
Zr1 O2 N3 C6 126.5(11) . . . . ?
Co1 N5 O3 Zr1 -52.1(13) . . . . ?
Co1 N5 C11 C12 -6.9(18) . . . . ?
Co1 N5 C11 C15 174.1(13) . . . . ?
Co1 N1 C1 C5 170.8(13) . . . . ?
Co1 N1 C1 C2 -6.7(17) . . . . ?
Co1 N6 N9 Co2 -22.6(16) . . . . ?
Co1 N6 N9 C14 -166.0(11) . . . . ?
Co1 N6 C12 C13 170.5(10) . . . . ?
Co1 N6 C12 C11 -2.8(17) . . . . ?
Co1 N2 N7 Co2 -17.9(17) . . . . ?
Co1 N2 N7 C4 -161.9(12) . . . . ?
Co1 N2 C2 C3 167.0(10) . . . . ?
Co1 N2 C2 C1 -5.9(16) . . . . ?
Co1 N4 N8 Co2 -22.0(17) . . . . ?
Co1 N4 N8 C9 -165.8(11) . . . . ?
Co1 N3 C6 C7 -5.9(17) . . . . ?
Co1 N3 C6 C10 174.3(13) . . . . ?
Co2 N9 C14 C13 -139.9(12) . . . . ?
Co2 N7 C4 C3 -139.4(11) . . . . ?
Co2 N8 C9 C8 -138.7(11) . . . . ?
N5 Co1 N6 N9 163.2(13) . . . . ?
N5 Co1 N6 C12 -0.8(10) . . . . ?
N5 Co1 N2 N7 110(2) . . . . ?
N5 Co1 N2 C2 -47(2) . . . . ?
O1 N1 C1 C5 2(2) . . . . ?
O1 N1 C1 C2 -175.3(12) . . . . ?
N13 C32 N14 Zr1 -32(2) . . . . ?
N13 C32 N14 C39 173.8(14) . . . . ?
N13 C32 C33 C38 -174.1(12) . . . . ?
N13 C32 C33 C34 5(2) . . . . ?
N13 C31 C30 C25 177.8(12) . . . . ?
N13 C31 C30 C29 2(2) . . . . ?
O3 N5 C11 C12 179.6(12) . . . . ?
O3 N5 C11 C15 1(2) . . . . ?
N17 C16 C17 C22 -179.1(12) . . . . ?
N17 C16 C17 C18 5(2) . . . . ?
N17 C16 N10 Zr1 -34.0(19) . . . . ?
N17 C16 N10 C23 178.5(15) . . . . ?
N16 C40 C41 C46 1.1(13) . . . . ?
N16 C40 C41 C42 -172.8(9) . . . . ?
N16 C40 N15 C39 -3(2) . . . . ?
N1 Co1 N6 N9 -111.6(13) . . . . ?
N1 Co1 N6 C12 84.4(10) . . . . ?
N1 Co1 N2 N7 158.9(14) . . . . ?
N1 Co1 N2 C2 1.8(10) . . . . ?
C32 N13 C31 N12 5(2) . . . . ?
C32 N13 C31 C30 -173.6(13) . . . . ?
C32 N14 C39 C38 1.9(15) . . . . ?
C32 N14 C39 N15 -174.4(14) . . . . ?
C32 C33 C38 C37 179.5(10) . . . . ?
C32 C33 C38 C39 -1.1(11) . . . . ?
C32 C33 C34 C35 -179.3(13) . . . . ?
N12 C31 C30 C25 -1.4(13) . . . . ?
N12 C31 C30 C29 -177.6(9) . . . . ?
C40 N16 C47 N17 -177.9(15) . . . . ?
C40 N16 C47 C46 1.8(15) . . . . ?
C40 C41 C42 C43 173.2(13) . . . . ?
C40 N15 C39 N14 3(2) . . . . ?
C40 N15 C39 C38 -172.8(14) . . . . ?
C31 N13 C32 N14 -2(2) . . . . ?
C31 N13 C32 C33 173.9(13) . . . . ?
C31 N12 C24 C25 0.0(16) . . . . ?
C31 N12 C24 N11 174.6(14) . . . . ?
N6 Co1 N2 N7 55.5(14) . . . . ?
N6 Co1 N2 C2 -101.5(10) . . . . ?
N6 N9 C14 C13 -0.5(18) . . . . ?
N6 C12 C13 C14 -3.2(16) . . . . ?
N6 C12 C11 N5 6(2) . . . . ?
N6 C12 C11 C15 -174.7(15) . . . . ?
N14 C32 C33 C38 2.3(12) . . . . ?
N14 C32 C33 C34 -178.3(9) . . . . ?
C33 C32 N14 Zr1 151.6(9) . . . . ?
C33 C32 N14 C39 -2.5(15) . . . . ?
C33 C38 C37 C36 0.0 . . . . ?
C33 C38 C39 N14 -0.5(13) . . . . ?
C33 C38 C39 N15 175.8(12) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C37 C38 C39 N14 178.8(9) . . . . ?
C37 C38 C39 N15 -5(2) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C36 C35 C34 C33 0.0 . . . . ?
C34 C33 C38 C37 0.0 . . . . ?
C34 C33 C38 C39 179.4(10) . . . . ?
N9 N6 C12 C13 3.2(16) . . . . ?
N9 N6 C12 C11 -170.1(13) . . . . ?
C16 N17 C47 N16 4(2) . . . . ?
C16 N17 C47 C46 -175.9(12) . . . . ?
C16 C17 C18 C19 175.4(13) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C41 C40 N15 C39 178.1(13) . . . . ?
C41 C46 C45 C44 0.0 . . . . ?
C41 C46 C47 N17 178.6(11) . . . . ?
C41 C46 C47 N16 -1.1(12) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C45 C46 C41 C40 -174.8(10) . . . . ?
C45 C46 C41 C42 0.0 . . . . ?
C45 C46 C47 N17 -7.5(19) . . . . ?
C45 C46 C47 N16 172.8(9) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C31 -176.8(10) . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C25 C24 N12 177.0(9) . . . . ?
C26 C25 C24 N11 2(2) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 175.8(14) . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C30 C25 C24 N12 -0.8(14) . . . . ?
C30 C25 C24 N11 -175.6(12) . . . . ?
N2 Co1 N6 N9 -29.9(13) . . . . ?
N2 Co1 N6 C12 166.1(10) . . . . ?
N2 N7 C4 C3 2.3(17) . . . . ?
N2 C2 C1 N1 8.1(19) . . . . ?
N2 C2 C1 C5 -169.5(15) . . . . ?
N7 N2 C2 C3 4.4(17) . . . . ?
N7 N2 C2 C1 -168.5(12) . . . . ?
C7 N4 N8 Co2 140.4(11) . . . . ?
C7 N4 N8 C9 -3.4(16) . . . . ?
C7 C8 C9 N8 -0.2(17) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C20 C21 C22 C23 -176.8(13) . . . . ?
C21 C22 C17 C16 -176.5(10) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C21 C22 C23 N11 -9(2) . . . . ?
C21 C22 C23 N10 176.3(9) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C22 C23 N10 Zr1 -147.8(9) . . . . ?
C22 C23 N10 C16 0.1(16) . . . . ?
C17 C16 N10 Zr1 148.1(9) . . . . ?
C17 C16 N10 C23 0.6(16) . . . . ?
C17 C22 C23 N11 174.4(13) . . . . ?
C17 C22 C23 N10 -0.8(14) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
O2 N3 C6 C7 -176.5(12) . . . . ?
O2 N3 C6 C10 4(2) . . . . ?
N4 Co1 N6 N9 58.6(13) . . . . ?
N4 Co1 N6 C12 -105.4(10) . . . . ?
N4 Co1 N2 N7 -33.5(14) . . . . ?
N4 Co1 N2 C2 169.4(11) . . . . ?
N4 C7 C6 N3 6(2) . . . . ?
N4 C7 C6 C10 -173.7(15) . . . . ?
N4 C7 C8 C9 -1.9(17) . . . . ?
N4 N8 C9 C8 2.2(17) . . . . ?
N11 C23 N10 Zr1 37(2) . . . . ?
N11 C23 N10 C16 -174.9(15) . . . . ?
N15 C40 C41 C46 179.9(12) . . . . ?
N15 C40 C41 C42 6(2) . . . . ?
C23 C22 C17 C16 1.1(11) . . . . ?
C23 C22 C17 C18 177.5(10) . . . . ?
C23 N11 C24 N12 -3(2) . . . . ?
C23 N11 C24 C25 171.4(13) . . . . ?
C47 N17 C16 C17 174.9(13) . . . . ?
C47 N17 C16 N10 -3(2) . . . . ?
C47 N16 C40 C41 -1.7(15) . . . . ?
C47 N16 C40 N15 179.4(15) . . . . ?
C47 C46 C41 C40 0.1(10) . . . . ?
C47 C46 C41 C42 174.8(10) . . . . ?
C47 C46 C45 C44 -173.2(13) . . . . ?
C24 N12 C31 N13 -178.3(14) . . . . ?
C24 N12 C31 C30 0.9(16) . . . . ?
C24 C25 C26 C27 -177.6(13) . . . . ?
C24 C25 C30 C31 1.3(11) . . . . ?
C24 C25 C30 C29 178.1(10) . . . . ?
C24 N11 C23 C22 -176.5(13) . . . . ?
C24 N11 C23 N10 -2(2) . . . . ?
C12 N6 N9 Co2 141.6(10) . . . . ?
C12 N6 N9 C14 -1.7(16) . . . . ?
C12 C13 C14 N9 2.3(18) . . . . ?
C39 C38 C37 C36 -179.2(14) . . . . ?
C13 C12 C11 N5 -164.8(17) . . . . ?
C13 C12 C11 C15 14(3) . . . . ?
N3 Co1 N6 N9 114(2) . . . . ?
N3 Co1 N6 C12 -50(2) . . . . ?
N3 Co1 N2 N7 -114.5(13) . . . . ?
N3 Co1 N2 C2 88.5(11) . . . . ?
C6 C7 N4 Co1 -4.1(17) . . . . ?
C6 C7 N4 N8 -169.9(13) . . . . ?
C6 C7 C8 C9 169.7(18) . . . . ?
N10 C16 C17 C22 -1.1(13) . . . . ?
N10 C16 C17 C18 -176.9(9) . . . . ?
C3 C2 C1 N1 -161.9(18) . . . . ?
C3 C2 C1 C5 21(3) . . . . ?
C8 C7 N4 Co1 169.3(10) . . . . ?
C8 C7 N4 N8 3.5(18) . . . . ?
C8 C7 C6 N3 -164.7(17) . . . . ?
C8 C7 C6 C10 15(3) . . . . ?
C2 N2 N7 Co2 139.9(10) . . . . ?
C2 N2 N7 C4 -4.1(16) . . . . ?
C2 C3 C4 N7 0.4(18) . . . . ?
C4 C3 C2 N2 -2.8(17) . . . . ?
C4 C3 C2 C1 167.7(17) . . . . ?
C11 N5 O3 Zr1 120.9(12) . . . . ?
C11 C12 C13 C14 168.4(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 56 electrons were 
found in a volume of 230Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CHCl3] per formula unit 
which account for 58 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 230.5 56.0 '1 CHCl3'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss223_zr_fe_fe_fe_zr
_database_code_depnum_ccdc_archive 'CCDC 2347217'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RINTA01_ss223_zr_fe_fe_fe_zr 
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The best crystal available was a small and thin plate with low 
reflective power.
;
_vrf_PLAT020_ss223_zr_fe_fe_fe_zr 
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.227 Report
RESPONSE: The best crystal available was a small and thin plate with low 
reflective power.
;
_vrf_PLAT026_ss223_zr_fe_fe_fe_zr 
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: The best crystal available was a small and thin plate with low 
reflective power.
;
# end Validation Reply Form

_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C94 H62 Fe3 N34 O6 Zr2, 6(C H2 Cl2), 2[CH2Cl2]'
_chemical_formula_sum            'C102 H78 Cl16 Fe3 N34 O6 Zr2'
_chemical_formula_weight         2793.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.632(2)
_cell_length_b                   13.972(3)
_cell_length_c                   15.789(3)
_cell_angle_alpha                97.067(5)
_cell_angle_beta                 101.196(5)
_cell_angle_gamma                92.140(5)
_cell_volume                     2707.4(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    720
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      17.34
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.2047
_exptl_absorpt_correction_T_min  0.1260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1004 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.6155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2269
_diffrn_reflns_av_unetI/netI     0.3712
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22663
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3327
_reflns_number_total             9369
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SC-XRD SUITE  (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.061
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         9369
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.2579
_refine_ls_R_factor_gt           0.0952
_refine_ls_restrained_S_all      0.967
_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)+(0.1047P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2012
_refine_ls_wR_factor_ref         0.2794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C39) \\sim Ueq,
Uanis(C6) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35),
  C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C45(H45)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62590(11) 0.58370(9) 0.23839(9) 0.0277(5) Uani 1 1 d . . . . .
Fe1 Fe 0.81569(16) 0.79436(14) 0.37125(13) 0.0278(5) Uani 1 1 d . . . . .
Fe2 Fe 1.0000 1.0000 0.5000 0.0300(8) Uani 1 2 d S . P . .
O1 O 0.6938(7) 0.6085(6) 0.3697(6) 0.030(2) Uani 1 1 d . . . . .
O2 O 0.6080(7) 0.7349(6) 0.2509(6) 0.032(2) Uani 1 1 d . . . . .
O3 O 0.7854(7) 0.6328(6) 0.2264(6) 0.029(2) Uani 1 1 d . . . . .
N1 N 0.7807(9) 0.6684(8) 0.4079(7) 0.027(3) Uani 1 1 d . . . . .
N2 N 0.9457(9) 0.7819(7) 0.4538(7) 0.026(3) Uani 1 1 d . . . . .
N3 N 0.6613(8) 0.7994(7) 0.3184(7) 0.024(3) Uani 1 1 d . . . . .
N4 N 0.7745(8) 0.8951(7) 0.4498(7) 0.026(3) Uani 1 1 d . . . . .
N5 N 0.8257(9) 0.7291(8) 0.2563(8) 0.030(3) Uani 1 1 d . . . . .
N6 N 0.8859(9) 0.8942(7) 0.3228(7) 0.031(3) Uani 1 1 d . . . . .
N7 N 1.0269(8) 0.8482(8) 0.4944(7) 0.027(3) Uani 1 1 d . . . . .
N8 N 0.8343(9) 0.9658(7) 0.5116(7) 0.034(3) Uani 1 1 d . . . . .
N9 N 0.9367(8) 0.9805(7) 0.3589(7) 0.027(3) Uani 1 1 d . . . . .
N10 N 0.5638(9) 0.4598(7) 0.2983(7) 0.030(3) Uani 1 1 d . . . . .
N11 N 0.4009(9) 0.5192(8) 0.3388(8) 0.034(3) Uani 1 1 d . . . . .
N12 N 0.4446(9) 0.5967(7) 0.2181(8) 0.032(3) Uani 1 1 d . . . . .
N13 N 0.4214(9) 0.6908(8) 0.0988(8) 0.035(3) Uani 1 1 d . . . . .
N14 N 0.5738(9) 0.5927(7) 0.0959(7) 0.028(3) Uani 1 1 d . . . . .
N15 N 0.7110(9) 0.5031(8) 0.0355(7) 0.033(3) Uani 1 1 d . . . . .
N16 N 0.6937(8) 0.4545(7) 0.1735(7) 0.025(3) Uani 1 1 d . . . . .
N17 N 0.7094(9) 0.3514(7) 0.2884(8) 0.031(3) Uani 1 1 d . . . . .
C1 C 0.8557(11) 0.6353(10) 0.4616(9) 0.030(4) Uani 1 1 d . . . . .
C2 C 0.9491(12) 0.7018(9) 0.4951(9) 0.031(4) Uani 1 1 d . . . . .
C3 C 1.0383(11) 0.7131(9) 0.5625(9) 0.035(4) Uani 1 1 d . . . . .
H3 H 1.0626 0.6689 0.6022 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0846(11) 0.8051(9) 0.5587(9) 0.031(4) Uani 1 1 d . U . . .
H4 H 1.1487 0.8334 0.5968 0.037 Uiso 1 1 calc R U . . .
C5 C 0.8479(11) 0.5366(9) 0.4871(9) 0.033(4) Uani 1 1 d . . . . .
H5A H 0.7734 0.5205 0.4923 0.049 Uiso 1 1 calc R U . . .
H5B H 0.8967 0.5346 0.5432 0.049 Uiso 1 1 calc R U . . .
H5C H 0.8684 0.4897 0.4426 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6054(10) 0.8631(8) 0.3525(8) 0.020(3) Uani 1 1 d . U . . .
C7 C 0.6730(10) 0.9226(9) 0.4267(9) 0.029(4) Uani 1 1 d . . . . .
C8 C 0.6600(11) 1.0089(9) 0.4797(9) 0.031(4) Uani 1 1 d . . . . .
H8 H 0.5962 1.0421 0.4819 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7630(11) 1.0326(9) 0.5271(9) 0.030(3) Uani 1 1 d . U . . .
H9 H 0.7822 1.0902 0.5669 0.036 Uiso 1 1 calc R U . . .
C10 C 0.4892(10) 0.8756(9) 0.3174(9) 0.033(4) Uani 1 1 d . . . . .
H10A H 0.4789 0.8809 0.2551 0.050 Uiso 1 1 calc R U . . .
H10B H 0.4671 0.9345 0.3480 0.050 Uiso 1 1 calc R U . . .
H10C H 0.4453 0.8198 0.3261 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8563(11) 0.7777(10) 0.2009(10) 0.030(4) Uani 1 1 d . . . . .
C12 C 0.8935(10) 0.8749(10) 0.2392(9) 0.026(3) Uani 1 1 d . . . . .
C13 C 0.9524(11) 0.9515(9) 0.2196(9) 0.030(4) Uani 1 1 d . . . . .
H13 H 0.9728 0.9584 0.1657 0.037 Uiso 1 1 calc R U . . .
C14 C 0.9751(11) 1.0157(11) 0.2951(10) 0.036(4) Uani 1 1 d . . . . .
H14 H 1.0131 1.0769 0.3011 0.044 Uiso 1 1 calc R U . . .
C15 C 0.8528(11) 0.7421(10) 0.1094(8) 0.033(4) Uani 1 1 d . . . . .
H15A H 0.8842 0.6790 0.1051 0.050 Uiso 1 1 calc R U . . .
H15B H 0.8944 0.7878 0.0842 0.050 Uiso 1 1 calc R U . . .
H15C H 0.7776 0.7355 0.0776 0.050 Uiso 1 1 calc R U . . .
C16 C 0.6279(11) 0.3853(9) 0.3235(10) 0.034(4) Uani 1 1 d . . . . .
C17 C 0.5898(11) 0.3456(9) 0.3929(8) 0.027(3) Uani 1 1 d . . . . .
C18 C 0.6341(12) 0.2746(9) 0.4449(9) 0.033(4) Uani 1 1 d . . . . .
H18 H 0.6981 0.2440 0.4372 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5758(12) 0.2534(10) 0.5084(10) 0.040(4) Uani 1 1 d . . . . .
H19 H 0.6013 0.2066 0.5451 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4822(13) 0.2984(10) 0.5191(10) 0.044(4) Uani 1 1 d . . . . .
H20 H 0.4442 0.2811 0.5619 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4434(11) 0.3696(9) 0.4671(10) 0.034(4) Uani 1 1 d . . . . .
H21 H 0.3795 0.4007 0.4743 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4997(11) 0.3929(9) 0.4058(9) 0.027(3) Uani 1 1 d . U . . .
C23 C 0.4848(12) 0.4641(10) 0.3447(10) 0.036(4) Uani 1 1 d . . . . .
C24 C 0.3848(12) 0.5806(10) 0.2791(11) 0.039(4) Uani 1 1 d . . . . .
C25 C 0.2933(10) 0.6439(9) 0.2741(10) 0.032(4) Uani 1 1 d . . . . .
C26 C 0.2171(12) 0.6607(10) 0.3226(11) 0.045(4) Uani 1 1 d . . . . .
H26 H 0.2132 0.6238 0.3687 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1449(12) 0.7313(11) 0.3056(11) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.0915 0.7446 0.3396 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1543(11) 0.7831(11) 0.2348(11) 0.045(5) Uani 1 1 d . . . . .
H28 H 0.1057 0.8321 0.2225 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2303(12) 0.7661(11) 0.1829(10) 0.046(4) Uani 1 1 d . . . . .
H29 H 0.2328 0.8015 0.1356 0.055 Uiso 1 1 calc R U . . .
C30 C 0.3034(11) 0.6947(9) 0.2026(9) 0.030(4) Uani 1 1 d . . . . .
C31 C 0.3942(12) 0.6641(10) 0.1700(10) 0.035(4) Uani 1 1 d . . . . .
C32 C 0.5012(11) 0.6564(9) 0.0629(9) 0.026(3) Uani 1 1 d . U . . .
C33 C 0.5220(11) 0.6814(9) -0.0176(9) 0.029(3) Uani 1 1 d . U . . .
C34 C 0.4750(12) 0.7450(10) -0.0758(10) 0.037(4) Uani 1 1 d . U . . .
