# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2162539'
loop_
_audit_author_name
_audit_author_address
'Anna V. Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C25 H32 B Fe N6 O7'
_chemical_formula_sum            'C25 H32 B Fe N6 O7'
_chemical_formula_weight         595.22
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.5430(6)
_cell_length_b                   18.7340(14)
_cell_length_c                   13.9340(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.458(2)
_cell_angle_gamma                90
_cell_volume                     2595.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.1611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1697 before and 0.0997 after correction.
The Ratio of minimum to maximum transmission is 0.2159.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.1109
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36905
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.174
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3281
_reflns_number_total             6410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.101
_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)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1263
_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 O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C10)
Uanis(O7) = Uanis(C25)
3.a Riding coordinates:
 O2(H2), O4(H4), O6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Fe1 Fe 0.69433(5) 0.59475(3) 0.30562(3) 0.04012(15) Uani 1 1 d . . . . .
O1 O 0.4887(2) 0.59366(12) 0.40239(15) 0.0396(5) Uani 1 1 d . . . . .
O2 O 0.6232(3) 0.59827(16) 0.07764(17) 0.0646(7) Uani 1 1 d . . . . .
H2 H 0.7058 0.6037 0.1125 0.097 Uiso 1 1 d R . . . .
O3 O 0.6355(2) 0.69916(12) 0.44017(17) 0.0445(6) Uani 1 1 d . . . . .
O4 O 0.8748(3) 0.62181(16) 0.1897(2) 0.0752(9) Uani 1 1 d . . . . .
H4 H 0.8536 0.5783 0.1928 0.113 Uiso 1 1 d R . . . .
O5 O 0.7183(2) 0.58453(12) 0.51974(15) 0.0445(6) Uani 1 1 d . . . . .
O6 O 0.8172(3) 0.48781(15) 0.20620(18) 0.0679(8) Uani 1 1 d . . . . .
H6 H 0.7678 0.5200 0.1692 0.102 Uiso 1 1 d R . . . .
O7 O 0.3255(4) 0.7361(2) 0.8241(3) 0.1072(12) Uani 1 1 d . . . . .
N1 N 0.5169(3) 0.58470(14) 0.31351(18) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.5821(3) 0.59392(15) 0.16259(19) 0.0448(7) Uani 1 1 d . . . . .
N3 N 0.6967(3) 0.68557(15) 0.36855(19) 0.0393(6) Uani 1 1 d . . . . .
N4 N 0.8269(3) 0.64661(18) 0.2637(2) 0.0517(8) Uani 1 1 d . . . . .
N5 N 0.7521(3) 0.55559(16) 0.44099(19) 0.0406(7) Uani 1 1 d . . . . .
N6 N 0.7796(3) 0.50570(16) 0.2894(2) 0.0463(7) Uani 1 1 d . . . . .
C1 C 0.4139(3) 0.58028(17) 0.2304(2) 0.0403(8) Uani 1 1 d . . . . .
C2 C 0.4538(4) 0.58067(17) 0.1410(2) 0.0426(8) Uani 1 1 d . . . . .
C3 C 0.3530(4) 0.5718(2) 0.0371(3) 0.0590(11) Uani 1 1 d . . . . .
H3A H 0.3866 0.5375 -0.0007 0.071 Uiso 1 1 calc R . . . .
H3B H 0.3411 0.6170 0.0013 0.071 Uiso 1 1 calc R . . . .
C4 C 0.2197(4) 0.5468(3) 0.0413(3) 0.0768(14) Uani 1 1 d . . . . .
H4A H 0.1526 0.5509 -0.0259 0.092 Uiso 1 1 calc R . . . .
H4B H 0.2264 0.4968 0.0607 0.092 Uiso 1 1 calc R . . . .
C5 C 0.1751(4) 0.5888(3) 0.1151(3) 0.0818(15) Uani 1 1 d . . . . .
H5A H 0.0856 0.5735 0.1111 0.098 Uiso 1 1 calc R . . . .
H5B H 0.1703 0.6389 0.0966 0.098 Uiso 1 1 calc R . . . .
C6 C 0.2709(3) 0.5799(2) 0.2248(3) 0.0581(11) Uani 1 1 d . . . . .
H6A H 0.2559 0.6183 0.2664 0.070 Uiso 1 1 calc R . . . .
H6B H 0.2513 0.5352 0.2521 0.070 Uiso 1 1 calc R . . . .
C7 C 0.7786(3) 0.73427(19) 0.3591(2) 0.0429(8) Uani 1 1 d . . . . .
C8 C 0.8468(3) 0.7131(2) 0.2897(3) 0.0481(9) Uani 1 1 d . . . . .
C9 C 0.9333(4) 0.7635(2) 0.2557(3) 0.0650(12) Uani 1 1 d . . . . .
H9A H 0.8815 0.7847 0.1911 0.078 Uiso 1 1 calc R . . . .
H9B H 1.0084 0.7378 0.2466 0.078 Uiso 1 1 calc R . . . .
C10 C 0.9848(5) 0.8210(3) 0.3343(4) 0.0879(11) Uani 1 1 d . . . . .
H10A H 1.0521 0.8005 0.3935 0.106 Uiso 1 1 calc R . . . .
H10B H 1.0285 0.8574 0.3069 0.106 Uiso 1 1 calc R . . . .
C11 C 0.8810(5) 0.8545(3) 0.3663(4) 0.0879(11) Uani 1 1 d . . . . .
H11A H 0.8166 0.8771 0.3076 0.106 Uiso 1 1 calc R . . . .
H11B H 0.9223 0.8917 0.4151 0.106 Uiso 1 1 calc R . . . .
C12 C 0.8054(4) 0.80411(19) 0.4140(3) 0.0506(9) Uani 1 1 d . . . . .
H12A H 0.8581 0.7961 0.4849 0.061 Uiso 1 1 calc R . . . .
H12B H 0.7207 0.8258 0.4115 0.061 Uiso 1 1 calc R . . . .
C13 C 0.8001(3) 0.49038(19) 0.4561(2) 0.0408(8) Uani 1 1 d . . . . .
C14 C 0.8265(3) 0.46397(19) 0.3679(3) 0.0452(8) Uani 1 1 d . . . . .
C15 C 0.9026(4) 0.3960(2) 0.3715(3) 0.0551(10) Uani 1 1 d . . . . .
H15A H 0.8506 0.3653 0.3164 0.066 Uiso 1 1 calc R . . . .
H15B H 0.9866 0.4069 0.3605 0.066 Uiso 1 1 calc R . . . .
C16 C 0.9328(5) 0.3563(3) 0.4697(3) 0.0803(14) Uani 1 1 d . . . . .
H16A H 0.9276 0.3056 0.4547 0.096 Uiso 1 1 calc R . . . .
H16B H 1.0249 0.3667 0.5111 0.096 Uiso 1 1 calc R . . . .
C17 C 0.8486(5) 0.3708(3) 0.5293(4) 0.0943(17) Uani 1 1 d . . . . .
H17A H 0.8890 0.3482 0.5951 0.113 Uiso 1 1 calc R . . . .
H17B H 0.7628 0.3475 0.4966 0.113 Uiso 1 1 calc R . . . .
C18 C 0.8206(4) 0.4471(2) 0.5477(3) 0.0485(9) Uani 1 1 d . . . . .
H18A H 0.7409 0.4496 0.5676 0.058 Uiso 1 1 calc R . . . .
H18B H 0.8956 0.4662 0.6030 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5476(3) 0.65039(17) 0.5747(2) 0.0349(7) Uani 1 1 d . . . . .
C20 C 0.5338(3) 0.5960(2) 0.6379(3) 0.0488(8) Uani 1 1 d . . . . .
H20 H 0.5565 0.5496 0.6263 0.059 Uiso 1 1 calc R . . . .
C21 C 0.4869(4) 0.6092(2) 0.7183(3) 0.0556(10) Uani 1 1 d . . . . .
H21 H 0.4820 0.5721 0.7613 0.067 Uiso 1 1 calc R . . . .
C22 C 0.4474(3) 0.6774(2) 0.7349(2) 0.0495(9) Uani 1 1 d . . . . .
C23 C 0.4599(4) 0.7313(2) 0.6723(3) 0.0552(10) Uani 1 1 d . . . . .
H23 H 0.4345 0.7774 0.6826 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5100(4) 0.71811(19) 0.5937(3) 0.0487(9) Uani 1 1 d . . . . .
H24 H 0.5184 0.7558 0.5528 0.058 Uiso 1 1 calc R . . . .
C25 C 0.3894(5) 0.6874(4) 0.8160(4) 0.1072(12) Uani 1 1 d . . . . .
H25 H 0.4049 0.6518 0.8651 0.129 Uiso 1 1 calc R . . . .
B1 B 0.5981(4) 0.6323(2) 0.4819(3) 0.0369(8) 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
Fe1 N1 1.920(3) . ?
Fe1 N2 1.950(3) . ?
Fe1 N3 1.910(3) . ?
Fe1 N4 1.946(3) . ?
Fe1 N5 1.924(3) . ?
Fe1 N6 1.944(3) . ?
O1 N1 1.377(3) . ?
O1 B1 1.493(4) . ?
O2 H2 0.8500 . ?
O2 H2 0.8500 . ?
O2 N2 1.392(3) . ?
O3 N3 1.380(3) . ?
O3 B1 1.489(4) . ?
O4 H4 0.8499 . ?
O4 H4 0.8499 . ?
O4 N4 1.371(3) . ?
O5 N5 1.373(3) . ?
O5 B1 1.497(4) . ?
O6 H6 0.8499 . ?
O6 H6 0.8499 . ?
O6 N6 1.385(3) . ?
O7 C25 1.161(6) . ?
N1 C1 1.300(4) . ?
N2 C2 1.307(4) . ?
N3 C7 1.293(4) . ?
N4 C8 1.295(4) . ?
N5 C13 1.312(4) . ?
N6 C14 1.301(4) . ?
C1 C2 1.441(4) . ?
C1 C6 1.484(5) . ?
C2 C3 1.492(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.501(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.489(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.535(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.439(5) . ?
C7 C12 1.495(5) . ?
C8 C9 1.496(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.454(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.524(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.436(4) . ?
C13 C18 1.466(4) . ?
C14 C15 1.497(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.495(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.429(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.500(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.386(4) . ?
C19 C24 1.381(4) . ?
C19 B1 1.589(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(5) . ?
C22 C23 1.369(5) . ?
C22 C25 1.466(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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
N1 Fe1 N2 77.67(11) . . ?
N1 Fe1 N4 151.38(12) . . ?
N1 Fe1 N5 84.43(11) . . ?
N1 Fe1 N6 114.82(12) . . ?
N3 Fe1 N1 85.69(11) . . ?
N3 Fe1 N2 112.76(12) . . ?
N3 Fe1 N4 78.03(12) . . ?
N3 Fe1 N5 86.46(11) . . ?
N3 Fe1 N6 151.91(12) . . ?
N4 Fe1 N2 87.08(12) . . ?
N5 Fe1 N2 152.29(12) . . ?
N5 Fe1 N4 117.41(12) . . ?
N5 Fe1 N6 77.25(12) . . ?
N6 Fe1 N2 91.19(12) . . ?
N6 Fe1 N4 89.26(13) . . ?
N1 O1 B1 112.4(2) . . ?
H2 O2 H2 0.0 . . ?
H2 O2 N2 94.1 . . ?
N2 O2 H2 94.1 . . ?
N3 O3 B1 112.1(2) . . ?
H4 O4 H4 0.0 . . ?
H4 O4 N4 96.7 . . ?
N4 O4 H4 96.7 . . ?
N5 O5 B1 111.7(2) . . ?
H6 O6 H6 0.0 . . ?
H6 O6 N6 92.7 . . ?
N6 O6 H6 92.7 . . ?
O1 N1 Fe1 123.11(19) . . ?
C1 N1 Fe1 119.7(2) . . ?
C1 N1 O1 116.3(3) . . ?
O2 N2 Fe1 127.9(2) . . ?
C2 N2 Fe1 117.8(2) . . ?
C2 N2 O2 114.0(3) . . ?
O3 N3 Fe1 123.95(19) . . ?
C7 N3 Fe1 119.2(2) . . ?
C7 N3 O3 115.6(3) . . ?
O4 N4 Fe1 122.5(2) . . ?
C8 N4 Fe1 117.4(2) . . ?
C8 N4 O4 118.1(3) . . ?
O5 N5 Fe1 123.4(2) . . ?
C13 N5 Fe1 119.4(2) . . ?
C13 N5 O5 115.4(3) . . ?
O6 N6 Fe1 125.3(2) . . ?
C14 N6 Fe1 118.6(2) . . ?
C14 N6 O6 115.0(3) . . ?
N1 C1 C2 111.9(3) . . ?
N1 C1 C6 125.4(3) . . ?
C2 C1 C6 122.6(3) . . ?
N2 C2 C1 112.3(3) . . ?
N2 C2 C3 126.3(3) . . ?
C1 C2 C3 121.3(3) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.8(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.1(4) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C4 C5 C6 112.0(4) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C1 C6 C5 111.8(3) . . ?
C1 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C8 112.0(3) . . ?
N3 C7 C12 125.7(3) . . ?
C8 C7 C12 122.3(3) . . ?
N4 C8 C7 112.6(3) . . ?
N4 C8 C9 125.2(3) . . ?
C7 C8 C9 122.2(3) . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 C10 109.4(3) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.0(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 108.5 . . ?
C10 C11 H11B 108.5 . . ?
C10 C11 C12 115.1(4) . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C7 C12 C11 110.8(3) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
N5 C13 C14 111.0(3) . . ?
N5 C13 C18 126.3(3) . . ?
C14 C13 C18 122.7(3) . . ?
N6 C14 C13 112.6(3) . . ?
N6 C14 C15 126.1(3) . . ?
C13 C14 C15 121.2(3) . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.7(3) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.1 . . ?
C15 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C17 C16 C15 117.0(4) . . ?
C17 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
C16 C17 H17A 107.7 . . ?
C16 C17 H17B 107.7 . . ?
C16 C17 C18 118.4(4) . . ?
H17A C17 H17B 107.1 . . ?
C18 C17 H17A 107.7 . . ?
C18 C17 H17B 107.7 . . ?
C13 C18 C17 111.0(3) . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 B1 119.7(3) . . ?
C24 C19 C20 117.1(3) . . ?
C24 C19 B1 123.2(3) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.6(3) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C25 118.2(4) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C25 123.4(4) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 121.6(3) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O7 C25 C22 125.5(6) . . ?
O7 C25 H25 117.3 . . ?
C22 C25 H25 117.3 . . ?
O1 B1 O5 109.0(3) . . ?
O1 B1 C19 108.8(3) . . ?
O3 B1 O1 111.0(3) . . ?
O3 B1 O5 109.7(3) . . ?
O3 B1 C19 110.0(3) . . ?
O5 B1 C19 108.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2 : hexane'
####################################################################### 
# 
# 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_sd207_chcl3
_database_code_depnum_ccdc_archive 'CCDC 2162540'
loop_
_audit_author_name
_audit_author_address
'Anna V. Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C57 H45 B Fe N14 O7 Zr, 3.5(C H Cl3)'
_chemical_formula_sum            'C60.50 H48.50 B Cl10.50 Fe N14 O7 Zr'
_chemical_formula_weight         1613.74
_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 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0020 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3680 1.0610 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -1.6180 0.7240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.398(3)
_cell_length_b                   15.250(3)
_cell_length_c                   17.404(4)
_cell_angle_alpha                111.16(3)
_cell_angle_beta                 94.87(3)
_cell_angle_gamma                92.81(3)
_cell_volume                     3292.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    846
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      4.01
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45507
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.865
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80246
_diffrn_source                   synchrotron
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11559
_reflns_number_total             14133
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.818
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.0163(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         14133
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl1A-C0AA = Cl5A-C0AA = Cl10-C0AA
 1.78 with sigma of 0.005
 C10-C11
 1.5 with sigma of 0.02
 Cl1A-Cl10
 2.9 with sigma of 0.005
 Cl10-Cl5A
 2.9 with sigma of 0.005
 Cl5A-Cl1A
 2.9 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(C0) = Uiso(C11)
Uiso(C10) = Uiso(C5AA)
Uanis(O7B) = Uanis(O7A)
4. Others
 Fixed Sof: H3AA(0.5) H3AB(0.5) H3BC(0.5) H3BD(0.5) H6AA(0.5) H6AB(0.5)
 H6BC(0.5) H6BD(0.5) H9AA(0.5) H9AB(0.5) H9BC(0.5) H9BD(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) H12D(0.5) H25(0.75) H25A(0.25) C0(0.5) H0A(0.5) H0B(0.5)
 C2AA(0.5) H2AA(0.5) H2AB(0.5) C3AA(0.5) H3AC(0.5) H3AD(0.5) C5AA(0.5)
 H5AA(0.5) H5AB(0.5) O7A(0.75) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5)
 H5B(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5) H11B(0.5) Cl1(0.25)
 Cl11(0.25) Cl12(0.25) C4S(0.25) H4S(0.25) Cl1A(0.25) Cl5A(0.25) Cl10(0.25)
 C0AA(0.25) H0AA(0.25) O7B(0.25)
5.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S), C0AA(H0AA)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3AA,H3AB), C3(H3BC,H3BD), C6(H6AA,H6AB), C6(H6BC,H6BD), C9(H9AA,H9AB),
 C9(H9BC,H9BD), C12(H12A,H12B), C12(H12C,H12D), C15(H15A,H15B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C0(H0A,H0B), C2AA(H2AA,H2AB), C3AA(H3AC,H3AD),
 C5AA(H5AA,H5AB), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C25(H25A), C29(H29),
 C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40), C45(H45),
  C46(H46), C47(H47), C48(H48), C53(H53), C54(H54), C55(H55), C56(H56)
;
_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 0.60287(3) 0.67373(4) 0.17759(3) 0.03744(16) Uani 1 1 d . . . . .
Fe1 Fe 0.82547(5) 0.75335(5) 0.34552(4) 0.03408(19) Uani 1 1 d . . . . .
O1 O 1.0235(3) 0.8535(3) 0.41196(19) 0.0367(8) Uani 1 1 d . . . . .
O2 O 0.7594(2) 0.6593(3) 0.16866(19) 0.0381(8) Uani 1 1 d . . . . .
O3 O 0.9868(3) 0.7129(3) 0.4471(2) 0.0376(8) Uani 1 1 d . . . . .
O4 O 0.6360(3) 0.6362(3) 0.2828(2) 0.0382(8) Uani 1 1 d . . . . .
