# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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. 
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data_sd206a
_database_code_depnum_ccdc_archive 'CCDC 2011641'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_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         'C52 H41 B Fe N14 O6 Zr, C6 H6, C8 H18'
_chemical_formula_sum            'C66 H65 B Fe N14 O6 Zr'
_chemical_formula_weight         1308.20
_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'
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                   12.904(3)
_cell_length_b                   13.289(3)
_cell_length_c                   17.715(4)
_cell_angle_alpha                92.23(3)
_cell_angle_beta                 97.04(3)
_cell_angle_gamma                94.21(3)
_cell_volume                     3003.4(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    891
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1055
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54921
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.903
_diffrn_reflns_theta_min         2.619
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.958
_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                10651
_reflns_number_total             12626
_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         1.503
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0235(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12626
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.887
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²+6.2147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H10S(0.75) H10A(0.25) C9S(0.75) H9SA(0.75) H9SB(0.75) C11S(0.75)
 H11A(0.75) H11B(0.75) H11C(0.75) C13S(0.75) H13A(0.75) H13B(0.75) H13C(0.75)
 C9T(0.25) H9TA(0.25) H9TB(0.25) C11T(0.25) H11D(0.25) H11E(0.25) H11F(0.25)
 C13T(0.25) H13D(0.25) H13E(0.25) H13F(0.25)
3.a Ternary CH refined with riding coordinates:
 C10S(H10S), C10S(H10A)
3.b Secondary CH2 refined with riding coordinates:
 C9S(H9SA,H9SB), C9T(H9TA,H9TB)
3.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40),
  C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C1S(H1S),
 C2S(H2S), C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
3.d X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C), C7S(H7SA,H7SB,H7SC), C12S(H12D,H12E,H12F),
 C14S(H14A,H14B,H14C), C11S(H11A,H11B,H11C), C13S(H13A,H13B,H13C), C11T(H11D,
 H11E,H11F), C13T(H13D,H13E,H13F)
;
_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 0.36282(2) 0.42510(2) 0.79199(2) 0.02339(12) Uani 1 1 d . . . . .
Fe1 Fe 0.33118(4) 0.21795(4) 0.63565(3) 0.02431(14) Uani 1 1 d . . . . .
O1 O 0.39767(19) 0.0347(2) 0.56714(14) 0.0300(5) Uani 1 1 d . . . . .
O2 O 0.35841(18) 0.2668(2) 0.79890(13) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.20812(19) 0.0542(2) 0.54617(14) 0.0288(5) Uani 1 1 d . . . . .
O4 O 0.24059(18) 0.38956(19) 0.70237(13) 0.0275(5) Uani 1 1 d . . . . .
O5 O 0.3287(2) 0.1568(2) 0.47714(14) 0.0297(5) Uani 1 1 d . . . . .
O6 O 0.45788(18) 0.3964(2) 0.70859(13) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.4034(2) 0.0973(2) 0.63182(17) 0.0286(6) Uani 1 1 d . . . . .
N2 N 0.3729(2) 0.2004(2) 0.74224(16) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.2081(2) 0.1353(2) 0.59620(16) 0.0269(6) Uani 1 1 d . . . . .
N4 N 0.2241(2) 0.2987(2) 0.66351(16) 0.0264(6) Uani 1 1 d . . . . .
N5 N 0.3617(2) 0.2299(2) 0.53384(17) 0.0285(6) Uani 1 1 d . . . . .
N6 N 0.4319(2) 0.3333(2) 0.64607(16) 0.0257(6) Uani 1 1 d . . . . .
N7 N 0.4367(2) 0.4044(2) 0.91246(16) 0.0256(6) Uani 1 1 d . . . . .
N8 N 0.6157(2) 0.4738(2) 0.90870(16) 0.0252(6) Uani 1 1 d . . . . .
N9 N 0.4969(2) 0.5473(2) 0.81264(16) 0.0239(6) Uani 1 1 d . . . . .
N10 N 0.4365(2) 0.6675(2) 0.72005(16) 0.0263(6) Uani 1 1 d . . . . .
N11 N 0.2900(2) 0.5708(2) 0.76283(16) 0.0261(6) Uani 1 1 d . . . . .
N12 N 0.1126(2) 0.5330(2) 0.79151(17) 0.0293(6) Uani 1 1 d . . . . .
N13 N 0.2293(2) 0.4268(2) 0.86380(16) 0.0265(6) Uani 1 1 d . . . . .
N14 N 0.2902(2) 0.3165(2) 0.96315(16) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.5067(3) -0.0280(3) 0.6985(2) 0.0347(8) Uani 1 1 d . . . . .
H1A H 0.4597 -0.0838 0.7122 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.5682 -0.0179 0.7372 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.5291 -0.0441 0.6489 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.4508(3) 0.0656(3) 0.6945(2) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.4378(3) 0.1316(3) 0.7597(2) 0.0281(7) Uani 1 1 d . . . . .
C4 C 0.4936(3) 0.1233(3) 0.8379(2) 0.0341(8) Uani 1 1 d . . . . .
H4A H 0.5548 0.1725 0.8460 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.5165 0.0550 0.8433 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.4463 0.1370 0.8756 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.0158(3) 0.1114(3) 0.5717(2) 0.0400(10) Uani 1 1 d . . . . .
H5A H 0.0198 0.0947 0.5178 0.060 Uiso 1 1 calc GR . . . .
H5B H -0.0415 0.1548 0.5761 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.0029 0.0491 0.5981 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.1168(3) 0.1656(3) 0.6069(2) 0.0305(8) Uani 1 1 d . . . . .
C7 C 0.1267(3) 0.2594(3) 0.6514(2) 0.0279(7) Uani 1 1 d . . . . .
C8 C 0.0386(3) 0.3090(3) 0.6804(3) 0.0392(9) Uani 1 1 d . . . . .
H8A H 0.0467 0.3088 0.7361 0.059 Uiso 1 1 calc GR . . . .
H8B H -0.0280 0.2720 0.6597 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.0390 0.3788 0.6645 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.4860(3) 0.2913(3) 0.4477(2) 0.0319(8) Uani 1 1 d . . . . .
H9A H 0.4902 0.2210 0.4304 0.048 Uiso 1 1 calc GR . . . .
H9B H 0.5565 0.3258 0.4563 0.048 Uiso 1 1 calc GR . . . .
H9C H 0.4427 0.3255 0.4088 0.048 Uiso 1 1 calc GR . . . .
C10 C 0.4381(3) 0.2939(3) 0.5202(2) 0.0285(7) Uani 1 1 d . . . . .
C11 C 0.4744(3) 0.3604(3) 0.5857(2) 0.0284(7) Uani 1 1 d . . . . .
C12 C 0.5489(3) 0.4521(3) 0.5886(2) 0.0349(8) Uani 1 1 d . . . . .
H12A H 0.5125 0.5121 0.5997 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.5756 0.4580 0.5393 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.6074 0.4464 0.6286 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.2915(3) -0.0243(3) 0.4400(2) 0.0300(8) Uani 1 1 d . . . . .
C14 C 0.2246(3) -0.0063(3) 0.3742(2) 0.0337(8) Uani 1 1 d . . . . .
H14 H 0.1890 0.0538 0.3725 0.040 Uiso 1 1 calc R . . . .
C15 C 0.2091(3) -0.0740(3) 0.3114(2) 0.0346(8) Uani 1 1 d . . . . .
H15 H 0.1624 -0.0596 0.2681 0.042 Uiso 1 1 calc R . . . .
C16 C 0.2601(3) -0.1618(3) 0.3104(2) 0.0318(8) Uani 1 1 d . . . . .
C17 C 0.3267(3) -0.1814(3) 0.3760(2) 0.0379(9) Uani 1 1 d . . . . .
H17 H 0.3615 -0.2420 0.3777 0.045 Uiso 1 1 calc R . . . .
C18 C 0.3424(3) -0.1134(3) 0.4385(2) 0.0364(8) Uani 1 1 d . . . . .