H34 H 0.4171 0.7826 -0.0640 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5145(12) 0.7504(10) -0.1473(10) 0.039(4) Uani 1 1 d . . . . .
H35 H 0.4827 0.7911 -0.1878 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6036(12) 0.6968(11) -0.1647(10) 0.045(4) Uani 1 1 d . . . . .
H36 H 0.6331 0.7053 -0.2143 0.053 Uiso 1 1 calc R U . . .
C37 C 0.6462(13) 0.6337(9) -0.1107(9) 0.038(4) Uani 1 1 d . . . . .
H37 H 0.7019 0.5947 -0.1249 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6102(11) 0.6263(9) -0.0381(9) 0.028(3) Uani 1 1 d . U . . .
C39 C 0.6352(11) 0.5698(9) 0.0356(9) 0.029(3) Uani 1 1 d . U . . .
C40 C 0.7324(10) 0.4484(9) 0.0998(9) 0.025(3) Uani 1 1 d . U . . .
C41 C 0.8039(11) 0.3698(10) 0.0918(9) 0.032(4) Uani 1 1 d . . . . .
C42 C 0.8616(11) 0.3343(10) 0.0311(9) 0.033(4) Uani 1 1 d . . . . .
H42 H 0.8622 0.3639 -0.0198 0.040 Uiso 1 1 calc R U . . .
C43 C 0.9186(12) 0.2541(11) 0.0467(10) 0.044(4) Uani 1 1 d . . . . .
H43 H 0.9593 0.2285 0.0055 0.053 Uiso 1 1 calc R U . . .
C44 C 0.9189(11) 0.2093(10) 0.1208(9) 0.033(4) Uani 1 1 d . . . . .
H44 H 0.9583 0.1533 0.1279 0.039 Uiso 1 1 calc R U . . .
C45 C 0.8627(11) 0.2446(9) 0.1849(10) 0.033(4) Uani 1 1 d . U . . .
H45 H 0.8645 0.2155 0.2365 0.039 Uiso 1 1 calc R U . . .
C46 C 0.8037(11) 0.3252(9) 0.1686(9) 0.030(4) Uani 1 1 d . . . . .
C47 C 0.7322(11) 0.3790(10) 0.2170(10) 0.031(4) Uani 1 1 d . . . . .
Cl1S Cl 0.6175(5) 0.8773(4) 0.6836(4) 0.0960(19) Uani 1 1 d . . . . .
Cl2S Cl 0.8120(5) 0.7712(4) 0.7030(5) 0.111(2) Uani 1 1 d . . . . .
C1S C 0.7283(14) 0.8412(13) 0.6437(11) 0.064(5) Uani 1 1 d . . . . .
H1SA H 0.7027 0.8054 0.5847 0.077 Uiso 1 1 calc R U . . .
H1SB H 0.7710 0.8998 0.6373 0.077 Uiso 1 1 calc R U . . .
Cl3S Cl 0.6665(4) 1.0663(3) 0.2586(3) 0.0674(14) Uani 1 1 d . . . . .
Cl4S Cl 0.6257(4) 0.9024(3) 0.1222(3) 0.0658(14) Uani 1 1 d . . . . .
Cl5S Cl 0.8647(5) 0.9714(4) -0.0368(4) 0.0977(19) Uani 1 1 d . . . . .
Cl6S Cl 0.6403(5) 1.0175(4) -0.0839(4) 0.102(2) Uani 1 1 d . . . . .
C2S C 0.6693(16) 1.0259(11) 0.1483(12) 0.069(6) Uani 1 1 d . . . . .
H2SA H 0.6215 1.0644 0.1101 0.083 Uiso 1 1 calc R U . . .
H2SB H 0.7438 1.0354 0.1384 0.083 Uiso 1 1 calc R U . . .
C3S C 0.7305(13) 0.9258(14) -0.0779(14) 0.077(6) Uani 1 1 d . . . . .
H3SA H 0.7254 0.8897 -0.1367 0.092 Uiso 1 1 calc R U . . .
H3SB H 0.7100 0.8801 -0.0398 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.065(9) . ?
Zr1 O2 2.122(8) . ?
Zr1 O3 2.155(9) . ?
Zr1 N10 2.257(11) . ?
Zr1 N12 2.268(11) . ?
Zr1 N14 2.239(11) . ?
Zr1 N16 2.246(10) . ?
Fe1 N1 1.980(12) . ?
Fe1 N2 1.916(11) . ?
Fe1 N3 1.974(11) . ?
Fe1 N4 1.914(10) . ?
Fe1 N5 1.957(11) . ?
Fe1 N6 1.937(11) . ?
Fe2 N7 2.155(11) . ?
Fe2 N7 2.155(11) 2_776 ?
Fe2 N8 2.176(11) . ?
Fe2 N8 2.176(11) 2_776 ?
Fe2 N9 2.196(11) . ?
Fe2 N9 2.196(11) 2_776 ?
O1 N1 1.349(12) . ?
O2 N3 1.357(12) . ?
O3 N5 1.412(12) . ?
N1 C1 1.283(16) . ?
N2 N7 1.359(13) . ?
N2 C2 1.360(16) . ?
N3 C6 1.288(15) . ?
N4 N8 1.385(13) . ?
N4 C7 1.348(15) . ?
N5 C11 1.278(16) . ?
N6 N9 1.349(13) . ?
N6 C12 1.337(15) . ?
N7 C4 1.350(16) . ?
N8 C9 1.356(16) . ?
N9 C14 1.337(16) . ?
N10 C16 1.392(16) . ?
N10 C23 1.346(17) . ?
N11 C23 1.328(17) . ?
N11 C24 1.344(18) . ?
N12 C24 1.368(18) . ?
N12 C31 1.379(17) . ?
N13 C31 1.328(18) . ?
N13 C32 1.326(16) . ?
N14 C32 1.376(16) . ?
N14 C39 1.358(16) . ?
N15 C39 1.360(17) . ?
N15 C40 1.337(16) . ?
N16 C40 1.341(16) . ?
N16 C47 1.382(17) . ?
N17 C16 1.336(17) . ?
N17 C47 1.315(17) . ?
C1 C2 1.446(18) . ?
C1 C5 1.488(18) . ?
C2 C3 1.380(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(18) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.453(18) . ?
C6 C10 1.489(17) . ?
C7 C8 1.414(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(17) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.438(18) . ?
C11 C15 1.460(18) . ?
C12 C13 1.381(18) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(18) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.441(18) . ?
C17 C18 1.426(18) . ?
C17 C22 1.373(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.407(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(18) . ?
C22 C23 1.463(19) . ?
C24 C25 1.477(19) . ?
C25 C26 1.352(19) . ?
C25 C30 1.428(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.43(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.39(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.407(19) . ?
C30 C31 1.405(19) . ?
C32 C33 1.428(18) . ?
C33 C34 1.420(18) . ?
C33 C38 1.442(18) . ?
C34 H34 0.9500 . ?
C34 C35 1.328(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.43(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.355(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.327(18) . ?
C38 C39 1.475(19) . ?
C40 C41 1.457(18) . ?
C41 C42 1.369(18) . ?
C41 C46 1.430(19) . ?
C42 H42 0.9500 . ?
C42 C43 1.377(19) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(18) . ?
C45 H45 0.9500 . ?
C45 C46 1.397(18) . ?
C46 C47 1.463(18) . ?
Cl1S C1S 1.710(17) . ?
Cl2S C1S 1.694(18) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.771(17) . ?
Cl4S C2S 1.767(16) . ?
Cl5S C3S 1.758(17) . ?
Cl6S C3S 1.746(18) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?

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 O2 84.8(3) . . ?
O1 Zr1 O3 82.5(3) . . ?
O1 Zr1 N10 73.6(4) . . ?
O1 Zr1 N12 110.0(4) . . ?
O1 Zr1 N14 165.6(3) . . ?
O1 Zr1 N16 110.7(4) . . ?
O2 Zr1 O3 80.6(3) . . ?
O2 Zr1 N10 134.8(4) . . ?
O2 Zr1 N12 75.9(4) . . ?
O2 Zr1 N14 83.6(4) . . ?
O2 Zr1 N16 148.4(4) . . ?
O3 Zr1 N10 133.0(4) . . ?
O3 Zr1 N12 151.9(4) . . ?
O3 Zr1 N14 87.1(4) . . ?
O3 Zr1 N16 74.8(3) . . ?
N10 Zr1 N12 75.1(4) . . ?
N14 Zr1 N10 120.8(4) . . ?
N14 Zr1 N12 75.4(4) . . ?
N14 Zr1 N16 75.9(4) . . ?
N16 Zr1 N10 76.7(4) . . ?
N16 Zr1 N12 120.3(4) . . ?
N2 Fe1 N1 79.9(5) . . ?
N2 Fe1 N3 161.5(4) . . ?
N2 Fe1 N5 110.1(5) . . ?
N2 Fe1 N6 91.3(5) . . ?
N3 Fe1 N1 88.7(4) . . ?
N4 Fe1 N1 108.5(4) . . ?
N4 Fe1 N2 90.5(4) . . ?
N4 Fe1 N3 79.3(4) . . ?
N4 Fe1 N5 154.6(5) . . ?
N4 Fe1 N6 87.5(5) . . ?
N5 Fe1 N1 90.1(4) . . ?
N5 Fe1 N3 84.2(4) . . ?
N6 Fe1 N1 161.6(4) . . ?
N6 Fe1 N3 103.5(5) . . ?
N6 Fe1 N5 77.7(5) . . ?
N7 Fe2 N7 180.0 2_776 . ?
N7 Fe2 N8 88.5(4) 2_776 2_776 ?
N7 Fe2 N8 91.5(4) 2_776 . ?
N7 Fe2 N8 91.5(4) . 2_776 ?
N7 Fe2 N8 88.5(4) . . ?
N7 Fe2 N9 89.9(4) 2_776 . ?
N7 Fe2 N9 90.1(4) 2_776 2_776 ?
N7 Fe2 N9 89.9(4) . 2_776 ?
N7 Fe2 N9 90.1(4) . . ?
N8 Fe2 N8 180.0 . 2_776 ?
N8 Fe2 N9 94.3(4) . 2_776 ?
N8 Fe2 N9 85.7(4) 2_776 2_776 ?
N8 Fe2 N9 94.3(4) 2_776 . ?
N8 Fe2 N9 85.7(4) . . ?
N9 Fe2 N9 180.0(5) . 2_776 ?
N1 O1 Zr1 126.6(7) . . ?
N3 O2 Zr1 124.7(7) . . ?
N5 O3 Zr1 121.1(7) . . ?
O1 N1 Fe1 124.8(8) . . ?
C1 N1 Fe1 116.3(9) . . ?
C1 N1 O1 117.8(11) . . ?
N7 N2 Fe1 131.0(9) . . ?
N7 N2 C2 110.7(11) . . ?
C2 N2 Fe1 116.4(9) . . ?
O2 N3 Fe1 123.5(8) . . ?
C6 N3 Fe1 119.0(9) . . ?
C6 N3 O2 117.3(10) . . ?
N8 N4 Fe1 132.3(8) . . ?
C7 N4 Fe1 115.4(9) . . ?
C7 N4 N8 109.2(10) . . ?
O3 N5 Fe1 122.6(8) . . ?
C11 N5 Fe1 119.7(9) . . ?
C11 N5 O3 117.1(11) . . ?
N9 N6 Fe1 132.1(9) . . ?
C12 N6 Fe1 116.7(9) . . ?
C12 N6 N9 111.0(11) . . ?
N2 N7 Fe2 119.7(8) . . ?
C4 N7 Fe2 125.9(8) . . ?
C4 N7 N2 105.1(11) . . ?
N4 N8 Fe2 117.2(8) . . ?
C9 N8 Fe2 124.4(9) . . ?
C9 N8 N4 104.8(11) . . ?
N6 N9 Fe2 117.2(9) . . ?
C14 N9 Fe2 130.2(9) . . ?
C14 N9 N6 105.5(11) . . ?
C16 N10 Zr1 122.4(9) . . ?
C23 N10 Zr1 125.2(9) . . ?
C23 N10 C16 107.6(12) . . ?
C23 N11 C24 120.5(13) . . ?
C24 N12 Zr1 123.6(10) . . ?
C24 N12 C31 107.5(12) . . ?
C31 N12 Zr1 121.5(9) . . ?
C32 N13 C31 125.2(13) . . ?
C32 N14 Zr1 123.5(9) . . ?
C39 N14 Zr1 124.6(9) . . ?
C39 N14 C32 106.9(12) . . ?
C40 N15 C39 120.9(12) . . ?
C40 N16 Zr1 127.2(9) . . ?
C40 N16 C47 107.3(11) . . ?
C47 N16 Zr1 122.9(9) . . ?
C47 N17 C16 122.6(13) . . ?
N1 C1 C2 114.3(13) . . ?
N1 C1 C5 123.1(12) . . ?
C2 C1 C5 122.6(13) . . ?
N2 C2 C1 112.5(13) . . ?
N2 C2 C3 108.5(12) . . ?
C3 C2 C1 138.8(14) . . ?
C2 C3 H3 128.0 . . ?
C2 C3 C4 103.9(13) . . ?
C4 C3 H3 128.0 . . ?
N7 C4 C3 111.7(12) . . ?
N7 C4 H4 124.2 . . ?
C3 C4 H4 124.2 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 110.3(12) . . ?
N3 C6 C10 124.0(11) . . ?
C7 C6 C10 125.6(11) . . ?
N4 C7 C6 115.4(12) . . ?
N4 C7 C8 109.6(12) . . ?
C8 C7 C6 134.8(12) . . ?
C7 C8 H8 128.7 . . ?
C9 C8 C7 102.6(12) . . ?
C9 C8 H8 128.7 . . ?
N8 C9 C8 113.4(11) . . ?
N8 C9 H9 123.3 . . ?
C8 C9 H9 123.3 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 111.4(13) . . ?
N5 C11 C15 125.5(13) . . ?
C12 C11 C15 123.0(13) . . ?
N6 C12 C11 113.6(13) . . ?
N6 C12 C13 107.5(11) . . ?
C13 C12 C11 137.8(13) . . ?
C12 C13 H13 127.5 . . ?
C14 C13 C12 105.0(13) . . ?
C14 C13 H13 127.5 . . ?
N9 C14 C13 111.0(13) . . ?
N9 C14 H14 124.5 . . ?
C13 C14 H14 124.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 109.1(12) . . ?
N17 C16 N10 127.1(14) . . ?
N17 C16 C17 123.8(13) . . ?
C18 C17 C16 130.0(13) . . ?
C22 C17 C16 107.0(12) . . ?
C22 C17 C18 122.9(12) . . ?
C17 C18 H18 122.6 . . ?
C19 C18 C17 114.9(13) . . ?
C19 C18 H18 122.6 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(14) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(14) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.7 . . ?
C22 C21 C20 118.6(13) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C23 106.5(12) . . ?
C21 C22 C17 120.9(13) . . ?
C21 C22 C23 132.6(13) . . ?
N10 C23 C22 109.7(13) . . ?
N11 C23 N10 129.2(14) . . ?
N11 C23 C22 121.0(13) . . ?
N11 C24 N12 128.8(13) . . ?
N11 C24 C25 120.6(14) . . ?
N12 C24 C25 110.6(14) . . ?
C26 C25 C24 133.6(16) . . ?
C26 C25 C30 123.3(14) . . ?
C30 C25 C24 103.0(13) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(16) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 121.5 . . ?
C26 C27 C28 116.9(15) . . ?
C28 C27 H27 121.5 . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.9(15) . . ?
C29 C28 H28 118.1 . . ?
C28 C29 H29 121.1 . . ?
C28 C29 C30 117.8(16) . . ?
C30 C29 H29 121.1 . . ?
C29 C30 C25 117.6(14) . . ?
C31 C30 C25 108.8(13) . . ?
C31 C30 C29 133.5(15) . . ?
N12 C31 C30 110.1(14) . . ?
N13 C31 N12 125.3(14) . . ?
N13 C31 C30 124.4(14) . . ?
N13 C32 N14 126.0(13) . . ?
N13 C32 C33 123.2(13) . . ?
N14 C32 C33 110.8(12) . . ?
C32 C33 C38 107.3(12) . . ?
C34 C33 C32 133.7(13) . . ?
C34 C33 C38 119.0(13) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 117.9(15) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 H35 119.1 . . ?
C34 C35 C36 121.7(15) . . ?
C36 C35 H35 119.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.3(15) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(15) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C39 102.9(12) . . ?
C37 C38 C33 120.7(13) . . ?
C37 C38 C39 136.4(14) . . ?
N14 C39 N15 128.4(13) . . ?
N14 C39 C38 111.9(12) . . ?
N15 C39 C38 119.7(13) . . ?
N15 C40 N16 128.0(13) . . ?
N15 C40 C41 119.0(13) . . ?
N16 C40 C41 113.0(12) . . ?
C42 C41 C40 135.4(14) . . ?
C42 C41 C46 121.0(13) . . ?
C46 C41 C40 103.6(12) . . ?
C41 C42 H42 121.3 . . ?
C41 C42 C43 117.5(14) . . ?
C43 C42 H42 121.3 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.3(14) . . ?
C44 C43 H43 118.8 . . ?
C43 C44 H44 119.1 . . ?
C43 C44 C45 121.8(14) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 122.1 . . ?
C46 C45 C44 115.9(14) . . ?
C46 C45 H45 122.1 . . ?
C41 C46 C47 106.7(12) . . ?
C45 C46 C41 121.5(13) . . ?
C45 C46 C47 131.8(14) . . ?
N16 C47 C46 109.4(12) . . ?
N17 C47 N16 129.2(13) . . ?
N17 C47 C46 121.4(14) . . ?
Cl1S C1S H1SA 108.1 . . ?
Cl1S C1S H1SB 108.1 . . ?
Cl2S C1S Cl1S 116.9(11) . . ?
Cl2S C1S H1SA 108.1 . . ?
Cl2S C1S H1SB 108.1 . . ?
H1SA C1S H1SB 107.3 . . ?
Cl3S C2S H2SA 109.6 . . ?
Cl3S C2S H2SB 109.6 . . ?
Cl4S C2S Cl3S 110.2(10) . . ?
Cl4S C2S H2SA 109.6 . . ?
Cl4S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?
Cl5S C3S H3SA 109.2 . . ?
Cl5S C3S H3SB 109.2 . . ?
Cl6S C3S Cl5S 112.1(11) . . ?
Cl6S C3S H3SA 109.2 . . ?
Cl6S C3S H3SB 109.2 . . ?
H3SA C3S H3SB 107.9 . . ?

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 O1 N1 Fe1 36.5(12) . . . . ?
Zr1 O1 N1 C1 -130.9(10) . . . . ?
Zr1 O2 N3 Fe1 41.6(12) . . . . ?
Zr1 O2 N3 C6 -134.0(10) . . . . ?
Zr1 O3 N5 Fe1 47.5(11) . . . . ?
Zr1 O3 N5 C11 -123.1(11) . . . . ?
Zr1 N10 C16 N17 -29.6(18) . . . . ?
Zr1 N10 C16 C17 153.0(9) . . . . ?
Zr1 N10 C23 N11 29(2) . . . . ?
Zr1 N10 C23 C22 -153.0(9) . . . . ?
Zr1 N12 C24 N11 -31.8(19) . . . . ?
Zr1 N12 C24 C25 147.1(9) . . . . ?
Zr1 N12 C31 N13 36.8(17) . . . . ?
Zr1 N12 C31 C30 -148.4(9) . . . . ?
Zr1 N14 C32 N13 -29.4(17) . . . . ?
Zr1 N14 C32 C33 151.1(8) . . . . ?
Zr1 N14 C39 N15 30.8(18) . . . . ?
Zr1 N14 C39 C38 -150.5(9) . . . . ?
Zr1 N16 C40 N15 -22.4(19) . . . . ?
Zr1 N16 C40 C41 159.3(9) . . . . ?
Zr1 N16 C47 N17 22.9(19) . . . . ?
Zr1 N16 C47 C46 -160.1(8) . . . . ?
Fe1 N1 C1 C2 7.5(14) . . . . ?
Fe1 N1 C1 C5 -172.2(10) . . . . ?
Fe1 N2 N7 Fe2 18.5(14) . . . . ?
Fe1 N2 N7 C4 167.0(9) . . . . ?
Fe1 N2 C2 C1 5.7(14) . . . . ?
Fe1 N2 C2 C3 -169.1(9) . . . . ?
Fe1 N3 C6 C7 0.9(14) . . . . ?
Fe1 N3 C6 C10 178.4(10) . . . . ?
Fe1 N4 N8 Fe2 19.2(15) . . . . ?
Fe1 N4 N8 C9 161.7(10) . . . . ?
Fe1 N4 C7 C6 8.1(15) . . . . ?
Fe1 N4 C7 C8 -168.4(9) . . . . ?
Fe1 N5 C11 C12 8.0(16) . . . . ?
Fe1 N5 C11 C15 -170.8(11) . . . . ?
Fe1 N6 N9 Fe2 22.5(15) . . . . ?
Fe1 N6 N9 C14 176.3(10) . . . . ?
Fe1 N6 C12 C11 -5.6(15) . . . . ?