O5 O 0.9066(2) 0.8585(3) 0.51541(19) 0.0367(8) Uani 1 1 d . . . . .
O6 O 0.6530(3) 0.8090(3) 0.2619(2) 0.0381(8) Uani 1 1 d . . . . .
N1 N 0.9531(3) 0.8127(3) 0.3430(2) 0.0355(9) Uani 1 1 d . . . . .
N2 N 0.8324(3) 0.7120(3) 0.2283(2) 0.0352(9) Uani 1 1 d . . . . .
N3 N 0.8972(3) 0.6805(3) 0.3959(2) 0.0372(10) Uani 1 1 d . . . . .
N4 N 0.7278(3) 0.6501(3) 0.3259(2) 0.0379(10) Uani 1 1 d . . . . .
N5 N 0.8280(3) 0.8444(3) 0.4547(2) 0.0362(9) Uani 1 1 d . . . . .
N6 N 0.7171(3) 0.8264(3) 0.3318(2) 0.0365(10) Uani 1 1 d . . . . .
N7 N 0.6218(3) 0.6610(3) 0.0465(2) 0.0401(10) Uani 1 1 d . . . . .
N8 N 0.6859(3) 0.5056(4) -0.0065(3) 0.0460(12) Uani 1 1 d . . . . .
N9 N 0.5827(3) 0.5171(3) 0.1043(3) 0.0414(11) Uani 1 1 d . . . . .
N10 N 0.4830(3) 0.4661(4) 0.1930(3) 0.0460(11) Uani 1 1 d . . . . .
N11 N 0.4544(3) 0.6282(3) 0.2079(3) 0.0399(10) Uani 1 1 d . . . . .
N12 N 0.3736(3) 0.7746(4) 0.2470(3) 0.0435(11) Uani 1 1 d . . . . .
N13 N 0.4964(3) 0.7719(3) 0.1513(3) 0.0400(10) Uani 1 1 d . . . . .
N14 N 0.5913(3) 0.8204(4) 0.0583(3) 0.0457(11) Uani 1 1 d . . . . .
C1 C 0.9834(4) 0.8031(4) 0.2704(3) 0.0366(11) Uani 1 1 d . . . . .
C2 C 0.9089(4) 0.7483(4) 0.2033(3) 0.0376(11) Uani 1 1 d . . . . .
C3 C 0.9200(4) 0.7336(5) 0.1144(3) 0.0470(14) Uani 1 1 d . . . . .
H3AA H 0.8826 0.7796 0.0979 0.056 Uiso 0.5 1 calc R . P A 1
H3AB H 0.8921 0.6692 0.0780 0.056 Uiso 0.5 1 calc R . P A 1
H3BC H 0.8601 0.7539 0.0901 0.056 Uiso 0.5 1 calc R . P B 2
H3BD H 0.9238 0.6656 0.0827 0.056 Uiso 0.5 1 calc R . P B 2
C6 C 1.0839(4) 0.8391(5) 0.2573(3) 0.0449(13) Uani 1 1 d . . . . .
H6AA H 1.1350 0.7961 0.2622 0.054 Uiso 0.5 1 calc R . P C 1
H6AB H 1.1039 0.9023 0.3002 0.054 Uiso 0.5 1 calc R . P C 1
H6BC H 1.1373 0.8218 0.2908 0.054 Uiso 0.5 1 calc R . P D 2
H6BD H 1.0878 0.9087 0.2759 0.054 Uiso 0.5 1 calc R . P D 2
C7 C 0.8529(4) 0.6026(4) 0.3967(3) 0.0383(12) Uani 1 1 d . . . . .
C8 C 0.7533(4) 0.5825(4) 0.3517(3) 0.0390(12) Uani 1 1 d . . . . .
C9 C 0.6883(4) 0.4952(4) 0.3407(3) 0.0462(13) Uani 1 1 d . . . . .
H9AA H 0.6832 0.4518 0.2821 0.055 Uiso 0.5 1 calc R . P E 1
H9AB H 0.6198 0.5123 0.3542 0.055 Uiso 0.5 1 calc R . P E 1
H9BC H 0.6982 0.4445 0.2879 0.055 Uiso 0.5 1 calc R . P F 2
H9BD H 0.6167 0.5083 0.3390 0.055 Uiso 0.5 1 calc R . P F 2
C12 C 0.8952(4) 0.5435(4) 0.4413(3) 0.0448(13) Uani 1 1 d . . . . .
H12A H 0.8929 0.5759 0.5016 0.054 Uiso 0.5 1 calc R . P G 1
H12B H 0.9664 0.5351 0.4313 0.054 Uiso 0.5 1 calc R . P G 1
H12C H 0.9598 0.5222 0.4206 0.054 Uiso 0.5 1 calc R . P H 2
H12D H 0.9089 0.5822 0.5012 0.054 Uiso 0.5 1 calc R . P H 2
C13 C 0.7636(4) 0.9077(4) 0.4706(3) 0.0354(11) Uani 1 1 d . . . . .
C14 C 0.6943(4) 0.8948(4) 0.3987(3) 0.0372(11) Uani 1 1 d . . . . .
C15 C 0.6091(4) 0.9545(4) 0.4012(3) 0.0397(12) Uani 1 1 d . . . . .
H15A H 0.5460 0.9200 0.4044 0.048 Uiso 1 1 calc R . . . .
H15B H 0.6013 0.9686 0.3499 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6287(4) 1.0472(4) 0.4771(3) 0.0437(13) Uani 1 1 d . . . . .
H16A H 0.6814 1.0884 0.4672 0.052 Uiso 1 1 calc R . . . .
H16B H 0.5665 1.0805 0.4844 0.052 Uiso 1 1 calc R . . . .
C17 C 0.6617(4) 1.0301(4) 0.5557(3) 0.0437(13) Uani 1 1 d . . . . .
H17A H 0.6104 0.9866 0.5644 0.052 Uiso 1 1 calc R . . . .
H17B H 0.6669 1.0906 0.6037 0.052 Uiso 1 1 calc R . . . .
C18 C 0.7635(4) 0.9876(4) 0.5511(3) 0.0391(12) Uani 1 1 d . . . . .
H18A H 0.8178 1.0366 0.5568 0.047 Uiso 1 1 calc R . . . .
H18B H 0.7764 0.9648 0.5973 0.047 Uiso 1 1 calc R . . . .
C19 C 1.0853(4) 0.8564(4) 0.5559(3) 0.0368(11) Uani 1 1 d . . . . .
C20 C 1.0972(4) 0.9528(4) 0.6064(3) 0.0397(12) Uani 1 1 d . . . . .
H20 H 1.0602 0.9959 0.5900 0.048 Uiso 1 1 calc R . . . .
C21 C 1.1620(4) 0.9867(4) 0.6796(3) 0.0453(13) Uani 1 1 d . . . . .
H21 H 1.1686 1.0522 0.7123 0.054 Uiso 1 1 calc R . . . .
C22 C 1.2165(5) 0.9260(5) 0.7051(4) 0.0508(14) Uani 1 1 d . . . . .
C23 C 1.2073(5) 0.8304(5) 0.6557(4) 0.0573(16) Uani 1 1 d . . . . .
H23 H 1.2450 0.7878 0.6722 0.069 Uiso 1 1 calc R . . . .
C24 C 1.1435(5) 0.7971(5) 0.5824(4) 0.0500(14) Uani 1 1 d . . . . .
H24 H 1.1391 0.7318 0.5491 0.060 Uiso 1 1 calc R . . . .
C25 C 1.2817(7) 0.9615(6) 0.7838(5) 0.075(2) Uani 1 1 d . . . . .
H25 H 1.2962 1.0278 0.8105 0.090 Uiso 0.75 1 calc R . P I 1
H25A H 1.3484 0.9437 0.7872 0.090 Uiso 0.25 1 calc R . P J 2
C27 C 0.6338(4) 0.7395(4) 0.0272(3) 0.0431(13) Uani 1 1 d . . . . .
C28 C 0.7020(4) 0.7241(5) -0.0369(3) 0.0468(14) Uani 1 1 d . . . . .
C29 C 0.7410(5) 0.7828(5) -0.0735(4) 0.0557(16) Uani 1 1 d . . . . .
H29 H 0.7218 0.8451 -0.0608 0.067 Uiso 1 1 calc R . . . .
C30 C 0.8103(5) 0.7459(6) -0.1302(4) 0.0644(19) Uani 1 1 d . . . . .
H30 H 0.8402 0.7842 -0.1560 0.077 Uiso 1 1 calc R . . . .
C31 C 0.8362(5) 0.6536(5) -0.1492(4) 0.0599(18) Uani 1 1 d . . . . .
H31 H 0.8831 0.6305 -0.1882 0.072 Uiso 1 1 calc R . . . .
C32 C 0.7964(4) 0.5952(5) -0.1135(3) 0.0503(15) Uani 1 1 d . . . . .
H32 H 0.8146 0.5324 -0.1272 0.060 Uiso 1 1 calc R . . . .
C33 C 0.7278(4) 0.6315(5) -0.0564(3) 0.0473(14) Uani 1 1 d . . . . .
C34 C 0.6766(4) 0.5925(5) -0.0039(3) 0.0449(14) Uani 1 1 d . . . . .
C35 C 0.6407(4) 0.4705(4) 0.0425(3) 0.0427(13) Uani 1 1 d . . . . .
C36 C 0.6482(4) 0.3754(4) 0.0388(3) 0.0476(14) Uani 1 1 d . . . . .
C37 C 0.7020(5) 0.3025(5) -0.0085(4) 0.0522(15) Uani 1 1 d . . . . .
H37 H 0.7399 0.3091 -0.0501 0.063 Uiso 1 1 calc R . . . .
C38 C 0.6976(5) 0.2205(5) 0.0077(4) 0.0588(17) Uani 1 1 d . . . . .
H38 H 0.7348 0.1703 -0.0226 0.071 Uiso 1 1 calc R . . . .
C39 C 0.6407(5) 0.2089(5) 0.0668(4) 0.0608(17) Uani 1 1 d . . . . .
H39 H 0.6394 0.1507 0.0754 0.073 Uiso 1 1 calc R . . . .
C40 C 0.5857(5) 0.2796(5) 0.1138(4) 0.0558(16) Uani 1 1 d . . . . .
H40 H 0.5463 0.2715 0.1540 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5911(4) 0.3630(4) 0.0988(3) 0.0474(14) Uani 1 1 d . . . . .
C42 C 0.5482(4) 0.4530(4) 0.1365(3) 0.0452(13) Uani 1 1 d . . . . .
C43 C 0.4391(4) 0.5464(4) 0.2236(3) 0.0432(13) Uani 1 1 d . . . . .
C44 C 0.3613(4) 0.5573(5) 0.2792(3) 0.0465(14) Uani 1 1 d . . . . .
C45 C 0.3196(4) 0.4955(5) 0.3124(4) 0.0536(15) Uani 1 1 d . . . . .
H45 H 0.3420 0.4344 0.3011 0.064 Uiso 1 1 calc R . . . .
C46 C 0.2436(5) 0.5271(6) 0.3631(4) 0.0599(17) Uani 1 1 d . . . . .
H46 H 0.2134 0.4870 0.3871 0.072 Uiso 1 1 calc R . . . .
C47 C 0.2113(5) 0.6170(5) 0.3788(4) 0.0588(17) Uani 1 1 d . . . . .
H47 H 0.1591 0.6364 0.4135 0.071 Uiso 1 1 calc R . . . .
C48 C 0.2522(4) 0.6787(5) 0.3460(4) 0.0512(15) Uani 1 1 d . . . . .
H48 H 0.2300 0.7399 0.3578 0.061 Uiso 1 1 calc R . . . .
C49 C 0.3287(4) 0.6468(4) 0.2942(3) 0.0439(13) Uani 1 1 d . . . . .
C50 C 0.3871(4) 0.6903(4) 0.2488(3) 0.0426(13) Uani 1 1 d . . . . .
C51 C 0.4224(4) 0.8111(4) 0.2011(3) 0.0406(12) Uani 1 1 d . . . . .
C52 C 0.4048(4) 0.9023(4) 0.1952(3) 0.0433(13) Uani 1 1 d . . . . .
C53 C 0.3396(4) 0.9701(5) 0.2313(4) 0.0505(15) Uani 1 1 d . . . . .
H53 H 0.2946 0.9615 0.2678 0.061 Uiso 1 1 calc R . . . .
C54 C 0.3429(5) 1.0496(5) 0.2121(4) 0.0574(16) Uani 1 1 d . . . . .
H54 H 0.2994 1.0969 0.2366 0.069 Uiso 1 1 calc R . . . .
C55 C 0.4073(5) 1.0645(5) 0.1584(4) 0.0581(16) Uani 1 1 d . . . . .
H55 H 0.4079 1.1213 0.1475 0.070 Uiso 1 1 calc R . . . .
C56 C 0.4713(5) 0.9948(5) 0.1202(4) 0.0516(15) Uani 1 1 d . . . . .
H56 H 0.5145 1.0024 0.0821 0.062 Uiso 1 1 calc R . . . .
C57 C 0.4691(4) 0.9153(4) 0.1400(3) 0.0444(13) Uani 1 1 d . . . . .
C58 C 0.5244(4) 0.8323(4) 0.1130(3) 0.0421(12) Uani 1 1 d . . . . .
B1 B 1.0002(4) 0.8186(4) 0.4800(3) 0.0357(12) Uani 1 1 d . . . . .
C0 C 0.8334(13) 0.4434(13) 0.4107(11) 0.058(2) Uiso 0.5 1 d . . P K 1
H0A H 0.8573 0.4027 0.3583 0.069 Uiso 0.5 1 calc R . P K 1
H0B H 0.8486 0.4143 0.4523 0.069 Uiso 0.5 1 calc R . P K 1
C2AA C 1.0332(7) 0.7471(8) 0.1051(6) 0.033(2) Uiso 0.5 1 d . . P L 1
H2AA H 1.0416 0.7444 0.0484 0.039 Uiso 0.5 1 calc R . P L 1
H2AB H 1.0691 0.6960 0.1146 0.039 Uiso 0.5 1 calc R . P L 1
C3AA C 1.0779(8) 0.8449(8) 0.1699(6) 0.038(2) Uiso 0.5 1 d . . P L 1
H3AC H 1.1459 0.8607 0.1576 0.045 Uiso 0.5 1 calc R . P L 1
H3AD H 1.0345 0.8947 0.1675 0.045 Uiso 0.5 1 calc R . P L 1
C5AA C 0.7322(14) 0.4441(15) 0.3979(12) 0.068(3) Uiso 0.5 1 d . . P K 1
H5AA H 0.7074 0.4734 0.4527 0.082 Uiso 0.5 1 calc R . P K 1
H5AB H 0.7031 0.3777 0.3744 0.082 Uiso 0.5 1 calc R . P K 1
O7A O 1.3181(7) 0.9112(7) 0.8164(5) 0.102(3) Uani 0.75 1 d . . P M 1
C4 C 1.0145(9) 0.7893(10) 0.1066(7) 0.047(3) Uiso 0.5 1 d . . P L 2
H4A H 1.0347 0.7586 0.0503 0.056 Uiso 0.5 1 calc R . P L 2
H4B H 0.9973 0.8536 0.1123 0.056 Uiso 0.5 1 calc R . P L 2
C5 C 1.0999(10) 0.7973(10) 0.1667(8) 0.053(3) Uiso 0.5 1 d . . P L 2
H5A H 1.1553 0.8363 0.1572 0.063 Uiso 0.5 1 calc R . P L 2
H5B H 1.1228 0.7335 0.1553 0.063 Uiso 0.5 1 calc R . P L 2
C10 C 0.7165(13) 0.4639(15) 0.4131(12) 0.068(3) Uiso 0.5 1 d D . P K 2
H10A H 0.6907 0.5074 0.4634 0.082 Uiso 0.5 1 calc R . P K 2
H10B H 0.6836 0.4000 0.4006 0.082 Uiso 0.5 1 calc R . P K 2
C11 C 0.8274(12) 0.4623(13) 0.4302(11) 0.058(2) Uiso 0.5 1 d D . P K 2
H11A H 0.8391 0.4472 0.4808 0.069 Uiso 0.5 1 calc R . P K 2
H11B H 0.8485 0.4087 0.3840 0.069 Uiso 0.5 1 calc R . P K 2
Cl1S Cl 0.93622(14) 0.46385(16) 0.06256(10) 0.0692(5) Uani 1 1 d . . . . .
Cl2S Cl 1.01507(12) 0.55242(12) 0.23510(10) 0.0589(4) Uani 1 1 d . . . . .
Cl3S Cl 0.86952(13) 0.38981(13) 0.18211(10) 0.0612(4) Uani 1 1 d . . . . .
C1S C 0.9092(5) 0.4919(5) 0.1651(4) 0.0556(16) Uani 1 1 d . . . . .
H1S H 0.8533 0.5344 0.1748 0.067 Uiso 1 1 calc R . . . .
Cl4S Cl 0.4943(2) 0.8057(2) 0.62253(13) 0.1127(10) Uani 1 1 d . . . . .
Cl5S Cl 0.54844(15) 0.73728(16) 0.45541(12) 0.0758(6) Uani 1 1 d . . . . .
Cl6S Cl 0.5196(3) 0.6115(2) 0.5406(2) 0.1347(12) Uani 1 1 d . . . . .
C2S C 0.4778(6) 0.7129(6) 0.5258(5) 0.078(2) Uani 1 1 d . . . . .
H2S H 0.4050 0.7013 0.5037 0.094 Uiso 1 1 calc R . . . .
Cl7S Cl 0.77302(14) 0.73248(15) 0.62078(12) 0.0727(5) Uani 1 1 d . . . . .
Cl8S Cl 0.91592(14) 0.88389(14) 0.73020(11) 0.0653(5) Uani 1 1 d . . . . .
Cl9S Cl 0.96343(14) 0.69001(15) 0.68402(10) 0.0666(5) Uani 1 1 d . . . . .
C3S C 0.9007(5) 0.7704(5) 0.6514(4) 0.0574(17) Uani 1 1 d . . . . .
H3S H 0.9315 0.7744 0.6024 0.069 Uiso 1 1 calc R . . . .