H18 H 0.3893 -0.1279 0.4816 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2438(3) -0.2316(3) 0.2427(2) 0.0353(8) Uani 1 1 d . . . . .
H19 H 0.1845 -0.2237 0.2065 0.042 Uiso 1 1 calc R . . . .
C20 C 0.3039(3) -0.3044(4) 0.2275(2) 0.0426(10) Uani 1 1 d . . . . .
H20A H 0.3640 -0.3152 0.2619 0.051 Uiso 1 1 calc R . . . .
H20B H 0.2870 -0.3458 0.1821 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3913(3) 0.3395(3) 0.96027(19) 0.0258(7) Uani 1 1 d . . . . .
C22 C 0.4722(3) 0.3015(3) 1.01388(19) 0.0270(7) Uani 1 1 d . . . . .
C23 C 0.4670(3) 0.2344(3) 1.0719(2) 0.0297(7) Uani 1 1 d . . . . .
H23 H 0.4021 0.2025 1.0819 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5607(3) 0.2160(3) 1.1146(2) 0.0314(8) Uani 1 1 d . . . . .
H24 H 0.5602 0.1694 1.1539 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6565(3) 0.2649(3) 1.1007(2) 0.0313(8) Uani 1 1 d . . . . .
H25 H 0.7195 0.2508 1.1307 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6606(3) 0.3335(3) 1.0437(2) 0.0296(7) Uani 1 1 d . . . . .
H26 H 0.7249 0.3680 1.0351 0.035 Uiso 1 1 calc R . . . .
C27 C 0.5670(3) 0.3500(3) 0.99982(19) 0.0262(7) Uani 1 1 d . . . . .
C28 C 0.5431(2) 0.4135(3) 0.93605(19) 0.0249(7) Uani 1 1 d . . . . .
C29 C 0.5924(2) 0.5362(3) 0.85389(19) 0.0253(7) Uani 1 1 d . . . . .
C30 C 0.6708(3) 0.6093(3) 0.83006(19) 0.0267(7) Uani 1 1 d . . . . .
C31 C 0.7767(3) 0.6315(3) 0.8563(2) 0.0309(8) Uani 1 1 d . . . . .
H31 H 0.8116 0.5943 0.8950 0.037 Uiso 1 1 calc R . . . .
C32 C 0.8289(3) 0.7100(3) 0.8234(2) 0.0340(8) Uani 1 1 d . . . . .
H32 H 0.9014 0.7260 0.8393 0.041 Uiso 1 1 calc R . . . .
C33 C 0.7773(3) 0.7661(3) 0.7674(2) 0.0350(8) Uani 1 1 d . . . . .
H33 H 0.8156 0.8194 0.7460 0.042 Uiso 1 1 calc R . . . .
C34 C 0.6714(3) 0.7458(3) 0.7424(2) 0.0299(7) Uani 1 1 d . . . . .
H34 H 0.6360 0.7849 0.7051 0.036 Uiso 1 1 calc R . . . .
C35 C 0.6190(3) 0.6651(3) 0.77434(19) 0.0264(7) Uani 1 1 d . . . . .
C36 C 0.5095(3) 0.6256(3) 0.76504(19) 0.0249(7) Uani 1 1 d . . . . .
C37 C 0.3350(3) 0.6442(3) 0.72134(19) 0.0272(7) Uani 1 1 d . . . . .
C38 C 0.2540(3) 0.7018(3) 0.6827(2) 0.0301(8) Uani 1 1 d . . . . .
C39 C 0.2570(3) 0.7812(3) 0.6347(2) 0.0341(8) Uani 1 1 d . . . . .
H39 H 0.3216 0.8089 0.6210 0.041 Uiso 1 1 calc R . . . .
C40 C 0.1632(3) 0.8195(3) 0.6072(3) 0.0396(9) Uani 1 1 d . . . . .
H40 H 0.1632 0.8738 0.5739 0.048 Uiso 1 1 calc R . . . .
C41 C 0.0679(3) 0.7780(4) 0.6283(3) 0.0435(10) Uani 1 1 d . . . . .
H41 H 0.0043 0.8041 0.6080 0.052 Uiso 1 1 calc R . . . .
C42 C 0.0647(3) 0.7006(3) 0.6778(2) 0.0377(9) Uani 1 1 d . . . . .
H42 H 0.0003 0.6745 0.6929 0.045 Uiso 1 1 calc R . . . .
C43 C 0.1594(3) 0.6620(3) 0.7050(2) 0.0311(8) Uani 1 1 d . . . . .
C44 C 0.1847(3) 0.5818(3) 0.7556(2) 0.0276(7) Uani 1 1 d . . . . .
C45 C 0.1348(3) 0.4644(3) 0.8414(2) 0.0279(7) Uani 1 1 d . . . . .
C46 C 0.0556(3) 0.4182(3) 0.8845(2) 0.0302(8) Uani 1 1 d . . . . .
C47 C -0.0505(3) 0.4311(3) 0.8830(2) 0.0349(8) Uani 1 1 d . . . . .
H47 H -0.0848 0.4751 0.8489 0.042 Uiso 1 1 calc R . . . .
C48 C -0.1040(3) 0.3769(4) 0.9333(2) 0.0410(10) Uani 1 1 d . . . . .
H48 H -0.1763 0.3849 0.9345 0.049 Uiso 1 1 calc R . . . .
C49 C -0.0536(3) 0.3104(4) 0.9827(2) 0.0413(10) Uani 1 1 d . . . . .
H49 H -0.0929 0.2736 1.0160 0.050 Uiso 1 1 calc R . . . .
C50 C 0.0522(3) 0.2973(3) 0.9840(2) 0.0357(9) Uani 1 1 d . . . . .
H50 H 0.0865 0.2525 1.0174 0.043 Uiso 1 1 calc R . . . .
C51 C 0.1060(3) 0.3533(3) 0.9336(2) 0.0306(8) Uani 1 1 d . . . . .
C52 C 0.2163(3) 0.3618(3) 0.92087(19) 0.0272(7) Uani 1 1 d . . . . .
B1 B 0.3073(3) 0.0566(3) 0.5098(2) 0.0288(8) Uani 1 1 d . . . . .
C1S C 0.2022(5) 0.4175(5) 0.4909(3) 0.0658(16) Uani 1 1 d . . . . .
H1S H 0.2107 0.3701 0.5296 0.079 Uiso 1 1 calc R . . . .
C2S C 0.1863(5) 0.5182(6) 0.5102(4) 0.082(2) Uani 1 1 d . . . . .
H2S H 0.1845 0.5396 0.5618 0.098 Uiso 1 1 calc R . . . .
C3S C 0.1733(5) 0.5857(6) 0.4533(5) 0.0794(19) Uani 1 1 d . . . . .
H3S H 0.1630 0.6542 0.4653 0.095 Uiso 1 1 calc R . . . .
C4S C 0.1752(4) 0.5529(5) 0.3789(3) 0.0608(14) Uani 1 1 d . . . . .
H4S H 0.1644 0.5990 0.3395 0.073 Uiso 1 1 calc R . . . .
C5S C 0.1925(3) 0.4554(4) 0.3607(3) 0.0474(11) Uani 1 1 d . . . . .
H5S H 0.1955 0.4346 0.3092 0.057 Uiso 1 1 calc R . . . .
C6S C 0.2054(3) 0.3876(4) 0.4165(3) 0.0488(11) Uani 1 1 d . . . . .
H6S H 0.2166 0.3196 0.4036 0.059 Uiso 1 1 calc R . . . .
C7S C 0.9143(5) -0.1022(5) 1.1820(4) 0.0693(16) Uani 1 1 d . . . . .
H7SA H 0.9401 -0.0927 1.2363 0.104 Uiso 1 1 calc GR . . . .
H7SB H 0.9718 -0.1196 1.1538 0.104 Uiso 1 1 calc GR . . . .
H7SC H 0.8582 -0.1568 1.1742 0.104 Uiso 1 1 calc GR . . . .