Fe1 N6 C12 C13 -175.7(9) . . . . ?
Fe2 N7 C4 C3 143.2(10) . . . . ?
Fe2 N8 C9 C8 139.7(11) . . . . ?
Fe2 N9 C14 C13 147.1(10) . . . . ?
O1 N1 C1 C2 176.0(10) . . . . ?
O1 N1 C1 C5 -3.7(18) . . . . ?
O2 N3 C6 C7 176.7(10) . . . . ?
O2 N3 C6 C10 -5.8(18) . . . . ?
O3 N5 C11 C12 178.9(10) . . . . ?
O3 N5 C11 C15 0(2) . . . . ?
N1 C1 C2 N2 -8.6(16) . . . . ?
N1 C1 C2 C3 164.0(16) . . . . ?
N2 N7 C4 C3 -2.8(14) . . . . ?
N2 C2 C3 C4 1.2(15) . . . . ?
N3 C6 C7 N4 -5.8(17) . . . . ?
N3 C6 C7 C8 169.6(14) . . . . ?
N4 N8 C9 C8 0.7(16) . . . . ?
N4 C7 C8 C9 5.9(15) . . . . ?
N5 C11 C12 N6 -1.4(17) . . . . ?
N5 C11 C12 C13 164.5(16) . . . . ?
N6 N9 C14 C13 -1.9(15) . . . . ?
N6 C12 C13 C14 -1.5(15) . . . . ?
N7 N2 C2 C1 171.9(10) . . . . ?
N7 N2 C2 C3 -3.0(15) . . . . ?
N8 N4 C7 C6 170.7(11) . . . . ?
N8 N4 C7 C8 -5.9(15) . . . . ?
N9 N6 C12 C11 170.6(11) . . . . ?
N9 N6 C12 C13 0.4(15) . . . . ?
N10 C16 C17 C18 -173.9(13) . . . . ?
N10 C16 C17 C22 3.1(15) . . . . ?
N11 C24 C25 C26 5(2) . . . . ?
N11 C24 C25 C30 -178.7(12) . . . . ?
N12 C24 C25 C26 -174.5(14) . . . . ?
N12 C24 C25 C30 2.3(15) . . . . ?
N13 C32 C33 C34 3(2) . . . . ?
N13 C32 C33 C38 -176.8(11) . . . . ?
N14 C32 C33 C34 -177.4(14) . . . . ?
N14 C32 C33 C38 2.8(14) . . . . ?
N15 C40 C41 C42 1(2) . . . . ?
N15 C40 C41 C46 -177.2(11) . . . . ?
N16 C40 C41 C42 179.7(15) . . . . ?
N16 C40 C41 C46 1.3(15) . . . . ?
N17 C16 C17 C18 9(2) . . . . ?
N17 C16 C17 C22 -174.4(12) . . . . ?
C1 C2 C3 C4 -171.6(16) . . . . ?
C2 N2 N7 Fe2 -145.0(9) . . . . ?
C2 N2 N7 C4 3.5(14) . . . . ?
C2 C3 C4 N7 1.0(15) . . . . ?
C5 C1 C2 N2 171.1(12) . . . . ?
C5 C1 C2 C3 -16(3) . . . . ?
C6 C7 C8 C9 -169.7(15) . . . . ?
C7 N4 N8 Fe2 -139.3(9) . . . . ?
C7 N4 N8 C9 3.2(14) . . . . ?
C7 C8 C9 N8 -4.0(16) . . . . ?
C10 C6 C7 N4 176.8(12) . . . . ?
C10 C6 C7 C8 -8(2) . . . . ?
C11 C12 C13 C14 -168.1(16) . . . . ?
C12 N6 N9 Fe2 -152.8(9) . . . . ?
C12 N6 N9 C14 0.9(14) . . . . ?
C12 C13 C14 N9 2.1(15) . . . . ?
C15 C11 C12 N6 177.3(12) . . . . ?
C15 C11 C12 C13 -17(3) . . . . ?
C16 N10 C23 N11 -175.1(14) . . . . ?
C16 N10 C23 C22 2.7(15) . . . . ?
C16 N17 C47 N16 11(2) . . . . ?
C16 N17 C47 C46 -165.3(12) . . . . ?
C16 C17 C18 C19 179.3(13) . . . . ?
C16 C17 C22 C21 178.7(12) . . . . ?
C16 C17 C22 C23 -1.4(14) . . . . ?
C17 C18 C19 C20 0.0(19) . . . . ?
C17 C22 C23 N10 -0.8(15) . . . . ?
C17 C22 C23 N11 177.2(12) . . . . ?
C18 C17 C22 C21 -4(2) . . . . ?
C18 C17 C22 C23 175.9(12) . . . . ?
C18 C19 C20 C21 -1(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C17 2(2) . . . . ?
C20 C21 C22 C23 -177.4(14) . . . . ?
C21 C22 C23 N10 179.1(14) . . . . ?
C21 C22 C23 N11 -3(2) . . . . ?
C22 C17 C18 C19 2.6(19) . . . . ?
C23 N10 C16 N17 173.9(13) . . . . ?
C23 N10 C16 C17 -3.6(14) . . . . ?
C23 N11 C24 N12 1(2) . . . . ?
C23 N11 C24 C25 -178.2(12) . . . . ?
C24 N11 C23 N10 1(2) . . . . ?
C24 N11 C23 C22 -176.3(12) . . . . ?
C24 N12 C31 N13 -172.4(13) . . . . ?
C24 N12 C31 C30 2.4(14) . . . . ?
C24 C25 C26 C27 174.9(14) . . . . ?
C24 C25 C30 C29 -176.8(11) . . . . ?
C24 C25 C30 C31 -0.8(14) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C25 C30 C31 N12 -1.0(15) . . . . ?
C25 C30 C31 N13 173.9(12) . . . . ?
C26 C25 C30 C29 0(2) . . . . ?
C26 C25 C30 C31 176.4(13) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C28 C29 C30 C25 0.8(19) . . . . ?
C28 C29 C30 C31 -174.0(14) . . . . ?
C29 C30 C31 N12 174.2(14) . . . . ?
C29 C30 C31 N13 -11(2) . . . . ?
C30 C25 C26 C27 -1(2) . . . . ?
C31 N12 C24 N11 178.2(14) . . . . ?
C31 N12 C24 C25 -2.9(15) . . . . ?
C31 N13 C32 N14 -5(2) . . . . ?
C31 N13 C32 C33 174.8(12) . . . . ?
C32 N13 C31 N12 0(2) . . . . ?
C32 N13 C31 C30 -173.9(12) . . . . ?
C32 N14 C39 N15 -173.5(12) . . . . ?
C32 N14 C39 C38 5.2(14) . . . . ?
C32 C33 C34 C35 -179.4(14) . . . . ?
C32 C33 C38 C37 178.9(12) . . . . ?
C32 C33 C38 C39 0.4(14) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C33 C38 C39 N14 -3.5(14) . . . . ?
C33 C38 C39 N15 175.4(11) . . . . ?
C34 C33 C38 C37 -1.0(19) . . . . ?
C34 C33 C38 C39 -179.5(11) . . . . ?
C34 C35 C36 C37 4(2) . . . . ?
C35 C36 C37 C38 -5(2) . . . . ?
C36 C37 C38 C33 3(2) . . . . ?
C36 C37 C38 C39 -179.0(14) . . . . ?
C37 C38 C39 N14 178.4(14) . . . . ?
C37 C38 C39 N15 -3(2) . . . . ?
C38 C33 C34 C35 0.4(19) . . . . ?
C39 N14 C32 N13 174.7(12) . . . . ?
C39 N14 C32 C33 -4.9(14) . . . . ?
C39 N15 C40 N16 -6(2) . . . . ?
C39 N15 C40 C41 172.3(11) . . . . ?
C40 N15 C39 N14 1(2) . . . . ?
C40 N15 C39 C38 -177.5(11) . . . . ?
C40 N16 C47 N17 -174.3(13) . . . . ?
C40 N16 C47 C46 2.7(14) . . . . ?
C40 C41 C42 C43 -177.9(15) . . . . ?
C40 C41 C46 C45 179.2(12) . . . . ?
C40 C41 C46 C47 0.4(14) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C41 C46 C47 N16 -1.9(15) . . . . ?
C41 C46 C47 N17 175.4(12) . . . . ?
C42 C41 C46 C45 0(2) . . . . ?
C42 C41 C46 C47 -178.3(12) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C43 C44 C45 C46 2(2) . . . . ?
C44 C45 C46 C41 -1.6(19) . . . . ?
C44 C45 C46 C47 176.8(13) . . . . ?
C45 C46 C47 N16 179.5(13) . . . . ?
C45 C46 C47 N17 -3(2) . . . . ?
C46 C41 C42 C43 0(2) . . . . ?
C47 N16 C40 N15 175.8(12) . . . . ?
C47 N16 C40 C41 -2.5(14) . . . . ?
C47 N17 C16 N10 -8(2) . . . . ?
C47 N17 C16 C17 169.5(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 230.0 91.5 '2 CH2Cl2'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss226_zr_co
_database_code_depnum_ccdc_archive 'CCDC 2347218'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47 H34 Co N17 O3 Zr, 2(Cl), C6 H6, 1[H2O], 0.7[H2O], 0.5[H2O]'
_chemical_formula_sum            'C53 H44.40 Cl2 Co N17 O5.20 Zr'
_chemical_formula_weight         1223.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2098(17)
_cell_length_b                   15.554(2)
_cell_length_c                   15.734(2)
_cell_angle_alpha                81.418(9)
_cell_angle_beta                 72.559(9)
_cell_angle_gamma                79.554(9)
_cell_volume                     2560.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.73
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0586 after correction.
The Ratio of minimum to maximum transmission is 0.7449.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16785
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.811
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5516
_reflns_number_total             9022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SC-XRD SUITE  (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         2.428
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         9022
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.0991
_refine_ls_restrained_S_all      1.054
_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)+(0.1580P)²+11.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.3002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N7(H7), N8(H8), N9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8A), C9(H9A), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35),
  C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C45(H45), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.54868(8) 0.36411(6) 0.33790(6) 0.0301(3) Uani 1 1 d . . . . .
Co1 Co 0.73227(11) 0.16954(8) 0.21941(8) 0.0299(3) Uani 1 1 d . . . . .
O1 O 0.4863(6) 0.2569(4) 0.3025(4) 0.0340(15) Uani 1 1 d . . . . .
O2 O 0.6934(6) 0.2668(4) 0.3675(4) 0.0340(15) Uani 1 1 d . . . . .
O3 O 0.6774(6) 0.3551(4) 0.2036(4) 0.0307(14) Uani 1 1 d . . . . .
N1 N 0.5576(7) 0.2116(5) 0.2339(5) 0.0285(16) Uani 1 1 d . . . . .
N2 N 0.7227(7) 0.1489(5) 0.1053(5) 0.0334(18) Uani 1 1 d . . . . .
N3 N 0.7103(7) 0.1865(5) 0.3400(5) 0.0290(17) Uani 1 1 d . . . . .
N4 N 0.7051(7) 0.0521(5) 0.2740(5) 0.0333(18) Uani 1 1 d . . . . .
N5 N 0.7685(7) 0.2869(5) 0.1866(5) 0.0319(17) Uani 1 1 d . . . . .
N6 N 0.9134(7) 0.1448(5) 0.1888(5) 0.0328(18) Uani 1 1 d . . . . .
N7 N 0.8004(7) 0.1245(6) 0.0263(5) 0.0365(19) Uani 1 1 d . . . . .
H7 H 0.8937 0.1118 0.0128 0.044 Uiso 1 1 d R U . . .
N8 N 0.6955(7) -0.0260(5) 0.2523(6) 0.0355(19) Uani 1 1 d . . . . .
H8 H 0.6955 -0.0363 0.1927 0.043 Uiso 1 1 d R U . . .
N9 N 1.0044(7) 0.0762(5) 0.1813(5) 0.0350(18) Uani 1 1 d . . . . .
H9 H 0.9804 0.0184 0.1932 0.042 Uiso 1 1 d R U . . .
N10 N 0.3441(7) 0.3681(5) 0.4111(5) 0.0307(17) Uani 1 1 d . . . . .
N11 N 0.3606(7) 0.3001(5) 0.5571(5) 0.0319(18) Uani 1 1 d . . . . .
N12 N 0.5354(7) 0.3810(5) 0.4795(5) 0.0295(17) Uani 1 1 d . . . . .
N13 N 0.7247(7) 0.4450(5) 0.4560(5) 0.0322(18) Uani 1 1 d . . . . .
N14 N 0.6503(7) 0.4792(5) 0.3245(5) 0.0293(17) Uani 1 1 d . . . . .
N15 N 0.6261(7) 0.5533(5) 0.1807(5) 0.0326(18) Uani 1 1 d . . . . .
N16 N 0.4569(7) 0.4652(5) 0.2532(5) 0.0317(17) Uani 1 1 d . . . . .
N17 N 0.2540(7) 0.4174(5) 0.2875(5) 0.0342(18) Uani 1 1 d . . . . .
C1 C 0.5117(9) 0.2010(6) 0.1704(6) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.6057(9) 0.1639(6) 0.0954(6) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.6110(10) 0.1467(6) 0.0101(7) 0.038(2) Uani 1 1 d . . . . .
H3 H 0.5425 0.1509 -0.0149 0.045 Uiso 1 1 calc R U . . .
C4 C 0.7340(11) 0.1229(7) -0.0291(7) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.7683 0.1072 -0.0886 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3772(8) 0.2325(7) 0.1700(7) 0.036(2) Uani 1 1 d . . . . .
H5A H 0.3710 0.2916 0.1382 0.054 Uiso 1 1 calc R U . . .
H5B H 0.3233 0.2342 0.2318 0.054 Uiso 1 1 calc R U . . .
H5C H 0.3494 0.1923 0.1399 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6977(9) 0.1188(7) 0.4005(7) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.6995(8) 0.0391(6) 0.3623(7) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.6854(10) -0.0478(6) 0.3966(7) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.6787 -0.0741 0.4561 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6835(10) -0.0862(6) 0.3234(7) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.6750 -0.1459 0.3236 0.048 Uiso 1 1 calc R U . . .
C10 C 0.6716(10) 0.1239(7) 0.4972(7) 0.043(2) Uani 1 1 d . . . . .
H10A H 0.7091 0.1727 0.5066 0.065 Uiso 1 1 calc R U . . .
H10B H 0.7082 0.0688 0.5247 0.065 Uiso 1 1 calc R U . . .
H10C H 0.5800 0.1338 0.5247 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8870(9) 0.2984(6) 0.1563(6) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.9711(9) 0.2156(7) 0.1544(6) 0.035(2) Uani 1 1 d . . . . .
C13 C 1.1002(9) 0.1912(7) 0.1258(7) 0.040(2) Uani 1 1 d . . . . .
H13 H 1.1626 0.2288 0.0996 0.048 Uiso 1 1 calc R U . . .
C14 C 1.1199(9) 0.1010(7) 0.1431(7) 0.043(2) Uani 1 1 d . . . . .
H14 H 1.1989 0.0637 0.1307 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9327(10) 0.3844(7) 0.1360(7) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.8665 0.4299 0.1218 0.063 Uiso 1 1 calc R U . . .
H15B H 1.0082 0.3822 0.0846 0.063 Uiso 1 1 calc R U . . .
H15C H 0.9535 0.3984 0.1881 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2522(8) 0.3757(6) 0.3665(7) 0.033(2) Uani 1 1 d . . . . .
C17 C 0.1500(9) 0.3311(6) 0.4216(6) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.0359(8) 0.3213(7) 0.4082(7) 0.036(2) Uani 1 1 d . . . . .
H18 H 0.0129 0.3474 0.3558 0.043 Uiso 1 1 calc R U . . .
C19 C -0.0422(9) 0.2715(7) 0.4751(7) 0.040(2) Uani 1 1 d . . . . .
H19 H -0.1203 0.2631 0.4678 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0097(9) 0.2332(7) 0.5529(7) 0.037(2) Uani 1 1 d . . . . .
H20 H -0.0649 0.1984 0.5964 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1001(9) 0.2453(6) 0.5673(7) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.1211 0.2208 0.6210 0.046 Uiso 1 1 calc R U . . .
C22 C 0.1803(8) 0.2946(7) 0.5008(6) 0.034(2) Uani 1 1 d . . . . .
C23 C 0.3027(9) 0.3193(6) 0.4928(6) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.4662(8) 0.3299(6) 0.5506(6) 0.033(2) Uani 1 1 d . . . . .
C25 C 0.5229(9) 0.3165(6) 0.6238(6) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.4938(9) 0.2682(7) 0.7074(6) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.4202 0.2403 0.7286 0.043 Uiso 1 1 calc R U . . .
C27 C 0.5771(10) 0.2626(7) 0.7587(7) 0.040(2) Uani 1 1 d . . . . .
H27 H 0.5615 0.2283 0.8151 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6819(9) 0.3054(6) 0.7300(7) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.7354 0.3007 0.7678 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7119(9) 0.3559(6) 0.6467(6) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.7833 0.3861 0.6272 0.043 Uiso 1 1 calc R U . . .
C30 C 0.6302(8) 0.3587(6) 0.5942(6) 0.031(2) Uani 1 1 d . . . . .
C31 C 0.6358(9) 0.3989(6) 0.5026(7) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.7310(9) 0.4819(6) 0.3731(7) 0.033(2) Uani 1 1 d . . . . .
C33 C 0.8223(8) 0.5393(7) 0.3237(6) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.9271(9) 0.5604(6) 0.3425(6) 0.036(2) Uani 1 1 d . . . . .
H34 H 0.9492 0.5364 0.3958 0.043 Uiso 1 1 calc R U . . .
C35 C 0.9965(9) 0.6173(7) 0.2805(7) 0.041(2) Uani 1 1 d . . . . .
H35 H 1.0694 0.6319 0.2907 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9635(9) 0.6542(7) 0.2030(7) 0.039(2) Uani 1 1 d . . . . .
H36 H 1.0115 0.6960 0.1636 0.047 Uiso 1 1 calc R U . . .
C37 C 0.8640(9) 0.6321(7) 0.1817(7) 0.037(2) Uani 1 1 d . . . . .
H37 H 0.8443 0.6554 0.1274 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7927(9) 0.5735(6) 0.2442(6) 0.031(2) Uani 1 1 d . . . . .
C39 C 0.6838(9) 0.5345(6) 0.2456(6) 0.032(2) Uani 1 1 d . . . . .
C40 C 0.5200(8) 0.5241(6) 0.1863(6) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.4484(9) 0.5514(6) 0.1199(6) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.4711(9) 0.6044(6) 0.0396(6) 0.032(2) Uani 1 1 d . . . . .
H42 H 0.5459 0.6309 0.0171 0.039 Uiso 1 1 calc R U . . .
C43 C 0.3810(10) 0.6177(7) -0.0071(7) 0.041(2) Uani 1 1 d . . . . .
H43 H 0.3935 0.6541 -0.0622 0.049 Uiso 1 1 calc R U . . .
C44 C 0.2721(11) 0.5778(7) 0.0266(7) 0.044(3) Uani 1 1 d . . . . .
H44 H 0.2115 0.5879 -0.0063 0.053 Uiso 1 1 calc R U . . .
C45 C 0.2493(9) 0.5235(6) 0.1072(7) 0.035(2) Uani 1 1 d . . . . .
H45 H 0.1748 0.4966 0.1297 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3413(9) 0.5106(6) 0.1527(7) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.3462(9) 0.4605(6) 0.2363(6) 0.031(2) Uani 1 1 d . . . . .
Cl1 Cl 1.0047(2) -0.12054(17) 0.22585(17) 0.0423(6) Uani 1 1 d . . . . .
Cl2 Cl 0.6555(2) -0.1031(2) 0.09638(19) 0.0487(7) Uani 1 1 d . . . . .
C1S C 0.1284(12) 0.0623(8) 0.3951(8) 0.054(3) Uani 1 1 d . . . . .
H1S H 0.0527 0.0934 0.4297 0.064 Uiso 1 1 calc R U . . .
C2S C 0.2458(14) 0.0921(8) 0.3811(8) 0.060(3) Uani 1 1 d . . . . .
H2S H 0.2499 0.1414 0.4088 0.072 Uiso 1 1 calc R U . . .
C3S C 0.3517(11) 0.0498(8) 0.3281(8) 0.048(3) Uani 1 1 d . . . . .
H3S H 0.4296 0.0711 0.3177 0.058 Uiso 1 1 calc R U . . .
C4S C 0.3504(10) -0.0236(7) 0.2884(7) 0.046(3) Uani 1 1 d . . . . .
H4S H 0.4257 -0.0531 0.2519 0.055 Uiso 1 1 calc R U . . .
C5S C 0.2359(10) -0.0520(8) 0.3038(7) 0.046(3) Uani 1 1 d . . . . .
H5S H 0.2319 -0.1012 0.2760 0.056 Uiso 1 1 calc R U . . .
C6S C 0.1248(12) -0.0100(8) 0.3595(8) 0.052(3) Uani 1 1 d . . . . .
H6S H 0.0475 -0.0326 0.3719 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.125(6) . ?
Zr1 O2 2.120(6) . ?