Cl1 Cl 1.0425(8) 0.9950(8) 0.0320(7) 0.095(3) Uani 0.25 1 d . . P N -2
Cl11 Cl 0.9185(7) 1.1545(6) 0.1029(5) 0.065(2) Uiso 0.25 1 d . . P N -2
Cl12 Cl 0.8619(7) 1.0115(6) -0.0561(5) 0.059(2) Uiso 0.25 1 d . . P N -2
C4S C 0.921(2) 1.039(2) 0.048(2) 0.074(8) Uiso 0.25 1 d . . P N -2
H4S H 0.8825 1.0024 0.0746 0.089 Uiso 0.25 1 calc R . P N -2
Cl1A Cl 0.9420(6) 1.1597(4) 0.0883(4) 0.059(2) Uiso 0.25 1 d D . P O -1
Cl5A Cl 0.8341(6) 1.0116(5) -0.0558(3) 0.0440(18) Uiso 0.25 1 d D . P O -1
Cl10 Cl 0.8983(5) 0.9718(4) 0.0906(3) 0.0574(15) Uani 0.25 1 d D . P O -1
C0AA C 0.8534(7) 1.0592(5) 0.0545(4) 0.055(6) Uiso 0.25 1 d D . P O -1
H0AA H 0.7882 1.0782 0.0768 0.066 Uiso 0.25 1 calc R . P O -1
O7B O 1.242(2) 1.024(2) 0.8551(16) 0.102(3) Uani 0.25 1 d . . P M 2


_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 O2 2.133(3) . ?
Zr1 O4 2.126(4) . ?
Zr1 O6 2.091(4) . ?
Zr1 N7 2.256(4) . ?
Zr1 N9 2.255(5) . ?
Zr1 N11 2.241(4) . ?
Zr1 N13 2.254(5) . ?
Fe1 N1 1.907(4) . ?
Fe1 N2 1.918(4) . ?
Fe1 N3 1.896(5) . ?
Fe1 N4 1.908(5) . ?
Fe1 N5 1.903(4) . ?
Fe1 N6 1.923(5) . ?
O1 N1 1.388(5) . ?
O1 B1 1.510(7) . ?
O2 N2 1.352(5) . ?
O3 N3 1.385(5) . ?
O3 B1 1.499(7) . ?
O4 N4 1.351(5) . ?
O5 N5 1.377(5) . ?
O5 B1 1.503(6) . ?
O6 N6 1.363(5) . ?
N1 C1 1.320(6) . ?
N2 C2 1.320(6) . ?
N3 C7 1.307(7) . ?
N4 C8 1.313(7) . ?
N5 C13 1.298(6) . ?
N6 C14 1.323(6) . ?
N7 C27 1.362(8) . ?
N7 C34 1.387(6) . ?
N8 C34 1.322(8) . ?
N8 C35 1.329(7) . ?
N9 C35 1.383(6) . ?
N9 C42 1.371(8) . ?
N10 C42 1.338(7) . ?
N10 C43 1.336(7) . ?
N11 C43 1.378(8) . ?
N11 C50 1.386(6) . ?
N12 C50 1.318(8) . ?
N12 C51 1.323(7) . ?
N13 C51 1.385(6) . ?
N13 C58 1.373(7) . ?
N14 C27 1.332(7) . ?
N14 C58 1.334(6) . ?
C1 C2 1.439(7) . ?
C1 C6 1.495(7) . ?
C2 C3 1.503(6) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C2AA 1.551(11) . ?
C3 C4 1.532(13) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C3AA 1.552(12) . ?
C6 C5 1.512(13) . ?
C7 C8 1.447(7) . ?
C7 C12 1.489(8) . ?
C8 C9 1.497(8) . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C5AA 1.57(2) . ?
C9 C10 1.53(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C12 C0 1.585(19) . ?
C12 C11 1.443(19) . ?
C13 C14 1.440(7) . ?
C13 C18 1.489(6) . ?
C14 C15 1.488(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.407(7) . ?
C19 C24 1.395(8) . ?
C19 B1 1.584(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(9) . ?
C22 C23 1.393(9) . ?
C22 C25 1.465(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 H25A 0.9500 . ?
C25 O7A 1.206(11) . ?
C25 O7B 1.43(3) . ?
C27 C28 1.464(6) . ?
C28 C29 1.379(9) . ?
C28 C33 1.396(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.367(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(7) . ?
C33 C34 1.456(8) . ?
C35 C36 1.437(9) . ?
C36 C37 1.397(8) . ?
C36 C41 1.405(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(9) . ?
C41 C42 1.461(8) . ?
C43 C44 1.458(7) . ?
C44 C45 1.390(9) . ?
C44 C49 1.393(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.393(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.396(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.410(7) . ?
C49 C50 1.454(8) . ?
C51 C52 1.459(8) . ?
C52 C53 1.393(8) . ?
C52 C57 1.403(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.369(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.392(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.409(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.374(9) . ?
C57 C58 1.447(8) . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 C5AA 1.36(2) . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA C3AA 1.562(14) . ?
C3AA H3AC 0.9900 . ?
C3AA H3AD 0.9900 . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.453(17) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.494(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
Cl1S C1S 1.753(6) . ?
Cl2S C1S 1.764(7) . ?
Cl3S C1S 1.752(8) . ?
C1S H1S 1.0000 . ?
Cl4S C2S 1.753(9) . ?
Cl5S C2S 1.739(7) . ?
Cl6S C2S 1.766(10) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.752(7) . ?
Cl8S C3S 1.767(7) . ?
Cl9S C3S 1.747(7) . ?
C3S H3S 1.0000 . ?
Cl1 C4S 1.80(3) . ?
Cl11 C4S 1.67(3) . ?
Cl12 C4S 1.80(3) . ?
C4S H4S 1.0000 . ?
Cl1A C0AA 1.777(5) . ?
Cl5A C0AA 1.779(5) . ?
Cl10 C0AA 1.775(5) . ?
C0AA H0AA 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 N7 75.94(15) . . ?
O2 Zr1 N9 85.35(15) . . ?
O2 Zr1 N11 150.68(17) . . ?
O2 Zr1 N13 133.56(16) . . ?
O4 Zr1 O2 82.01(13) . . ?
O4 Zr1 N7 152.07(15) . . ?
O4 Zr1 N9 85.67(16) . . ?
O4 Zr1 N11 74.20(15) . . ?
O4 Zr1 N13 132.62(14) . . ?
O6 Zr1 O2 83.57(14) . . ?
O6 Zr1 O4 82.81(15) . . ?
O6 Zr1 N7 111.08(16) . . ?
O6 Zr1 N9 165.00(16) . . ?
O6 Zr1 N11 109.66(15) . . ?
O6 Zr1 N13 73.89(15) . . ?
N9 Zr1 N7 75.75(18) . . ?
N11 Zr1 N7 119.82(16) . . ?
N11 Zr1 N9 76.12(16) . . ?
N11 Zr1 N13 75.76(17) . . ?
N13 Zr1 N7 75.28(16) . . ?
N13 Zr1 N9 121.10(17) . . ?
N1 Fe1 N2 79.31(17) . . ?
N1 Fe1 N4 156.08(18) . . ?
N1 Fe1 N6 111.90(19) . . ?
N2 Fe1 N6 88.20(17) . . ?
N3 Fe1 N1 86.47(19) . . ?
N3 Fe1 N2 113.04(18) . . ?
N3 Fe1 N4 79.13(19) . . ?
N3 Fe1 N5 85.92(18) . . ?
N3 Fe1 N6 154.72(17) . . ?
N4 Fe1 N2 88.83(18) . . ?
N4 Fe1 N6 88.16(19) . . ?
N5 Fe1 N1 86.21(17) . . ?
N5 Fe1 N2 155.1(2) . . ?
N5 Fe1 N4 111.41(18) . . ?
N5 Fe1 N6 78.46(18) . . ?
N1 O1 B1 110.5(4) . . ?
N2 O2 Zr1 123.6(3) . . ?
N3 O3 B1 110.6(4) . . ?
N4 O4 Zr1 124.4(3) . . ?
N5 O5 B1 112.1(3) . . ?
N6 O6 Zr1 123.9(3) . . ?
O1 N1 Fe1 123.9(3) . . ?
C1 N1 Fe1 118.6(4) . . ?
C1 N1 O1 116.8(4) . . ?
O2 N2 Fe1 125.8(3) . . ?
C2 N2 Fe1 117.1(3) . . ?
C2 N2 O2 116.5(4) . . ?
O3 N3 Fe1 123.9(3) . . ?
C7 N3 Fe1 119.2(4) . . ?
C7 N3 O3 115.5(4) . . ?
O4 N4 Fe1 126.1(4) . . ?
C8 N4 Fe1 117.9(4) . . ?
C8 N4 O4 115.9(5) . . ?
O5 N5 Fe1 122.8(3) . . ?
C13 N5 Fe1 119.9(4) . . ?
C13 N5 O5 116.1(4) . . ?
O6 N6 Fe1 126.8(3) . . ?
C14 N6 Fe1 117.6(4) . . ?
C14 N6 O6 115.1(4) . . ?
C27 N7 Zr1 120.6(3) . . ?
C27 N7 C34 108.1(4) . . ?
C34 N7 Zr1 121.8(4) . . ?
C34 N8 C35 122.6(5) . . ?
C35 N9 Zr1 124.1(4) . . ?
C42 N9 Zr1 122.8(3) . . ?
C42 N9 C35 107.2(5) . . ?
C43 N10 C42 122.3(5) . . ?
C43 N11 Zr1 122.3(3) . . ?
C43 N11 C50 107.9(4) . . ?
C50 N11 Zr1 123.8(4) . . ?
C50 N12 C51 123.1(5) . . ?
C51 N13 Zr1 123.6(4) . . ?
C58 N13 Zr1 121.8(3) . . ?
C58 N13 C51 108.1(5) . . ?
C27 N14 C58 121.8(5) . . ?
N1 C1 C2 111.4(4) . . ?
N1 C1 C6 125.3(5) . . ?
C2 C1 C6 123.2(4) . . ?
N2 C2 C1 113.0(4) . . ?
N2 C2 C3 124.4(5) . . ?
C1 C2 C3 122.6(4) . . ?
C2 C3 H3AA 110.0 . . ?
C2 C3 H3AB 110.0 . . ?
C2 C3 H3BC 109.3 . . ?
C2 C3 H3BD 109.3 . . ?
C2 C3 C2AA 108.7(5) . . ?
C2 C3 C4 111.5(6) . . ?
H3AA C3 H3AB 108.3 . . ?
H3BC C3 H3BD 108.0 . . ?
C2AA C3 H3AA 110.0 . . ?
C2AA C3 H3AB 110.0 . . ?
C4 C3 H3BC 109.3 . . ?
C4 C3 H3BD 109.3 . . ?
C1 C6 H6AA 109.8 . . ?
C1 C6 H6AB 109.8 . . ?
C1 C6 H6BC 109.6 . . ?
C1 C6 H6BD 109.6 . . ?
C1 C6 C3AA 109.2(6) . . ?
C1 C6 C5 110.2(6) . . ?
H6AA C6 H6AB 108.3 . . ?
H6BC C6 H6BD 108.1 . . ?
C3AA C6 H6AA 109.8 . . ?
C3AA C6 H6AB 109.8 . . ?
C5 C6 H6BC 109.6 . . ?
C5 C6 H6BD 109.6 . . ?
N3 C7 C8 111.3(5) . . ?
N3 C7 C12 125.4(5) . . ?
C8 C7 C12 123.2(5) . . ?
N4 C8 C7 112.3(5) . . ?
N4 C8 C9 125.8(5) . . ?
C7 C8 C9 121.8(5) . . ?
C8 C9 H9AA 109.4 . . ?
C8 C9 H9AB 109.4 . . ?
C8 C9 H9BC 109.9 . . ?
C8 C9 H9BD 109.9 . . ?
C8 C9 C5AA 111.2(9) . . ?
C8 C9 C10 109.0(9) . . ?
H9AA C9 H9AB 108.0 . . ?
H9BC C9 H9BD 108.3 . . ?
C5AA C9 H9AA 109.4 . . ?
C5AA C9 H9AB 109.4 . . ?
C10 C9 H9BC 109.9 . . ?
C10 C9 H9BD 109.9 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.3 . . ?
C7 C12 H12D 109.3 . . ?
C7 C12 C0 110.7(8) . . ?
H12A C12 H12B 108.1 . . ?
H12C C12 H12D 107.9 . . ?
C0 C12 H12A 109.5 . . ?
C0 C12 H12B 109.5 . . ?
C11 C12 C7 111.8(9) . . ?
C11 C12 H12C 109.3 . . ?
C11 C12 H12D 109.3 . . ?
N5 C13 C14 111.6(4) . . ?
N5 C13 C18 125.0(5) . . ?
C14 C13 C18 123.4(5) . . ?
N6 C14 C13 112.2(4) . . ?
N6 C14 C15 125.3(5) . . ?
C13 C14 C15 122.5(4) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C14 C15 C16 110.0(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 C15 111.9(5) . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.5(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C13 C18 C17 110.0(4) . . ?
C13 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C20 C19 B1 120.0(5) . . ?
C24 C19 C20 116.4(5) . . ?
C24 C19 B1 123.2(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 119.0(6) . . ?
C21 C22 C25 120.3(6) . . ?
C23 C22 C25 120.7(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.3(6) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(6) . . ?
C23 C24 H24 119.0 . . ?
C22 C25 H25 118.2 . . ?
C22 C25 H25A 121.1 . . ?
O7A C25 C22 123.6(8) . . ?
O7A C25 H25 118.2 . . ?
O7B C25 C22 117.9(12) . . ?
O7B C25 H25A 121.1 . . ?
N7 C27 C28 110.0(5) . . ?
N14 C27 N7 128.1(5) . . ?
N14 C27 C28 121.9(6) . . ?
C29 C28 C27 131.9(6) . . ?
C29 C28 C33 122.3(5) . . ?
C33 C28 C27 105.8(5) . . ?
C28 C29 H29 121.7 . . ?
C28 C29 C30 116.7(7) . . ?
C30 C29 H29 121.7 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.2(5) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 121.3 . . ?
C31 C32 C33 117.4(6) . . ?
C33 C32 H32 121.3 . . ?
C28 C33 C34 107.3(5) . . ?
C32 C33 C28 120.5(6) . . ?
C32 C33 C34 132.1(6) . . ?
N7 C34 C33 108.8(5) . . ?
N8 C34 N7 128.7(5) . . ?
N8 C34 C33 122.5(5) . . ?
N8 C35 N9 127.2(6) . . ?
N8 C35 C36 123.1(5) . . ?
N9 C35 C36 109.7(5) . . ?
C37 C36 C35 132.2(6) . . ?
C37 C36 C41 120.3(6) . . ?
C41 C36 C35 107.5(5) . . ?
C36 C37 H37 121.4 . . ?
C38 C37 C36 117.2(6) . . ?
C38 C37 H37 121.4 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 122.1(6) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.9(7) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 121.8 . . ?
C39 C40 C41 116.4(6) . . ?
C41 C40 H40 121.8 . . ?
C36 C41 C42 105.1(6) . . ?
C40 C41 C36 122.3(6) . . ?
C40 C41 C42 132.7(6) . . ?
N9 C42 C41 110.4(5) . . ?
N10 C42 N9 127.2(5) . . ?
N10 C42 C41 122.4(6) . . ?
N10 C43 N11 128.4(5) . . ?
N10 C43 C44 122.1(6) . . ?
N11 C43 C44 109.4(5) . . ?
C45 C44 C43 131.1(6) . . ?
C45 C44 C49 122.4(5) . . ?
C49 C44 C43 106.5(5) . . ?
C44 C45 H45 121.5 . . ?
C44 C45 C46 117.0(6) . . ?
C46 C45 H45 121.5 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 118.8 . . ?
C48 C47 C46 122.5(5) . . ?
C48 C47 H47 118.8 . . ?
C47 C48 H48 121.5 . . ?
C47 C48 C49 116.9(6) . . ?
C49 C48 H48 121.5 . . ?
C44 C49 C48 120.4(6) . . ?
C44 C49 C50 107.2(5) . . ?
C48 C49 C50 132.4(6) . . ?
N11 C50 C49 108.9(5) . . ?
N12 C50 N11 127.5(5) . . ?
N12 C50 C49 123.5(5) . . ?
N12 C51 N13 127.5(5) . . ?
N12 C51 C52 123.8(5) . . ?
N13 C51 C52 108.7(5) . . ?
C53 C52 C51 132.8(5) . . ?
C53 C52 C57 120.4(6) . . ?
C57 C52 C51 106.8(5) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 C52 117.4(6) . . ?
C54 C53 H53 121.3 . . ?
C53 C54 H54 118.5 . . ?
C53 C54 C55 123.0(6) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.5(7) . . ?
C56 C55 H55 120.2 . . ?
C55 C56 H56 121.2 . . ?
C57 C56 C55 117.6(6) . . ?
C57 C56 H56 121.2 . . ?
C52 C57 C58 106.4(5) . . ?
C56 C57 C52 121.9(5) . . ?
C56 C57 C58 131.7(5) . . ?
N13 C58 C57 109.9(4) . . ?
N14 C58 N13 127.7(5) . . ?
N14 C58 C57 122.4(6) . . ?
O1 B1 C19 111.3(4) . . ?
O3 B1 O1 110.4(4) . . ?
O3 B1 O5 110.0(4) . . ?
O3 B1 C19 110.5(5) . . ?
O5 B1 O1 110.0(4) . . ?
O5 B1 C19 104.6(4) . . ?
C12 C0 H0A 108.4 . . ?
C12 C0 H0B 108.4 . . ?
H0A C0 H0B 107.5 . . ?
C5AA C0 C12 115.5(15) . . ?
C5AA C0 H0A 108.4 . . ?
C5AA C0 H0B 108.4 . . ?
C3 C2AA H2AA 109.9 . . ?
C3 C2AA H2AB 109.9 . . ?
C3 C2AA C3AA 108.8(8) . . ?
H2AA C2AA H2AB 108.3 . . ?
C3AA C2AA H2AA 109.9 . . ?
C3AA C2AA H2AB 109.9 . . ?
C6 C3AA C2AA 108.3(8) . . ?
C6 C3AA H3AC 110.0 . . ?
C6 C3AA H3AD 110.0 . . ?
C2AA C3AA H3AC 110.0 . . ?
C2AA C3AA H3AD 110.0 . . ?
H3AC C3AA H3AD 108.4 . . ?
C9 C5AA H5AA 107.6 . . ?
C9 C5AA H5AB 107.6 . . ?
C0 C5AA C9 118.7(17) . . ?
C0 C5AA H5AA 107.6 . . ?
C0 C5AA H5AB 107.6 . . ?
H5AA C5AA H5AB 107.1 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 C3 115.1(10) . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C6 C5 H5A 108.0 . . ?
C6 C5 H5B 108.0 . . ?
C4 C5 C6 117.2(10) . . ?