C8S C 0.8724(4) -0.0058(4) 1.1535(3) 0.0481(11) Uani 1 1 d . . . . .
C10S C 0.7782(5) 0.0343(7) 1.0177(4) 0.081(2) Uani 1 1 d . . . . .
H10S H 0.7964 0.1024 1.0439 0.097 Uiso 0.75 1 calc R . P A 1
H10A H 0.7895 0.1029 0.9975 0.097 Uiso 0.25 1 calc R . P B 2
C12S C 0.7808(4) 0.0193(4) 1.1954(3) 0.0513(11) Uani 1 1 d . . . . .
H12D H 0.7254 -0.0359 1.1860 0.077 Uiso 1 1 calc GR . . . .
H12E H 0.7535 0.0819 1.1769 0.077 Uiso 1 1 calc GR . . . .
H12F H 0.8044 0.0280 1.2501 0.077 Uiso 1 1 calc GR . . . .
C14S C 0.6614(4) 0.0194(4) 1.0122(3) 0.0540(12) Uani 1 1 d . . . . .
H14A H 0.6367 -0.0428 0.9818 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.6303 0.0770 0.9880 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.6406 0.0142 1.0634 0.081 Uiso 1 1 calc GR . . . .
C9S C 0.8375(5) -0.0354(6) 1.0666(4) 0.0483(14) Uiso 0.75 1 d . . P C 1
H9SA H 0.9016 -0.0478 1.0433 0.058 Uiso 0.75 1 calc R . P C 1
H9SB H 0.7946 -0.1006 1.0637 0.058 Uiso 0.75 1 calc R . P C 1
C11S C 0.8100(7) 0.0458(7) 0.9387(5) 0.069(2) Uiso 0.75 1 d . . P C 1
H11A H 0.7937 -0.0185 0.9090 0.104 Uiso 0.75 1 calc GR . P C 1
H11B H 0.8853 0.0648 0.9428 0.104 Uiso 0.75 1 calc GR . P C 1
H11C H 0.7713 0.0983 0.9133 0.104 Uiso 0.75 1 calc GR . P C 1
C13S C 0.9557(5) 0.0800(5) 1.1607(4) 0.0516(15) Uiso 0.75 1 d . . P C 1
H13A H 0.9254 0.1409 1.1413 0.077 Uiso 0.75 1 calc GR . P C 1
H13B H 1.0119 0.0627 1.1313 0.077 Uiso 0.75 1 calc GR . P C 1
H13C H 0.9842 0.0926 1.2144 0.077 Uiso 0.75 1 calc GR . P C 1
C9T C 0.8557(16) 0.0356(18) 1.0770(12) 0.052(4) Uiso 0.25 1 d . . P C 2
H9TA H 0.8742 0.1088 1.0879 0.062 Uiso 0.25 1 calc R . P C 2
H9TB H 0.9148 0.0112 1.0525 0.062 Uiso 0.25 1 calc R . P C 2
C11T C 0.810(2) -0.047(2) 0.9428(15) 0.071(6) Uiso 0.25 1 d . . P C 2
H11D H 0.8226 -0.1134 0.9622 0.106 Uiso 0.25 1 calc GR . P C 2
H11E H 0.8736 -0.0178 0.9238 0.106 Uiso 0.25 1 calc GR . P C 2
H11F H 0.7521 -0.0532 0.9014 0.106 Uiso 0.25 1 calc GR . P C 2
C13T C 0.9717(17) 0.0671(18) 1.2026(13) 0.055(5) Uiso 0.25 1 d . . P C 2
H13D H 0.9540 0.1376 1.2035 0.083 Uiso 0.25 1 calc GR . P C 2
H13E H 1.0352 0.0614 1.1780 0.083 Uiso 0.25 1 calc GR . P C 2
H13F H 0.9838 0.0448 1.2548 0.083 Uiso 0.25 1 calc GR . P C 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 2.108(3) . ?
Zr1 O4 2.109(2) . ?
Zr1 O6 2.074(2) . ?
Zr1 N7 2.264(3) . ?
Zr1 N9 2.269(3) . ?
Zr1 N11 2.264(3) . ?
Zr1 N13 2.265(3) . ?
Fe1 N1 1.916(3) . ?
Fe1 N2 1.927(3) . ?
Fe1 N3 1.905(3) . ?
Fe1 N4 1.910(3) . ?
Fe1 N5 1.903(3) . ?
Fe1 N6 1.924(3) . ?
O1 N1 1.381(4) . ?
O1 B1 1.503(5) . ?
O2 N2 1.350(4) . ?
O3 N3 1.368(4) . ?
O3 B1 1.501(4) . ?
O4 N4 1.356(4) . ?
O5 N5 1.376(4) . ?
O5 B1 1.492(5) . ?
O6 N6 1.355(4) . ?
N1 C2 1.301(5) . ?
N2 C3 1.306(5) . ?
N3 C6 1.305(5) . ?
N4 C7 1.314(4) . ?
N5 C10 1.306(5) . ?
N6 C11 1.312(4) . ?
N7 C21 1.381(4) . ?
N7 C28 1.380(4) . ?
N8 C28 1.336(4) . ?
N8 C29 1.323(5) . ?
N9 C29 1.375(4) . ?
N9 C36 1.378(5) . ?
N10 C36 1.327(4) . ?
N10 C37 1.327(4) . ?
N11 C37 1.380(5) . ?
N11 C44 1.369(4) . ?
N12 C44 1.334(5) . ?
N12 C45 1.316(5) . ?
N13 C45 1.372(4) . ?
N13 C52 1.372(5) . ?
N14 C21 1.326(4) . ?
N14 C52 1.333(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.483(5) . ?
C2 C3 1.457(5) . ?
C3 C4 1.492(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.494(5) . ?
C6 C7 1.438(5) . ?
C7 C8 1.490(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.492(5) . ?
C10 C11 1.440(5) . ?
C11 C12 1.490(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.402(5) . ?
C13 C18 1.398(6) . ?
C13 B1 1.590(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 C17 1.404(5) . ?
C16 C19 1.472(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.324(6) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 C22 1.455(5) . ?
C22 C23 1.391(5) . ?
C22 C27 1.395(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.408(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 C28 1.453(5) . ?
C29 C30 1.462(5) . ?
C30 C31 1.394(5) . ?
C30 C35 1.392(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(5) . ?
C35 C36 1.458(4) . ?
C37 C38 1.459(5) . ?
C38 C39 1.382(5) . ?
C38 C43 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.409(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(5) . ?
C43 C44 1.448(5) . ?
C45 C46 1.463(5) . ?
C46 C47 1.389(5) . ?
C46 C51 1.388(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.405(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(5) . ?
C51 C52 1.465(5) . ?
C1S H1S 0.9500 . ?
C1S C2S 1.404(10) . ?
C1S C6S 1.369(8) . ?
C2S H2S 0.9500 . ?
C2S C3S 1.378(10) . ?
C3S H3S 0.9500 . ?
C3S C4S 1.376(9) . ?
C4S H4S 0.9500 . ?
C4S C5S 1.364(8) . ?
C5S H5S 0.9500 . ?
C5S C6S 1.366(7) . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.507(8) . ?
C8S C12S 1.520(6) . ?
C8S C9S 1.577(8) . ?
C8S C13S 1.498(8) . ?
C8S C9T 1.48(2) . ?
C8S C13T 1.68(2) . ?
C10S H10S 1.0000 . ?
C10S H10A 1.0000 . ?
C10S C14S 1.497(8) . ?
C10S C9S 1.482(10) . ?
C10S C11S 1.515(10) . ?
C10S C9T 1.36(2) . ?
C10S C11T 1.78(3) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C11S H11A 0.9800 . ?
C11S H11B 0.9800 . ?
C11S H11C 0.9800 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C9T H9TA 0.9900 . ?
C9T H9TB 0.9900 . ?
C11T H11D 0.9800 . ?
C11T H11E 0.9800 . ?
C11T H11F 0.9800 . ?