Zr1 O3 2.180(6) . ?
Zr1 N10 2.231(8) . ?
Zr1 N12 2.240(8) . ?
Zr1 N14 2.242(7) . ?
Zr1 N16 2.218(8) . ?
Co1 N1 1.904(7) . ?
Co1 N2 1.907(8) . ?
Co1 N3 1.891(7) . ?
Co1 N4 1.935(8) . ?
Co1 N5 1.904(8) . ?
Co1 N6 1.921(8) . ?
O1 N1 1.343(9) . ?
O2 N3 1.346(9) . ?
O3 N5 1.330(9) . ?
N1 C1 1.295(11) . ?
N2 N7 1.349(11) . ?
N2 C2 1.341(11) . ?
N3 C6 1.307(12) . ?
N4 N8 1.341(11) . ?
N4 C7 1.358(12) . ?
N5 C11 1.306(12) . ?
N6 N9 1.328(11) . ?
N6 C12 1.339(12) . ?
N7 H7 0.9913 . ?
N7 C4 1.310(12) . ?
N8 H8 0.9737 . ?
N8 C9 1.338(13) . ?
N9 H9 0.9606 . ?
N9 C14 1.354(12) . ?
N10 C16 1.390(12) . ?
N10 C23 1.386(12) . ?
N11 C23 1.330(12) . ?
N11 C24 1.318(12) . ?
N12 C24 1.386(12) . ?
N12 C31 1.366(12) . ?
N13 C31 1.306(12) . ?
N13 C32 1.332(12) . ?
N14 C32 1.357(11) . ?
N14 C39 1.394(11) . ?
N15 C39 1.337(12) . ?
N15 C40 1.323(11) . ?
N16 C40 1.395(12) . ?
N16 C47 1.361(11) . ?
N17 C16 1.311(12) . ?
N17 C47 1.327(12) . ?
C1 C2 1.439(13) . ?
C1 C5 1.501(12) . ?
C2 C3 1.390(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(15) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.451(14) . ?
C6 C10 1.472(14) . ?
C7 C8 1.397(13) . ?
C8 H8A 0.9500 . ?
C8 C9 1.381(14) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.450(14) . ?
C11 C15 1.475(14) . ?
C12 C13 1.380(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(15) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.434(13) . ?
C17 C18 1.395(13) . ?
C17 C22 1.401(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(14) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(13) . ?
C22 C23 1.456(13) . ?
C24 C25 1.448(13) . ?
C25 C26 1.392(13) . ?
C25 C30 1.398(14) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(13) . ?
C27 H27 0.9500 . ?
C27 C28 1.380(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.405(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(12) . ?
C30 C31 1.471(13) . ?
C32 C33 1.447(13) . ?
C33 C34 1.397(13) . ?
C33 C38 1.395(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(14) . ?
C36 H36 0.9500 . ?
C36 C37 1.367(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.401(13) . ?
C38 C39 1.451(13) . ?
C40 C41 1.471(12) . ?
C41 C42 1.383(13) . ?
C41 C46 1.385(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(15) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(13) . ?
C46 C47 1.436(13) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.418(18) . ?
C1S C6S 1.341(16) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.351(17) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.385(16) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.374(15) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.403(16) . ?
C6S H6S 0.9500 . ?

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 81.0(2) . . ?
O1 Zr1 N10 72.9(3) . . ?
O1 Zr1 N12 122.9(3) . . ?
O1 Zr1 N14 160.0(3) . . ?
O1 Zr1 N16 94.8(3) . . ?
O2 Zr1 O1 84.0(2) . . ?
O2 Zr1 O3 80.4(2) . . ?
O2 Zr1 N10 124.0(3) . . ?
O2 Zr1 N12 76.6(3) . . ?
O2 Zr1 N14 96.2(3) . . ?
O2 Zr1 N16 156.4(3) . . ?
O3 Zr1 N10 140.8(3) . . ?
O3 Zr1 N12 144.2(3) . . ?
O3 Zr1 N14 79.3(3) . . ?
O3 Zr1 N16 76.1(2) . . ?
N10 Zr1 N12 75.0(3) . . ?
N10 Zr1 N14 121.8(3) . . ?
N12 Zr1 N14 76.3(3) . . ?
N16 Zr1 N10 77.5(3) . . ?
N16 Zr1 N12 122.3(3) . . ?
N16 Zr1 N14 77.0(3) . . ?
N1 Co1 N2 81.2(3) . . ?
N1 Co1 N4 94.6(3) . . ?
N1 Co1 N6 169.7(3) . . ?
N2 Co1 N4 94.4(3) . . ?
N2 Co1 N6 94.6(3) . . ?
N3 Co1 N1 89.5(3) . . ?
N3 Co1 N2 169.4(3) . . ?
N3 Co1 N4 81.0(3) . . ?
N3 Co1 N5 88.3(3) . . ?
N3 Co1 N6 95.4(3) . . ?
N5 Co1 N1 89.6(3) . . ?
N5 Co1 N2 96.8(3) . . ?
N5 Co1 N4 168.5(3) . . ?
N5 Co1 N6 81.5(3) . . ?
N6 Co1 N4 95.1(3) . . ?
N1 O1 Zr1 121.4(5) . . ?
N3 O2 Zr1 119.4(5) . . ?
N5 O3 Zr1 120.2(5) . . ?
O1 N1 Co1 122.3(5) . . ?
C1 N1 Co1 116.9(6) . . ?
C1 N1 O1 120.5(7) . . ?
N7 N2 Co1 139.2(6) . . ?
C2 N2 Co1 114.8(6) . . ?
C2 N2 N7 106.0(8) . . ?
O2 N3 Co1 122.4(5) . . ?
C6 N3 Co1 118.9(7) . . ?
C6 N3 O2 118.3(8) . . ?
N8 N4 Co1 140.5(6) . . ?
N8 N4 C7 105.5(8) . . ?
C7 N4 Co1 113.9(6) . . ?
O3 N5 Co1 121.0(6) . . ?
C11 N5 Co1 117.7(7) . . ?
C11 N5 O3 120.8(8) . . ?
N9 N6 Co1 139.5(7) . . ?
N9 N6 C12 106.2(8) . . ?
C12 N6 Co1 113.8(6) . . ?
N2 N7 H7 124.2 . . ?
C4 N7 N2 109.7(8) . . ?
C4 N7 H7 126.1 . . ?
N4 N8 H8 123.8 . . ?
C9 N8 N4 110.9(8) . . ?
C9 N8 H8 125.4 . . ?
N6 N9 H9 118.1 . . ?
N6 N9 C14 111.5(8) . . ?
C14 N9 H9 129.4 . . ?
C16 N10 Zr1 122.0(6) . . ?
C23 N10 Zr1 122.2(6) . . ?
C23 N10 C16 107.5(8) . . ?
C24 N11 C23 122.0(8) . . ?
C24 N12 Zr1 120.9(6) . . ?
C31 N12 Zr1 121.6(6) . . ?
C31 N12 C24 108.3(8) . . ?
C31 N13 C32 122.8(8) . . ?
C32 N14 Zr1 122.9(6) . . ?
C32 N14 C39 108.1(7) . . ?
C39 N14 Zr1 123.5(6) . . ?
C40 N15 C39 122.8(8) . . ?
C40 N16 Zr1 124.6(6) . . ?
C47 N16 Zr1 124.4(6) . . ?
C47 N16 C40 107.5(8) . . ?
C16 N17 C47 124.7(8) . . ?
N1 C1 C2 113.3(8) . . ?
N1 C1 C5 123.7(9) . . ?
C2 C1 C5 122.7(8) . . ?
N2 C2 C1 113.3(8) . . ?
N2 C2 C3 109.4(9) . . ?
C3 C2 C1 137.0(9) . . ?
C2 C3 H3 127.7 . . ?
C4 C3 C2 104.6(9) . . ?
C4 C3 H3 127.7 . . ?
N7 C4 C3 110.3(9) . . ?
N7 C4 H4 124.8 . . ?
C3 C4 H4 124.8 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 111.9(9) . . ?
N3 C6 C10 124.3(9) . . ?
C7 C6 C10 123.5(9) . . ?
N4 C7 C6 113.7(8) . . ?
N4 C7 C8 111.0(9) . . ?
C8 C7 C6 134.9(10) . . ?
C7 C8 H8A 128.3 . . ?
C9 C8 C7 103.4(9) . . ?
C9 C8 H8A 128.3 . . ?
N8 C9 C8 109.2(9) . . ?
N8 C9 H9A 125.4 . . ?
C8 C9 H9A 125.4 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 111.7(8) . . ?
N5 C11 C15 125.0(9) . . ?
C12 C11 C15 122.9(8) . . ?
N6 C12 C11 114.8(8) . . ?
N6 C12 C13 110.3(9) . . ?
C13 C12 C11 134.8(9) . . ?
C12 C13 H13 127.2 . . ?
C14 C13 C12 105.6(9) . . ?
C14 C13 H13 127.2 . . ?
N9 C14 C13 106.4(9) . . ?
N9 C14 H14 126.8 . . ?
C13 C14 H14 126.8 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 109.2(8) . . ?
N17 C16 N10 127.1(9) . . ?
N17 C16 C17 123.7(8) . . ?
C18 C17 C16 131.4(9) . . ?
C18 C17 C22 120.7(9) . . ?
C22 C17 C16 107.9(8) . . ?
C17 C18 H18 121.6 . . ?
C19 C18 C17 116.8(9) . . ?
C19 C18 H18 121.6 . . ?
C18 C19 H19 118.9 . . ?
C18 C19 C20 122.2(10) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.0(10) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.8(10) . . ?
C22 C21 H21 121.1 . . ?
C17 C22 C23 105.8(8) . . ?
C21 C22 C17 121.5(9) . . ?
C21 C22 C23 132.7(9) . . ?
N10 C23 C22 109.6(8) . . ?
N11 C23 N10 126.6(8) . . ?
N11 C23 C22 123.7(8) . . ?
N11 C24 N12 128.1(8) . . ?
N11 C24 C25 122.2(9) . . ?
N12 C24 C25 109.6(8) . . ?
C26 C25 C24 132.4(9) . . ?
C26 C25 C30 120.9(9) . . ?
C30 C25 C24 106.5(8) . . ?
C25 C26 H26 121.5 . . ?
C27 C26 C25 117.1(10) . . ?
C27 C26 H26 121.5 . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 121.9(10) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(9) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 122.1 . . ?
C30 C29 C28 115.8(9) . . ?
C30 C29 H29 122.1 . . ?
C25 C30 C31 106.7(8) . . ?
C29 C30 C25 122.2(9) . . ?
C29 C30 C31 131.1(9) . . ?
N12 C31 C30 108.9(8) . . ?
N13 C31 N12 128.9(9) . . ?
N13 C31 C30 122.1(8) . . ?
N13 C32 N14 127.3(8) . . ?
N13 C32 C33 123.3(8) . . ?
N14 C32 C33 109.2(8) . . ?
C34 C33 C32 131.3(9) . . ?
C38 C33 C32 107.8(8) . . ?
C38 C33 C34 120.8(9) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.0(9) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.0(9) . . ?
C36 C35 H35 119.0 . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 122.0(10) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 H37 121.7 . . ?
C36 C37 C38 116.6(9) . . ?
C38 C37 H37 121.7 . . ?
C33 C38 C37 121.5(8) . . ?
C33 C38 C39 105.6(8) . . ?
C37 C38 C39 132.9(9) . . ?
N14 C39 C38 109.3(8) . . ?
N15 C39 N14 127.6(8) . . ?
N15 C39 C38 123.1(8) . . ?
N15 C40 N16 127.7(8) . . ?
N15 C40 C41 123.4(8) . . ?
N16 C40 C41 108.9(7) . . ?
C42 C41 C40 132.8(9) . . ?
C42 C41 C46 121.9(9) . . ?
C46 C41 C40 105.3(8) . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.8(9) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(9) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 118.9 . . ?
C43 C44 C45 122.1(9) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 H45 121.7 . . ?
C46 C45 C44 116.6(9) . . ?
C46 C45 H45 121.7 . . ?
C41 C46 C45 121.1(9) . . ?
C41 C46 C47 108.2(8) . . ?
C45 C46 C47 130.6(9) . . ?
N16 C47 C46 109.8(8) . . ?
N17 C47 N16 126.9(9) . . ?
N17 C47 C46 123.3(8) . . ?
C2S C1S H1S 120.2 . . ?
C6S C1S H1S 120.2 . . ?
C6S C1S C2S 119.7(12) . . ?
C1S C2S H2S 120.3 . . ?
C3S C2S C1S 119.4(12) . . ?
C3S C2S H2S 120.3 . . ?
C2S C3S H3S 118.9 . . ?
C2S C3S C4S 122.1(11) . . ?
C4S C3S H3S 118.9 . . ?
C3S C4S H4S 121.3 . . ?
C5S C4S C3S 117.5(11) . . ?
C5S C4S H4S 121.3 . . ?
C4S C5S H5S 119.2 . . ?
C4S C5S C6S 121.5(11) . . ?
C6S C5S H5S 119.2 . . ?
C1S C6S C5S 119.7(12) . . ?
C1S C6S H6S 120.2 . . ?
C5S C6S H6S 120.2 . . ?

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 O1 N1 Co1 48.0(8) . . . . ?
Zr1 O1 N1 C1 -126.3(7) . . . . ?
Zr1 O2 N3 Co1 53.2(8) . . . . ?
Zr1 O2 N3 C6 -119.5(7) . . . . ?
Zr1 O3 N5 Co1 51.3(8) . . . . ?
Zr1 O3 N5 C11 -120.9(8) . . . . ?
Zr1 N10 C16 N17 -31.9(13) . . . . ?
Zr1 N10 C16 C17 149.1(6) . . . . ?
Zr1 N10 C23 N11 34.2(13) . . . . ?
Zr1 N10 C23 C22 -148.5(6) . . . . ?
Zr1 N12 C24 N11 -34.7(12) . . . . ?
Zr1 N12 C24 C25 148.9(6) . . . . ?
Zr1 N12 C31 N13 33.3(13) . . . . ?
Zr1 N12 C31 C30 -148.1(6) . . . . ?
Zr1 N14 C32 N13 -32.0(14) . . . . ?
Zr1 N14 C32 C33 153.3(6) . . . . ?
Zr1 N14 C39 N15 28.1(13) . . . . ?
Zr1 N14 C39 C38 -153.8(6) . . . . ?
Zr1 N16 C40 N15 -26.1(13) . . . . ?
Zr1 N16 C40 C41 154.5(6) . . . . ?
Zr1 N16 C47 N17 26.0(13) . . . . ?
Zr1 N16 C47 C46 -154.3(6) . . . . ?
Co1 N1 C1 C2 -4.3(10) . . . . ?
Co1 N1 C1 C5 -178.2(7) . . . . ?
Co1 N2 N7 C4 -179.3(8) . . . . ?
Co1 N2 C2 C1 5.7(10) . . . . ?
Co1 N2 C2 C3 180.0(6) . . . . ?
Co1 N3 C6 C7 -1.7(11) . . . . ?
Co1 N3 C6 C10 -175.8(8) . . . . ?
Co1 N4 N8 C9 176.0(8) . . . . ?
Co1 N4 C7 C6 8.0(10) . . . . ?
Co1 N4 C7 C8 -177.4(7) . . . . ?
Co1 N5 C11 C12 -0.5(10) . . . . ?
Co1 N5 C11 C15 -173.9(8) . . . . ?
Co1 N6 N9 C14 170.7(8) . . . . ?
Co1 N6 C12 C11 6.8(10) . . . . ?
Co1 N6 C12 C13 -173.9(7) . . . . ?
O1 N1 C1 C2 170.3(7) . . . . ?
O1 N1 C1 C5 -3.6(14) . . . . ?
O2 N3 C6 C7 171.3(7) . . . . ?
O2 N3 C6 C10 -2.8(14) . . . . ?
O3 N5 C11 C12 171.9(7) . . . . ?
O3 N5 C11 C15 -1.5(14) . . . . ?
N1 Co1 N3 O2 -73.2(6) . . . . ?
N1 Co1 N3 C6 99.5(7) . . . . ?
N1 C1 C2 N2 -1.0(12) . . . . ?
N1 C1 C2 C3 -173.1(11) . . . . ?
N2 Co1 N3 O2 -102.7(18) . . . . ?
N2 Co1 N3 C6 70(2) . . . . ?
N2 N7 C4 C3 0.6(12) . . . . ?
N2 C2 C3 C4 -1.0(11) . . . . ?
N3 C6 C7 N4 -4.2(12) . . . . ?
N3 C6 C7 C8 -177.2(10) . . . . ?
N4 Co1 N3 O2 -167.9(7) . . . . ?
N4 Co1 N3 C6 4.8(7) . . . . ?
N4 N8 C9 C8 -0.2(12) . . . . ?
N4 C7 C8 C9 0.3(11) . . . . ?
N5 Co1 N3 O2 16.5(6) . . . . ?
N5 Co1 N3 C6 -170.9(7) . . . . ?
N5 C11 C12 N6 -4.2(12) . . . . ?
N5 C11 C12 C13 176.7(11) . . . . ?
N6 Co1 N3 O2 97.8(6) . . . . ?
N6 Co1 N3 C6 -89.6(7) . . . . ?
N6 N9 C14 C13 0.2(12) . . . . ?
N6 C12 C13 C14 0.8(12) . . . . ?
N7 N2 C2 C1 -172.9(8) . . . . ?
N7 N2 C2 C3 1.4(10) . . . . ?
N8 N4 C7 C6 -175.1(8) . . . . ?
N8 N4 C7 C8 -0.4(10) . . . . ?
N9 N6 C12 C11 180.0(8) . . . . ?
N9 N6 C12 C13 -0.7(11) . . . . ?
N10 C16 C17 C18 178.7(10) . . . . ?
N10 C16 C17 C22 -0.8(11) . . . . ?
N11 C24 C25 C26 6.2(16) . . . . ?
N11 C24 C25 C30 -178.2(8) . . . . ?
N12 C24 C25 C26 -177.1(10) . . . . ?
N12 C24 C25 C30 -1.6(10) . . . . ?
N13 C32 C33 C34 8.6(17) . . . . ?
N13 C32 C33 C38 -173.4(9) . . . . ?
N14 C32 C33 C34 -176.5(10) . . . . ?
N14 C32 C33 C38 1.5(11) . . . . ?
N15 C40 C41 C42 4.1(17) . . . . ?
N15 C40 C41 C46 -176.5(9) . . . . ?
N16 C40 C41 C42 -176.4(10) . . . . ?
N16 C40 C41 C46 2.9(10) . . . . ?
N17 C16 C17 C18 -0.4(17) . . . . ?
N17 C16 C17 C22 -179.8(9) . . . . ?
C1 C2 C3 C4 171.3(11) . . . . ?
C2 N2 N7 C4 -1.2(11) . . . . ?
C2 C3 C4 N7 0.3(12) . . . . ?
C5 C1 C2 N2 173.0(8) . . . . ?
C5 C1 C2 C3 0.9(17) . . . . ?
C6 C7 C8 C9 173.4(11) . . . . ?
C7 N4 N8 C9 0.4(10) . . . . ?
C7 C8 C9 N8 0.0(11) . . . . ?
C10 C6 C7 N4 169.9(9) . . . . ?
C10 C6 C7 C8 -3.0(18) . . . . ?
C11 C12 C13 C14 179.9(11) . . . . ?
C12 N6 N9 C14 0.3(10) . . . . ?
C12 C13 C14 N9 -0.6(12) . . . . ?
C15 C11 C12 N6 169.3(9) . . . . ?
C15 C11 C12 C13 -9.8(18) . . . . ?
C16 N10 C23 N11 -177.1(9) . . . . ?
C16 N10 C23 C22 0.2(10) . . . . ?
C16 N17 C47 N16 4.1(15) . . . . ?
C16 N17 C47 C46 -175.6(9) . . . . ?
C16 C17 C18 C19 178.4(10) . . . . ?
C16 C17 C22 C21 -178.6(9) . . . . ?
C16 C17 C22 C23 0.9(11) . . . . ?
C17 C18 C19 C20 0.5(15) . . . . ?
C17 C22 C23 N10 -0.7(11) . . . . ?
C17 C22 C23 N11 176.7(9) . . . . ?
C18 C17 C22 C21 1.9(15) . . . . ?
C18 C17 C22 C23 -178.6(9) . . . . ?
C18 C19 C20 C21 1.6(16) . . . . ?
C19 C20 C21 C22 -1.9(15) . . . . ?
C20 C21 C22 C17 0.2(15) . . . . ?
C20 C21 C22 C23 -179.1(10) . . . . ?
C21 C22 C23 N10 178.6(10) . . . . ?
C21 C22 C23 N11 -3.9(17) . . . . ?
C22 C17 C18 C19 -2.2(15) . . . . ?
C23 N10 C16 N17 179.3(9) . . . . ?
C23 N10 C16 C17 0.3(10) . . . . ?
C23 N11 C24 N12 -2.2(15) . . . . ?
C23 N11 C24 C25 173.8(9) . . . . ?
C24 N11 C23 N10 2.8(15) . . . . ?
C24 N11 C23 C22 -174.1(9) . . . . ?