C4 C5 H5A 108.0 . . ?
C4 C5 H5B 108.0 . . ?
H5A C5 H5B 107.3 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 112.6(15) . . ?
C11 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C12 C11 C10 120.9(15) . . ?
C12 C11 H11A 107.1 . . ?
C12 C11 H11B 107.1 . . ?
C10 C11 H11A 107.1 . . ?
C10 C11 H11B 107.1 . . ?
H11A C11 H11B 106.8 . . ?
Cl1S C1S Cl2S 110.5(3) . . ?
Cl1S C1S H1S 108.3 . . ?
Cl2S C1S H1S 108.3 . . ?
Cl3S C1S Cl1S 110.7(4) . . ?
Cl3S C1S Cl2S 110.7(4) . . ?
Cl3S C1S H1S 108.3 . . ?
Cl4S C2S Cl6S 107.5(5) . . ?
Cl4S C2S H2S 109.8 . . ?
Cl5S C2S Cl4S 111.4(5) . . ?
Cl5S C2S Cl6S 108.6(4) . . ?
Cl5S C2S H2S 109.8 . . ?
Cl6S C2S H2S 109.8 . . ?
Cl7S C3S Cl8S 110.9(3) . . ?
Cl7S C3S H3S 108.0 . . ?
Cl8S C3S H3S 108.0 . . ?
Cl9S C3S Cl7S 111.2(4) . . ?
Cl9S C3S Cl8S 110.6(4) . . ?
Cl9S C3S H3S 108.0 . . ?
Cl1 C4S Cl12 103.4(18) . . ?
Cl1 C4S H4S 108.7 . . ?
Cl11 C4S Cl1 117.0(19) . . ?
Cl11 C4S Cl12 110.0(19) . . ?
Cl11 C4S H4S 108.7 . . ?
Cl12 C4S H4S 108.7 . . ?
Cl1A C0AA Cl5A 109.7(4) . . ?
Cl1A C0AA H0AA 109.3 . . ?
Cl5A C0AA H0AA 109.3 . . ?
Cl10 C0AA Cl1A 110.1(4) . . ?
Cl10 C0AA Cl5A 109.1(4) . . ?
Cl10 C0AA H0AA 109.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3 : heptane'
####################################################################### 
# 
# 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_ac42_sq
_database_code_depnum_ccdc_archive 'CCDC 2162541'
loop_
_audit_author_name
_audit_author_address
'Anna V. Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H51 B Fe Hf N14 O8, 1.5(C6 H6)'
_chemical_formula_sum            'C68 H60 B Fe Hf N14 O8'
_chemical_formula_weight         1446.45
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8206(2)
_cell_length_b                   12.7249(3)
_cell_length_c                   23.8173(5)
_cell_angle_alpha                101.2950(10)
_cell_angle_beta                 103.7350(10)
_cell_angle_gamma                95.3410(10)
_cell_volume                     3375.82(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9697
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.264
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.3526
_exptl_absorpt_correction_T_min  0.1916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0999 before and 0.0444 after correction. The Ratio of minimum to maximum transmission is 0.5434. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53357
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.199
_diffrn_reflns_theta_min         3.581
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12314
_reflns_number_total             12875
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         12875
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0437
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+10.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1221
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.003
Uanis(C59) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C7S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uiso(C10) = Uiso(C10A) = Uiso(C11) = Uiso(C11A)
Uiso(C4) = Uiso(C4A) = Uiso(C5) = Uiso(C5A)
Uiso(C17) = Uiso(C17A) = Uiso(C16) = Uiso(C16A)
Uanis(C12S) = Uanis(C7S) = Uanis(C8S) = Uanis(C10S) = Uanis(C11S) = Uanis(C9S)
3. Others
 Fixed Sof: H9AA(0.5) H9AB(0.5) H9BC(0.5) H9BD(0.5) H3AA(0.5) H3AB(0.5)
 H3BC(0.5) H3BD(0.5) H12A(0.5) H12B(0.5) H12C(0.5) H12D(0.5) H15A(0.5)
 H15B(0.5) H15C(0.5) H15D(0.5) H6AA(0.5) H6AB(0.5) H6BC(0.5) H6BD(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) C4(0.5) H4A(0.5) H4B(0.5) C10(0.5)
 H10A(0.5) H10B(0.5) C17(0.5) H17A(0.5) H17B(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) H58A(0.5) H58(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C12S(0.5) H12S(0.5) C7S(0.5) H7S(0.5) C8S(0.5) H8S(0.5) C9S(0.5) H9S(0.5)
 C10S(0.5) H10S(0.5) C11S(0.5) H11S(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) O8B(0.5)
 H59D(0.5) H59E(0.5) H59F(0.5) H59A(0.5) H59B(0.5) H59C(0.5) O8A(0.5) C17A(0.5)
 H17C(0.5) H17D(0.5) C16A(0.5) H16C(0.5) H16D(0.5) C11A(0.5) H11C(0.5)
 H11D(0.5) C10A(0.5) H10C(0.5) H10D(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C58(H58A), C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C9(H9AA,H9AB), C9(H9BC,H9BD), C3(H3AA,H3AB), C3(H3BC,H3BD), C12(H12A,H12B),
 C12(H12C,H12D), C15(H15A,H15B), C15(H15C,H15D), C6(H6AA,H6AB), C6(H6BC,H6BD),
 C18(H18A,H18B), C18(H18C,H18D), C4(H4A,H4B), C10(H10A,H10B), C17(H17A,H17B),
 C11(H11A,H11B), C16(H16A,H16B), C5(H5A,H5B), C5A(H5AA,H5AB), C17A(H17C,H17D),
 C16A(H16C,H16D), C11A(H11C,H11D), C10A(H10C,H10D), C4A(H4AA,H4AB)
4.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C29(H29), C30(H30), C52(H52), C21(H21), C40(H40),
 C37(H37), C22(H22), C45(H45), C23(H23), C56(H56), C31(H31), C46(H46), C6S(H6S),
  C5S(H5S), C4S(H4S), C3S(H3S), C2S(H2S), C1S(H1S), C53(H53), C38(H38),
 C48(H48), C47(H47), C39(H39), C55(H55), C12S(H12S), C7S(H7S), C8S(H8S),
 C9S(H9S), C10S(H10S), C11S(H11S)
4.d Fitted hexagon refined as free rotating group:
 C6S(C5S,C4S,C3S,C2S,C1S), C12S(C7S,C8S,C9S,C10S,C11S)
4.e Idealised Me refined as rotating group:
 C57(H57A,H57B,H57C), C59(H59D,H59E,H59F), C59(H59A,H59B,H59C)
;
_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
Hf1 Hf 0.47879(2) 0.48881(2) 0.15618(2) 0.01919(7) Uani 1 1 d . . . . .
Fe1 Fe 0.57578(5) 0.34140(5) 0.27908(2) 0.01819(13) Uani 1 1 d . . . . .
O6 O 0.5678(3) 0.5520(2) 0.24519(12) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.5943(2) 0.3760(2) 0.16286(11) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.3786(2) 0.3880(2) 0.19265(12) 0.0238(6) Uani 1 1 d . . . . .
O3 O 0.7606(3) 0.2710(2) 0.36179(12) 0.0269(6) Uani 1 1 d . . . . .
O5 O 0.5887(3) 0.3154(2) 0.39868(12) 0.0276(6) Uani 1 1 d . . . . .
N9 N 0.5587(3) 0.6591(3) 0.16382(15) 0.0225(6) Uani 1 1 d . . . . .
O1 O 0.5740(3) 0.1464(2) 0.32538(12) 0.0245(6) Uani 1 1 d . . . . .
N7 N 0.5543(3) 0.4805(3) 0.07788(14) 0.0226(7) Uani 1 1 d . . . . .
N3 N 0.7292(3) 0.3094(3) 0.31059(14) 0.0232(7) Uani 1 1 d . . . . .
N2 N 0.4229(3) 0.3187(3) 0.22566(14) 0.0204(6) Uani 1 1 d . . . . .
N11 N 0.3323(3) 0.5844(3) 0.16680(15) 0.0230(7) Uani 1 1 d . . . . .
N10 N 0.4431(3) 0.7588(3) 0.22201(16) 0.0264(7) Uani 1 1 d . . . . .
N13 N 0.3281(3) 0.4062(3) 0.07830(14) 0.0227(7) Uani 1 1 d . . . . .
N8 N 0.7201(3) 0.6244(3) 0.11985(15) 0.0253(7) Uani 1 1 d . . . . .
N4 N 0.6436(3) 0.3450(3) 0.21392(14) 0.0210(6) Uani 1 1 d . . . . .
N5 N 0.5690(3) 0.3827(3) 0.35944(14) 0.0237(7) Uani 1 1 d . . . . .
N12 N 0.1617(3) 0.4475(3) 0.11784(16) 0.0267(7) Uani 1 1 d . . . . .
N1 N 0.5193(3) 0.1979(3) 0.28260(14) 0.0215(6) Uani 1 1 d . . . . .
N6 N 0.5722(3) 0.4956(3) 0.28838(14) 0.0220(6) Uani 1 1 d . . . . .
N14 N 0.4328(3) 0.3214(3) 0.00954(15) 0.0263(7) Uani 1 1 d . . . . .
C24 C 0.8297(4) 0.4840(4) 0.0306(2) 0.0299(9) Uani 1 1 d . . . . .
H24 H 0.8867 0.5421 0.0528 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7191(4) 0.4693(3) 0.04128(18) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.3587(4) 0.2237(3) 0.21509(18) 0.0239(8) Uani 1 1 d . . . . .
C7 C 0.8049(3) 0.3082(3) 0.27831(18) 0.0241(8) Uani 1 1 d . . . . .
C28 C 0.7183(4) 0.7943(3) 0.1879(2) 0.0287(9) Uani 1 1 d . . . . .
C27 C 0.6668(4) 0.6853(3) 0.15442(18) 0.0245(8) Uani 1 1 d . . . . .
C26 C 0.6661(3) 0.5312(3) 0.08380(17) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.4128(4) 0.1543(3) 0.25153(18) 0.0249(8) Uani 1 1 d . . . . .
C42 C 0.2166(4) 0.5398(3) 0.15523(19) 0.0251(8) Uani 1 1 d . . . . .
C35 C 0.3484(4) 0.6840(3) 0.20506(18) 0.0249(8) Uani 1 1 d . . . . .
C34 C 0.5371(4) 0.7472(3) 0.20177(18) 0.0246(8) Uani 1 1 d . . . . .
C13 C 0.5652(4) 0.4831(3) 0.38180(18) 0.0259(8) Uani 1 1 d . . . . .
C36 C 0.2402(4) 0.7010(3) 0.2225(2) 0.0283(9) Uani 1 1 d . . . . .
C9 C 0.8267(4) 0.3522(4) 0.1799(2) 0.0324(9) Uani 1 1 d . . . . .
H9AA H 0.8127 0.4184 0.1666 0.039 Uiso 0.5 1 calc R . P A 1
H9AB H 0.8041 0.2921 0.1455 0.039 Uiso 0.5 1 calc R . P A 1
H9BC H 0.7861 0.3076 0.1411 0.039 Uiso 0.5 1 calc R . P B 2
H9BD H 0.8316 0.4273 0.1767 0.039 Uiso 0.5 1 calc R . P B 2
C32 C 0.6569(4) 0.9375(4) 0.2534(2) 0.0362(10) Uani 1 1 d . . . . .
H32 H 0.6019 0.9633 0.2727 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7560(3) 0.3361(3) 0.22259(18) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.2404(4) 0.1909(4) 0.1720(2) 0.0350(10) Uani 1 1 d . . . . .
H3AA H 0.2463 0.2003 0.1333 0.042 Uiso 0.5 1 calc R . P C 1
H3AB H 0.1865 0.2376 0.1845 0.042 Uiso 0.5 1 calc R . P C 1
H3BC H 0.2496 0.1742 0.1319 0.042 Uiso 0.5 1 calc R . P D 2
H3BD H 0.1951 0.2505 0.1754 0.042 Uiso 0.5 1 calc R . P D 2
C43 C 0.2135(4) 0.3882(3) 0.08242(18) 0.0254(8) Uani 1 1 d . . . . .
C41 C 0.1566(4) 0.6117(4) 0.1893(2) 0.0293(9) Uani 1 1 d . . . . .
C12 C 0.9273(4) 0.2813(4) 0.2946(2) 0.0299(9) Uani 1 1 d . . . . .
H12A H 0.9271 0.2189 0.3123 0.036 Uiso 0.5 1 calc R . P E 1
H12B H 0.9780 0.3418 0.3237 0.036 Uiso 0.5 1 calc R . P E 1
H12C H 0.9258 0.2035 0.2886 0.036 Uiso 0.5 1 calc R . P F 2
H12D H 0.9657 0.3144 0.3359 0.036 Uiso 0.5 1 calc R . P F 2
C33 C 0.6369(4) 0.8335(3) 0.2174(2) 0.0284(9) Uani 1 1 d . . . . .
C44 C 0.1501(4) 0.2919(4) 0.03789(19) 0.0297(9) Uani 1 1 d . . . . .
C29 C 0.8244(4) 0.8588(4) 0.1933(2) 0.0339(10) Uani 1 1 d . . . . .
H29 H 0.8788 0.8336 0.1735 0.041 Uiso 1 1 calc R . . . .
C19 C 0.5310(4) 0.3912(3) 0.03149(17) 0.0233(8) Uani 1 1 d . . . . .
C30 C 0.8454(5) 0.9623(4) 0.2297(3) 0.0425(11) Uani 1 1 d . . . . .
H30 H 0.9158 1.0067 0.2347 0.051 Uiso 1 1 calc R . . . .
C20 C 0.6332(4) 0.3825(3) 0.00780(18) 0.0273(8) Uani 1 1 d . . . . .
C52 C 0.6951(4) 0.2126(4) 0.4889(2) 0.0355(10) Uani 1 1 d . . . . .
H52 H 0.6773 0.2827 0.4977 0.043 Uiso 1 1 calc R . . . .
C21 C 0.6544(4) 0.3080(4) -0.03838(19) 0.0319(9) Uani 1 1 d . . . . .
H21 H 0.5969 0.2510 -0.0614 0.038 Uiso 1 1 calc R . . . .
C49 C 0.2281(4) 0.2573(4) 0.00510(19) 0.0299(9) Uani 1 1 d . . . . .
C51 C 0.6924(4) 0.1654(4) 0.43074(19) 0.0284(9) Uani 1 1 d . . . . .
C40 C 0.0400(4) 0.6044(4) 0.1932(2) 0.0358(10) Uani 1 1 d . . . . .
H40 H -0.0170 0.5477 0.1694 0.043 Uiso 1 1 calc R . . . .
C15 C 0.5419(5) 0.6651(3) 0.35190(19) 0.0326(9) Uani 1 1 d . . . . .
H15A H 0.4596 0.6715 0.3372 0.039 Uiso 0.5 1 calc R . P G 1
H15B H 0.5876 0.7063 0.3325 0.039 Uiso 0.5 1 calc R . P G 1
H15C H 0.4770 0.6763 0.3212 0.039 Uiso 0.5 1 calc R . P H 2
H15D H 0.6122 0.7096 0.3508 0.039 Uiso 0.5 1 calc R . P H 2
C37 C 0.2127(4) 0.7822(4) 0.2627(2) 0.0357(10) Uani 1 1 d . . . . .
H37 H 0.2684 0.8411 0.2852 0.043 Uiso 1 1 calc R . . . .
C22 C 0.7653(5) 0.3224(4) -0.0486(2) 0.0367(10) Uani 1 1 d . . . . .
H22 H 0.7824 0.2735 -0.0789 0.044 Uiso 1 1 calc R . . . .
C45 C 0.0366(4) 0.2361(4) 0.0260(2) 0.0369(10) Uani 1 1 d . . . . .
H45 H -0.0156 0.2590 0.0479 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8512(4) 0.4084(4) -0.0146(2) 0.0348(10) Uani 1 1 d . . . . .
H23 H 0.9247 0.4151 -0.0223 0.042 Uiso 1 1 calc R . . . .
C14 C 0.5589(4) 0.5488(3) 0.33854(18) 0.0261(8) Uani 1 1 d . . . . .
C50 C 0.3388(4) 0.3309(3) 0.03072(17) 0.0254(8) Uani 1 1 d . . . . .
C56 C 0.7219(5) 0.0620(4) 0.4204(2) 0.0435(12) Uani 1 1 d . . . . .
H56 H 0.7216 0.0280 0.3820 0.052 Uiso 1 1 calc R . . . .
C6 C 0.3472(4) 0.0502(4) 0.2545(2) 0.0357(10) Uani 1 1 d . . . . .
H6AA H 0.3638 0.0425 0.2953 0.043 Uiso 0.5 1 calc R . P I 1
H6AB H 0.3721 -0.0103 0.2312 0.043 Uiso 0.5 1 calc R . P I 1
H6BC H 0.3165 0.0613 0.2892 0.043 Uiso 0.5 1 calc R . P J 2
H6BD H 0.4001 -0.0035 0.2580 0.043 Uiso 0.5 1 calc R . P J 2
C18 C 0.5707(5) 0.5291(4) 0.44496(19) 0.0347(10) Uani 1 1 d . . . . .
H18A H 0.6520 0.5415 0.4683 0.042 Uiso 0.5 1 calc R . P K 1
H18B H 0.5269 0.4774 0.4598 0.042 Uiso 0.5 1 calc R . P K 1
H18C H 0.6387 0.5092 0.4703 0.042 Uiso 0.5 1 calc R . P L 2
H18D H 0.5008 0.4988 0.4542 0.042 Uiso 0.5 1 calc R . P L 2
C31 C 0.7632(5) 1.0008(4) 0.2589(3) 0.0433(12) Uani 1 1 d . . . . .
H31 H 0.7798 1.0705 0.2827 0.052 Uiso 1 1 calc R . . . .
C46 C 0.0053(5) 0.1444(5) -0.0203(3) 0.0496(13) Uani 1 1 d . . . . .
H46 H -0.0693 0.1045 -0.0293 0.060 Uiso 1 1 calc R . . . .
C6S C 0.2659(3) 0.4479(3) 0.31824(15) 0.0544(14) Uani 1 1 d . . . . .
H6S H 0.2941 0.4394 0.2846 0.065 Uiso 1 1 calc R . . . .
C5S C 0.2107(3) 0.5369(3) 0.33375(15) 0.0491(13) Uani 1 1 d G . . . .
H5S H 0.2020 0.5879 0.3105 0.059 Uiso 1 1 calc R . . . .