C13T H13D 0.9800 . ?
C13T H13E 0.9800 . ?
C13T H13F 0.9800 . ?

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 O4 83.18(10) . . ?
O2 Zr1 N7 76.57(11) . . ?
O2 Zr1 N9 131.92(10) . . ?
O2 Zr1 N11 153.19(10) . . ?
O2 Zr1 N13 89.04(11) . . ?
O4 Zr1 N7 150.11(10) . . ?
O4 Zr1 N9 133.81(11) . . ?
O4 Zr1 N11 72.87(10) . . ?
O4 Zr1 N13 83.20(10) . . ?
O6 Zr1 O2 82.21(10) . . ?
O6 Zr1 O4 83.55(9) . . ?
O6 Zr1 N7 114.66(10) . . ?
O6 Zr1 N9 74.97(10) . . ?
O6 Zr1 N11 106.31(11) . . ?
O6 Zr1 N13 164.89(10) . . ?
N7 Zr1 N9 75.60(11) . . ?
N7 Zr1 N11 119.78(11) . . ?
N7 Zr1 N13 74.80(10) . . ?
N11 Zr1 N9 74.73(10) . . ?
N11 Zr1 N13 76.55(11) . . ?
N13 Zr1 N9 119.75(11) . . ?
N1 Fe1 N2 78.56(13) . . ?
N1 Fe1 N6 109.09(13) . . ?
N3 Fe1 N1 86.29(13) . . ?
N3 Fe1 N2 112.66(13) . . ?
N3 Fe1 N4 78.71(13) . . ?
N3 Fe1 N5 88.08(13) . . ?
N3 Fe1 N6 157.95(13) . . ?
N4 Fe1 N1 154.86(13) . . ?
N4 Fe1 N2 88.68(13) . . ?
N4 Fe1 N6 91.41(13) . . ?
N5 Fe1 N1 84.22(14) . . ?
N5 Fe1 N2 151.78(13) . . ?
N5 Fe1 N4 114.99(13) . . ?
N5 Fe1 N6 78.22(13) . . ?
N6 Fe1 N2 86.46(13) . . ?
N1 O1 B1 111.1(3) . . ?
N2 O2 Zr1 125.7(2) . . ?
N3 O3 B1 111.5(3) . . ?
N4 O4 Zr1 123.8(2) . . ?
N5 O5 B1 111.0(3) . . ?
N6 O6 Zr1 126.01(19) . . ?
O1 N1 Fe1 123.2(2) . . ?
C2 N1 Fe1 119.2(3) . . ?
C2 N1 O1 117.1(3) . . ?
O2 N2 Fe1 124.5(2) . . ?
C3 N2 Fe1 117.3(2) . . ?
C3 N2 O2 116.6(3) . . ?
O3 N3 Fe1 123.4(2) . . ?
C6 N3 Fe1 119.0(3) . . ?
C6 N3 O3 116.6(3) . . ?
O4 N4 Fe1 125.4(2) . . ?
C7 N4 Fe1 117.9(3) . . ?
C7 N4 O4 116.3(3) . . ?
O5 N5 Fe1 122.7(2) . . ?
C10 N5 Fe1 119.3(2) . . ?
C10 N5 O5 115.5(3) . . ?
O6 N6 Fe1 126.5(2) . . ?
C11 N6 Fe1 118.1(2) . . ?
C11 N6 O6 115.1(3) . . ?
C21 N7 Zr1 122.3(2) . . ?
C21 N7 C28 107.2(3) . . ?
C28 N7 Zr1 124.6(2) . . ?
C29 N8 C28 122.7(3) . . ?
C29 N9 Zr1 124.8(2) . . ?
C29 N9 C36 107.9(3) . . ?
C36 N9 Zr1 123.4(2) . . ?
C36 N10 C37 122.2(3) . . ?
C37 N11 Zr1 123.7(2) . . ?
C44 N11 Zr1 124.2(2) . . ?
C44 N11 C37 107.4(3) . . ?
C45 N12 C44 123.3(3) . . ?
C45 N13 Zr1 124.4(2) . . ?
C45 N13 C52 108.2(3) . . ?
C52 N13 Zr1 123.8(2) . . ?
C21 N14 C52 121.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.8(3) . . ?
N1 C2 C3 111.2(3) . . ?
C3 C2 C1 125.0(3) . . ?
N2 C3 C2 112.6(3) . . ?
N2 C3 C4 123.3(3) . . ?
C2 C3 C4 124.1(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 122.9(4) . . ?
N3 C6 C7 111.7(3) . . ?
C7 C6 C5 125.3(3) . . ?
N4 C7 C6 112.1(3) . . ?
N4 C7 C8 122.7(3) . . ?
C6 C7 C8 125.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N5 C10 C9 123.3(3) . . ?
N5 C10 C11 111.3(3) . . ?
C11 C10 C9 125.2(3) . . ?
N6 C11 C10 112.1(3) . . ?
N6 C11 C12 121.0(3) . . ?
C10 C11 C12 126.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 B1 119.5(4) . . ?
C18 C13 C14 116.3(3) . . ?
C18 C13 B1 124.1(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.7(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C19 120.5(4) . . ?
C17 C16 C19 122.0(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.0 . . ?
C17 C18 C13 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C16 C19 H19 117.0 . . ?
C20 C19 C16 126.1(4) . . ?
C20 C19 H19 117.0 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N7 C21 C22 109.8(3) . . ?
N14 C21 N7 127.9(3) . . ?
N14 C21 C22 122.1(3) . . ?
C23 C22 C21 131.9(3) . . ?
C23 C22 C27 121.7(3) . . ?
C27 C22 C21 106.3(3) . . ?
C22 C23 H23 121.4 . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 H23 121.4 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(4) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.2 . . ?
C25 C26 C27 117.5(3) . . ?
C27 C26 H26 121.2 . . ?
C22 C27 C28 106.7(3) . . ?
C26 C27 C22 121.2(3) . . ?
C26 C27 C28 132.1(3) . . ?
N7 C28 C27 109.7(3) . . ?
N8 C28 N7 127.2(3) . . ?
N8 C28 C27 123.0(3) . . ?
N8 C29 N9 128.6(3) . . ?
N8 C29 C30 122.1(3) . . ?
N9 C29 C30 109.2(3) . . ?
C31 C30 C29 131.6(3) . . ?
C35 C30 C29 106.9(3) . . ?
C35 C30 C31 121.4(3) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 H31 121.4 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 121.4 . . ?
C33 C34 C35 117.2(3) . . ?
C35 C34 H34 121.4 . . ?
C30 C35 C34 121.2(3) . . ?
C30 C35 C36 106.3(3) . . ?
C34 C35 C36 132.4(3) . . ?
N9 C36 C35 109.7(3) . . ?
N10 C36 N9 128.3(3) . . ?
N10 C36 C35 121.8(3) . . ?
N10 C37 N11 127.0(3) . . ?
N10 C37 C38 122.8(3) . . ?
N11 C37 C38 110.0(3) . . ?
C39 C38 C37 133.1(3) . . ?
C39 C38 C43 121.3(3) . . ?
C43 C38 C37 105.6(3) . . ?
C38 C39 H39 120.8 . . ?
C38 C39 C40 118.4(4) . . ?
C40 C39 H39 120.8 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.7(4) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 121.1 . . ?
C41 C42 C43 117.8(4) . . ?
C43 C42 H42 121.1 . . ?
C38 C43 C42 120.6(4) . . ?
C38 C43 C44 106.9(3) . . ?
C42 C43 C44 132.6(3) . . ?
N11 C44 C43 110.0(3) . . ?
N12 C44 N11 127.7(3) . . ?
N12 C44 C43 122.1(3) . . ?
N12 C45 N13 128.9(3) . . ?
N12 C45 C46 122.0(3) . . ?
N13 C45 C46 109.2(3) . . ?
C47 C46 C45 131.4(4) . . ?
C47 C46 C51 121.8(3) . . ?
C51 C46 C45 106.8(3) . . ?