C24 N12 C31 N13 -179.8(9) . . . . ?
C24 N12 C31 C30 -1.1(10) . . . . ?
C24 C25 C26 C27 173.7(10) . . . . ?
C24 C25 C30 C29 -177.0(8) . . . . ?
C24 C25 C30 C31 0.9(10) . . . . ?
C25 C26 C27 C28 2.3(15) . . . . ?
C25 C30 C31 N12 0.1(10) . . . . ?
C25 C30 C31 N13 178.9(9) . . . . ?
C26 C25 C30 C29 -0.9(14) . . . . ?
C26 C25 C30 C31 177.0(9) . . . . ?
C26 C27 C28 C29 -1.2(16) . . . . ?
C27 C28 C29 C30 -1.0(14) . . . . ?
C28 C29 C30 C25 2.0(14) . . . . ?
C28 C29 C30 C31 -175.3(9) . . . . ?
C29 C30 C31 N12 177.7(9) . . . . ?
C29 C30 C31 N13 -3.5(16) . . . . ?
C30 C25 C26 C27 -1.3(14) . . . . ?
C31 N12 C24 N11 178.1(9) . . . . ?
C31 N12 C24 C25 1.7(10) . . . . ?
C31 N13 C32 N14 0.4(16) . . . . ?
C31 N13 C32 C33 174.4(9) . . . . ?
C32 N13 C31 N12 -1.4(16) . . . . ?
C32 N13 C31 C30 -179.9(9) . . . . ?
C32 N14 C39 N15 -177.4(10) . . . . ?
C32 N14 C39 C38 0.7(10) . . . . ?
C32 C33 C34 C35 179.3(10) . . . . ?
C32 C33 C38 C37 179.7(9) . . . . ?
C32 C33 C38 C39 -1.1(11) . . . . ?
C33 C34 C35 C36 1.3(15) . . . . ?
C33 C38 C39 N14 0.3(11) . . . . ?
C33 C38 C39 N15 178.5(9) . . . . ?
C34 C33 C38 C37 -2.1(15) . . . . ?
C34 C33 C38 C39 177.2(9) . . . . ?
C34 C35 C36 C37 -3.7(16) . . . . ?
C35 C36 C37 C38 3.0(15) . . . . ?
C36 C37 C38 C33 -0.2(14) . . . . ?
C36 C37 C38 C39 -179.2(10) . . . . ?
C37 C38 C39 N14 179.4(10) . . . . ?
C37 C38 C39 N15 -2.4(17) . . . . ?
C38 C33 C34 C35 1.5(14) . . . . ?
C39 N14 C32 N13 173.3(9) . . . . ?
C39 N14 C32 C33 -1.4(11) . . . . ?
C39 N15 C40 N16 -5.9(15) . . . . ?
C39 N15 C40 C41 173.5(9) . . . . ?
C40 N15 C39 N14 4.4(15) . . . . ?
C40 N15 C39 C38 -173.4(9) . . . . ?
C40 N16 C47 N17 -174.4(9) . . . . ?
C40 N16 C47 C46 5.3(10) . . . . ?
C40 C41 C42 C43 -179.2(10) . . . . ?
C40 C41 C46 C45 178.6(9) . . . . ?
C40 C41 C46 C47 0.3(10) . . . . ?
C41 C42 C43 C44 -0.4(15) . . . . ?
C41 C46 C47 N16 -3.5(11) . . . . ?
C41 C46 C47 N17 176.2(9) . . . . ?
C42 C41 C46 C45 -1.9(15) . . . . ?
C42 C41 C46 C47 179.8(9) . . . . ?
C42 C43 C44 C45 -0.2(16) . . . . ?
C43 C44 C45 C46 -0.1(16) . . . . ?
C44 C45 C46 C41 1.1(14) . . . . ?
C44 C45 C46 C47 179.1(10) . . . . ?
C45 C46 C47 N16 178.3(10) . . . . ?
C45 C46 C47 N17 -2.0(16) . . . . ?
C46 C41 C42 C43 1.5(14) . . . . ?
C47 N16 C40 N15 174.3(9) . . . . ?
C47 N16 C40 C41 -5.1(10) . . . . ?
C47 N17 C16 N10 -0.4(15) . . . . ?
C47 N17 C16 C17 178.5(9) . . . . ?
C1S C2S C3S C4S -1.7(17) . . . . ?
C2S C1S C6S C5S -4.2(17) . . . . ?
C2S C3S C4S C5S 0.9(16) . . . . ?
C3S C4S C5S C6S -1.7(16) . . . . ?
C4S C5S C6S C1S 3.5(17) . . . . ?
C6S C1S C2S C3S 3.4(17) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 56.7 20.1 '2 H2O'
2 0.259 0.348 -0.022 25.7 6.9 '0.7 H2O'
3 0.500 0.000 0.000 21.4 9.6 '1 H2O'
4 0.741 0.652 0.022 25.7 6.9 '0.7 H2O'

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ss223_zr_fe
_database_code_depnum_ccdc_archive 'CCDC 2347219'
loop_
_audit_author_name
_audit_author_address
'Anastasia Danshina'
;Nesmeyanov Institute of Organoelement Compounds
Russia
;
_audit_update_record             
;
2024-08-21 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47 H34 Fe N17 O3 Zr, 2(C H Cl3), Cl, 2[CHCl3]'
_chemical_formula_sum            'C51 H38 Cl13 Fe N17 O3 Zr'
_chemical_formula_weight         1544.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7743(5)
_cell_length_b                   20.9149(8)
_cell_length_c                   24.0058(9)
_cell_angle_alpha                105.651(2)
_cell_angle_beta                 94.089(2)
_cell_angle_gamma                94.732(2)
_cell_volume                     6125.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7758.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.1126
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55033
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.770
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12568
_reflns_number_total             21513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SC-XRD SUITE  (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1410
_refine_ls_number_reflns         21513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.037
_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)+(0.1334P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N7(H7), N8(H8), N9(H9), N7A(H7A), N8A(H8AA), N9A(H9AA)
2.b Ternary CH refined with riding coordinates:
 C2S(H2S), C4S(H4S), C1S(H1S), C3S(H3S)
2.c Me refined with riding coordinates:
 C10A(H10D,H10E,H10F)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8A), C9(H9A), C13(H13), C14(H14), C18(H18), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35),
  C36(H36), C37(H37), C42(H42), C43(H43), C44(H44), C45(H45), C3A(H3A),
 C4A(H4A), C8A(H8AB), C9A(H9AB), C13A(H13A), C14A(H14A), C18A(H18A), C19A(H19A),
  C20A(H20A), C21A(H21A), C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A),
 C34A(H34A), C35A(H35A), C36A(H36A), C37A(H37A), C42A(H42A), C43A(H43A),
 C44A(H44A), C45A(H45A)
2.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C5A(H5AA,H5AB,
 H5AC), C15A(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.22166(5) 0.27596(3) 0.33637(3) 0.01898(17) Uani 1 1 d . . . . .
Fe1 Fe 0.14172(8) 0.16828(5) 0.18561(4) 0.0254(3) Uani 1 1 d . . . . .
Cl4S Cl 0.4563(2) 0.20992(14) 0.12991(12) 0.0723(8) Uani 1 1 d . . . . .
Cl5S Cl 0.5667(2) 0.16745(19) 0.22063(13) 0.0929(10) Uani 1 1 d . . . . .
Cl6S Cl 0.6087(3) 0.30120(18) 0.21577(15) 0.1199(15) Uani 1 1 d . . . . .
O1 O 0.2962(4) 0.2710(2) 0.2601(2) 0.0298(12) Uani 1 1 d . . . . .
O2 O 0.0775(4) 0.2661(2) 0.2858(2) 0.0274(11) Uani 1 1 d . . . . .
O3 O 0.2042(4) 0.1702(2) 0.3045(2) 0.0258(11) Uani 1 1 d . . . . .
N1 N 0.2343(5) 0.2495(3) 0.2073(3) 0.0307(14) Uani 1 1 d . . . . .
N2 N 0.1013(5) 0.2073(3) 0.1224(3) 0.0389(16) Uani 1 1 d . . . . .
N3 N 0.0470(4) 0.2101(3) 0.2391(3) 0.0277(14) Uani 1 1 d . . . . .
N4 N 0.0176(5) 0.1017(3) 0.1633(3) 0.0334(15) Uani 1 1 d . . . . .
N5 N 0.2149(4) 0.1414(3) 0.2469(3) 0.0270(14) Uani 1 1 d . . . . .
N6 N 0.2347(5) 0.1089(3) 0.1417(3) 0.0365(16) Uani 1 1 d . . . . .
N7 N 0.0294(6) 0.1946(3) 0.0753(3) 0.0442(18) Uani 1 1 d . . . . .
H7 H -0.0014 0.1476 0.0702 0.053 Uiso 1 1 d R U . . .
N8 N -0.0145(5) 0.0464(3) 0.1198(3) 0.049(2) Uani 1 1 d . . . . .
H8 H 0.0189 0.0084 0.1013 0.058 Uiso 1 1 d R U . . .
N9 N 0.2565(5) 0.0852(3) 0.0853(3) 0.0463(19) Uani 1 1 d . . . . .
H9 H 0.2295 0.1088 0.0571 0.056 Uiso 1 1 d R U . . .
N10 N 0.3210(4) 0.3758(3) 0.3541(2) 0.0233(13) Uani 1 1 d . . . . .
N11 N 0.1854(5) 0.4526(3) 0.3645(3) 0.0264(14) Uani 1 1 d . . . . .
N12 N 0.1217(4) 0.3515(3) 0.3876(2) 0.0207(12) Uani 1 1 d . . . . .
N13 N 0.0064(4) 0.2776(3) 0.4243(2) 0.0212(12) Uani 1 1 d . . . . .
N14 N 0.1780(4) 0.2375(2) 0.4116(2) 0.0195(12) Uani 1 1 d . . . . .
N15 N 0.3273(4) 0.1766(3) 0.4255(2) 0.0206(12) Uani 1 1 d . . . . .
N16 N 0.3792(4) 0.2609(2) 0.3781(2) 0.0197(12) Uani 1 1 d . . . . .
N17 N 0.4966(4) 0.3406(3) 0.3485(2) 0.0260(13) Uani 1 1 d . . . . .
C1 C 0.2317(7) 0.2914(4) 0.1750(3) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.1557(7) 0.2657(4) 0.1257(3) 0.041(2) Uani 1 1 d . . . . .
C2S C 0.5143(8) 0.2350(5) 0.2043(4) 0.070(3) Uani 1 1 d . . . . .
H2S H 0.4576 0.2488 0.2303 0.084 Uiso 1 1 calc R U . . .
C3 C 0.1176(9) 0.2926(5) 0.0797(4) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.1409 0.3335 0.0722 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0393(9) 0.2441(5) 0.0494(4) 0.063(3) Uani 1 1 d . . . . .
H4 H -0.0018 0.2454 0.0152 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2963(8) 0.3577(4) 0.1917(4) 0.056(3) Uani 1 1 d . . . . .
H5A H 0.3012 0.3742 0.1573 0.084 Uiso 1 1 calc R U . . .
H5B H 0.3673 0.3530 0.2074 0.084 Uiso 1 1 calc R U . . .
H5C H 0.2629 0.3894 0.2212 0.084 Uiso 1 1 calc R U . . .
C6 C -0.0485(6) 0.1836(4) 0.2358(3) 0.0308(17) Uani 1 1 d . . . . .
C7 C -0.0686(6) 0.1221(4) 0.1885(4) 0.039(2) Uani 1 1 d . . . . .
C8 C -0.1573(7) 0.0788(5) 0.1616(4) 0.062(3) Uani 1 1 d . . . . .
H8A H -0.2283 0.0823 0.1703 0.074 Uiso 1 1 calc R U . . .
C9 C -0.1207(7) 0.0314(5) 0.1207(5) 0.071(3) Uani 1 1 d . . . . .
H9A H -0.1620 -0.0069 0.0961 0.085 Uiso 1 1 calc R U . . .
C10 C -0.1321(6) 0.2092(4) 0.2747(4) 0.045(2) Uani 1 1 d . . . . .
H10A H -0.1686 0.2415 0.2598 0.068 Uiso 1 1 calc R U . . .
H10B H -0.0992 0.2309 0.3141 0.068 Uiso 1 1 calc R U . . .
H10C H -0.1831 0.1718 0.2754 0.068 Uiso 1 1 calc R U . . .
C11 C 0.2834(6) 0.0982(3) 0.2349(3) 0.0329(18) Uani 1 1 d . . . . .
C12 C 0.2920(6) 0.0778(4) 0.1730(4) 0.0359(19) Uani 1 1 d . . . . .
C13 C 0.3541(7) 0.0338(4) 0.1366(4) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.4023 0.0059 0.1471 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3271(7) 0.0415(4) 0.0814(4) 0.052(2) Uani 1 1 d . . . . .
H14 H 0.3550 0.0190 0.0467 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3498(6) 0.0756(4) 0.2778(3) 0.040(2) Uani 1 1 d . . . . .
H15A H 0.3555 0.0277 0.2628 0.060 Uiso 1 1 calc R U . . .
H15B H 0.3174 0.0841 0.3145 0.060 Uiso 1 1 calc R U . . .
H15C H 0.4204 0.1002 0.2844 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4280(5) 0.3830(3) 0.3469(3) 0.0251(16) Uani 1 1 d . . . . .
C17 C 0.4551(6) 0.4487(3) 0.3397(3) 0.0261(16) Uani 1 1 d . . . . .
C18 C 0.5524(6) 0.4811(4) 0.3334(3) 0.0377(19) Uani 1 1 d . . . . .
H18 H 0.6155 0.4599 0.3318 0.045 Uiso 1 1 calc R U . . .
C19 C 0.5508(6) 0.5467(4) 0.3296(3) 0.0354(19) Uani 1 1 d . . . . .
H19 H 0.6145 0.5699 0.3239 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4594(6) 0.5790(4) 0.3337(3) 0.038(2) Uani 1 1 d . . . . .
H20 H 0.4627 0.6238 0.3315 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3641(6) 0.5474(3) 0.3410(3) 0.0304(18) Uani 1 1 d . . . . .
H21 H 0.3018 0.5695 0.3442 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3636(6) 0.4817(3) 0.3435(3) 0.0268(16) Uani 1 1 d . . . . .
C23 C 0.2810(5) 0.4349(3) 0.3540(3) 0.0216(15) Uani 1 1 d . . . . .
C24 C 0.1155(6) 0.4145(3) 0.3808(3) 0.0239(15) Uani 1 1 d . . . . .
C25 C 0.0143(6) 0.4364(3) 0.3975(3) 0.0320(18) Uani 1 1 d . . . . .
C26 C -0.0322(6) 0.4949(4) 0.3978(4) 0.039(2) Uani 1 1 d . . . . .
H26 H 0.0041 0.5296 0.3858 0.046 Uiso 1 1 calc R U . . .
C27 C -0.1312(7) 0.5009(4) 0.4158(4) 0.042(2) Uani 1 1 d . . . . .
H27 H -0.1647 0.5397 0.4157 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1829(6) 0.4502(3) 0.4345(3) 0.037(2) Uani 1 1 d . . . . .
H28 H -0.2507 0.4562 0.4478 0.044 Uiso 1 1 calc R U . . .
C29 C -0.1394(5) 0.3910(3) 0.4344(3) 0.0273(16) Uani 1 1 d . . . . .
H29 H -0.1760 0.3570 0.4472 0.033 Uiso 1 1 calc R U . . .
C30 C -0.0401(5) 0.3842(3) 0.4146(3) 0.0227(15) Uani 1 1 d . . . . .
C31 C 0.0299(5) 0.3327(3) 0.4085(3) 0.0160(14) Uani 1 1 d . . . . .
C32 C 0.0774(5) 0.2352(3) 0.4277(3) 0.0200(14) Uani 1 1 d . . . . .
C33 C 0.0584(5) 0.1814(3) 0.4542(3) 0.0195(14) Uani 1 1 d . . . . .
C34 C -0.0308(5) 0.1565(3) 0.4752(3) 0.0230(15) Uani 1 1 d . . . . .
H34 H -0.0957 0.1754 0.4736 0.028 Uiso 1 1 calc R U . . .
C35 C -0.0208(5) 0.1034(3) 0.4984(3) 0.0229(15) Uani 1 1 d . . . . .
H35 H -0.0806 0.0846 0.5120 0.027 Uiso 1 1 calc R U . . .
C36 C 0.0757(6) 0.0765(3) 0.5023(3) 0.0285(17) Uani 1 1 d . . . . .
H36 H 0.0808 0.0409 0.5195 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1631(5) 0.1016(3) 0.4813(3) 0.0255(16) Uani 1 1 d . . . . .
H37 H 0.2286 0.0836 0.4840 0.031 Uiso 1 1 calc R U . . .
C38 C 0.1538(5) 0.1532(3) 0.4565(3) 0.0188(14) Uani 1 1 d . . . . .
C39 C 0.2285(5) 0.1900(3) 0.4293(3) 0.0188(14) Uani 1 1 d . . . . .
C40 C 0.3970(5) 0.2115(3) 0.4043(3) 0.0197(14) Uani 1 1 d . . . . .
C41 C 0.5075(5) 0.2011(3) 0.4058(3) 0.0227(15) Uani 1 1 d . . . . .
C42 C 0.5653(5) 0.1594(3) 0.4281(3) 0.0252(16) Uani 1 1 d . . . . .
H42 H 0.5320 0.1282 0.4453 0.030 Uiso 1 1 calc R U . . .
C43 C 0.6733(6) 0.1641(4) 0.4249(3) 0.0312(17) Uani 1 1 d . . . . .
H43 H 0.7147 0.1360 0.4404 0.037 Uiso 1 1 calc R U . . .
C44 C 0.7228(6) 0.2103(4) 0.3989(3) 0.0345(18) Uani 1 1 d . . . . .
H44 H 0.7969 0.2124 0.3967 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6656(5) 0.2522(4) 0.3768(3) 0.0279(17) Uani 1 1 d . . . . .
H45 H 0.6991 0.2835 0.3598 0.033 Uiso 1 1 calc R U . . .
C46 C 0.5561(5) 0.2472(3) 0.3802(3) 0.0231(15) Uani 1 1 d . . . . .
C47 C 0.4749(5) 0.2855(3) 0.3652(3) 0.0215(15) Uani 1 1 d . . . . .
Zr1A Zr 0.25804(5) 0.22596(3) 0.65599(3) 0.02078(17) Uani 1 1 d . . . . .
Fe1A Fe 0.35261(9) 0.33421(5) 0.80487(5) 0.0348(3) Uani 1 1 d . . . . .
O1A O 0.2791(4) 0.1997(2) 0.7341(2) 0.0354(13) Uani 1 1 d . . . . .
O2A O 0.1935(4) 0.3093(2) 0.7059(2) 0.0319(12) Uani 1 1 d . . . . .
O3A O 0.4033(4) 0.2864(2) 0.6863(2) 0.0291(11) Uani 1 1 d . . . . .
N1A N 0.2760(5) 0.2481(3) 0.7863(3) 0.0325(15) Uani 1 1 d . . . . .
N2A N 0.2649(5) 0.3460(4) 0.8687(3) 0.0472(18) Uani 1 1 d . . . . .
N3A N 0.2544(5) 0.3563(3) 0.7509(3) 0.0352(15) Uani 1 1 d . . . . .
N4A N 0.3893(6) 0.4304(3) 0.8226(4) 0.056(2) Uani 1 1 d . . . . .
N5A N 0.4398(5) 0.3018(3) 0.7433(3) 0.0333(15) Uani 1 1 d . . . . .
N6A N 0.4760(5) 0.3184(3) 0.8492(3) 0.0448(18) Uani 1 1 d . . . . .
N7A N 0.2468(6) 0.3933(4) 0.9172(3) 0.061(2) Uani 1 1 d . . . . .
H7A H 0.2765 0.4402 0.9264 0.073 Uiso 1 1 d R U . . .
N8A N 0.4558(7) 0.4800(4) 0.8605(5) 0.097(4) Uani 1 1 d . . . . .
H8AA H 0.5181 0.4871 0.8793 0.116 Uiso 1 1 d R U . . .
N9A N 0.5106(6) 0.3220(4) 0.9047(3) 0.057(2) Uani 1 1 d . . . . .
H9AA H 0.4658 0.3324 0.9367 0.068 Uiso 1 1 d R U . . .
N10A N 0.1626(4) 0.1257(3) 0.6397(2) 0.0233(13) Uani 1 1 d . . . . .
N11A N -0.0144(5) 0.1591(3) 0.6406(3) 0.0279(14) Uani 1 1 d . . . . .
N12A N 0.1036(4) 0.2364(3) 0.6080(2) 0.0229(13) Uani 1 1 d . . . . .
N13A N 0.1573(4) 0.3215(3) 0.5628(2) 0.0228(13) Uani 1 1 d . . . . .
N14A N 0.3054(4) 0.2612(3) 0.5794(2) 0.0219(13) Uani 1 1 d . . . . .
N15A N 0.4753(4) 0.2184(3) 0.5663(2) 0.0232(13) Uani 1 1 d . . . . .
N16A N 0.3638(4) 0.1503(2) 0.6103(2) 0.0224(13) Uani 1 1 d . . . . .