C4S C 0.1684(3) 0.5497(3) 0.38401(15) 0.0449(12) Uani 1 1 d G . . . .
H4S H 0.1315 0.6092 0.3944 0.054 Uiso 1 1 calc R . . . .
C3S C 0.1814(3) 0.4735(3) 0.41878(13) 0.0516(14) Uani 1 1 d G . . . .
H3S H 0.1531 0.4820 0.4524 0.062 Uiso 1 1 calc R . . . .
C2S C 0.2366(3) 0.3845(3) 0.40328(16) 0.0546(15) Uani 1 1 d G . . . .
H2S H 0.2452 0.3335 0.4265 0.065 Uiso 1 1 calc R . . . .
C1S C 0.2788(3) 0.3717(3) 0.35301(18) 0.0553(15) Uani 1 1 d G . . . .
H1S H 0.3157 0.3122 0.3426 0.066 Uiso 1 1 calc R . . . .
C53 C 0.7237(5) 0.1579(5) 0.5346(2) 0.0432(12) Uani 1 1 d . . . . .
H53 H 0.7230 0.1909 0.5730 0.052 Uiso 1 1 calc R . . . .
C38 C 0.0972(5) 0.7715(4) 0.2681(3) 0.0440(12) Uani 1 1 d . . . . .
H38 H 0.0762 0.8239 0.2954 0.053 Uiso 1 1 calc R . . . .
C48 C 0.1962(5) 0.1678(4) -0.0419(2) 0.0432(12) Uani 1 1 d . . . . .
H48 H 0.2478 0.1466 -0.0646 0.052 Uiso 1 1 calc R . . . .
B1 B 0.6540(4) 0.2264(4) 0.3782(2) 0.0256(9) Uani 1 1 d . . . . .
C4 C 0.1911(10) 0.0724(9) 0.1671(5) 0.0413(11) Uiso 0.5 1 d . . P M 1
H4A H 0.2296 0.0244 0.1433 0.050 Uiso 0.5 1 calc R . P M 1
H4B H 0.1074 0.0592 0.1479 0.050 Uiso 0.5 1 calc R . P M 1
C47 C 0.0836(5) 0.1109(5) -0.0538(3) 0.0557(15) Uani 1 1 d . . . . .
H47 H 0.0599 0.0494 -0.0845 0.067 Uiso 1 1 calc R . . . .
C39 C 0.0129(5) 0.6850(4) 0.2340(3) 0.0443(12) Uani 1 1 d . . . . .
H39 H -0.0632 0.6811 0.2386 0.053 Uiso 1 1 calc R . . . .
C55 C 0.7520(6) 0.0073(5) 0.4660(2) 0.0515(15) Uani 1 1 d . . . . .
H55 H 0.7716 -0.0622 0.4576 0.062 Uiso 1 1 calc R . . . .
C54 C 0.7530(5) 0.0553(5) 0.5231(2) 0.0473(13) Uani 1 1 d . . . . .
C10 C 0.9657(9) 0.3598(8) 0.2134(5) 0.0352(10) Uiso 0.5 1 d . . P N 1
H10A H 1.0135 0.3600 0.1855 0.042 Uiso 0.5 1 calc R . P N 1
H10B H 0.9918 0.4255 0.2445 0.042 Uiso 0.5 1 calc R . P N 1
C17 C 0.5210(9) 0.6335(8) 0.4520(4) 0.0326(10) Uiso 0.5 1 d . . P O 1
H17A H 0.5346 0.6668 0.4938 0.039 Uiso 0.5 1 calc R . P O 1
H17B H 0.4368 0.6201 0.4340 0.039 Uiso 0.5 1 calc R . P O 1
C11 C 0.9758(9) 0.2569(8) 0.2405(4) 0.0352(10) Uiso 0.5 1 d . . P N 1
H11A H 0.9300 0.1929 0.2121 0.042 Uiso 0.5 1 calc R . P N 1
H11B H 1.0572 0.2450 0.2519 0.042 Uiso 0.5 1 calc R . P N 1
C16 C 0.5831(9) 0.7106(7) 0.4209(4) 0.0326(10) Uiso 0.5 1 d . . P O 1
H16A H 0.6679 0.7149 0.4346 0.039 Uiso 0.5 1 calc R . P O 1
H16B H 0.5630 0.7829 0.4307 0.039 Uiso 0.5 1 calc R . P O 1
C58 C 0.7857(9) -0.0027(9) 0.5731(4) 0.090(3) Uani 1 1 d . . . . .
H58A H 0.8494 0.0530 0.5990 0.108 Uiso 0.5 1 calc R . P P 2
H58 H 0.7643 -0.0785 0.5511 0.108 Uiso 0.5 1 calc R . P Q 1
C5 C 0.2130(9) 0.0501(9) 0.2300(5) 0.0413(11) Uiso 0.5 1 d . . P M 1
H5A H 0.1698 -0.0196 0.2284 0.050 Uiso 0.5 1 calc R . P M 1
H5B H 0.1862 0.1056 0.2557 0.050 Uiso 0.5 1 calc R . P M 1
C12S C 0.9706(6) 0.7547(7) 0.4632(3) 0.0685(14) Uani 0.5 1 d . U P . .
H12S H 1.0135 0.8015 0.4986 0.082 Uiso 0.5 1 calc R . P . .
C7S C 0.9447(7) 0.6449(8) 0.4609(3) 0.0685(14) Uani 0.5 1 d G U P . .
H7S H 0.9702 0.6182 0.4947 0.082 Uiso 0.5 1 calc R . P . .
C8S C 0.8807(7) 0.5749(6) 0.4081(4) 0.0685(14) Uani 0.5 1 d G . P . .
H8S H 0.8633 0.5014 0.4066 0.082 Uiso 0.5 1 calc R . P . .
C9S C 0.8425(6) 0.6147(7) 0.3576(3) 0.0685(14) Uani 0.5 1 d G . P . .
H9S H 0.7997 0.5679 0.3222 0.082 Uiso 0.5 1 calc R . P . .
C10S C 0.8685(7) 0.7246(8) 0.3599(3) 0.0685(14) Uani 0.5 1 d G . P . .
H10S H 0.8429 0.7512 0.3261 0.082 Uiso 0.5 1 calc R . P . .
C11S C 0.9325(7) 0.7945(6) 0.4127(4) 0.0685(14) Uani 0.5 1 d G . P . .
H11S H 0.9498 0.8680 0.4142 0.082 Uiso 0.5 1 calc R . P . .
C5A C 0.2440(9) 0.0087(9) 0.1977(5) 0.0413(11) Uiso 0.5 1 d . . P M 2
H5AA H 0.2758 -0.0181 0.1645 0.050 Uiso 0.5 1 calc R . P M 2
H5AB H 0.1940 -0.0513 0.2031 0.050 Uiso 0.5 1 calc R . P M 2
O7 O 0.7157(4) 0.0007(4) 0.60999(18) 0.0586(11) Uani 1 1 d . . . . .
C57 C 0.5991(9) -0.0592(8) 0.5792(4) 0.093(3) Uani 1 1 d . U . . .
H57A H 0.5731 -0.0410 0.5414 0.140 Uiso 1 1 calc GR . . . .
H57B H 0.5449 -0.0406 0.6025 0.140 Uiso 1 1 calc GR . . . .
H57C H 0.6025 -0.1355 0.5733 0.140 Uiso 1 1 calc GR . . . .
O8B O 0.8494(9) -0.0769(7) 0.5627(4) 0.059(2) Uani 0.5 1 d . . P R 2
C59 C 0.9258(9) -0.0938(9) 0.6187(4) 0.098(3) Uani 1 1 d . U . . .
H59D H 1.0070 -0.0769 0.6193 0.148 Uiso 0.5 1 calc GR . P R 2
H59E H 0.9098 -0.1681 0.6209 0.148 Uiso 0.5 1 calc GR . P R 2
H59F H 0.9098 -0.0475 0.6520 0.148 Uiso 0.5 1 calc GR . P R 2
H59A H 0.9414 -0.1480 0.5884 0.148 Uiso 0.5 1 calc GR . P R 1
H59B H 0.8643 -0.1242 0.6334 0.148 Uiso 0.5 1 calc GR . P R 1
H59C H 0.9959 -0.0693 0.6506 0.148 Uiso 0.5 1 calc GR . P R 1
O8A O 0.8875(9) 0.0009(9) 0.5929(5) 0.068(3) Uani 0.5 1 d . . P R 1
C17A C 0.5794(9) 0.6529(8) 0.4575(4) 0.0326(10) Uiso 0.5 1 d . . P O 2
H17C H 0.5515 0.6760 0.4924 0.039 Uiso 0.5 1 calc R . P O 2
H17D H 0.6621 0.6828 0.4676 0.039 Uiso 0.5 1 calc R . P O 2
C16A C 0.5172(9) 0.7020(8) 0.4114(4) 0.0326(10) Uiso 0.5 1 d . . P O 2
H16C H 0.5385 0.7800 0.4241 0.039 Uiso 0.5 1 calc R . P O 2
H16D H 0.4333 0.6854 0.4068 0.039 Uiso 0.5 1 calc R . P O 2
C11A C 0.9949(9) 0.3274(8) 0.2529(4) 0.0352(10) Uiso 0.5 1 d . . P N 2
H11C H 1.0244 0.4028 0.2720 0.042 Uiso 0.5 1 calc R . P N 2
H11D H 1.0634 0.2906 0.2540 0.042 Uiso 0.5 1 calc R . P N 2
C10A C 0.9480(9) 0.3252(9) 0.1971(5) 0.0352(10) Uiso 0.5 1 d . . P N 2
H10C H 0.9480 0.2530 0.1743 0.042 Uiso 0.5 1 calc R . P N 2
H10D H 0.9994 0.3748 0.1847 0.042 Uiso 0.5 1 calc R . P N 2
C4A C 0.1740(10) 0.0912(9) 0.1838(5) 0.0413(11) Uiso 0.5 1 d . . P M 2
H4AA H 0.1399 0.1152 0.2165 0.050 Uiso 0.5 1 calc R . P M 2
H4AB H 0.1097 0.0593 0.1490 0.050 Uiso 0.5 1 calc R . P M 2


_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
Hf1 O6 2.089(3) . ?
Hf1 O4 2.074(3) . ?
Hf1 O2 2.108(3) . ?
Hf1 N9 2.236(3) . ?
Hf1 N7 2.240(3) . ?
Hf1 N11 2.241(3) . ?
Hf1 N13 2.244(3) . ?
Fe1 N3 1.905(3) . ?
Fe1 N2 1.907(3) . ?
Fe1 N4 1.914(3) . ?
Fe1 N5 1.906(3) . ?
Fe1 N1 1.910(3) . ?
Fe1 N6 1.936(3) . ?
O6 N6 1.360(4) . ?
O4 N4 1.367(4) . ?
O2 N2 1.354(4) . ?
O3 N3 1.384(4) . ?
O3 B1 1.500(6) . ?
O5 N5 1.381(4) . ?
O5 B1 1.497(5) . ?
N9 C27 1.371(5) . ?
N9 C34 1.381(5) . ?
O1 N1 1.382(4) . ?
O1 B1 1.506(5) . ?
N7 C26 1.377(5) . ?
N7 C19 1.376(5) . ?
N3 C7 1.310(5) . ?
N2 C2 1.311(5) . ?
N11 C42 1.372(5) . ?
N11 C35 1.376(5) . ?
N10 C35 1.326(6) . ?
N10 C34 1.322(5) . ?
N13 C43 1.383(5) . ?
N13 C50 1.372(5) . ?
N8 C27 1.328(5) . ?
N8 C26 1.323(5) . ?
N4 C8 1.315(5) . ?
N5 C13 1.294(5) . ?
N12 C42 1.330(6) . ?
N12 C43 1.319(6) . ?
N1 C1 1.306(5) . ?
N6 C14 1.305(5) . ?
N14 C19 1.323(6) . ?
N14 C50 1.330(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.394(6) . ?
C24 C23 1.384(6) . ?
C25 C26 1.455(6) . ?
C25 C20 1.396(6) . ?
C2 C1 1.444(5) . ?
C2 C3 1.492(6) . ?
C7 C8 1.442(5) . ?
C7 C12 1.496(6) . ?
C28 C27 1.452(6) . ?
C28 C33 1.395(6) . ?
C28 C29 1.397(6) . ?
C1 C6 1.495(6) . ?
C42 C41 1.450(6) . ?
C35 C36 1.457(6) . ?
C34 C33 1.458(6) . ?
C13 C14 1.441(6) . ?
C13 C18 1.487(6) . ?
C36 C41 1.401(6) . ?
C36 C37 1.384(6) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C8 1.493(6) . ?
C9 C10 1.632(11) . ?
C9 C10A 1.486(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(6) . ?
C32 C31 1.392(7) . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 C4 1.536(12) . ?
C3 C4A 1.537(13) . ?
C43 C44 1.459(6) . ?
C41 C40 1.399(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11 1.520(10) . ?
C12 C11A 1.577(11) . ?
C44 C49 1.392(6) . ?
C44 C45 1.396(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(7) . ?
C19 C20 1.454(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.394(8) . ?
C20 C21 1.392(6) . ?
C52 H52 0.9300 . ?
C52 C51 1.390(6) . ?
C52 C53 1.397(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(7) . ?
C49 C50 1.460(6) . ?
C49 C48 1.382(7) . ?
C51 C56 1.383(7) . ?
C51 B1 1.597(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.385(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 C14 1.494(6) . ?
C15 C16 1.570(10) . ?
C15 C16A 1.509(10) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.394(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(7) . ?
C23 H23 0.9300 . ?
C56 H56 0.9300 . ?
C56 C55 1.396(7) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C5 1.554(11) . ?
C6 C5A 1.553(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C17 1.498(10) . ?
C18 C17A 1.534(10) . ?
C31 H31 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.401(9) . ?
C6S H6S 0.9300 . ?
C6S C5S 1.3900 . ?
C6S C1S 1.3900 . ?
C5S H5S 0.9300 . ?
C5S C4S 1.3900 . ?
C4S H4S 0.9300 . ?
C4S C3S 1.3900 . ?
C3S H3S 0.9300 . ?
C3S C2S 1.3900 . ?
C2S H2S 0.9300 . ?
C2S C1S 1.3900 . ?
C1S H1S 0.9300 . ?
C53 H53 0.9300 . ?
C53 C54 1.374(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.545(15) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.374(8) . ?
C54 C58 1.514(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.572(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.569(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C58 H58A 0.9800 . ?
C58 H58 0.9800 . ?
C58 O7 1.340(8) . ?
C58 O8B 1.284(11) . ?
C58 O8A 1.177(13) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C12S H12S 0.9300 . ?
C12S C7S 1.3900 . ?
C12S C11S 1.3900 . ?
C7S H7S 0.9300 . ?
C7S C8S 1.3900 . ?
C8S H8S 0.9300 . ?
C8S C9S 1.3900 . ?
C9S H9S 0.9300 . ?
C9S C10S 1.3900 . ?
C10S H10S 0.9300 . ?
C10S C11S 1.3900 . ?
C11S H11S 0.9300 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C4A 1.437(15) . ?
O7 C57 1.457(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
O8B C59 1.489(11) . ?
C59 H59D 0.9600 . ?
C59 H59E 0.9600 . ?
C59 H59F 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 O8A 1.516(12) . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C17A C16A 1.451(13) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C10A 1.307(14) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?

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
O6 Hf1 O2 82.79(11) . . ?
O6 Hf1 N9 72.68(11) . . ?
O6 Hf1 N7 126.77(12) . . ?
O6 Hf1 N11 90.40(11) . . ?
O6 Hf1 N13 157.36(12) . . ?
O4 Hf1 O6 83.36(11) . . ?
O4 Hf1 O2 84.57(11) . . ?
O4 Hf1 N9 116.26(12) . . ?
O4 Hf1 N7 74.32(11) . . ?
O4 Hf1 N11 162.77(12) . . ?
O4 Hf1 N13 104.21(11) . . ?
O2 Hf1 N9 144.82(12) . . ?
O2 Hf1 N7 139.81(12) . . ?
O2 Hf1 N11 78.71(11) . . ?
O2 Hf1 N13 76.84(11) . . ?
N9 Hf1 N7 75.20(12) . . ?
N9 Hf1 N11 76.69(12) . . ?
N9 Hf1 N13 120.25(12) . . ?
N7 Hf1 N11 121.67(12) . . ?
N7 Hf1 N13 75.82(12) . . ?
N11 Hf1 N13 76.11(12) . . ?
N3 Fe1 N2 156.22(14) . . ?
N3 Fe1 N4 79.12(14) . . ?
N3 Fe1 N5 86.06(14) . . ?
N3 Fe1 N1 86.28(14) . . ?
N3 Fe1 N6 112.31(14) . . ?
N2 Fe1 N4 89.34(14) . . ?
N2 Fe1 N1 79.13(13) . . ?
N2 Fe1 N6 87.82(14) . . ?
N4 Fe1 N6 88.42(14) . . ?
N5 Fe1 N2 111.27(14) . . ?
N5 Fe1 N4 154.79(15) . . ?
N5 Fe1 N1 85.99(14) . . ?
N5 Fe1 N6 78.43(14) . . ?
N1 Fe1 N4 112.98(14) . . ?
N1 Fe1 N6 154.52(15) . . ?
N6 O6 Hf1 123.7(2) . . ?
N4 O4 Hf1 124.9(2) . . ?
N2 O2 Hf1 124.6(2) . . ?
N3 O3 B1 111.3(3) . . ?
N5 O5 B1 111.6(3) . . ?
C27 N9 Hf1 123.2(3) . . ?
C27 N9 C34 107.8(3) . . ?
C34 N9 Hf1 123.2(3) . . ?
N1 O1 B1 111.4(3) . . ?
C26 N7 Hf1 121.3(3) . . ?
C19 N7 Hf1 123.5(3) . . ?
C19 N7 C26 107.5(3) . . ?
O3 N3 Fe1 123.6(2) . . ?
C7 N3 Fe1 118.8(3) . . ?
C7 N3 O3 116.8(3) . . ?
O2 N2 Fe1 125.7(2) . . ?
C2 N2 Fe1 117.8(3) . . ?
C2 N2 O2 116.2(3) . . ?
C42 N11 Hf1 124.4(3) . . ?
C42 N11 C35 107.9(3) . . ?
C35 N11 Hf1 123.6(3) . . ?
C34 N10 C35 122.8(4) . . ?
C43 N13 Hf1 122.9(3) . . ?
C50 N13 Hf1 124.2(3) . . ?
C50 N13 C43 107.8(3) . . ?