C46 C47 H47 121.5 . . ?
C48 C47 C46 117.1(4) . . ?
C48 C47 H47 121.5 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(4) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C49 C50 H50 121.6 . . ?
C49 C50 C51 116.8(4) . . ?
C51 C50 H50 121.6 . . ?
C46 C51 C50 121.5(3) . . ?
C46 C51 C52 106.3(3) . . ?
C50 C51 C52 132.2(4) . . ?
N13 C52 C51 109.4(3) . . ?
N14 C52 N13 127.6(3) . . ?
N14 C52 C51 122.9(3) . . ?
O1 B1 C13 111.2(3) . . ?
O3 B1 O1 110.1(3) . . ?
O3 B1 C13 108.4(3) . . ?
O5 B1 O1 110.2(3) . . ?
O5 B1 O3 110.6(3) . . ?
O5 B1 C13 106.3(3) . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C6S C1S C2S 120.0(5) . . ?
C1S C2S H2S 120.4 . . ?
C3S C2S C1S 119.1(6) . . ?
C3S C2S H2S 120.4 . . ?
C2S C3S H3S 120.3 . . ?
C4S C3S C2S 119.5(6) . . ?
C4S C3S H3S 120.3 . . ?
C3S C4S H4S 119.5 . . ?
C5S C4S C3S 121.1(6) . . ?
C5S C4S H4S 119.5 . . ?
C4S C5S H5S 119.9 . . ?
C4S C5S C6S 120.2(5) . . ?
C6S C5S H5S 119.9 . . ?
C1S C6S C5S 120.1(5) . . ?
C1S C6S H6S 119.9 . . ?
C5S C6S H6S 119.9 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S C12S 109.4(4) . . ?
C7S C8S C9S 101.7(5) . . ?
C7S C8S C13T 93.2(9) . . ?
C12S C8S C9S 112.4(4) . . ?
C12S C8S C13T 101.9(9) . . ?
C13S C8S C7S 112.1(5) . . ?
C13S C8S C12S 111.6(5) . . ?
C13S C8S C9S 109.3(5) . . ?
C9T C8S C7S 133.0(10) . . ?
C9T C8S C12S 107.8(9) . . ?
C9T C8S C13T 106.1(12) . . ?
C14S C10S H10S 104.6 . . ?
C14S C10S H10A 102.6 . . ?
C14S C10S C11S 109.4(6) . . ?
C14S C10S C11T 104.1(10) . . ?
C9S C10S H10S 104.6 . . ?
C9S C10S C14S 116.0(6) . . ?
C9S C10S C11S 116.1(6) . . ?
C11S C10S H10S 104.6 . . ?
C9T C10S H10A 102.6 . . ?
C9T C10S C14S 132.9(10) . . ?
C9T C10S C11T 108.5(13) . . ?
C11T C10S H10A 102.6 . . ?
C8S C12S H12D 109.5 . . ?
C8S C12S H12E 109.5 . . ?
C8S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
C10S C14S H14A 109.5 . . ?
C10S C14S H14B 109.5 . . ?
C10S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C8S C9S H9SA 107.3 . . ?
C8S C9S H9SB 107.3 . . ?
C10S C9S C8S 120.1(6) . . ?
C10S C9S H9SA 107.3 . . ?
C10S C9S H9SB 107.3 . . ?
H9SA C9S H9SB 106.9 . . ?
C10S C11S H11A 109.5 . . ?
C10S C11S H11B 109.5 . . ?
C10S C11S H11C 109.5 . . ?
H11A C11S H11B 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C8S C13S H13A 109.5 . . ?
C8S C13S H13B 109.5 . . ?
C8S C13S H13C 109.5 . . ?
H13A C13S H13B 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C8S C9T H9TA 102.5 . . ?
C8S C9T H9TB 102.5 . . ?
C10S C9T C8S 138.2(17) . . ?
C10S C9T H9TA 102.5 . . ?
C10S C9T H9TB 102.5 . . ?
H9TA C9T H9TB 104.9 . . ?
C10S C11T H11D 109.5 . . ?
C10S C11T H11E 109.5 . . ?
C10S C11T H11F 109.5 . . ?
H11D C11T H11E 109.5 . . ?
H11D C11T H11F 109.5 . . ?
H11E C11T H11F 109.5 . . ?
C8S C13T H13D 109.5 . . ?
C8S C13T H13E 109.5 . . ?
C8S C13T H13F 109.5 . . ?
H13D C13T H13E 109.5 . . ?
H13D C13T H13F 109.5 . . ?
H13E C13T H13F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene/isooctane'
####################################################################### 
# 
# 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 2011643'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_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         
'C52 H41 B Fe N14 O6 Zr, 1.5(C H Cl3), 0.5(C7 H16)'
_chemical_formula_sum            'C57 H50.50 B Cl4.50 Fe N14 O6 Zr'
_chemical_formula_weight         1345.02
_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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.0551(7)
_cell_length_b                   12.7677(7)
_cell_length_c                   22.1716(13)
_cell_angle_alpha                74.184(3)
_cell_angle_beta                 85.283(3)
_cell_angle_gamma                62.992(2)
_cell_volume                     2921.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    120
_cell_measurement_theta_max      72.47
_cell_measurement_theta_min      4.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.875
_exptl_absorpt_correction_T_max  0.543
_exptl_absorpt_correction_T_min  0.280053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.3399 before and 0.3047 after correction.
The Ratio of minimum to maximum transmission is 0.2801.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1691
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.947
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55496
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.850
_diffrn_reflns_theta_min         2.073
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker Apex 2 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                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9543
_reflns_number_total             11186
_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         3.845
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         11186
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.1157
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+45.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2572
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2AA-C1AA = C2AA-C1AB
 1.5 with sigma of 0.02
 C1AB-C0AA
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(C3AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq: with sigma of 0.008 and sigma for
terminal atoms of 0.016
Uanis(C0AA) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
4. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) Cl6(0.5) C2S(0.5) H2S(0.5) H2AA(0.5) H2AB(0.5)
 H2AC(0.5) H2AD(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C0AA(0.5)
 H0AA(0.5) H0AB(0.5) H0AC(0.5) C1AB(0.5) H1AD(0.5) H1AE(0.5)
 Fixed Uiso: C1AA(0.084) C1AB(0.08)
5.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S)
5.b Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB), C2AA(H2AC,H2AD), C3AA(H3AA,H3AB), C1AB(H1AD,H1AE)
5.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C25(H25),
 C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41),
  C42(H42), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51)
5.d X=CH2 refined with riding coordinates:
 C52(H52A,H52B)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C), C1AA(H1AA,H1AB,H1AC), C0AA(H0AA,H0AB,H0AC)
;
_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 0.63526(6) 0.51818(6) 0.83185(3) 0.01806(18) Uani 1 1 d . . . . .
Fe1 Fe 0.49600(11) 0.61811(10) 0.66717(5) 0.0186(3) Uani 1 1 d . . . . .
O1 O 0.3537(5) 0.6024(5) 0.5739(2) 0.0261(12) Uani 1 1 d . . . . .
O2 O 0.6390(5) 0.4116(5) 0.7744(2) 0.0224(11) Uani 1 1 d . . . . .
O3 O 0.5279(5) 0.6444(5) 0.5335(2) 0.0270(12) Uani 1 1 d . . . . .
O4 O 0.6609(6) 0.6323(5) 0.7503(2) 0.0281(12) Uani 1 1 d . . . . .
O5 O 0.3392(5) 0.8056(5) 0.5622(2) 0.0265(12) Uani 1 1 d . . . . .
O6 O 0.4438(4) 0.6190(5) 0.7983(2) 0.0205(11) Uani 1 1 d . . . . .
N1 N 0.4153(6) 0.5479(6) 0.6327(3) 0.0227(13) Uani 1 1 d . . . . .
N2 N 0.5612(6) 0.4552(6) 0.7224(3) 0.0231(13) Uani 1 1 d . . . . .