N17A N 0.3016(5) 0.0525(3) 0.6391(3) 0.0281(14) Uani 1 1 d . . . . .
C1A C 0.2044(7) 0.2344(4) 0.8192(4) 0.043(2) Uani 1 1 d . . . . .
C2A C 0.2019(7) 0.2925(4) 0.8692(4) 0.047(2) Uani 1 1 d . . . . .
C3A C 0.1403(8) 0.3073(5) 0.9167(4) 0.062(3) Uani 1 1 d . . . . .
H3A H 0.0867 0.2786 0.9258 0.075 Uiso 1 1 calc R U . . .
C4A C 0.1737(9) 0.3710(6) 0.9463(4) 0.072(3) Uani 1 1 d . . . . .
H4A H 0.1496 0.3956 0.9815 0.086 Uiso 1 1 calc R U . . .
C5A C 0.1304(7) 0.1715(4) 0.8048(4) 0.048(2) Uani 1 1 d . . . . .
H5AA H 0.1126 0.1616 0.8408 0.072 Uiso 1 1 calc R U . . .
H5AB H 0.1645 0.1346 0.7812 0.072 Uiso 1 1 calc R U . . .
H5AC H 0.0659 0.1774 0.7828 0.072 Uiso 1 1 calc R U . . .
C6A C 0.2453(6) 0.4184(4) 0.7518(4) 0.041(2) Uani 1 1 d . . . . .
C7A C 0.3225(7) 0.4624(4) 0.7956(4) 0.050(2) Uani 1 1 d . . . . .
C8A C 0.3417(9) 0.5334(5) 0.8174(5) 0.079(4) Uani 1 1 d . . . . .
H8AB H 0.3051 0.5667 0.8068 0.095 Uiso 1 1 calc R U . . .
C9A C 0.4264(10) 0.5408(5) 0.8575(6) 0.103(5) Uani 1 1 d . . . . .
H9AB H 0.4606 0.5826 0.8804 0.124 Uiso 1 1 calc R U . . .
C10A C 0.1777(7) 0.4414(4) 0.7102(4) 0.050(2) Uani 1 1 d . . . . .
H10D H 0.1857 0.4903 0.7208 0.076 Uiso 1 1 calc R U . . .
H10E H 0.1987 0.4239 0.6709 0.076 Uiso 1 1 calc R U . . .
H10F H 0.1038 0.4252 0.7111 0.076 Uiso 1 1 calc R U . . .
C11A C 0.5338(6) 0.2875(4) 0.7561(4) 0.039(2) Uani 1 1 d . . . . .
C12A C 0.5585(7) 0.2982(4) 0.8169(4) 0.046(2) Uani 1 1 d . . . . .
C13A C 0.6428(8) 0.2898(5) 0.8533(5) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.7094 0.2764 0.8425 0.075 Uiso 1 1 calc R U . . .
C14A C 0.6099(8) 0.3051(5) 0.9084(5) 0.064(3) Uani 1 1 d . . . . .
H14A H 0.6501 0.3038 0.9429 0.076 Uiso 1 1 calc R U . . .
C15A C 0.6083(6) 0.2580(4) 0.7128(4) 0.052(2) Uani 1 1 d . . . . .
H15D H 0.6803 0.2786 0.7270 0.078 Uiso 1 1 calc R U . . .
H15E H 0.5879 0.2663 0.6755 0.078 Uiso 1 1 calc R U . . .
H15F H 0.6052 0.2097 0.7078 0.078 Uiso 1 1 calc R U . . .
C16A C 0.2044(6) 0.0682(3) 0.6463(3) 0.0269(16) Uani 1 1 d . . . . .
C17A C 0.1204(6) 0.0236(3) 0.6581(3) 0.0262(16) Uani 1 1 d . . . . .
C18A C 0.1214(7) -0.0386(3) 0.6681(3) 0.0343(19) Uani 1 1 d . . . . .
H18A H 0.1842 -0.0598 0.6689 0.041 Uiso 1 1 calc R U . . .
C19A C 0.0240(7) -0.0681(4) 0.6770(3) 0.040(2) Uani 1 1 d . . . . .
H19A H 0.0206 -0.1113 0.6829 0.048 Uiso 1 1 calc R U . . .
C20A C -0.0663(7) -0.0376(4) 0.6775(3) 0.038(2) Uani 1 1 d . . . . .
H20A H -0.1299 -0.0597 0.6847 0.046 Uiso 1 1 calc R U . . .
C21A C -0.0680(6) 0.0250(3) 0.6678(3) 0.0273(16) Uani 1 1 d . . . . .
H21A H -0.1310 0.0461 0.6673 0.033 Uiso 1 1 calc R U . . .
C22A C 0.0287(6) 0.0547(3) 0.6588(3) 0.0264(16) Uani 1 1 d . . . . .
C23A C 0.0558(5) 0.1181(3) 0.6460(3) 0.0252(16) Uani 1 1 d . . . . .
C24A C 0.0076(5) 0.2113(3) 0.6210(3) 0.0248(16) Uani 1 1 d . . . . .
C25A C -0.0736(5) 0.2498(3) 0.6059(3) 0.0273(16) Uani 1 1 d . . . . .
C26A C -0.1814(5) 0.2446(4) 0.6092(3) 0.0301(17) Uani 1 1 d . . . . .
H26A H -0.2144 0.2135 0.6266 0.036 Uiso 1 1 calc R U . . .
C27A C -0.2401(5) 0.2861(4) 0.5863(3) 0.0328(18) Uani 1 1 d . . . . .
H27A H -0.3145 0.2827 0.5872 0.039 Uiso 1 1 calc R U . . .
C28A C -0.1904(5) 0.3331(4) 0.5618(3) 0.0317(18) Uani 1 1 d . . . . .
H28A H -0.2319 0.3620 0.5475 0.038 Uiso 1 1 calc R U . . .
C29A C -0.0817(5) 0.3383(3) 0.5580(3) 0.0258(16) Uani 1 1 d . . . . .
H29A H -0.0488 0.3692 0.5404 0.031 Uiso 1 1 calc R U . . .
C30A C -0.0228(5) 0.2961(3) 0.5813(3) 0.0246(16) Uani 1 1 d . . . . .
C31A C 0.0857(5) 0.2866(3) 0.5834(3) 0.0208(15) Uani 1 1 d . . . . .
C32A C 0.2572(5) 0.3080(3) 0.5605(3) 0.0198(14) Uani 1 1 d . . . . .
C33A C 0.3325(5) 0.3448(3) 0.5332(3) 0.0194(14) Uani 1 1 d . . . . .
C34A C 0.3244(5) 0.3974(3) 0.5084(3) 0.0236(16) Uani 1 1 d . . . . .
H34A H 0.2597 0.4159 0.5048 0.028 Uiso 1 1 calc R U . . .
C35A C 0.4156(5) 0.4211(3) 0.4894(3) 0.0211(15) Uani 1 1 d . . . . .
H35A H 0.4144 0.4584 0.4739 0.025 Uiso 1 1 calc R U . . .
C36A C 0.5096(5) 0.3917(3) 0.4924(3) 0.0264(16) Uani 1 1 d . . . . .
H36A H 0.5708 0.4097 0.4793 0.032 Uiso 1 1 calc R U . . .
C37A C 0.5157(5) 0.3381(3) 0.5136(3) 0.0201(15) Uani 1 1 d . . . . .
H37A H 0.5786 0.3168 0.5133 0.024 Uiso 1 1 calc R U . . .
C38A C 0.4273(5) 0.3152(3) 0.5358(3) 0.0207(15) Uani 1 1 d . . . . .
C39A C 0.4059(5) 0.2615(3) 0.5629(3) 0.0224(15) Uani 1 1 d . . . . .
C40A C 0.4534(5) 0.1667(3) 0.5861(3) 0.0254(16) Uani 1 1 d . . . . .
C41A C 0.5234(5) 0.1141(3) 0.5825(3) 0.0262(16) Uani 1 1 d . . . . .
C42A C 0.6218(6) 0.1061(3) 0.5601(3) 0.0307(17) Uani 1 1 d . . . . .
H42A H 0.6549 0.1381 0.5436 0.037 Uiso 1 1 calc R U . . .
C43A C 0.6678(6) 0.0495(4) 0.5634(4) 0.038(2) Uani 1 1 d . . . . .
H43A H 0.7333 0.0417 0.5477 0.046 Uiso 1 1 calc R U . . .
C44A C 0.6194(7) 0.0027(4) 0.5897(4) 0.044(2) Uani 1 1 d . . . . .
H44A H 0.6551 -0.0340 0.5939 0.053 Uiso 1 1 calc R U . . .
C45A C 0.5207(6) 0.0105(4) 0.6091(4) 0.041(2) Uani 1 1 d . . . . .
H45A H 0.4863 -0.0218 0.6248 0.049 Uiso 1 1 calc R U . . .
C46A C 0.4728(6) 0.0668(3) 0.6052(3) 0.0314(18) Uani 1 1 d . . . . .
C47A C 0.3720(6) 0.0897(3) 0.6211(3) 0.0262(16) Uani 1 1 d . . . . .
Cl1 Cl -0.07829(17) 0.06665(11) -0.02231(10) 0.0520(6) Uani 1 1 d . . . . .
Cl10 Cl -0.2646(3) 0.19125(19) 0.08495(19) 0.1282(16) Uani 1 1 d . . . . .
Cl11 Cl -0.3937(2) 0.06693(19) 0.05847(14) 0.1098(14) Uani 1 1 d . . . . .
Cl12 Cl -0.3825(4) 0.1359(2) -0.0296(2) 0.1295(15) Uani 1 1 d . . . . .
C4S C -0.3128(9) 0.1183(6) 0.0315(6) 0.102(5) Uani 1 1 d . . . . .
H4S H -0.2513 0.0941 0.0175 0.123 Uiso 1 1 calc R U . . .
Cl1S Cl 0.0270(2) 0.40672(16) 0.82765(12) 0.0817(9) Uani 1 1 d . . . . .
Cl2S Cl -0.0903(2) 0.27884(16) 0.77201(14) 0.0814(9) Uani 1 1 d . . . . .
Cl3S Cl -0.1061(2) 0.38895(14) 0.72154(12) 0.0738(8) Uani 1 1 d . . . . .
C1S C -0.0260(8) 0.3502(5) 0.7626(4) 0.063(3) Uani 1 1 d . . . . .
H1S H 0.0346 0.3361 0.7397 0.076 Uiso 1 1 calc R U . . .
Cl2 Cl 0.4263(5) 0.3699(3) 1.0183(2) 0.186(2) Uani 1 1 d . . . . .
Cl7S Cl -0.1649(2) 0.38176(13) 0.27810(13) 0.0766(8) Uani 1 1 d . . . . .
Cl8S Cl 0.0218(3) 0.43441(15) 0.23602(15) 0.0897(10) Uani 1 1 d . . . . .
Cl9S Cl -0.0995(3) 0.31254(16) 0.16831(13) 0.0939(10) Uani 1 1 d . . . . .
C3S C -0.0573(9) 0.3645(5) 0.2360(4) 0.071(3) Uani 1 1 d . . . . .
H3S H -0.0125 0.3383 0.2555 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.106(5) . ?
Zr1 O2 2.096(5) . ?
Zr1 O3 2.124(4) . ?
Zr1 N10 2.271(5) . ?
Zr1 N12 2.269(5) . ?
Zr1 N14 2.252(5) . ?
Zr1 N16 2.268(5) . ?
Fe1 N1 1.913(6) . ?
Fe1 N2 1.965(7) . ?
Fe1 N3 1.916(6) . ?
Fe1 N4 1.963(6) . ?
Fe1 N5 1.922(6) . ?
Fe1 N6 1.944(6) . ?
Cl4S C2S 1.804(11) . ?
Cl5S C2S 1.736(12) . ?
Cl6S C2S 1.708(10) . ?
O1 N1 1.386(7) . ?
O2 N3 1.391(7) . ?
O3 N5 1.373(7) . ?
N1 C1 1.319(9) . ?
N2 N7 1.357(9) . ?
N2 C2 1.334(9) . ?
N3 C6 1.285(9) . ?
N4 N8 1.344(8) . ?
N4 C7 1.340(9) . ?
N5 C11 1.300(8) . ?
N6 N9 1.367(8) . ?
N6 C12 1.338(10) . ?
N7 H7 1.0015 . ?
N7 C4 1.346(11) . ?
N8 H8 0.9496 . ?
N8 C9 1.370(10) . ?
N9 H9 0.9981 . ?
N9 C14 1.326(11) . ?
N10 C16 1.391(8) . ?
N10 C23 1.376(8) . ?
N11 C23 1.326(8) . ?
N11 C24 1.299(8) . ?
N12 C24 1.380(8) . ?
N12 C31 1.377(8) . ?
N13 C31 1.324(8) . ?
N13 C32 1.333(8) . ?
N14 C32 1.369(8) . ?
N14 C39 1.371(8) . ?
N15 C39 1.318(8) . ?
N15 C40 1.321(8) . ?
N16 C40 1.372(8) . ?
N16 C47 1.376(8) . ?
N17 C16 1.302(9) . ?
N17 C47 1.332(8) . ?
C1 C2 1.427(11) . ?
C1 C5 1.494(10) . ?
C2 C3 1.440(12) . ?
C2S H2S 1.0000 . ?
C3 H3 0.9500 . ?
C3 C4 1.374(13) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.458(10) . ?
C6 C10 1.505(9) . ?
C7 C8 1.389(11) . ?
C8 H8A 0.9500 . ?
C8 C9 1.334(12) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.444(10) . ?
C11 C15 1.486(11) . ?
C12 C13 1.424(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(12) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.449(9) . ?
C17 C18 1.404(10) . ?
C17 C22 1.403(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.399(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(9) . ?
C22 C23 1.461(9) . ?
C24 C25 1.455(10) . ?
C25 C26 1.400(10) . ?
C25 C30 1.415(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.370(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(9) . ?
C30 C31 1.441(9) . ?
C32 C33 1.446(9) . ?
C33 C34 1.396(8) . ?
C33 C38 1.401(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.376(9) . ?
C38 C39 1.473(8) . ?
C40 C41 1.445(9) . ?
C41 C42 1.379(9) . ?
C41 C46 1.401(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.416(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.371(10) . ?
C45 H45 0.9500 . ?
C45 C46 1.405(9) . ?
C46 C47 1.445(9) . ?
Zr1A O1A 2.097(5) . ?
Zr1A O2A 2.099(5) . ?
Zr1A O3A 2.120(5) . ?
Zr1A N10A 2.260(5) . ?
Zr1A N12A 2.269(6) . ?
Zr1A N14A 2.259(5) . ?
Zr1A N16A 2.272(5) . ?
Fe1A N1A 1.900(6) . ?
Fe1A N2A 1.937(7) . ?
Fe1A N3A 1.911(7) . ?
Fe1A N4A 1.951(7) . ?
Fe1A N5A 1.925(6) . ?
Fe1A N6A 1.940(7) . ?
O1A N1A 1.388(7) . ?
O2A N3A 1.386(8) . ?
O3A N5A 1.357(7) . ?
N1A C1A 1.313(10) . ?
N2A N7A 1.357(9) . ?
N2A C2A 1.327(11) . ?
N3A C6A 1.308(10) . ?
N4A N8A 1.364(10) . ?
N4A C7A 1.359(11) . ?
N5A C11A 1.297(9) . ?
N6A N9A 1.354(10) . ?
N6A C12A 1.380(10) . ?
N7A H7A 0.9823 . ?
N7A C4A 1.332(12) . ?
N8A H8AA 0.8670 . ?
N8A C9A 1.373(14) . ?
N9A H9AA 0.9786 . ?
N9A C14A 1.349(12) . ?
N10A C16A 1.398(9) . ?
N10A C23A 1.384(8) . ?
N11A C23A 1.315(9) . ?
N11A C24A 1.318(8) . ?
N12A C24A 1.383(8) . ?
N12A C31A 1.364(8) . ?
N13A C31A 1.327(8) . ?
N13A C32A 1.331(8) . ?
N14A C32A 1.358(8) . ?
N14A C39A 1.372(8) . ?
N15A C39A 1.328(8) . ?
N15A C40A 1.311(8) . ?
N16A C40A 1.379(8) . ?
N16A C47A 1.370(8) . ?
N17A C16A 1.321(9) . ?
N17A C47A 1.313(8) . ?
C1A C2A 1.463(12) . ?
C1A C5A 1.498(11) . ?
C2A C3A 1.412(12) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.347(13) . ?
C4A H4A 0.9500 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
C6A C7A 1.451(11) . ?
C6A C10A 1.477(11) . ?
C7A C8A 1.429(12) . ?
C8A H8AB 0.9500 . ?
C8A C9A 1.365(16) . ?
C9A H9AB 0.9500 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.425(12) . ?
C11A C15A 1.502(11) . ?
C12A C13A 1.390(12) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(13) . ?
C14A H14A 0.9500 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A C17A 1.457(9) . ?
C17A C18A 1.387(9) . ?
C17A C22A 1.383(10) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.399(10) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.363(11) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.392(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.393(9) . ?
C22A C23A 1.461(9) . ?
C24A C25A 1.447(9) . ?
C25A C26A 1.382(9) . ?
C25A C30A 1.403(9) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.386(10) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.407(10) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.395(9) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.405(10) . ?
C30A C31A 1.415(9) . ?
C32A C33A 1.480(8) . ?
C33A C34A 1.391(9) . ?
C33A C38A 1.409(9) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.385(9) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.400(9) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.356(9) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.387(8) . ?
C38A C39A 1.457(9) . ?
C40A C41A 1.464(9) . ?
C41A C42A 1.406(9) . ?
C41A C46A 1.387(9) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.382(10) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.424(10) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.383(10) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.394(10) . ?
C46A C47A 1.451(10) . ?
Cl10 C4S 1.740(12) . ?
Cl11 C4S 1.711(14) . ?
Cl12 C4S 1.800(14) . ?
C4S H4S 1.0000 . ?
Cl1S C1S 1.737(10) . ?
Cl2S C1S 1.720(10) . ?
Cl3S C1S 1.760(10) . ?
C1S H1S 1.0000 . ?
Cl7S C3S 1.768(11) . ?
Cl8S C3S 1.707(11) . ?
Cl9S C3S 1.713(10) . ?
C3S H3S 1.0000 . ?

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 83.61(17) . . ?
O1 Zr1 N10 74.99(18) . . ?
O1 Zr1 N12 132.10(19) . . ?
O1 Zr1 N14 153.37(19) . . ?
O1 Zr1 N16 87.35(19) . . ?
O2 Zr1 O1 87.41(18) . . ?
O2 Zr1 O3 82.67(18) . . ?
O2 Zr1 N10 115.79(19) . . ?
O2 Zr1 N12 73.04(19) . . ?
O2 Zr1 N14 103.55(18) . . ?
O2 Zr1 N16 166.16(18) . . ?
O3 Zr1 N10 150.49(18) . . ?
O3 Zr1 N12 133.96(18) . . ?
O3 Zr1 N14 74.03(17) . . ?
O3 Zr1 N16 84.03(18) . . ?
N12 Zr1 N10 75.27(19) . . ?
N14 Zr1 N10 119.38(19) . . ?
N14 Zr1 N12 74.53(18) . . ?
N14 Zr1 N16 76.27(19) . . ?
N16 Zr1 N10 75.04(19) . . ?
N16 Zr1 N12 119.5(2) . . ?
N1 Fe1 N2 79.2(3) . . ?
N1 Fe1 N3 89.5(2) . . ?
N1 Fe1 N4 164.5(3) . . ?
N1 Fe1 N5 88.7(3) . . ?
N1 Fe1 N6 99.2(3) . . ?
N3 Fe1 N2 97.7(3) . . ?
N3 Fe1 N4 79.3(2) . . ?
N3 Fe1 N5 89.5(2) . . ?
N3 Fe1 N6 165.6(3) . . ?
N4 Fe1 N2 91.5(3) . . ?
N5 Fe1 N2 165.8(3) . . ?
N5 Fe1 N4 101.9(3) . . ?
N5 Fe1 N6 79.4(3) . . ?
N6 Fe1 N2 95.2(3) . . ?
N6 Fe1 N4 94.0(3) . . ?
N1 O1 Zr1 118.0(4) . . ?
N3 O2 Zr1 121.1(4) . . ?
N5 O3 Zr1 118.9(3) . . ?
O1 N1 Fe1 122.5(4) . . ?
C1 N1 Fe1 120.0(5) . . ?
C1 N1 O1 117.0(6) . . ?
N7 N2 Fe1 139.3(5) . . ?
C2 N2 Fe1 114.4(6) . . ?
C2 N2 N7 106.2(7) . . ?
O2 N3 Fe1 123.5(4) . . ?
C6 N3 Fe1 120.2(5) . . ?
C6 N3 O2 116.1(5) . . ?
N8 N4 Fe1 137.0(5) . . ?
C7 N4 Fe1 114.1(5) . . ?
C7 N4 N8 106.8(6) . . ?
O3 N5 Fe1 122.3(4) . . ?
C11 N5 Fe1 120.1(5) . . ?
C11 N5 O3 117.4(6) . . ?
N9 N6 Fe1 138.5(6) . . ?