C26 N8 C27 121.9(4) . . ?
O4 N4 Fe1 126.6(2) . . ?
C8 N4 Fe1 117.3(3) . . ?
C8 N4 O4 114.9(3) . . ?
O5 N5 Fe1 123.1(2) . . ?
C13 N5 Fe1 119.2(3) . . ?
C13 N5 O5 116.7(3) . . ?
C43 N12 C42 122.3(4) . . ?
O1 N1 Fe1 123.1(2) . . ?
C1 N1 Fe1 118.6(3) . . ?
C1 N1 O1 116.8(3) . . ?
O6 N6 Fe1 126.1(2) . . ?
C14 N6 Fe1 117.4(3) . . ?
C14 N6 O6 115.9(3) . . ?
C19 N14 C50 122.3(4) . . ?
C25 C24 H24 121.4 . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.1(4) . . ?
C24 C25 C26 132.3(4) . . ?
C24 C25 C20 121.6(4) . . ?
C20 C25 C26 106.1(4) . . ?
N2 C2 C1 112.7(3) . . ?
N2 C2 C3 124.4(4) . . ?
C1 C2 C3 122.9(4) . . ?
N3 C7 C8 111.5(3) . . ?
N3 C7 C12 126.5(4) . . ?
C8 C7 C12 122.0(4) . . ?
C33 C28 C27 106.5(4) . . ?
C33 C28 C29 120.7(4) . . ?
C29 C28 C27 132.8(4) . . ?
N9 C27 C28 109.9(4) . . ?
N8 C27 N9 127.4(4) . . ?
N8 C27 C28 122.7(4) . . ?
N7 C26 C25 109.9(4) . . ?
N8 C26 N7 127.6(4) . . ?
N8 C26 C25 122.4(4) . . ?
N1 C1 C2 111.5(3) . . ?
N1 C1 C6 126.6(4) . . ?
C2 C1 C6 121.8(4) . . ?
N11 C42 C41 109.5(4) . . ?
N12 C42 N11 127.9(4) . . ?
N12 C42 C41 122.5(4) . . ?
N11 C35 C36 109.6(4) . . ?
N10 C35 N11 127.4(4) . . ?
N10 C35 C36 122.9(4) . . ?
N9 C34 C33 109.3(4) . . ?
N10 C34 N9 128.7(4) . . ?
N10 C34 C33 122.0(4) . . ?
N5 C13 C14 112.2(4) . . ?
N5 C13 C18 125.2(4) . . ?
C14 C13 C18 122.6(4) . . ?
C41 C36 C35 105.9(4) . . ?
C37 C36 C35 132.6(4) . . ?
C37 C36 C41 121.5(4) . . ?
H9AA C9 H9AB 108.4 . . ?
H9BC C9 H9BD 107.7 . . ?
C8 C9 H9AA 110.0 . . ?
C8 C9 H9AB 110.0 . . ?
C8 C9 H9BC 108.8 . . ?
C8 C9 H9BD 108.8 . . ?
C8 C9 C10 108.4(5) . . ?
C10 C9 H9AA 110.0 . . ?
C10 C9 H9AB 110.0 . . ?
C10A C9 H9BC 108.8 . . ?
C10A C9 H9BD 108.8 . . ?
C10A C9 C8 113.7(5) . . ?
C33 C32 H32 121.7 . . ?
C31 C32 H32 121.7 . . ?
C31 C32 C33 116.7(5) . . ?
N4 C8 C7 112.6(4) . . ?
N4 C8 C9 124.4(4) . . ?
C7 C8 C9 123.0(4) . . ?
C2 C3 H3AA 109.2 . . ?
C2 C3 H3AB 109.2 . . ?
C2 C3 H3BC 109.5 . . ?
C2 C3 H3BD 109.5 . . ?
C2 C3 C4 111.8(5) . . ?
C2 C3 C4A 110.8(5) . . ?
H3AA C3 H3AB 107.9 . . ?
H3BC C3 H3BD 108.1 . . ?
C4 C3 H3AA 109.2 . . ?
C4 C3 H3AB 109.2 . . ?
C4A C3 H3BC 109.5 . . ?
C4A C3 H3BD 109.5 . . ?
N13 C43 C44 109.5(4) . . ?
N12 C43 N13 128.3(4) . . ?
N12 C43 C44 122.1(4) . . ?
C36 C41 C42 106.9(4) . . ?
C40 C41 C42 132.1(4) . . ?
C40 C41 C36 121.0(4) . . ?
C7 C12 H12A 109.4 . . ?
C7 C12 H12B 109.4 . . ?
C7 C12 H12C 110.4 . . ?
C7 C12 H12D 110.4 . . ?
C7 C12 C11 111.3(5) . . ?
C7 C12 C11A 106.6(5) . . ?
H12A C12 H12B 108.0 . . ?
H12C C12 H12D 108.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11A C12 H12C 110.4 . . ?
C11A C12 H12D 110.4 . . ?
C28 C33 C34 106.6(4) . . ?
C32 C33 C28 122.1(4) . . ?
C32 C33 C34 131.3(4) . . ?
C49 C44 C43 106.2(4) . . ?
C49 C44 C45 121.5(4) . . ?
C45 C44 C43 132.3(4) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 C28 117.4(4) . . ?
C30 C29 H29 121.3 . . ?
N7 C19 C20 109.6(4) . . ?
N14 C19 N7 127.8(4) . . ?
N14 C19 C20 122.6(4) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C25 C20 C19 106.8(4) . . ?
C21 C20 C25 121.1(4) . . ?
C21 C20 C19 132.2(4) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.9(4) . . ?
C53 C52 H52 119.1 . . ?
C20 C21 H21 121.4 . . ?
C22 C21 C20 117.2(4) . . ?
C22 C21 H21 121.4 . . ?
C44 C49 C50 107.0(4) . . ?
C48 C49 C44 121.9(4) . . ?
C48 C49 C50 131.1(4) . . ?
C52 C51 B1 121.6(4) . . ?
C56 C51 C52 116.7(4) . . ?
C56 C51 B1 121.7(4) . . ?
C41 C40 H40 121.3 . . ?
C39 C40 C41 117.3(5) . . ?
C39 C40 H40 121.3 . . ?
H15A C15 H15B 108.3 . . ?
H15C C15 H15D 107.7 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 H15C 108.8 . . ?
C14 C15 H15D 108.8 . . ?
C14 C15 C16 108.8(5) . . ?
C14 C15 C16A 113.6(5) . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C16A C15 H15C 108.8 . . ?
C16A C15 H15D 108.8 . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(5) . . ?
C38 C37 H37 121.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.5(4) . . ?
C23 C22 H22 119.3 . . ?
C44 C45 H45 121.6 . . ?
C46 C45 C44 116.7(5) . . ?
C46 C45 H45 121.6 . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
N6 C14 C13 112.3(4) . . ?
N6 C14 C15 125.4(4) . . ?
C13 C14 C15 122.4(4) . . ?
N13 C50 C49 109.3(4) . . ?
N14 C50 N13 127.9(4) . . ?
N14 C50 C49 122.8(4) . . ?
C51 C56 H56 119.1 . . ?
C51 C56 C55 121.8(5) . . ?
C55 C56 H56 119.1 . . ?
C1 C6 H6AA 109.8 . . ?
C1 C6 H6AB 109.8 . . ?
C1 C6 H6BC 109.7 . . ?
C1 C6 H6BD 109.7 . . ?
C1 C6 C5 109.2(5) . . ?
C1 C6 C5A 109.9(5) . . ?
H6AA C6 H6AB 108.3 . . ?
H6BC C6 H6BD 108.2 . . ?
C5 C6 H6AA 109.8 . . ?
C5 C6 H6AB 109.8 . . ?
C5A C6 H6BC 109.7 . . ?
C5A C6 H6BD 109.7 . . ?
C13 C18 H18A 109.4 . . ?
C13 C18 H18B 109.4 . . ?
C13 C18 H18C 109.4 . . ?
C13 C18 H18D 109.4 . . ?
C13 C18 C17 111.3(5) . . ?
C13 C18 C17A 111.1(5) . . ?
H18A C18 H18B 108.0 . . ?
H18C C18 H18D 108.0 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17A C18 H18C 109.4 . . ?
C17A C18 H18D 109.4 . . ?
C32 C31 C30 121.7(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(5) . . ?
C47 C46 H46 119.3 . . ?
C5S C6S H6S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(5) . . ?
C54 C53 H53 119.9 . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.9(5) . . ?
C39 C38 H38 119.1 . . ?
C49 C48 H48 121.5 . . ?
C49 C48 C47 117.0(5) . . ?
C47 C48 H48 121.5 . . ?
O3 B1 O1 109.6(3) . . ?
O3 B1 C51 110.1(3) . . ?
O5 B1 O3 110.8(3) . . ?
O5 B1 O1 109.5(3) . . ?
O5 B1 C51 108.3(3) . . ?
O1 B1 C51 108.5(3) . . ?
C3 C4 H4A 109.9 . . ?
C3 C4 H4B 109.9 . . ?
C3 C4 C5 109.0(8) . . ?
H4A C4 H4B 108.3 . . ?
C5 C4 H4A 109.9 . . ?
C5 C4 H4B 109.9 . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(5) . . ?
C48 C47 H47 119.3 . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C56 C55 H55 119.8 . . ?
C54 C55 C56 120.5(5) . . ?
C54 C55 H55 119.8 . . ?
C53 C54 C58 119.7(6) . . ?
C55 C54 C53 119.0(5) . . ?
C55 C54 C58 121.2(6) . . ?
C9 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C11 C10 C9 105.9(7) . . ?
C11 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C18 C17 C16 108.3(7) . . ?
H17A C17 H17B 108.4 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C12 C11 C10 105.1(7) . . ?
C12 C11 H11A 110.7 . . ?
C12 C11 H11B 110.7 . . ?
C10 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
C17 C16 C15 109.2(7) . . ?
C17 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C54 C58 H58A 97.1 . . ?
C54 C58 H58 100.8 . . ?
O7 C58 C54 116.6(6) . . ?
O7 C58 H58A 97.1 . . ?
O7 C58 H58 100.8 . . ?
O8B C58 C54 113.4(7) . . ?
O8B C58 H58A 97.1 . . ?
O8B C58 O7 125.5(7) . . ?
O8A C58 C54 114.8(8) . . ?
O8A C58 H58 100.8 . . ?
O8A C58 O7 118.4(9) . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
C4 C5 C6 108.4(8) . . ?
C4 C5 H5A 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C7S C12S H12S 120.0 . . ?
C7S C12S C11S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C6 C5A H5AA 109.0 . . ?
C6 C5A H5AB 109.0 . . ?
H5AA C5A H5AB 107.8 . . ?
C4A C5A C6 112.7(8) . . ?
C4A C5A H5AA 109.0 . . ?
C4A C5A H5AB 109.0 . . ?
C58 O7 C57 110.7(7) . . ?
O7 C57 H57A 109.5 . . ?
O7 C57 H57B 109.5 . . ?
O7 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 O8B C59 111.4(8) . . ?
O8B C59 H59D 109.5 . . ?
O8B C59 H59E 109.5 . . ?
O8B C59 H59F 109.5 . . ?
H59D C59 H59E 109.5 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O8A C59 H59A 109.5 . . ?
O8A C59 H59B 109.5 . . ?
O8A C59 H59C 109.5 . . ?
C58 O8A C59 116.3(10) . . ?
C18 C17A H17C 107.7 . . ?
C18 C17A H17D 107.7 . . ?
H17C C17A H17D 107.1 . . ?
C16A C17A C18 118.5(8) . . ?
C16A C17A H17C 107.7 . . ?
C16A C17A H17D 107.7 . . ?
C15 C16A H16C 108.7 . . ?
C15 C16A H16D 108.7 . . ?
C17A C16A C15 114.2(8) . . ?
C17A C16A H16C 108.7 . . ?
C17A C16A H16D 108.7 . . ?
H16C C16A H16D 107.6 . . ?
C12 C11A H11C 106.3 . . ?
C12 C11A H11D 106.3 . . ?
H11C C11A H11D 106.4 . . ?
C10A C11A C12 124.3(9) . . ?
C10A C11A H11C 106.3 . . ?
C10A C11A H11D 106.3 . . ?
C9 C10A H10C 107.7 . . ?
C9 C10A H10D 107.7 . . ?
C11A C10A C9 118.4(9) . . ?
C11A C10A H10C 107.7 . . ?
C11A C10A H10D 107.7 . . ?
H10C C10A H10D 107.1 . . ?
C3 C4A H4AA 108.5 . . ?
C3 C4A H4AB 108.5 . . ?
C5A C4A C3 115.3(9) . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.067 0.783 0.133 7 0 ' '
2 0.500 1.000 1.000 289 64 ' '
3 0.503 0.106 0.658 10 1 ' '
4 0.497 0.894 0.342 10 1 ' '
5 0.933 0.217 0.867 7 0 ' '

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene : iso-octane'
####################################################################### 
# 
# 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_ac90
_database_code_depnum_ccdc_archive 'CCDC 2162542'
loop_
_audit_author_name
_audit_author_address
'Anna V. Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2022-03-28 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C63 H50 B Fe N17 O7 Zr'
_chemical_formula_sum            'C63 H50 B Fe N17 O7 Zr'
_chemical_formula_weight         1315.08
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.989(3)
_cell_length_b                   12.810(2)
_cell_length_c                   29.843(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.223(6)
_cell_angle_gamma                90
_cell_volume                     8183(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9272
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.945
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1365 before and 0.0819 after correction.
The Ratio of minimum to maximum transmission is 0.7744.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1707
_diffrn_reflns_av_unetI/netI     0.2531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            100915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.689
_diffrn_reflns_theta_min         2.056
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7442
_reflns_number_total             25163
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         25163
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2097
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1161
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C5A) = Uiso(C5) = Uiso(C4) = Uiso(C4A)
Uanis(C41) = Uanis(C42)
3. Others
 Fixed Sof: H3BC(0.5) H3BD(0.5) H3AA(0.5) H3AB(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 C5(0.5) H5A(0.5) H5B(0.5) H6AA(0.5) H6AB(0.5) H6BC(0.5) H6BD(0.5) H9AA(0.5)
 H9AB(0.5) H9BC(0.5) H9BD(0.5) C10(0.5) H10A(0.5) H10B(0.5) C11(0.5) H11A(0.5)
 H11B(0.5) H12C(0.5) H12D(0.5) H12A(0.5) H12B(0.5) H15C(0.5) H15D(0.5)
 H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) H18D(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C4A(0.5)
 H4AA(0.5) H4AB(0.5) C17A(0.5) H17C(0.5) H17D(0.5) C16A(0.5) H16C(0.5)
 H16D(0.5) C11A(0.5) H11C(0.5) H11D(0.5) C10A(0.5) H10C(0.5) H10D(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3BC,H3BD), C3(H3AA,H3AB), C4(H4A,H4B), C5(H5A,H5B), C6(H6AA,H6AB),
 C6(H6BC,H6BD), C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12C,H12D), C12(H12A,H12B), C15(H15C,H15D), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C18(H18C,H18D), C5A(H5AA,H5AB), C4A(H4AA,
 H4AB), C17A(H17C,H17D), C16A(H16C,H16D), C11A(H11C,H11D), C10A(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C28(H28), C29(H29),
 C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C42(H42), C43(H43),
  C44(H44), C45(H45), C50(H50), C51(H51), C52(H52), C53(H53), C58(H58),
 C59(H59), C60(H60), C61(H61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.84155(2) 0.40708(3) 0.49719(2) 0.04838(12) Uani 1 1 d . . . . .
Fe1 Fe 0.69906(2) 0.46227(4) 0.54491(2) 0.04163(15) Uani 1 1 d . . . . .
O1 O 0.63817(11) 0.48471(19) 0.62084(8) 0.0545(7) Uani 1 1 d . . . . .
O2 O 0.83231(10) 0.50203(18) 0.55247(8) 0.0531(7) Uani 1 1 d . . . . .
O3 O 0.59884(11) 0.60008(19) 0.55530(8) 0.0547(7) Uani 1 1 d . . . . .
O4 O 0.75651(11) 0.4710(2) 0.46455(8) 0.0590(7) Uani 1 1 d . . . . .
O5 O 0.57124(10) 0.4154(2) 0.55012(8) 0.0518(7) Uani 1 1 d . . . . .
O6 O 0.78628(11) 0.30537(18) 0.52611(8) 0.0578(7) Uani 1 1 d . . . . .
O7 O 0.26909(15) 0.8099(3) 0.74137(10) 0.0985(11) Uani 1 1 d . . . . .
N1 N 0.69409(14) 0.4785(2) 0.60727(10) 0.0487(8) Uani 1 1 d . . . . .
N2 N 0.78336(13) 0.4977(2) 0.57378(11) 0.0476(8) Uani 1 1 d . . . . .
N3 N 0.64515(13) 0.5786(2) 0.53179(11) 0.0489(8) Uani 1 1 d . . . . .
N4 N 0.71308(13) 0.5119(2) 0.48684(10) 0.0487(8) Uani 1 1 d . . . . .
N5 N 0.62463(13) 0.3805(3) 0.53771(10) 0.0467(8) Uani 1 1 d . . . . .
N6 N 0.72810(14) 0.3282(2) 0.53123(10) 0.0500(8) Uani 1 1 d . . . . .
N7 N 0.36804(14) 0.6772(3) 0.68461(12) 0.0616(10) Uani 1 1 d . . . . .
N8 N 0.31477(15) 0.7215(2) 0.69383(12) 0.0685(10) Uani 1 1 d . . . . .
H8 H 0.2817 0.7258 0.6720 0.082 Uiso 1 1 calc R . . . .
N9 N 0.4503(3) 0.6709(5) 0.85625(17) 0.1289(18) Uani 1 1 d . . . . .
N10 N 0.85163(13) 0.4570(3) 0.42608(11) 0.0493(8) Uani 1 1 d . . . . .
N11 N 0.80786(14) 0.3057(3) 0.38037(11) 0.0537(9) Uani 1 1 d . . . . .
N12 N 0.84918(14) 0.2564(3) 0.45958(12) 0.0517(9) Uani 1 1 d . . . . .
N13 N 0.89106(17) 0.1413(3) 0.52386(15) 0.0614(10) Uani 1 1 d . . . . .
N14 N 0.92025(15) 0.3201(3) 0.54458(11) 0.0551(9) Uani 1 1 d . . . . .
N15 N 0.98009(15) 0.4648(4) 0.58527(12) 0.0629(10) Uani 1 1 d . . . . .