N3 N 0.5805(6) 0.6263(6) 0.5908(3) 0.0245(14) Uani 1 1 d . . . . .
N4 N 0.6314(6) 0.6359(6) 0.6919(3) 0.0268(14) Uani 1 1 d . . . . .
N5 N 0.3679(6) 0.7727(6) 0.6254(3) 0.0250(14) Uani 1 1 d . . . . .
N6 N 0.4092(6) 0.6771(6) 0.7371(3) 0.0193(12) Uani 1 1 d . . . . .
N7 N 0.7585(6) 0.3231(5) 0.8864(3) 0.0210(13) Uani 1 1 d . . . . .
N8 N 0.9664(6) 0.3032(6) 0.8619(3) 0.0256(14) Uani 1 1 d . . . . .
N9 N 0.8197(6) 0.5169(6) 0.8505(3) 0.0224(13) Uani 1 1 d . . . . .
N10 N 0.7490(6) 0.7295(6) 0.8431(3) 0.0234(13) Uani 1 1 d . . . . .
N11 N 0.5843(6) 0.6711(5) 0.8769(3) 0.0190(12) Uani 1 1 d . . . . .
N12 N 0.3943(6) 0.6794(6) 0.9275(3) 0.0202(12) Uani 1 1 d . . . . .
N13 N 0.5242(6) 0.4790(6) 0.9126(3) 0.0181(12) Uani 1 1 d . . . . .
N14 N 0.5973(6) 0.2607(6) 0.9257(3) 0.0221(13) Uani 1 1 d . . . . .
C1 C 0.3891(10) 0.3694(9) 0.6306(4) 0.037(2) Uani 1 1 d . . . . .
H1A H 0.2999 0.3966 0.6370 0.055 Uiso 1 1 calc GR . . . .
H1B H 0.4350 0.2819 0.6509 0.055 Uiso 1 1 calc GR . . . .
H1C H 0.4031 0.3846 0.5856 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.4339(8) 0.4380(8) 0.6587(4) 0.0278(17) Uani 1 1 d . . . . .
C3 C 0.5136(8) 0.3854(7) 0.7153(4) 0.0235(16) Uani 1 1 d . . . . .
C4 C 0.5355(10) 0.2657(8) 0.7601(4) 0.036(2) Uani 1 1 d . . . . .
H4A H 0.5952 0.1991 0.7430 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.4566 0.2604 0.7662 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.5691 0.2592 0.8005 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.7539(11) 0.6517(14) 0.5315(5) 0.060(4) Uani 1 1 d . . . . .
H5A H 0.8306 0.5759 0.5341 0.091 Uiso 1 1 calc GR . . . .
H5B H 0.7749 0.7187 0.5280 0.091 Uiso 1 1 calc GR . . . .
H5C H 0.7025 0.6697 0.4945 0.091 Uiso 1 1 calc GR . . . .
C6 C 0.6828(9) 0.6376(10) 0.5893(4) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.7196(9) 0.6345(11) 0.6505(4) 0.043(3) Uani 1 1 d . . . . .
C8 C 0.8318(12) 0.6442(14) 0.6649(6) 0.063(3) Uani 1 1 d . U . . .
H8A H 0.8111 0.7302 0.6588 0.095 Uiso 1 1 calc GR . . . .
H8B H 0.8976 0.6095 0.6369 0.095 Uiso 1 1 calc GR . . . .
H8C H 0.8610 0.5995 0.7086 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.1784(9) 0.9579(8) 0.6305(4) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.1933 1.0271 0.6308 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.1058 0.9616 0.6550 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.1626 0.9615 0.5871 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.2893(8) 0.8426(7) 0.6584(4) 0.0257(16) Uani 1 1 d . . . . .
C11 C 0.3198(7) 0.7906(7) 0.7249(4) 0.0256(16) Uani 1 1 d . . . . .
C12 C 0.2594(8) 0.8551(8) 0.7738(4) 0.034(2) Uani 1 1 d . . . . .
H12A H 0.2742 0.7954 0.8147 0.051 Uiso 1 1 calc GR . . . .
H12B H 0.1695 0.9023 0.7637 0.051 Uiso 1 1 calc GR . . . .
H12C H 0.2945 0.9101 0.7753 0.051 Uiso 1 1 calc GR . . . .
C13 C 0.7119(7) 0.2393(6) 0.9082(3) 0.0184(14) Uani 1 1 d . . . . .
C14 C 0.8117(7) 0.1168(7) 0.9145(3) 0.0235(16) Uani 1 1 d . . . . .
C15 C 0.8162(8) 0.0016(7) 0.9352(4) 0.0263(16) Uani 1 1 d . . . . .
H15 H 0.7433 -0.0079 0.9478 0.032 Uiso 1 1 calc R . . . .
C16 C 0.9320(8) -0.1000(8) 0.9370(4) 0.0314(18) Uani 1 1 d . . . . .
H16 H 0.9382 -0.1798 0.9515 0.038 Uiso 1 1 calc R . . . .
C17 C 1.0391(8) -0.0847(8) 0.9174(4) 0.034(2) Uani 1 1 d . . . . .
H17 H 1.1162 -0.1547 0.9182 0.041 Uiso 1 1 calc R . . . .
C18 C 1.0350(8) 0.0304(8) 0.8969(4) 0.0291(17) Uani 1 1 d . . . . .
H18 H 1.1075 0.0404 0.8842 0.035 Uiso 1 1 calc R . . . .
C19 C 0.9200(7) 0.1294(7) 0.8961(4) 0.0256(16) Uani 1 1 d . . . . .
C20 C 0.8829(8) 0.2600(7) 0.8786(3) 0.0251(16) Uani 1 1 d . . . . .
C21 C 0.9359(7) 0.4206(8) 0.8503(4) 0.0241(16) Uani 1 1 d . . . . .
C22 C 1.0288(8) 0.4661(8) 0.8364(4) 0.0277(17) Uani 1 1 d . . . . .
C23 C 1.1571(8) 0.4081(8) 0.8300(4) 0.0307(18) Uani 1 1 d . . . . .
H23 H 1.2006 0.3229 0.8340 0.037 Uiso 1 1 calc R . . . .
C24 C 1.2179(8) 0.4799(9) 0.8175(4) 0.036(2) Uani 1 1 d . . . . .
H24 H 1.3051 0.4436 0.8119 0.043 Uiso 1 1 calc R . . . .
C25 C 1.1549(9) 0.6048(9) 0.8130(4) 0.0344(19) Uani 1 1 d . . . . .
H25 H 1.2004 0.6510 0.8051 0.041 Uiso 1 1 calc R . . . .
C26 C 1.0276(8) 0.6626(8) 0.8197(4) 0.0282(17) Uani 1 1 d . . . . .
H26 H 0.9848 0.7473 0.8170 0.034 Uiso 1 1 calc R . . . .
C27 C 0.9652(7) 0.5909(8) 0.8307(3) 0.0256(16) Uani 1 1 d . . . . .
C28 C 0.8341(7) 0.6184(7) 0.8408(3) 0.0231(15) Uani 1 1 d . . . . .
C29 C 0.6352(7) 0.7513(7) 0.8623(3) 0.0200(14) Uani 1 1 d . . . . .
C30 C 0.5508(7) 0.8653(7) 0.8766(3) 0.0228(15) Uani 1 1 d . . . . .
C31 C 0.5584(8) 0.9720(8) 0.8709(4) 0.0280(17) Uani 1 1 d . . . . .
H31 H 0.6273 0.9830 0.8520 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4633(8) 1.0630(8) 0.8934(4) 0.0295(17) Uani 1 1 d . . . . .
H32 H 0.4668 1.1373 0.8899 0.035 Uiso 1 1 calc R . . . .
C33 C 0.3617(8) 1.0456(8) 0.9214(4) 0.0296(18) Uani 1 1 d . . . . .
H33 H 0.2971 1.1091 0.9364 0.036 Uiso 1 1 calc R . . . .