C12 N6 Fe1 114.5(5) . . ?
C12 N6 N9 106.8(6) . . ?
N2 N7 H7 104.0 . . ?
C4 N7 N2 110.3(7) . . ?
C4 N7 H7 144.4 . . ?
N4 N8 H8 133.5 . . ?
N4 N8 C9 108.1(7) . . ?
C9 N8 H8 112.3 . . ?
N6 N9 H9 117.0 . . ?
C14 N9 N6 110.4(8) . . ?
C14 N9 H9 131.4 . . ?
C16 N10 Zr1 124.2(4) . . ?
C23 N10 Zr1 124.4(4) . . ?
C23 N10 C16 108.1(5) . . ?
C24 N11 C23 121.7(6) . . ?
C24 N12 Zr1 124.1(4) . . ?
C31 N12 Zr1 122.3(4) . . ?
C31 N12 C24 108.1(5) . . ?
C31 N13 C32 122.1(5) . . ?
C32 N14 Zr1 122.5(4) . . ?
C32 N14 C39 108.3(5) . . ?
C39 N14 Zr1 123.7(4) . . ?
C39 N15 C40 122.7(6) . . ?
C40 N16 Zr1 125.7(4) . . ?
C40 N16 C47 107.9(5) . . ?
C47 N16 Zr1 123.5(4) . . ?
C16 N17 C47 122.8(6) . . ?
N1 C1 C2 110.5(7) . . ?
N1 C1 C5 122.6(7) . . ?
C2 C1 C5 126.7(7) . . ?
N2 C2 C1 115.8(7) . . ?
N2 C2 C3 110.9(8) . . ?
C1 C2 C3 133.0(8) . . ?
Cl4S C2S H2S 108.5 . . ?
Cl5S C2S Cl4S 109.2(5) . . ?
Cl5S C2S H2S 108.5 . . ?
Cl6S C2S Cl4S 110.9(6) . . ?
Cl6S C2S Cl5S 111.1(7) . . ?
Cl6S C2S H2S 108.5 . . ?
C2 C3 H3 128.7 . . ?
C4 C3 C2 102.6(8) . . ?
C4 C3 H3 128.7 . . ?
N7 C4 C3 110.0(9) . . ?
N7 C4 H4 125.0 . . ?
C3 C4 H4 125.0 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 111.2(6) . . ?
N3 C6 C10 127.0(7) . . ?
C7 C6 C10 121.8(6) . . ?
N4 C7 C6 114.1(6) . . ?
N4 C7 C8 110.4(7) . . ?
C8 C7 C6 135.5(7) . . ?
C7 C8 H8A 127.6 . . ?
C9 C8 C7 104.8(8) . . ?
C9 C8 H8A 127.6 . . ?
N8 C9 H9A 125.1 . . ?
C8 C9 N8 109.7(8) . . ?
C8 C9 H9A 125.1 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 110.3(7) . . ?
N5 C11 C15 126.0(7) . . ?
C12 C11 C15 123.6(6) . . ?
N6 C12 C11 115.4(6) . . ?
N6 C12 C13 110.1(8) . . ?
C13 C12 C11 134.4(8) . . ?
C12 C13 H13 128.3 . . ?
C14 C13 C12 103.5(8) . . ?
C14 C13 H13 128.3 . . ?
N9 C14 C13 109.3(8) . . ?
N9 C14 H14 125.4 . . ?
C13 C14 H14 125.4 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N10 C16 C17 108.6(6) . . ?
N17 C16 N10 127.9(6) . . ?
N17 C16 C17 123.5(6) . . ?
C18 C17 C16 131.1(7) . . ?
C22 C17 C16 107.9(6) . . ?
C22 C17 C18 121.0(7) . . ?
C17 C18 H18 122.0 . . ?
C19 C18 C17 116.0(7) . . ?
C19 C18 H18 122.0 . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.5(7) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(7) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.9(7) . . ?
C22 C21 H21 121.6 . . ?
C17 C22 C23 105.6(6) . . ?
C21 C22 C17 122.2(6) . . ?
C21 C22 C23 132.0(7) . . ?
N10 C23 C22 109.8(6) . . ?
N11 C23 N10 128.9(6) . . ?
N11 C23 C22 121.2(6) . . ?
N11 C24 N12 129.3(6) . . ?
N11 C24 C25 121.8(6) . . ?
N12 C24 C25 108.9(6) . . ?
C26 C25 C24 132.3(7) . . ?
C26 C25 C30 120.9(7) . . ?
C30 C25 C24 106.9(6) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.6(7) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(7) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 118.6 . . ?
C27 C28 C29 122.8(7) . . ?
C29 C28 H28 118.6 . . ?
C28 C29 H29 121.6 . . ?
C30 C29 C28 116.8(6) . . ?
C30 C29 H29 121.6 . . ?
C25 C30 C31 105.9(6) . . ?
C29 C30 C25 120.6(6) . . ?
C29 C30 C31 133.5(6) . . ?
N12 C31 C30 110.2(5) . . ?
N13 C31 N12 127.6(6) . . ?
N13 C31 C30 122.1(5) . . ?
N13 C32 N14 127.2(6) . . ?
N13 C32 C33 122.4(5) . . ?
N14 C32 C33 110.2(5) . . ?
C34 C33 C32 132.7(6) . . ?
C34 C33 C38 121.0(6) . . ?
C38 C33 C32 106.3(5) . . ?
C33 C34 H34 121.4 . . ?
C35 C34 C33 117.3(6) . . ?
C35 C34 H34 121.4 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(6) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(6) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 C39 106.3(5) . . ?
C37 C38 C33 120.8(6) . . ?
C37 C38 C39 132.8(6) . . ?
N14 C39 C38 108.8(5) . . ?
N15 C39 N14 129.4(6) . . ?
N15 C39 C38 121.8(6) . . ?
N15 C40 N16 127.7(6) . . ?
N15 C40 C41 122.4(6) . . ?
N16 C40 C41 109.9(5) . . ?
C42 C41 C40 132.7(6) . . ?
C42 C41 C46 121.2(6) . . ?
C46 C41 C40 106.0(6) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(6) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.7(7) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 119.4 . . ?
C45 C44 C43 121.2(7) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 121.1 . . ?
C44 C45 C46 117.8(6) . . ?
C46 C45 H45 121.1 . . ?
C41 C46 C45 120.7(6) . . ?
C41 C46 C47 106.9(6) . . ?
C45 C46 C47 132.2(6) . . ?
N16 C47 C46 109.2(5) . . ?
N17 C47 N16 127.7(6) . . ?
N17 C47 C46 122.6(6) . . ?
O1A Zr1A O2A 85.07(19) . . ?
O1A Zr1A O3A 84.44(19) . . ?
O1A Zr1A N10A 74.62(19) . . ?
O1A Zr1A N12A 127.5(2) . . ?
O1A Zr1A N14A 157.2(2) . . ?
O1A Zr1A N16A 93.0(2) . . ?
O2A Zr1A O3A 83.56(19) . . ?
O2A Zr1A N10A 116.85(19) . . ?
O2A Zr1A N12A 71.68(19) . . ?
O2A Zr1A N14A 102.05(19) . . ?
O2A Zr1A N16A 166.78(19) . . ?
O3A Zr1A N10A 148.6(2) . . ?
O3A Zr1A N12A 135.73(19) . . ?
O3A Zr1A N14A 75.06(19) . . ?
O3A Zr1A N16A 83.23(19) . . ?
N10A Zr1A N12A 75.4(2) . . ?
N10A Zr1A N16A 74.98(19) . . ?
N12A Zr1A N16A 119.0(2) . . ?
N14A Zr1A N10A 119.2(2) . . ?
N14A Zr1A N12A 75.1(2) . . ?
N14A Zr1A N16A 75.08(19) . . ?
N1A Fe1A N2A 79.5(3) . . ?
N1A Fe1A N3A 88.1(3) . . ?
N1A Fe1A N4A 163.1(3) . . ?
N1A Fe1A N5A 89.5(3) . . ?
N1A Fe1A N6A 99.6(3) . . ?
N2A Fe1A N4A 91.2(3) . . ?
N2A Fe1A N6A 94.6(3) . . ?
N3A Fe1A N2A 97.3(3) . . ?
N3A Fe1A N4A 79.0(3) . . ?
N3A Fe1A N5A 89.9(3) . . ?
N3A Fe1A N6A 166.9(3) . . ?
N5A Fe1A N2A 166.6(3) . . ?
N5A Fe1A N4A 101.3(3) . . ?
N5A Fe1A N6A 79.7(3) . . ?
N6A Fe1A N4A 95.2(3) . . ?
N1A O1A Zr1A 119.1(4) . . ?
N3A O2A Zr1A 120.9(4) . . ?
N5A O3A Zr1A 119.9(4) . . ?
O1A N1A Fe1A 123.3(4) . . ?
C1A N1A Fe1A 120.7(5) . . ?
C1A N1A O1A 115.2(6) . . ?
N7A N2A Fe1A 140.0(6) . . ?
C2A N2A Fe1A 115.5(6) . . ?
C2A N2A N7A 104.5(7) . . ?
O2A N3A Fe1A 123.7(4) . . ?
C6A N3A Fe1A 121.3(6) . . ?
C6A N3A O2A 114.8(7) . . ?
N8A N4A Fe1A 139.5(7) . . ?
C7A N4A Fe1A 114.7(6) . . ?
C7A N4A N8A 105.1(7) . . ?
O3A N5A Fe1A 122.5(4) . . ?
C11A N5A Fe1A 119.3(6) . . ?
C11A N5A O3A 117.8(6) . . ?
N9A N6A Fe1A 139.8(6) . . ?
N9A N6A C12A 105.5(7) . . ?
C12A N6A Fe1A 114.7(6) . . ?
N2A N7A H7A 123.4 . . ?
C4A N7A N2A 112.2(8) . . ?
C4A N7A H7A 123.8 . . ?
N4A N8A H8AA 141.0 . . ?
N4A N8A C9A 109.1(9) . . ?
C9A N8A H8AA 107.5 . . ?
N6A N9A H9AA 122.9 . . ?
C14A N9A N6A 111.2(8) . . ?
C14A N9A H9AA 125.8 . . ?
C16A N10A Zr1A 124.2(5) . . ?
C23A N10A Zr1A 123.5(4) . . ?
C23A N10A C16A 107.4(5) . . ?
C23A N11A C24A 122.3(6) . . ?
C24A N12A Zr1A 121.7(4) . . ?
C31A N12A Zr1A 125.5(4) . . ?
C31A N12A C24A 107.7(5) . . ?
C31A N13A C32A 122.8(6) . . ?
C32A N14A Zr1A 123.4(4) . . ?
C32A N14A C39A 108.0(5) . . ?
C39A N14A Zr1A 123.3(4) . . ?
C40A N15A C39A 122.5(6) . . ?
C40A N16A Zr1A 123.9(4) . . ?
C47A N16A Zr1A 123.9(4) . . ?
C47A N16A C40A 108.2(5) . . ?
C47A N17A C16A 122.3(6) . . ?
N1A C1A C2A 109.3(7) . . ?
N1A C1A C5A 125.1(8) . . ?
C2A C1A C5A 125.5(7) . . ?
N2A C2A C1A 114.8(7) . . ?
N2A C2A C3A 110.5(8) . . ?
C3A C2A C1A 134.4(9) . . ?
C2A C3A H3A 127.4 . . ?
C4A C3A C2A 105.2(9) . . ?
C4A C3A H3A 127.4 . . ?
N7A C4A C3A 107.5(9) . . ?
N7A C4A H4A 126.2 . . ?
C3A C4A H4A 126.2 . . ?
C1A C5A H5AA 109.5 . . ?
C1A C5A H5AB 109.5 . . ?
C1A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
N3A C6A C7A 109.7(8) . . ?
N3A C6A C10A 126.2(8) . . ?
C7A C6A C10A 123.7(8) . . ?
N4A C7A C6A 114.5(7) . . ?
N4A C7A C8A 112.5(8) . . ?
C8A C7A C6A 132.9(9) . . ?
C7A C8A H8AB 129.1 . . ?
C9A C8A C7A 101.8(10) . . ?
C9A C8A H8AB 129.1 . . ?
N8A C9A H9AB 124.3 . . ?
C8A C9A N8A 111.4(9) . . ?
C8A C9A H9AB 124.3 . . ?
C6A C10A H10D 109.5 . . ?
C6A C10A H10E 109.5 . . ?
C6A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N5A C11A C12A 112.7(7) . . ?
N5A C11A C15A 125.4(8) . . ?
C12A C11A C15A 121.8(7) . . ?
N6A C12A C11A 113.4(7) . . ?
N6A C12A C13A 109.6(9) . . ?
C13A C12A C11A 136.9(9) . . ?
C12A C13A H13A 127.1 . . ?
C14A C13A C12A 105.9(9) . . ?
C14A C13A H13A 127.1 . . ?
N9A C14A C13A 107.9(9) . . ?
N9A C14A H14A 126.0 . . ?
C13A C14A H14A 126.0 . . ?
C11A C15A H15D 109.5 . . ?
C11A C15A H15E 109.5 . . ?
C11A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
N10A C16A C17A 108.9(6) . . ?
N17A C16A N10A 127.3(6) . . ?
N17A C16A C17A 123.7(6) . . ?
C18A C17A C16A 131.1(7) . . ?
C22A C17A C16A 107.5(6) . . ?
C22A C17A C18A 121.4(6) . . ?
C17A C18A H18A 122.2 . . ?
C17A C18A C19A 115.7(7) . . ?
C19A C18A H18A 122.2 . . ?
C18A C19A H19A 118.6 . . ?
C20A C19A C18A 122.9(7) . . ?
C20A C19A H19A 118.6 . . ?
C19A C20A H20A 119.1 . . ?
C19A C20A C21A 121.8(7) . . ?
C21A C20A H20A 119.1 . . ?
C20A C21A H21A 122.2 . . ?
C20A C21A C22A 115.7(7) . . ?
C22A C21A H21A 122.2 . . ?
C17A C22A C21A 122.6(6) . . ?
C17A C22A C23A 106.8(6) . . ?
C21A C22A C23A 130.6(7) . . ?
N10A C23A C22A 109.5(6) . . ?
N11A C23A N10A 127.6(6) . . ?
N11A C23A C22A 122.9(6) . . ?
N11A C24A N12A 128.9(6) . . ?
N11A C24A C25A 122.1(6) . . ?
N12A C24A C25A 108.9(6) . . ?
C26A C25A C24A 131.9(6) . . ?
C26A C25A C30A 122.1(7) . . ?
C30A C25A C24A 105.9(6) . . ?
C25A C26A H26A 121.0 . . ?
C25A C26A C27A 118.1(7) . . ?
C27A C26A H26A 121.0 . . ?
C26A C27A H27A 119.7 . . ?
C26A C27A C28A 120.6(7) . . ?
C28A C27A H27A 119.7 . . ?
C27A C28A H28A 119.2 . . ?
C29A C28A C27A 121.5(7) . . ?
C29A C28A H28A 119.2 . . ?
C28A C29A H29A 121.2 . . ?
C28A C29A C30A 117.5(6) . . ?
C30A C29A H29A 121.2 . . ?
C25A C30A C29A 120.1(6) . . ?
C25A C30A C31A 107.3(6) . . ?
C29A C30A C31A 132.5(6) . . ?
N12A C31A C30A 110.2(6) . . ?
N13A C31A N12A 126.2(6) . . ?
N13A C31A C30A 123.6(6) . . ?
N13A C32A N14A 128.9(6) . . ?
N13A C32A C33A 121.0(6) . . ?
N14A C32A C33A 110.1(6) . . ?
C34A C33A C32A 133.2(6) . . ?
C34A C33A C38A 121.5(6) . . ?
C38A C33A C32A 105.3(6) . . ?
C33A C34A H34A 121.8 . . ?
C35A C34A C33A 116.5(6) . . ?
C35A C34A H34A 121.8 . . ?
C34A C35A H35A 119.2 . . ?
C34A C35A C36A 121.6(6) . . ?
C36A C35A H35A 119.2 . . ?
C35A C36A H36A 119.1 . . ?
C37A C36A C35A 121.7(6) . . ?
C37A C36A H36A 119.1 . . ?
C36A C37A H37A 120.9 . . ?
C36A C37A C38A 118.1(6) . . ?
C38A C37A H37A 120.9 . . ?
C33A C38A C39A 106.3(5) . . ?
C37A C38A C33A 120.4(6) . . ?
C37A C38A C39A 133.3(6) . . ?
N14A C39A C38A 110.1(5) . . ?
N15A C39A N14A 127.7(6) . . ?
N15A C39A C38A 122.1(6) . . ?
N15A C40A N16A 128.3(6) . . ?
N15A C40A C41A 122.8(6) . . ?
N16A C40A C41A 108.9(6) . . ?
C42A C41A C40A 131.3(6) . . ?
C46A C41A C40A 106.5(6) . . ?
C46A C41A C42A 122.2(6) . . ?
C41A C42A H42A 121.7 . . ?
C43A C42A C41A 116.6(7) . . ?
C43A C42A H42A 121.7 . . ?
C42A C43A H43A 119.2 . . ?
C42A C43A C44A 121.6(7) . . ?
C44A C43A H43A 119.2 . . ?
C43A C44A H44A 119.8 . . ?
C45A C44A C43A 120.4(7) . . ?
C45A C44A H44A 119.8 . . ?
C44A C45A H45A 120.8 . . ?
C44A C45A C46A 118.4(7) . . ?
C46A C45A H45A 120.8 . . ?
C41A C46A C45A 120.6(7) . . ?
C41A C46A C47A 107.0(6) . . ?
C45A C46A C47A 132.4(6) . . ?
N16A C47A C46A 109.5(6) . . ?
N17A C47A N16A 129.0(7) . . ?
N17A C47A C46A 121.4(6) . . ?
Cl10 C4S Cl12 111.6(8) . . ?
Cl10 C4S H4S 108.0 . . ?
Cl11 C4S Cl10 111.5(7) . . ?
Cl11 C4S Cl12 109.5(7) . . ?
Cl11 C4S H4S 108.0 . . ?
Cl12 C4S H4S 108.0 . . ?
Cl1S C1S Cl3S 110.7(6) . . ?
Cl1S C1S H1S 106.8 . . ?
Cl2S C1S Cl1S 113.0(6) . . ?
Cl2S C1S Cl3S 112.3(6) . . ?
Cl2S C1S H1S 106.8 . . ?
Cl3S C1S H1S 106.8 . . ?
Cl7S C3S H3S 105.8 . . ?
Cl8S C3S Cl7S 113.3(5) . . ?
Cl8S C3S Cl9S 114.7(6) . . ?
Cl8S C3S H3S 105.8 . . ?
Cl9S C3S Cl7S 110.6(6) . . ?
Cl9S C3S H3S 105.8 . . ?

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 O1 N1 Fe1 -51.7(6) . . . . ?
Zr1 O1 N1 C1 120.1(6) . . . . ?
Zr1 O2 N3 Fe1 -40.8(6) . . . . ?
Zr1 O2 N3 C6 134.0(5) . . . . ?
Zr1 O3 N5 Fe1 -49.5(5) . . . . ?
Zr1 O3 N5 C11 125.2(5) . . . . ?
Zr1 N10 C16 N17 -24.8(10) . . . . ?
Zr1 N10 C16 C17 157.8(4) . . . . ?
Zr1 N10 C23 N11 26.1(10) . . . . ?
Zr1 N10 C23 C22 -157.3(4) . . . . ?
Zr1 N12 C24 N11 -28.8(10) . . . . ?
Zr1 N12 C24 C25 153.4(5) . . . . ?
Zr1 N12 C31 N13 29.6(9) . . . . ?
Zr1 N12 C31 C30 -153.6(4) . . . . ?
Zr1 N14 C32 N13 -33.2(9) . . . . ?
Zr1 N14 C32 C33 151.2(4) . . . . ?
Zr1 N14 C39 N15 29.4(9) . . . . ?
Zr1 N14 C39 C38 -151.9(4) . . . . ?
Zr1 N16 C40 N15 -21.5(9) . . . . ?
Zr1 N16 C40 C41 158.1(4) . . . . ?
Zr1 N16 C47 N17 30.4(9) . . . . ?
Zr1 N16 C47 C46 -157.7(4) . . . . ?
Fe1 N1 C1 C2 -1.1(9) . . . . ?
Fe1 N1 C1 C5 175.6(7) . . . . ?
Fe1 N2 N7 C4 177.0(7) . . . . ?
Fe1 N2 C2 C1 -1.7(10) . . . . ?
Fe1 N2 C2 C3 -177.0(6) . . . . ?
Fe1 N3 C6 C7 0.1(9) . . . . ?
Fe1 N3 C6 C10 179.1(7) . . . . ?
Fe1 N4 N8 C9 -164.5(7) . . . . ?
Fe1 N4 C7 C6 -11.6(9) . . . . ?
Fe1 N4 C7 C8 167.2(6) . . . . ?
Fe1 N5 C11 C12 0.4(8) . . . . ?
Fe1 N5 C11 C15 176.5(6) . . . . ?
Fe1 N6 N9 C14 -176.7(6) . . . . ?