N16 N 0.92221(14) 0.5201(3) 0.50939(12) 0.0518(9) Uani 1 1 d . . . . .
N17 N 0.88771(17) 0.6333(3) 0.44402(14) 0.0583(10) Uani 1 1 d . . . . .
C1 C 0.74406(18) 0.5025(3) 0.63812(13) 0.0473(10) Uani 1 1 d . . . . .
C2 C 0.79737(17) 0.5060(3) 0.61873(14) 0.0477(10) Uani 1 1 d . . . . .
C3 C 0.86188(17) 0.5228(4) 0.64762(13) 0.0767(14) Uani 1 1 d . . . . .
H3BC H 0.8768 0.5913 0.6413 0.092 Uiso 0.5 1 calc R . P A 2
H3BD H 0.8899 0.4710 0.6399 0.092 Uiso 0.5 1 calc R . P A 2
H3AA H 0.8856 0.5659 0.6310 0.092 Uiso 0.5 1 calc R . P B 1
H3AB H 0.8831 0.4563 0.6541 0.092 Uiso 0.5 1 calc R . P B 1
C4 C 0.8619(4) 0.5145(7) 0.6988(3) 0.0671(13) Uiso 0.5 1 d . . P C 2
H4A H 0.9016 0.5391 0.7171 0.081 Uiso 0.5 1 calc R . P C 2
H4B H 0.8570 0.4421 0.7067 0.081 Uiso 0.5 1 calc R . P C 2
C5 C 0.8145(4) 0.5166(7) 0.7172(3) 0.0671(13) Uiso 0.5 1 d . . P C 1
H5A H 0.8174 0.5446 0.7478 0.081 Uiso 0.5 1 calc R . P C 1
H5B H 0.8263 0.4435 0.7200 0.081 Uiso 0.5 1 calc R . P C 1
C6 C 0.74595(17) 0.5281(3) 0.68758(12) 0.0657(12) Uani 1 1 d . . . . .
H6AA H 0.7185 0.4814 0.6992 0.079 Uiso 0.5 1 calc R . P C 1
H6AB H 0.7315 0.5990 0.6898 0.079 Uiso 0.5 1 calc R . P C 1
H6BC H 0.7409 0.4647 0.7041 0.079 Uiso 0.5 1 calc R . P C 2
H6BD H 0.7118 0.5749 0.6892 0.079 Uiso 0.5 1 calc R . P C 2
C7 C 0.64055(17) 0.6307(3) 0.49458(14) 0.0496(11) Uani 1 1 d . . . . .
C8 C 0.68501(17) 0.5954(3) 0.46926(13) 0.0545(11) Uani 1 1 d . . . . .
C9 C 0.6960(2) 0.6471(3) 0.42706(14) 0.0807(15) Uani 1 1 d . . . . .
H9AA H 0.7040 0.5951 0.4055 0.097 Uiso 0.5 1 calc R . P D 1
H9AB H 0.7319 0.6931 0.4349 0.097 Uiso 0.5 1 calc R . P D 1
H9BC H 0.6758 0.6080 0.3999 0.097 Uiso 0.5 1 calc R . P E 2
H9BD H 0.7404 0.6505 0.4282 0.097 Uiso 0.5 1 calc R . P E 2
C10 C 0.6366(5) 0.7103(7) 0.4053(3) 0.082(3) Uiso 0.5 1 d . . P F 1
H10A H 0.6453 0.7528 0.3806 0.098 Uiso 0.5 1 calc R . P F 1
H10B H 0.6036 0.6618 0.3918 0.098 Uiso 0.5 1 calc R . P F 1
C11 C 0.5939(4) 0.7358(8) 0.4254(3) 0.065(3) Uiso 0.5 1 d . . P F 2
H11A H 0.5673 0.7950 0.4141 0.078 Uiso 0.5 1 calc R . P F 2
H11B H 0.5793 0.6758 0.4060 0.078 Uiso 0.5 1 calc R . P F 2
C12 C 0.5933(2) 0.7126(3) 0.47560(14) 0.0748(14) Uani 1 1 d . . . . .
H12C H 0.6026 0.7759 0.4937 0.090 Uiso 0.5 1 calc R . P F 2
H12D H 0.5521 0.6887 0.4775 0.090 Uiso 0.5 1 calc R . P F 2
H12A H 0.5875 0.7575 0.5004 0.090 Uiso 0.5 1 calc R . P F 1
H12B H 0.5536 0.6793 0.4624 0.090 Uiso 0.5 1 calc R . P F 1
C13 C 0.62632(18) 0.2836(4) 0.52681(13) 0.0528(11) Uani 1 1 d . . . . .
C14 C 0.68674(19) 0.2531(3) 0.52036(13) 0.0536(11) Uani 1 1 d . . . . .
C15 C 0.6991(2) 0.1480(3) 0.50213(16) 0.0849(15) Uani 1 1 d . . . . .
H15C H 0.7251 0.1071 0.5265 0.102 Uiso 0.5 1 calc R . P G 2
H15D H 0.7213 0.1563 0.4777 0.102 Uiso 0.5 1 calc R . P G 2
H15A H 0.7408 0.1249 0.5171 0.102 Uiso 0.5 1 calc R . P H 1
H15B H 0.6966 0.1525 0.4693 0.102 Uiso 0.5 1 calc R . P H 1
C16 C 0.6347(5) 0.0888(8) 0.4828(3) 0.084(3) Uiso 0.5 1 d . . P I 2
H16A H 0.6132 0.1196 0.4538 0.101 Uiso 0.5 1 calc R . P I 2
H16B H 0.6426 0.0159 0.4774 0.101 Uiso 0.5 1 calc R . P I 2
C17 C 0.5826(4) 0.1173(7) 0.4883(4) 0.086(3) Uiso 0.5 1 d . . P I 1
H17A H 0.5815 0.1450 0.4578 0.103 Uiso 0.5 1 calc R . P I 1
H17B H 0.5504 0.0645 0.4859 0.103 Uiso 0.5 1 calc R . P I 1
C18 C 0.57345(19) 0.2079(3) 0.52275(15) 0.0726(13) Uani 1 1 d . . . . .
H18A H 0.5339 0.2432 0.5111 0.087 Uiso 0.5 1 calc R . P I 1
H18B H 0.5732 0.1787 0.5527 0.087 Uiso 0.5 1 calc R . P I 1
H18C H 0.5402 0.2264 0.4965 0.087 Uiso 0.5 1 calc R . P I 2
H18D H 0.5569 0.2115 0.5502 0.087 Uiso 0.5 1 calc R . P I 2
C19 C 0.52480(17) 0.5359(3) 0.59983(13) 0.0492(10) Uani 1 1 d . . . . .
C20 C 0.52479(19) 0.5500(4) 0.64626(14) 0.0815(15) Uani 1 1 d . . . . .
H20 H 0.5610 0.5351 0.6683 0.098 Uiso 1 1 calc R . . . .
C21 C 0.4735(2) 0.5849(4) 0.66044(14) 0.0869(16) Uani 1 1 d . . . . .
H21 H 0.4757 0.5936 0.6917 0.104 Uiso 1 1 calc R . . . .
C22 C 0.41879(17) 0.6075(3) 0.62915(14) 0.0521(11) Uani 1 1 d . . . . .
C23 C 0.41683(17) 0.5923(3) 0.58360(13) 0.0576(11) Uani 1 1 d . . . . .
H23 H 0.3800 0.6050 0.5618 0.069 Uiso 1 1 calc R . . . .
C24 C 0.46919(18) 0.5583(3) 0.56980(13) 0.0575(12) Uani 1 1 d . . . . .
H24 H 0.4666 0.5500 0.5385 0.069 Uiso 1 1 calc R . . . .
C25 C 0.36517(19) 0.6512(3) 0.64333(15) 0.0618(12) Uani 1 1 d . . . . .
H25 H 0.3279 0.6603 0.6215 0.074 Uiso 1 1 calc R . . . .
C26 C 0.3129(2) 0.7586(4) 0.73629(16) 0.0697(13) Uani 1 1 d . . . . .
C27 C 0.3642(2) 0.7278(4) 0.77601(17) 0.0751(14) Uani 1 1 d . . . . .
C28 C 0.3864(3) 0.6272(5) 0.7828(2) 0.1109(19) Uani 1 1 d . . . . .
H28 H 0.3731 0.5768 0.7602 0.133 Uiso 1 1 calc R . . . .
C29 C 0.4286(4) 0.6014(5) 0.8232(3) 0.138(2) Uani 1 1 d . . . . .
H29 H 0.4424 0.5327 0.8276 0.166 Uiso 1 1 calc R . . . .
C30 C 0.4299(3) 0.7617(5) 0.8487(2) 0.134(3) Uani 1 1 d . . . . .
H30 H 0.4460 0.8124 0.8705 0.161 Uiso 1 1 calc R . . . .
C31 C 0.3854(3) 0.7929(5) 0.8108(2) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.3700 0.8607 0.8094 0.133 Uiso 1 1 calc R . . . .
C32 C 0.85858(19) 0.5600(4) 0.41563(16) 0.0517(11) Uani 1 1 d . . . . .
C33 C 0.83005(19) 0.5773(4) 0.36792(16) 0.0573(11) Uani 1 1 d . . . . .
C34 C 0.8235(2) 0.6676(4) 0.34108(19) 0.0814(14) Uani 1 1 d . . . . .
H34 H 0.8377 0.7320 0.3537 0.098 Uiso 1 1 calc R . . . .
C35 C 0.7952(3) 0.6571(5) 0.2950(2) 0.0995(18) Uani 1 1 d . . . . .
H35 H 0.7882 0.7161 0.2764 0.119 Uiso 1 1 calc R . . . .
C36 C 0.7770(3) 0.5608(5) 0.27616(18) 0.1055(19) Uani 1 1 d . . . . .
H36 H 0.7597 0.5562 0.2447 0.127 Uiso 1 1 calc R . . . .
C37 C 0.7833(2) 0.4726(4) 0.30179(18) 0.0858(15) Uani 1 1 d . . . . .
H37 H 0.7709 0.4079 0.2887 0.103 Uiso 1 1 calc R . . . .
C38 C 0.80899(19) 0.4832(4) 0.34829(17) 0.0600(12) Uani 1 1 d . . . . .
C39 C 0.82185(17) 0.4065(4) 0.38565(15) 0.0521(10) Uani 1 1 d . . . . .
C40 C 0.82239(18) 0.2353(3) 0.41410(16) 0.0503(11) Uani 1 1 d . . . . .
C41 C 0.81498(19) 0.1258(3) 0.40632(17) 0.0685(9) Uani 1 1 d . . . . .
C42 C 0.79493(18) 0.0665(3) 0.36703(16) 0.0685(9) Uani 1 1 d . . . . .
H42 H 0.7815 0.0978 0.3383 0.082 Uiso 1 1 calc R . . . .
C43 C 0.7954(2) -0.0398(4) 0.3717(2) 0.1090(19) Uani 1 1 d . . . . .
H43 H 0.7819 -0.0812 0.3457 0.131 Uiso 1 1 calc R . . . .
C44 C 0.8158(3) -0.0878(4) 0.4148(2) 0.1047(18) Uani 1 1 d . . . . .
H44 H 0.8138 -0.1600 0.4171 0.126 Uiso 1 1 calc R . . . .
C45 C 0.8386(2) -0.0295(4) 0.45337(19) 0.0870(15) Uani 1 1 d . . . . .
H45 H 0.8542 -0.0610 0.4818 0.104 Uiso 1 1 calc R . . . .
C46 C 0.83748(18) 0.0789(4) 0.44863(16) 0.0625(12) Uani 1 1 d . . . . .
C47 C 0.85981(19) 0.1598(3) 0.48151(17) 0.0552(11) Uani 1 1 d . . . . .
C48 C 0.9204(2) 0.2138(4) 0.55206(16) 0.0600(12) Uani 1 1 d . . . . .
C49 C 0.9637(2) 0.1916(5) 0.59552(17) 0.0711(14) Uani 1 1 d . . . . .
C50 C 0.9813(2) 0.0982(4) 0.6181(2) 0.0976(16) Uani 1 1 d . . . . .
H50 H 0.9647 0.0345 0.6064 0.117 Uiso 1 1 calc R . . . .
C51 C 1.0261(3) 0.1063(6) 0.6602(2) 0.127(2) Uani 1 1 d . . . . .
H51 H 1.0393 0.0454 0.6765 0.152 Uiso 1 1 calc R . . . .
C52 C 1.0513(3) 0.1994(7) 0.6783(2) 0.134(3) Uani 1 1 d . . . . .
H52 H 1.0810 0.2009 0.7060 0.160 Uiso 1 1 calc R . . . .
C53 C 1.0323(2) 0.2894(5) 0.65512(18) 0.0982(18) Uani 1 1 d . . . . .
H53 H 1.0487 0.3532 0.6670 0.118 Uiso 1 1 calc R . . . .
C54 C 0.9881(2) 0.2852(4) 0.61362(17) 0.0692(13) Uani 1 1 d . . . . .
C55 C 0.9621(2) 0.3656(4) 0.58050(16) 0.0580(12) Uani 1 1 d . . . . .
C56 C 0.96183(18) 0.5346(4) 0.55219(17) 0.0578(12) Uani 1 1 d . . . . .
C57 C 0.9828(2) 0.6432(4) 0.55573(19) 0.0620(12) Uani 1 1 d . . . . .
C58 C 1.0200(2) 0.6989(5) 0.59247(18) 0.0802(14) Uani 1 1 d . . . . .
H58 H 1.0376 0.6663 0.6203 0.096 Uiso 1 1 calc R . . . .
C59 C 1.0295(2) 0.8033(5) 0.5859(2) 0.0890(17) Uani 1 1 d . . . . .
H59 H 1.0542 0.8424 0.6094 0.107 Uiso 1 1 calc R . . . .
C60 C 1.0028(2) 0.8496(4) 0.5451(2) 0.0895(16) Uani 1 1 d . . . . .
H60 H 1.0093 0.9207 0.5420 0.107 Uiso 1 1 calc R . . . .
C61 C 0.9662(2) 0.7959(4) 0.50758(18) 0.0740(14) Uani 1 1 d . . . . .
H61 H 0.9498 0.8283 0.4795 0.089 Uiso 1 1 calc R . . . .
C62 C 0.9560(2) 0.6920(4) 0.51507(19) 0.0630(12) Uani 1 1 d . . . . .
C63 C 0.91889(19) 0.6132(3) 0.48602(18) 0.0548(11) Uani 1 1 d . . . . .
B1 B 0.5844(2) 0.5073(4) 0.58135(15) 0.0483(12) Uani 1 1 d . . . . .
C5A C 0.8084(4) 0.5800(7) 0.7099(3) 0.0671(13) Uiso 0.5 1 d . . P C 2
H5AA H 0.8130 0.5842 0.7430 0.081 Uiso 0.5 1 calc R . P C 2
H5AB H 0.8096 0.6504 0.6981 0.081 Uiso 0.5 1 calc R . P C 2
C4A C 0.8581(4) 0.5767(7) 0.6931(3) 0.0671(13) Uiso 0.5 1 d . . P C 1
H4AA H 0.8995 0.5804 0.7132 0.081 Uiso 0.5 1 calc R . P C 1
H4AB H 0.8428 0.6475 0.6867 0.081 Uiso 0.5 1 calc R . P C 1
C17A C 0.5955(4) 0.0974(7) 0.5167(3) 0.072(3) Uiso 0.5 1 d . . P I 2
H17C H 0.6191 0.0721 0.5462 0.087 Uiso 0.5 1 calc R . P I 2
H17D H 0.5592 0.0527 0.5072 0.087 Uiso 0.5 1 calc R . P I 2
C16A C 0.6508(3) 0.0697(6) 0.5114(3) 0.056(2) Uiso 0.5 1 d . . P I 1
H16C H 0.6554 0.0604 0.5442 0.067 Uiso 0.5 1 calc R . P I 1
H16D H 0.6563 0.0025 0.4978 0.067 Uiso 0.5 1 calc R . P I 1
C11A C 0.6134(4) 0.7800(7) 0.4381(3) 0.060(3) Uiso 0.5 1 d . . P F 1
H11C H 0.5780 0.8204 0.4215 0.073 Uiso 0.5 1 calc R . P F 1
H11D H 0.6461 0.8281 0.4525 0.073 Uiso 0.5 1 calc R . P F 1
C10A C 0.6673(4) 0.7619(7) 0.4253(3) 0.067(3) Uiso 0.5 1 d . . P F 2
H10C H 0.6708 0.7987 0.3975 0.080 Uiso 0.5 1 calc R . P F 2
H10D H 0.6873 0.8027 0.4520 0.080 Uiso 0.5 1 calc R . P F 2


_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 O2 2.097(2) . ?
Zr1 O4 2.070(2) . ?
Zr1 O6 2.097(2) . ?
Zr1 N10 2.275(3) . ?
Zr1 N12 2.258(3) . ?
Zr1 N14 2.262(3) . ?
Zr1 N16 2.253(3) . ?
Fe1 N1 1.900(3) . ?
Fe1 N2 1.912(3) . ?
Fe1 N3 1.888(3) . ?
Fe1 N4 1.936(3) . ?
Fe1 N5 1.914(3) . ?
Fe1 N6 1.908(3) . ?
O1 N1 1.382(3) . ?
O1 B1 1.495(5) . ?
O2 N2 1.371(3) . ?
O3 N3 1.390(3) . ?
O3 B1 1.493(5) . ?
O4 N4 1.385(3) . ?
O5 N5 1.384(3) . ?
O5 B1 1.489(5) . ?
O6 N6 1.355(3) . ?
O7 C26 1.205(5) . ?
N1 C1 1.299(4) . ?
N2 C2 1.310(4) . ?
N3 C7 1.280(4) . ?
N4 C8 1.286(4) . ?
N5 C13 1.286(4) . ?
N6 C14 1.313(4) . ?
N7 N8 1.385(4) . ?
N7 C25 1.264(4) . ?
N8 H8 0.8600 . ?
N8 C26 1.362(5) . ?
N9 C29 1.333(6) . ?
N9 C30 1.249(6) . ?
N10 C32 1.373(4) . ?
N10 C39 1.393(4) . ?
N11 C39 1.328(5) . ?
N11 C40 1.335(4) . ?
N12 C40 1.377(4) . ?
N12 C47 1.395(5) . ?
N13 C47 1.315(5) . ?
N13 C48 1.319(5) . ?
N14 C48 1.379(5) . ?
N14 C55 1.373(5) . ?
N15 C55 1.329(5) . ?
N15 C56 1.324(5) . ?