C34 C 0.3535(7) 0.9392(8) 0.9278(3) 0.0252(16) Uani 1 1 d . . . . .
H34 H 0.2855 0.9275 0.9477 0.030 Uiso 1 1 calc R . . . .
C35 C 0.4484(7) 0.8487(7) 0.9041(3) 0.0215(15) Uani 1 1 d . . . . .
C36 C 0.4720(7) 0.7262(7) 0.9037(3) 0.0187(14) Uani 1 1 d . . . . .
C37 C 0.4180(7) 0.5663(7) 0.9317(3) 0.0190(14) Uani 1 1 d . . . . .
C38 C 0.3338(7) 0.5150(7) 0.9588(3) 0.0195(14) Uani 1 1 d . . . . .
C39 C 0.2167(7) 0.5644(7) 0.9834(3) 0.0231(15) Uani 1 1 d . . . . .
H39 H 0.1781 0.6465 0.9860 0.028 Uiso 1 1 calc R . . . .
C40 C 0.1590(7) 0.4911(7) 1.0038(3) 0.0246(16) Uani 1 1 d . . . . .
H40 H 0.0784 0.5236 1.0201 0.030 Uiso 1 1 calc R . . . .
C41 C 0.2158(7) 0.3692(7) 1.0013(3) 0.0219(15) Uani 1 1 d . . . . .
H41 H 0.1731 0.3208 1.0155 0.026 Uiso 1 1 calc R . . . .
C42 C 0.3347(7) 0.3179(7) 0.9781(3) 0.0218(15) Uani 1 1 d . . . . .
H42 H 0.3746 0.2349 0.9772 0.026 Uiso 1 1 calc R . . . .
C43 C 0.3920(7) 0.3932(7) 0.9565(3) 0.0209(15) Uani 1 1 d . . . . .
C44 C 0.5113(7) 0.3711(6) 0.9295(3) 0.0176(14) Uani 1 1 d . . . . .
C45 C 0.3273(7) 0.7430(8) 0.4664(4) 0.0274(17) Uani 1 1 d . . . . .
C46 C 0.3092(8) 0.6689(8) 0.4377(4) 0.0311(18) Uani 1 1 d . . . . .
H46 H 0.3355 0.5857 0.4595 0.037 Uiso 1 1 calc R . . . .
C47 C 0.2535(9) 0.7119(9) 0.3776(4) 0.037(2) Uani 1 1 d . . . . .
H47 H 0.2417 0.6584 0.3592 0.044 Uiso 1 1 calc R . . . .
C48 C 0.2151(9) 0.8336(10) 0.3443(4) 0.043(2) Uani 1 1 d . . . . .
C49 C 0.2346(11) 0.9089(10) 0.3726(5) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.2104 0.9917 0.3505 0.058 Uiso 1 1 calc R . . . .
C50 C 0.2885(10) 0.8647(9) 0.4323(4) 0.041(2) Uani 1 1 d . . . . .
H50 H 0.2998 0.9182 0.4510 0.050 Uiso 1 1 calc R . . . .
C51 C 0.1576(11) 0.8775(11) 0.2804(5) 0.054(3) Uani 1 1 d . . . . .
H51 H 0.1503 0.8189 0.2645 0.065 Uiso 1 1 calc R . . . .
C52 C 0.1162(15) 0.9860(12) 0.2439(6) 0.078(5) Uani 1 1 d . . . . .
H52A H 0.1209 1.0485 0.2573 0.094 Uiso 1 1 calc R . . . .
H52B H 0.0808 1.0037 0.2034 0.094 Uiso 1 1 calc R . . . .
B1 B 0.3897(8) 0.6966(8) 0.5363(4) 0.0240(18) Uani 1 1 d . . . . .
Cl1 Cl 0.0760(3) 0.6173(4) 0.54200(14) 0.0649(9) Uani 1 1 d . . . . .
Cl2 Cl 0.0956(2) 0.6954(3) 0.64998(11) 0.0493(6) Uani 1 1 d . . . . .
Cl3 Cl -0.0626(3) 0.8708(4) 0.54218(17) 0.0829(12) Uani 1 1 d . . . . .
C1S C 0.0744(10) 0.7356(11) 0.5671(5) 0.048(3) Uani 1 1 d . . . . .
H1S H 0.1459 0.7508 0.5484 0.057 Uiso 1 1 calc R . . . .
Cl4 Cl 1.1105(8) 0.3019(6) 0.6123(2) 0.070(2) Uani 0.5 1 d . . P . .
Cl5 Cl 1.2123(8) 0.1874(5) 0.7392(2) 0.069(2) Uani 0.5 1 d . . P . .
Cl6 Cl 0.9407(7) 0.3544(8) 0.7119(3) 0.0727(19) Uani 0.5 1 d . . P . .
C2S C 1.095(2) 0.313(2) 0.6905(11) 0.054(5) Uani 0.5 1 d . U P . .
H2S H 1.1104 0.3841 0.6903 0.065 Uiso 0.5 1 calc R . P . .
C2AA C 0.5302(18) 0.9564(16) 0.5887(8) 0.092(5) Uani 1 1 d D U . . .
H2AA H 0.6210 0.9274 0.5842 0.110 Uiso 0.5 1 calc R . P A 1
H2AB H 0.5164 0.8831 0.5967 0.110 Uiso 0.5 1 calc R . P A 1
H2AC H 0.6202 0.9343 0.5899 0.110 Uiso 0.5 1 calc R . P B 2
H2AD H 0.5209 0.8804 0.6005 0.110 Uiso 0.5 1 calc R . P B 2
C3AA C 0.478(2) 1.0243(19) 0.5287(9) 0.102(6) Uani 1 1 d . U . . .
H3AA H 0.4851 1.1010 0.5203 0.123 Uiso 1 1 calc R . . . .
H3AB H 0.3875 1.0470 0.5306 0.123 Uiso 1 1 calc R . . . .
C1AA C 0.505(4) 0.992(3) 0.6507(12) 0.084 Uiso 0.5 1 d D . P C 1
H1AA H 0.5348 1.0521 0.6496 0.126 Uiso 0.5 1 calc GR . P C 1
H1AB H 0.5490 0.9192 0.6853 0.126 Uiso 0.5 1 calc GR . P C 1
H1AC H 0.4153 1.0267 0.6571 0.126 Uiso 0.5 1 calc GR . P C 1
C0AA C 0.531(3) 0.959(2) 0.6971(11) 0.067(7) Uani 0.5 1 d D U P C 2
H0AA H 0.6111 0.9611 0.6981 0.100 Uiso 0.5 1 calc GR . P C 2
H0AB H 0.5451 0.8745 0.7055 0.100 Uiso 0.5 1 calc GR . P C 2
H0AC H 0.4786 0.9959 0.7291 0.100 Uiso 0.5 1 calc GR . P C 2
C1AB C 0.466(3) 1.030(3) 0.6329(11) 0.080 Uiso 0.5 1 d D . P C 2
H1AD H 0.3773 1.0470 0.6343 0.096 Uiso 0.5 1 calc R . P C 2
H1AE H 0.4697 1.1093 0.6194 0.096 Uiso 0.5 1 calc R . P C 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 2.088(5) . ?
Zr1 O4 2.090(5) . ?
Zr1 O6 2.145(5) . ?
Zr1 N7 2.274(6) . ?
Zr1 N9 2.287(6) . ?
Zr1 N11 2.250(6) . ?
Zr1 N13 2.230(6) . ?
Fe1 N1 1.903(7) . ?
Fe1 N2 1.931(6) . ?
Fe1 N3 1.906(6) . ?
Fe1 N4 1.889(7) . ?
Fe1 N5 1.900(7) . ?
Fe1 N6 1.929(6) . ?
O1 N1 1.388(8) . ?
O1 B1 1.482(11) . ?
O2 N2 1.368(8) . ?
O3 N3 1.381(8) . ?
O3 B1 1.490(10) . ?
O4 N4 1.354(9) . ?
O5 N5 1.373(8) . ?
O5 B1 1.499(11) . ?