Fe1 N6 C12 C11 -5.9(8) . . . . ?
Fe1 N6 C12 C13 177.8(5) . . . . ?
O1 N1 C1 C2 -173.1(6) . . . . ?
O1 N1 C1 C5 3.6(11) . . . . ?
O2 N3 C6 C7 -174.9(6) . . . . ?
O2 N3 C6 C10 4.1(11) . . . . ?
O3 N5 C11 C12 -174.5(5) . . . . ?
O3 N5 C11 C15 1.6(10) . . . . ?
N1 C1 C2 N2 1.8(11) . . . . ?
N1 C1 C2 C3 175.7(9) . . . . ?
N2 N7 C4 C3 -1.4(11) . . . . ?
N2 C2 C3 C4 -1.3(11) . . . . ?
N3 C6 C7 N4 7.7(10) . . . . ?
N3 C6 C7 C8 -170.8(10) . . . . ?
N4 N8 C9 C8 4.2(13) . . . . ?
N4 C7 C8 C9 1.5(12) . . . . ?
N5 C11 C12 N6 3.7(9) . . . . ?
N5 C11 C12 C13 178.7(8) . . . . ?
N6 N9 C14 C13 0.9(10) . . . . ?
N6 C12 C13 C14 -0.6(9) . . . . ?
N7 N2 C2 C1 175.8(7) . . . . ?
N7 N2 C2 C3 0.6(10) . . . . ?
N8 N4 C7 C6 -177.9(7) . . . . ?
N8 N4 C7 C8 0.9(10) . . . . ?
N9 N6 C12 C11 177.4(6) . . . . ?
N9 N6 C12 C13 1.2(9) . . . . ?
N10 C16 C17 C18 177.2(7) . . . . ?
N10 C16 C17 C22 0.9(8) . . . . ?
N11 C24 C25 C26 3.3(14) . . . . ?
N11 C24 C25 C30 -177.9(7) . . . . ?
N12 C24 C25 C26 -178.8(8) . . . . ?
N12 C24 C25 C30 0.1(8) . . . . ?
N13 C32 C33 C34 7.4(12) . . . . ?
N13 C32 C33 C38 -172.7(6) . . . . ?
N14 C32 C33 C34 -176.7(7) . . . . ?
N14 C32 C33 C38 3.1(7) . . . . ?
N15 C40 C41 C42 -2.2(12) . . . . ?
N15 C40 C41 C46 -179.4(6) . . . . ?
N16 C40 C41 C42 178.1(7) . . . . ?
N16 C40 C41 C46 0.9(7) . . . . ?
N17 C16 C17 C18 -0.3(12) . . . . ?
N17 C16 C17 C22 -176.5(7) . . . . ?
C1 C2 C3 C4 -175.5(10) . . . . ?
C2 N2 N7 C4 0.5(9) . . . . ?
C2 C3 C4 N7 1.6(11) . . . . ?
C5 C1 C2 N2 -174.7(8) . . . . ?
C5 C1 C2 C3 -0.8(16) . . . . ?
C6 C7 C8 C9 -179.9(10) . . . . ?
C7 N4 N8 C9 -3.0(10) . . . . ?
C7 C8 C9 N8 -3.4(13) . . . . ?
C10 C6 C7 N4 -171.4(8) . . . . ?
C10 C6 C7 C8 10.1(16) . . . . ?
C11 C12 C13 C14 -175.9(8) . . . . ?
C12 N6 N9 C14 -1.3(9) . . . . ?
C12 C13 C14 N9 -0.2(10) . . . . ?
C15 C11 C12 N6 -172.6(7) . . . . ?
C15 C11 C12 C13 2.5(14) . . . . ?
C16 N10 C23 N11 -173.7(7) . . . . ?
C16 N10 C23 C22 2.9(8) . . . . ?
C16 N17 C47 N16 6.0(11) . . . . ?
C16 N17 C47 C46 -164.9(6) . . . . ?
C16 C17 C18 C19 -177.5(7) . . . . ?
C16 C17 C22 C21 176.9(7) . . . . ?
C16 C17 C22 C23 0.8(8) . . . . ?
C17 C18 C19 C20 2.1(12) . . . . ?
C17 C22 C23 N10 -2.3(8) . . . . ?
C17 C22 C23 N11 174.6(6) . . . . ?
C18 C17 C22 C21 0.2(11) . . . . ?
C18 C17 C22 C23 -175.9(7) . . . . ?
C18 C19 C20 C21 -1.0(12) . . . . ?
C19 C20 C21 C22 -0.6(12) . . . . ?
C20 C21 C22 C17 0.9(11) . . . . ?
C20 C21 C22 C23 175.9(7) . . . . ?
C21 C22 C23 N10 -177.9(7) . . . . ?
C21 C22 C23 N11 -1.0(12) . . . . ?
C22 C17 C18 C19 -1.7(11) . . . . ?
C23 N10 C16 N17 174.9(7) . . . . ?
C23 N10 C16 C17 -2.4(8) . . . . ?
C23 N11 C24 N12 -3.3(12) . . . . ?
C23 N11 C24 C25 174.2(7) . . . . ?
C24 N11 C23 N10 4.8(11) . . . . ?
C24 N11 C23 C22 -171.5(7) . . . . ?
C24 N12 C31 N13 -175.7(6) . . . . ?
C24 N12 C31 C30 1.2(7) . . . . ?
C24 C25 C26 C27 179.4(8) . . . . ?
C24 C25 C30 C29 178.5(6) . . . . ?
C24 C25 C30 C31 0.6(8) . . . . ?
C25 C26 C27 C28 1.3(13) . . . . ?
C25 C30 C31 N12 -1.1(8) . . . . ?
C25 C30 C31 N13 175.9(6) . . . . ?
C26 C25 C30 C29 -2.5(12) . . . . ?
C26 C25 C30 C31 179.6(7) . . . . ?
C26 C27 C28 C29 -1.8(14) . . . . ?
C27 C28 C29 C30 0.0(12) . . . . ?
C28 C29 C30 C25 2.0(11) . . . . ?
C28 C29 C30 C31 179.2(8) . . . . ?
C29 C30 C31 N12 -178.6(7) . . . . ?
C29 C30 C31 N13 -1.6(12) . . . . ?
C30 C25 C26 C27 0.8(13) . . . . ?
C31 N12 C24 N11 177.0(7) . . . . ?
C31 N12 C24 C25 -0.8(8) . . . . ?
C31 N13 C32 N14 -6.0(10) . . . . ?
C31 N13 C32 C33 169.1(6) . . . . ?
C32 N13 C31 N12 7.7(10) . . . . ?
C32 N13 C31 C30 -168.8(6) . . . . ?
C32 N14 C39 N15 -176.4(6) . . . . ?
C32 N14 C39 C38 2.3(7) . . . . ?
C32 C33 C34 C35 -179.9(7) . . . . ?
C32 C33 C38 C37 177.8(6) . . . . ?
C32 C33 C38 C39 -1.6(7) . . . . ?
C33 C34 C35 C36 1.8(10) . . . . ?
C33 C38 C39 N14 -0.4(7) . . . . ?
C33 C38 C39 N15 178.5(6) . . . . ?
C34 C33 C38 C37 -2.3(10) . . . . ?
C34 C33 C38 C39 178.3(6) . . . . ?
C34 C35 C36 C37 -1.9(11) . . . . ?
C35 C36 C37 C38 -0.2(11) . . . . ?
C36 C37 C38 C33 2.2(10) . . . . ?
C36 C37 C38 C39 -178.5(7) . . . . ?
C37 C38 C39 N14 -179.7(7) . . . . ?
C37 C38 C39 N15 -0.9(11) . . . . ?
C38 C33 C34 C35 0.3(10) . . . . ?
C39 N14 C32 N13 172.2(6) . . . . ?
C39 N14 C32 C33 -3.4(7) . . . . ?
C39 N15 C40 N16 -6.9(10) . . . . ?
C39 N15 C40 C41 173.5(6) . . . . ?
C40 N15 C39 N14 2.5(11) . . . . ?
C40 N15 C39 C38 -176.1(6) . . . . ?
C40 N16 C47 N17 -167.9(7) . . . . ?
C40 N16 C47 C46 3.9(7) . . . . ?
C40 C41 C42 C43 -176.7(7) . . . . ?
C40 C41 C46 C45 177.4(6) . . . . ?
C40 C41 C46 C47 1.4(7) . . . . ?
C41 C42 C43 C44 -0.5(11) . . . . ?
C41 C46 C47 N16 -3.4(8) . . . . ?
C41 C46 C47 N17 169.0(6) . . . . ?
C42 C41 C46 C45 -0.2(10) . . . . ?
C42 C41 C46 C47 -176.1(6) . . . . ?
C42 C43 C44 C45 0.8(12) . . . . ?
C43 C44 C45 C46 -0.8(11) . . . . ?
C44 C45 C46 C41 0.5(10) . . . . ?
C44 C45 C46 C47 175.2(7) . . . . ?
C45 C46 C47 N16 -178.6(7) . . . . ?
C45 C46 C47 N17 -6.3(12) . . . . ?
C46 C41 C42 C43 0.2(10) . . . . ?
C47 N16 C40 N15 177.3(6) . . . . ?
C47 N16 C40 C41 -3.0(7) . . . . ?
C47 N17 C16 N10 -9.0(11) . . . . ?
C47 N17 C16 C17 168.0(7) . . . . ?
Zr1A O1A N1A Fe1A -48.3(6) . . . . ?
Zr1A O1A N1A C1A 122.1(6) . . . . ?
Zr1A O2A N3A Fe1A -41.8(7) . . . . ?
Zr1A O2A N3A C6A 133.8(6) . . . . ?
Zr1A O3A N5A Fe1A -48.1(6) . . . . ?
Zr1A O3A N5A C11A 124.9(6) . . . . ?
Zr1A N10A C16A N17A -29.9(10) . . . . ?
Zr1A N10A C16A C17A 154.7(5) . . . . ?
Zr1A N10A C23A N11A 27.2(10) . . . . ?
Zr1A N10A C23A C22A -154.1(4) . . . . ?
Zr1A N12A C24A N11A -30.4(10) . . . . ?
Zr1A N12A C24A C25A 153.5(4) . . . . ?
Zr1A N12A C31A N13A 28.0(9) . . . . ?
Zr1A N12A C31A C30A -153.4(4) . . . . ?
Zr1A N14A C32A N13A -30.6(9) . . . . ?
Zr1A N14A C32A C33A 151.0(4) . . . . ?
Zr1A N14A C39A N15A 33.8(9) . . . . ?
Zr1A N14A C39A C38A -150.2(4) . . . . ?
Zr1A N16A C40A N15A -25.9(10) . . . . ?
Zr1A N16A C40A C41A 156.9(5) . . . . ?
Zr1A N16A C47A N17A 28.4(10) . . . . ?
Zr1A N16A C47A C46A -156.1(5) . . . . ?
Fe1A N1A C1A C2A -2.9(9) . . . . ?
Fe1A N1A C1A C5A 172.0(7) . . . . ?
Fe1A N2A N7A C4A -179.2(8) . . . . ?
Fe1A N2A C2A C1A -3.6(10) . . . . ?
Fe1A N2A C2A C3A -178.6(6) . . . . ?
Fe1A N3A C6A C7A 3.3(9) . . . . ?
Fe1A N3A C6A C10A 175.7(7) . . . . ?
Fe1A N4A N8A C9A -167.3(9) . . . . ?
Fe1A N4A C7A C6A -8.8(10) . . . . ?
Fe1A N4A C7A C8A 169.8(7) . . . . ?
Fe1A N5A C11A C12A 0.5(9) . . . . ?
Fe1A N5A C11A C15A 176.1(6) . . . . ?
Fe1A N6A N9A C14A -178.5(7) . . . . ?
Fe1A N6A C12A C11A -4.8(9) . . . . ?
Fe1A N6A C12A C13A 178.7(6) . . . . ?
O1A N1A C1A C2A -173.6(6) . . . . ?
O1A N1A C1A C5A 1.3(12) . . . . ?
O2A N3A C6A C7A -172.4(6) . . . . ?
O2A N3A C6A C10A 0.0(12) . . . . ?
O3A N5A C11A C12A -172.7(6) . . . . ?
O3A N5A C11A C15A 2.9(12) . . . . ?
N1A C1A C2A N2A 4.1(11) . . . . ?
N1A C1A C2A C3A 177.6(10) . . . . ?
N2A N7A C4A C3A -0.8(12) . . . . ?
N2A C2A C3A C4A -3.3(12) . . . . ?
N3A C6A C7A N4A 3.7(11) . . . . ?
N3A C6A C7A C8A -174.5(10) . . . . ?
N4A N8A C9A C8A -0.9(16) . . . . ?
N4A C7A C8A C9A 2.0(13) . . . . ?
N5A C11A C12A N6A 2.8(11) . . . . ?
N5A C11A C12A C13A 177.9(10) . . . . ?
N6A N9A C14A C13A 0.2(11) . . . . ?
N6A C12A C13A C14A 0.3(11) . . . . ?
N7A N2A C2A C1A 177.8(7) . . . . ?
N7A N2A C2A C3A 2.8(10) . . . . ?
N8A N4A C7A C6A 178.7(8) . . . . ?
N8A N4A C7A C8A -2.6(12) . . . . ?
N9A N6A C12A C11A 176.3(7) . . . . ?
N9A N6A C12A C13A -0.2(10) . . . . ?
N10A C16A C17A C18A -179.6(7) . . . . ?
N10A C16A C17A C22A -0.2(8) . . . . ?
N11A C24A C25A C26A 2.3(13) . . . . ?
N11A C24A C25A C30A -173.9(7) . . . . ?
N12A C24A C25A C26A 178.8(8) . . . . ?
N12A C24A C25A C30A 2.6(8) . . . . ?
N13A C32A C33A C34A 2.9(11) . . . . ?
N13A C32A C33A C38A -176.9(6) . . . . ?
N14A C32A C33A C34A -178.5(7) . . . . ?
N14A C32A C33A C38A 1.7(7) . . . . ?
N15A C40A C41A C42A 0.7(13) . . . . ?
N15A C40A C41A C46A -177.4(7) . . . . ?
N16A C40A C41A C42A 178.1(8) . . . . ?
N16A C40A C41A C46A -0.1(8) . . . . ?
N17A C16A C17A C18A 4.8(13) . . . . ?
N17A C16A C17A C22A -175.7(7) . . . . ?
C1A C2A C3A C4A -177.0(10) . . . . ?
C2A N2A N7A C4A -1.3(11) . . . . ?
C2A C3A C4A N7A 2.4(12) . . . . ?
C5A C1A C2A N2A -170.8(8) . . . . ?
C5A C1A C2A C3A 2.7(17) . . . . ?
C6A C7A C8A C9A -179.7(11) . . . . ?
C7A N4A N8A C9A 2.1(13) . . . . ?
C7A C8A C9A N8A -0.6(15) . . . . ?
C10A C6A C7A N4A -168.9(8) . . . . ?
C10A C6A C7A C8A 12.9(16) . . . . ?
C11A C12A C13A C14A -174.9(10) . . . . ?
C12A N6A N9A C14A 0.0(10) . . . . ?
C12A C13A C14A N9A -0.3(11) . . . . ?
C15A C11A C12A N6A -173.0(7) . . . . ?
C15A C11A C12A C13A 2.1(16) . . . . ?
C16A N10A C23A N11A -176.9(7) . . . . ?
C16A N10A C23A C22A 1.8(8) . . . . ?
C16A N17A C47A N16A 4.5(12) . . . . ?
C16A N17A C47A C46A -170.6(7) . . . . ?
C16A C17A C18A C19A -178.7(7) . . . . ?
C16A C17A C22A C21A 178.6(6) . . . . ?
C16A C17A C22A C23A 1.2(8) . . . . ?
C17A C18A C19A C20A -1.8(12) . . . . ?
C17A C22A C23A N10A -2.0(8) . . . . ?
C17A C22A C23A N11A 176.8(7) . . . . ?
C18A C17A C22A C21A -1.9(11) . . . . ?
C18A C17A C22A C23A -179.2(7) . . . . ?
C18A C19A C20A C21A 1.6(12) . . . . ?
C19A C20A C21A C22A -1.3(11) . . . . ?
C20A C21A C22A C17A 1.4(10) . . . . ?
C20A C21A C22A C23A 178.2(7) . . . . ?
C21A C22A C23A N10A -179.1(7) . . . . ?
C21A C22A C23A N11A -0.3(12) . . . . ?
C22A C17A C18A C19A 1.9(11) . . . . ?
C23A N10A C16A N17A 174.3(7) . . . . ?
C23A N10A C16A C17A -1.1(8) . . . . ?
C23A N11A C24A N12A -6.3(12) . . . . ?
C23A N11A C24A C25A 169.4(7) . . . . ?
C24A N11A C23A N10A 8.4(11) . . . . ?
C24A N11A C23A C22A -170.1(7) . . . . ?
C24A N12A C31A N13A -177.2(7) . . . . ?
C24A N12A C31A C30A 1.4(8) . . . . ?
C24A C25A C26A C27A -174.5(7) . . . . ?
C24A C25A C30A C29A 175.5(6) . . . . ?
C24A C25A C30A C31A -1.7(8) . . . . ?
C25A C26A C27A C28A -1.5(11) . . . . ?
C25A C30A C31A N12A 0.2(8) . . . . ?
C25A C30A C31A N13A 178.9(6) . . . . ?
C26A C25A C30A C29A -1.2(11) . . . . ?
C26A C25A C30A C31A -178.3(7) . . . . ?
C26A C27A C28A C29A 1.9(12) . . . . ?
C27A C28A C29A C30A -1.9(11) . . . . ?
C28A C29A C30A C25A 1.5(10) . . . . ?
C28A C29A C30A C31A 177.8(7) . . . . ?
C29A C30A C31A N12A -176.4(7) . . . . ?
C29A C30A C31A N13A 2.2(12) . . . . ?
C30A C25A C26A C27A 1.1(11) . . . . ?
C31A N12A C24A N11A 173.7(7) . . . . ?
C31A N12A C24A C25A -2.5(8) . . . . ?
C31A N13A C32A N14A -3.0(11) . . . . ?
C31A N13A C32A C33A 175.4(6) . . . . ?
C32A N13A C31A N12A 4.6(11) . . . . ?
C32A N13A C31A C30A -173.9(6) . . . . ?
C32A N14A C39A N15A -171.2(7) . . . . ?
C32A N14A C39A C38A 4.9(8) . . . . ?
C32A C33A C34A C35A 176.9(7) . . . . ?
C32A C33A C38A C37A 180.0(6) . . . . ?
C32A C33A C38A C39A 1.2(7) . . . . ?
C33A C34A C35A C36A 3.0(10) . . . . ?
C33A C38A C39A N14A -3.8(8) . . . . ?
C33A C38A C39A N15A 172.5(6) . . . . ?
C34A C33A C38A C37A 0.2(10) . . . . ?
C34A C33A C38A C39A -178.6(6) . . . . ?
C34A C35A C36A C37A 0.6(10) . . . . ?
C35A C36A C37A C38A -3.9(10) . . . . ?
C36A C37A C38A C33A 3.5(10) . . . . ?
C36A C37A C38A C39A -178.2(7) . . . . ?
C37A C38A C39A N14A 177.7(7) . . . . ?
C37A C38A C39A N15A -6.0(12) . . . . ?
C38A C33A C34A C35A -3.3(10) . . . . ?
C39A N14A C32A N13A 174.4(7) . . . . ?
C39A N14A C32A C33A -4.1(7) . . . . ?
C39A N15A C40A N16A -5.7(12) . . . . ?
C39A N15A C40A C41A 171.2(7) . . . . ?
C40A N15A C39A N14A 1.5(11) . . . . ?
C40A N15A C39A C38A -174.1(7) . . . . ?
C40A N16A C47A N17A -173.5(7) . . . . ?
C40A N16A C47A C46A 2.1(8) . . . . ?
C40A C41A C42A C43A -179.8(8) . . . . ?
C40A C41A C46A C45A -178.5(7) . . . . ?
C40A C41A C46A C47A 1.3(8) . . . . ?
C41A C42A C43A C44A -1.9(12) . . . . ?
C41A C46A C47A N16A -2.1(9) . . . . ?
C41A C46A C47A N17A 173.8(7) . . . . ?
C42A C41A C46A C45A 3.1(12) . . . . ?
C42A C41A C46A C47A -177.1(7) . . . . ?
C42A C43A C44A C45A 4.6(14) . . . . ?
C43A C44A C45A C46A -3.4(13) . . . . ?
C44A C45A C46A C41A -0.4(13) . . . . ?
C44A C45A C46A C47A 179.9(8) . . . . ?
C45A C46A C47A N16A 177.6(9) . . . . ?
C45A C46A C47A N17A -6.4(14) . . . . ?
C46A C41A C42A C43A -1.9(12) . . . . ?
C47A N16A C40A N15A 175.9(7) . . . . ?
C47A N16A C40A C41A -1.3(8) . . . . ?
C47A N17A C16A N10A -3.8(12) . . . . ?
C47A N17A C16A C17A 170.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.772 -0.500 0.000 1299.5 473.4 '8 CHCl3'

_olex2_submission_special_instructions 'No special instructions were received'