N16 C56 1.384(5) . ?
N16 C63 1.375(5) . ?
N17 C32 1.327(5) . ?
N17 C63 1.309(5) . ?
C1 C2 1.422(5) . ?
C1 C6 1.503(4) . ?
C2 C3 1.498(5) . ?
C3 H3BC 0.9700 . ?
C3 H3BD 0.9700 . ?
C3 H3AA 0.9700 . ?
C3 H3AB 0.9700 . ?
C3 C4 1.530(9) . ?
C3 C4A 1.541(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5A 1.542(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.570(8) . ?
C5 C4A 1.532(11) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C5A 1.534(9) . ?
C7 C8 1.438(5) . ?
C7 C12 1.493(5) . ?
C8 C9 1.491(5) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.547(9) . ?
C9 C10A 1.597(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11A 1.498(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.532(9) . ?
C11 C10A 1.649(11) . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11A 1.556(9) . ?
C13 C14 1.439(5) . ?
C13 C18 1.497(5) . ?
C14 C15 1.501(5) . ?
C15 H15C 0.9700 . ?
C15 H15D 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.595(10) . ?
C15 C16A 1.532(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17A 1.477(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.594(10) . ?
C17 C16A 1.621(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C18 H18D 0.9700 . ?
C18 C17A 1.520(9) . ?
C19 C20 1.398(5) . ?
C19 C24 1.371(4) . ?
C19 B1 1.576(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.375(5) . ?
C22 C23 1.364(4) . ?
C22 C25 1.453(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.490(6) . ?
C27 C28 1.377(6) . ?
C27 C31 1.329(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.375(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.436(5) . ?
C33 C34 1.396(5) . ?
C33 C38 1.373(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.376(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.353(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(5) . ?
C38 C39 1.464(5) . ?
C40 C41 1.426(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.383(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.402(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(5) . ?
C46 C47 1.435(5) . ?
C48 C49 1.451(6) . ?
C49 C50 1.384(6) . ?
C49 C54 1.374(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.411(7) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(7) . ?
C52 H52 0.9300 . ?
C52 C53 1.360(7) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(6) . ?
C54 C55 1.451(6) . ?
C56 C57 1.462(6) . ?
C57 C58 1.404(6) . ?
C57 C62 1.372(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.374(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.360(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.402(6) . ?
C61 H61 0.9300 . ?
C61 C62 1.377(5) . ?
C62 C63 1.453(6) . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C17A H17C 0.9700 . ?
C17A H17D 0.9700 . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O6 82.36(9) . . ?
O2 Zr1 N10 128.20(11) . . ?
O2 Zr1 N12 156.72(11) . . ?
O2 Zr1 N14 89.54(11) . . ?
O2 Zr1 N16 73.42(10) . . ?
O4 Zr1 O2 84.32(9) . . ?
O4 Zr1 O6 83.88(9) . . ?
O4 Zr1 N10 73.74(10) . . ?
O4 Zr1 N12 105.44(11) . . ?
O4 Zr1 N14 165.67(11) . . ?
O4 Zr1 N16 114.51(11) . . ?
O6 Zr1 N10 138.39(11) . . ?
O6 Zr1 N12 77.85(10) . . ?
O6 Zr1 N14 82.48(11) . . ?
O6 Zr1 N16 147.27(11) . . ?
N12 Zr1 N10 75.08(12) . . ?
N12 Zr1 N14 75.90(13) . . ?
N14 Zr1 N10 119.86(10) . . ?
N16 Zr1 N10 74.29(12) . . ?
N16 Zr1 N12 118.95(10) . . ?
N16 Zr1 N14 75.77(13) . . ?
N1 Fe1 N2 78.45(13) . . ?
N1 Fe1 N4 153.84(13) . . ?
N1 Fe1 N5 86.01(13) . . ?
N1 Fe1 N6 113.87(12) . . ?
N2 Fe1 N4 89.36(13) . . ?
N2 Fe1 N5 153.77(13) . . ?
N3 Fe1 N1 86.73(13) . . ?
N3 Fe1 N2 113.83(13) . . ?
N3 Fe1 N4 77.07(13) . . ?
N3 Fe1 N5 85.89(13) . . ?
N3 Fe1 N6 152.92(13) . . ?
N5 Fe1 N4 112.74(12) . . ?
N6 Fe1 N2 88.45(13) . . ?
N6 Fe1 N4 88.53(13) . . ?
N6 Fe1 N5 78.63(13) . . ?
N1 O1 B1 112.2(3) . . ?
N2 O2 Zr1 124.72(19) . . ?
N3 O3 B1 111.9(3) . . ?
N4 O4 Zr1 124.85(19) . . ?
N5 O5 B1 111.6(3) . . ?
N6 O6 Zr1 124.27(19) . . ?
O1 N1 Fe1 123.2(2) . . ?
C1 N1 Fe1 119.4(3) . . ?
C1 N1 O1 116.3(3) . . ?
O2 N2 Fe1 125.7(2) . . ?
C2 N2 Fe1 117.2(2) . . ?
C2 N2 O2 116.5(3) . . ?
O3 N3 Fe1 123.3(2) . . ?
C7 N3 Fe1 120.9(3) . . ?
C7 N3 O3 114.4(3) . . ?
O4 N4 Fe1 125.0(2) . . ?
C8 N4 Fe1 118.6(3) . . ?
C8 N4 O4 116.0(3) . . ?
O5 N5 Fe1 123.3(2) . . ?
C13 N5 Fe1 118.9(3) . . ?
C13 N5 O5 117.1(3) . . ?
O6 N6 Fe1 126.1(2) . . ?
C14 N6 Fe1 117.7(3) . . ?
C14 N6 O6 115.6(3) . . ?
C25 N7 N8 116.5(3) . . ?
N7 N8 H8 118.9 . . ?
C26 N8 N7 122.3(4) . . ?
C26 N8 H8 118.9 . . ?
C30 N9 C29 115.9(6) . . ?
C32 N10 Zr1 121.5(3) . . ?
C32 N10 C39 107.7(4) . . ?
C39 N10 Zr1 123.4(3) . . ?
C39 N11 C40 124.0(4) . . ?
C40 N12 Zr1 126.4(3) . . ?
C40 N12 C47 106.0(4) . . ?
C47 N12 Zr1 123.3(3) . . ?
C47 N13 C48 123.9(4) . . ?
C48 N14 Zr1 124.1(3) . . ?
C55 N14 Zr1 124.0(3) . . ?
C55 N14 C48 108.5(4) . . ?
C56 N15 C55 122.3(4) . . ?
C56 N16 Zr1 122.8(3) . . ?
C63 N16 Zr1 121.8(3) . . ?
C63 N16 C56 107.5(4) . . ?
C63 N17 C32 122.9(4) . . ?
N1 C1 C2 111.2(3) . . ?
N1 C1 C6 125.2(3) . . ?
C2 C1 C6 123.5(3) . . ?
N2 C2 C1 113.1(3) . . ?
N2 C2 C3 124.8(3) . . ?
C1 C2 C3 122.1(4) . . ?
C2 C3 H3BC 109.6 . . ?
C2 C3 H3BD 109.6 . . ?
C2 C3 H3AA 109.7 . . ?
C2 C3 H3AB 109.7 . . ?
C2 C3 C4 110.4(4) . . ?
C2 C3 C4A 109.7(4) . . ?
H3BC C3 H3BD 108.1 . . ?
H3AA C3 H3AB 108.2 . . ?
C4 C3 H3BC 109.6 . . ?
C4 C3 H3BD 109.6 . . ?
C4A C3 H3AA 109.7 . . ?
C4A C3 H3AB 109.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5A 110.5(6) . . ?
H4A C4 H4B 108.1 . . ?
C5A C4 H4A 109.5 . . ?
C5A C4 H4B 109.5 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C4A C5 H5A 110.1 . . ?
C4A C5 H5B 110.1 . . ?
C4A C5 C6 108.2(6) . . ?
C1 C6 C5 109.8(4) . . ?
C1 C6 H6AA 109.7 . . ?
C1 C6 H6AB 109.7 . . ?
C1 C6 H6BC 109.7 . . ?
C1 C6 H6BD 109.7 . . ?
C1 C6 C5A 110.0(4) . . ?
C5 C6 H6AA 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6AA C6 H6AB 108.2 . . ?
H6BC C6 H6BD 108.2 . . ?
C5A C6 H6BC 109.7 . . ?
C5A C6 H6BD 109.7 . . ?
N3 C7 C8 111.3(3) . . ?
N3 C7 C12 127.3(3) . . ?
C8 C7 C12 121.3(4) . . ?
N4 C8 C7 111.6(4) . . ?
N4 C8 C9 124.0(4) . . ?
C7 C8 C9 124.4(4) . . ?
C8 C9 H9AA 110.2 . . ?
C8 C9 H9AB 110.2 . . ?
C8 C9 H9BC 110.2 . . ?
C8 C9 H9BD 110.2 . . ?
C8 C9 C10 107.6(5) . . ?
C8 C9 C10A 107.3(4) . . ?
H9AA C9 H9AB 108.5 . . ?
H9BC C9 H9BD 108.5 . . ?
C10 C9 H9AA 110.2 . . ?
C10 C9 H9AB 110.2 . . ?
C10A C9 H9BC 110.2 . . ?
C10A C9 H9BD 110.2 . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11A C10 C9 114.8(7) . . ?
C11A C10 H10A 108.6 . . ?
C11A C10 H10B 108.6 . . ?
H11A C11 H11B 108.8 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
C12 C11 C10A 105.6(6) . . ?
C10A C11 H11A 110.6 . . ?
C10A C11 H11B 110.6 . . ?
C7 C12 C11 110.3(5) . . ?
C7 C12 H12C 109.6 . . ?
C7 C12 H12D 109.6 . . ?
C7 C12 H12A 109.2 . . ?
C7 C12 H12B 109.2 . . ?
C7 C12 C11A 112.0(4) . . ?
C11 C12 H12C 109.6 . . ?
C11 C12 H12D 109.6 . . ?
H12C C12 H12D 108.1 . . ?
H12A C12 H12B 107.9 . . ?
C11A C12 H12A 109.2 . . ?
C11A C12 H12B 109.2 . . ?
N5 C13 C14 112.1(4) . . ?
N5 C13 C18 125.4(4) . . ?
C14 C13 C18 122.5(4) . . ?
N6 C14 C13 112.2(4) . . ?
N6 C14 C15 125.1(4) . . ?
C13 C14 C15 122.8(4) . . ?
C14 C15 H15C 109.7 . . ?
C14 C15 H15D 109.7 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.8(5) . . ?
C14 C15 C16A 109.4(4) . . ?
H15C C15 H15D 108.2 . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15C 109.7 . . ?
C16 C15 H15D 109.7 . . ?
C16A C15 H15A 109.8 . . ?
C16A C15 H15B 109.8 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C17A C16 C15 109.0(7) . . ?
C17A C16 H16A 109.9 . . ?
C17A C16 H16B 109.9 . . ?
H17A C17 H17B 109.0 . . ?
C18 C17 H17A 111.0 . . ?
C18 C17 H17B 111.0 . . ?
C18 C17 C16A 103.9(7) . . ?
C16A C17 H17A 111.0 . . ?
C16A C17 H17B 111.0 . . ?
C13 C18 C17 108.3(5) . . ?
C13 C18 H18A 110.0 . . ?
C13 C18 H18B 110.0 . . ?
C13 C18 H18C 109.6 . . ?
C13 C18 H18D 109.6 . . ?
C13 C18 C17A 110.5(5) . . ?
C17 C18 H18A 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
H18C C18 H18D 108.1 . . ?
C17A C18 H18C 109.6 . . ?
C17A C18 H18D 109.6 . . ?
C20 C19 B1 124.4(3) . . ?
C24 C19 C20 114.8(3) . . ?
C24 C19 B1 120.5(4) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C25 121.7(4) . . ?
C23 C22 C21 118.0(3) . . ?
C23 C22 C25 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 123.5(4) . . ?
C19 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
N7 C25 C22 121.5(4) . . ?
N7 C25 H25 119.2 . . ?
C22 C25 H25 119.2 . . ?
O7 C26 N8 120.1(5) . . ?
O7 C26 C27 121.7(4) . . ?
N8 C26 C27 118.0(4) . . ?
C28 C27 C26 122.8(5) . . ?
C31 C27 C26 121.5(5) . . ?
C31 C27 C28 115.1(5) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.7(6) . . ?
C29 C28 H28 120.1 . . ?
N9 C29 C28 122.7(6) . . ?
N9 C29 H29 118.7 . . ?
C28 C29 H29 118.7 . . ?
N9 C30 H30 117.4 . . ?
N9 C30 C31 125.3(6) . . ?
C31 C30 H30 117.4 . . ?
C27 C31 C30 121.1(5) . . ?
C27 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
N10 C32 C33 109.1(4) . . ?
N17 C32 N10 126.7(4) . . ?
N17 C32 C33 124.2(4) . . ?
C34 C33 C32 131.3(5) . . ?
C38 C33 C32 108.4(4) . . ?
C38 C33 C34 120.2(5) . . ?
C33 C34 H34 121.5 . . ?
C35 C34 C33 117.0(5) . . ?
C35 C34 H34 121.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 118.9 . . ?
C37 C36 C35 122.3(5) . . ?
C37 C36 H36 118.9 . . ?
C36 C37 H37 121.6 . . ?
C36 C37 C38 116.9(5) . . ?
C38 C37 H37 121.6 . . ?
C33 C38 C37 122.4(5) . . ?
C33 C38 C39 106.0(4) . . ?
C37 C38 C39 131.6(5) . . ?
N10 C39 C38 108.6(4) . . ?
N11 C39 N10 127.2(4) . . ?
N11 C39 C38 124.2(4) . . ?
N11 C40 N12 125.8(4) . . ?
N11 C40 C41 122.9(4) . . ?
N12 C40 C41 111.2(4) . . ?
C42 C41 C40 133.0(5) . . ?
C42 C41 C46 120.9(4) . . ?
C46 C41 C40 106.0(4) . . ?
C41 C42 H42 121.1 . . ?
C43 C42 C41 117.8(5) . . ?
C43 C42 H42 121.1 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(5) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(5) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 121.2 . . ?
C44 C45 C46 117.6(5) . . ?
C46 C45 H45 121.2 . . ?
C41 C46 C45 121.3(5) . . ?
C41 C46 C47 107.8(4) . . ?
C45 C46 C47 130.9(5) . . ?
N12 C47 C46 109.0(4) . . ?
N13 C47 N12 127.3(4) . . ?
N13 C47 C46 123.3(4) . . ?
N13 C48 N14 127.6(4) . . ?
N13 C48 C49 123.8(5) . . ?
N14 C48 C49 108.4(5) . . ?
C50 C49 C48 131.2(6) . . ?
C54 C49 C48 107.3(5) . . ?
C54 C49 C50 121.5(5) . . ?
C49 C50 H50 122.2 . . ?
C49 C50 C51 115.5(6) . . ?
C51 C50 H50 122.2 . . ?
C50 C51 H51 118.3 . . ?
C52 C51 C50 123.4(7) . . ?
C52 C51 H51 118.3 . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(7) . . ?
C53 C52 H52 120.4 . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(6) . . ?
C54 C53 H53 120.3 . . ?
C49 C54 C53 121.0(5) . . ?
C49 C54 C55 107.1(5) . . ?
C53 C54 C55 131.7(6) . . ?
N14 C55 C54 108.6(5) . . ?
N15 C55 N14 128.3(4) . . ?
N15 C55 C54 123.0(5) . . ?
N15 C56 N16 128.1(4) . . ?
N15 C56 C57 123.5(5) . . ?
N16 C56 C57 108.4(5) . . ?
C58 C57 C56 131.2(5) . . ?
C62 C57 C56 107.7(5) . . ?
C62 C57 C58 121.0(5) . . ?
C57 C58 H58 121.2 . . ?
C59 C58 C57 117.6(5) . . ?
C59 C58 H58 121.2 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(6) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 118.2 . . ?
C59 C60 C61 123.5(5) . . ?
C61 C60 H60 118.2 . . ?
C60 C61 H61 122.3 . . ?
C62 C61 C60 115.4(5) . . ?
C62 C61 H61 122.3 . . ?
C57 C62 C61 122.1(5) . . ?
C57 C62 C63 106.3(5) . . ?
C61 C62 C63 131.6(5) . . ?
N16 C63 C62 110.0(4) . . ?
N17 C63 N16 127.7(4) . . ?
N17 C63 C62 122.3(5) . . ?
O1 B1 C19 109.9(3) . . ?
O3 B1 O1 109.9(3) . . ?
O3 B1 C19 106.9(3) . . ?
O5 B1 O1 110.2(3) . . ?
O5 B1 O3 109.7(3) . . ?
O5 B1 C19 110.2(3) . . ?
C4 C5A H5AA 109.9 . . ?
C4 C5A H5AB 109.9 . . ?
C6 C5A C4 108.8(6) . . ?
C6 C5A H5AA 109.9 . . ?
C6 C5A H5AB 109.9 . . ?
H5AA C5A H5AB 108.3 . . ?
C3 C4A H4AA 109.5 . . ?
C3 C4A H4AB 109.5 . . ?
C5 C4A C3 110.7(6) . . ?
C5 C4A H4AA 109.5 . . ?
C5 C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
C16 C17A C18 113.7(8) . . ?
C16 C17A H17C 108.8 . . ?
C16 C17A H17D 108.8 . . ?
C18 C17A H17C 108.8 . . ?
C18 C17A H17D 108.8 . . ?
H17C C17A H17D 107.7 . . ?
C15 C16A C17 106.9(6) . . ?
C15 C16A H16C 110.4 . . ?
C15 C16A H16D 110.4 . . ?
C17 C16A H16C 110.4 . . ?
C17 C16A H16D 110.4 . . ?
H16C C16A H16D 108.6 . . ?
C10 C11A C12 109.6(7) . . ?
C10 C11A H11C 109.8 . . ?
C10 C11A H11D 109.8 . . ?
C12 C11A H11C 109.8 . . ?
C12 C11A H11D 109.8 . . ?
H11C C11A H11D 108.2 . . ?
C9 C10A C11 101.1(6) . . ?
C9 C10A H10C 111.6 . . ?
C9 C10A H10D 111.6 . . ?
C11 C10A H10C 111.6 . . ?
C11 C10A H10D 111.6 . . ?
H10C C10A H10D 109.4 . . ?

_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 -0.357 -0.529 0.250 1599.7 225.6 ?
2 -0.557 -0.243 0.750 1599.7 224.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3 : heptane'