O6 N6 1.351(8) . ?
N1 C2 1.283(11) . ?
N2 C3 1.306(10) . ?
N3 C6 1.302(12) . ?
N4 C7 1.342(10) . ?
N5 C10 1.305(10) . ?
N6 C11 1.323(10) . ?
N7 C13 1.383(10) . ?
N7 C20 1.365(10) . ?
N8 C20 1.336(11) . ?
N8 C21 1.324(11) . ?
N9 C21 1.382(10) . ?
N9 C28 1.342(10) . ?
N10 C28 1.334(10) . ?
N10 C29 1.328(10) . ?
N11 C29 1.374(9) . ?
N11 C36 1.382(9) . ?
N12 C36 1.329(10) . ?
N12 C37 1.316(10) . ?
N13 C37 1.391(9) . ?
N13 C44 1.402(9) . ?
N14 C13 1.327(10) . ?
N14 C44 1.339(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.493(12) . ?
C2 C3 1.450(12) . ?
C3 C4 1.497(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.498(12) . ?
C6 C7 1.447(14) . ?
C7 C8 1.481(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.480(11) . ?
C10 C11 1.444(11) . ?
C11 C12 1.481(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.453(10) . ?
C14 C15 1.394(12) . ?
C14 C19 1.401(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.403(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(11) . ?
C19 C20 1.459(11) . ?
C21 C22 1.457(11) . ?
C22 C23 1.394(12) . ?
C22 C27 1.393(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(13) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(12) . ?
C27 C28 1.466(11) . ?
C29 C30 1.451(11) . ?
C30 C31 1.378(12) . ?
C30 C35 1.409(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(12) . ?
C32 H32 0.9500 . ?
C32 C33 1.408(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(11) . ?
C35 C36 1.459(10) . ?
C37 C38 1.451(10) . ?
C38 C39 1.393(10) . ?
C38 C43 1.400(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(11) . ?
C40 H40 0.9500 . ?
C40 C41 1.403(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(11) . ?
C43 C44 1.445(10) . ?
C45 C46 1.374(12) . ?
C45 C50 1.400(12) . ?
C45 B1 1.614(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.394(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(14) . ?
C48 C49 1.390(15) . ?
C48 C51 1.476(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.377(13) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.285(17) . ?
C52 H52A 0.9500 . ?
C52 H52B 0.9500 . ?
Cl1 C1S 1.738(13) . ?
Cl2 C1S 1.774(10) . ?
Cl3 C1S 1.748(11) . ?
C1S H1S 1.0000 . ?
Cl4 C2S 1.77(2) . ?
Cl5 C2S 1.73(3) . ?
Cl6 C2S 1.75(3) . ?
C2S H2S 1.0000 . ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 0.9900 . ?
C2AA H2AC 0.9900 . ?
C2AA H2AD 0.9900 . ?
C2AA C3AA 1.39(2) . ?
C2AA C1AA 1.528(18) . ?
C2AA C1AB 1.472(18) . ?
C3AA C3AA 1.52(4) 2_676 ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C1AB 1.515(19) . ?
C1AB H1AD 0.9900 . ?
C1AB H1AE 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O4 86.0(2) . . ?
O2 Zr1 O6 82.1(2) . . ?
O2 Zr1 N7 75.2(2) . . ?
O2 Zr1 N9 116.9(2) . . ?
O2 Zr1 N11 164.2(2) . . ?
O2 Zr1 N13 104.8(2) . . ?
O4 Zr1 O6 82.9(2) . . ?
O4 Zr1 N7 132.4(2) . . ?
O4 Zr1 N9 75.0(2) . . ?
O4 Zr1 N11 86.8(2) . . ?
O4 Zr1 N13 152.5(2) . . ?
O6 Zr1 N7 135.0(2) . . ?
O6 Zr1 N9 149.2(2) . . ?
O6 Zr1 N11 83.1(2) . . ?
O6 Zr1 N13 73.9(2) . . ?
N7 Zr1 N9 75.5(2) . . ?
N11 Zr1 N7 119.6(2) . . ?
N11 Zr1 N9 74.6(2) . . ?
N13 Zr1 N7 75.1(2) . . ?
N13 Zr1 N9 119.4(2) . . ?
N13 Zr1 N11 76.1(2) . . ?
N1 Fe1 N2 78.2(3) . . ?
N1 Fe1 N3 86.6(3) . . ?
N1 Fe1 N6 111.5(3) . . ?
N3 Fe1 N2 112.8(3) . . ?
N3 Fe1 N6 155.4(3) . . ?
N4 Fe1 N1 156.7(3) . . ?
N4 Fe1 N2 90.2(3) . . ?
N4 Fe1 N3 79.2(3) . . ?
N4 Fe1 N5 110.1(3) . . ?
N4 Fe1 N6 87.9(3) . . ?
N5 Fe1 N1 87.1(3) . . ?
N5 Fe1 N2 154.9(3) . . ?
N5 Fe1 N3 86.2(3) . . ?
N5 Fe1 N6 78.6(3) . . ?
N6 Fe1 N2 87.9(3) . . ?
N1 O1 B1 111.4(6) . . ?
N2 O2 Zr1 123.8(4) . . ?
N3 O3 B1 110.2(5) . . ?
N4 O4 Zr1 123.4(5) . . ?
N5 O5 B1 111.6(6) . . ?
N6 O6 Zr1 122.6(4) . . ?
O1 N1 Fe1 122.4(5) . . ?
C2 N1 Fe1 119.9(6) . . ?
C2 N1 O1 116.7(7) . . ?
O2 N2 Fe1 126.0(5) . . ?
C3 N2 Fe1 117.3(5) . . ?
C3 N2 O2 115.9(6) . . ?
O3 N3 Fe1 123.3(5) . . ?
C6 N3 Fe1 119.2(6) . . ?
C6 N3 O3 116.3(6) . . ?
O4 N4 Fe1 127.1(5) . . ?
C7 N4 Fe1 118.0(6) . . ?
C7 N4 O4 114.1(7) . . ?
O5 N5 Fe1 122.5(5) . . ?
C10 N5 Fe1 119.5(5) . . ?
C10 N5 O5 116.9(7) . . ?
O6 N6 Fe1 125.2(5) . . ?
C11 N6 Fe1 117.7(5) . . ?
C11 N6 O6 116.3(6) . . ?
C13 N7 Zr1 121.7(5) . . ?
C20 N7 Zr1 124.7(5) . . ?
C20 N7 C13 107.7(6) . . ?
C21 N8 C20 122.3(7) . . ?
C21 N9 Zr1 124.5(5) . . ?
C28 N9 Zr1 123.5(5) . . ?
C28 N9 C21 108.1(6) . . ?
C29 N10 C28 122.0(7) . . ?
C29 N11 Zr1 124.1(5) . . ?
C29 N11 C36 107.4(6) . . ?
C36 N11 Zr1 124.6(5) . . ?
C37 N12 C36 123.5(7) . . ?
C37 N13 Zr1 125.0(5) . . ?
C37 N13 C44 106.2(6) . . ?
C44 N13 Zr1 121.9(5) . . ?
C13 N14 C44 122.3(7) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.9(8) . . ?
N1 C2 C3 111.6(7) . . ?
C3 C2 C1 124.3(7) . . ?
N2 C3 C2 112.1(7) . . ?
N2 C3 C4 124.9(8) . . ?
C2 C3 C4 123.0(8) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 124.2(9) . . ?
N3 C6 C7 111.6(7) . . ?
C7 C6 C5 124.1(9) . . ?
N4 C7 C6 111.3(8) . . ?
N4 C7 C8 123.1(9) . . ?
C6 C7 C8 125.2(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N5 C10 C9 123.4(7) . . ?
N5 C10 C11 112.0(7) . . ?
C11 C10 C9 124.5(7) . . ?
N6 C11 C10 111.4(7) . . ?
N6 C11 C12 123.8(7) . . ?
C10 C11 C12 124.8(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C13 C14 109.6(6) . . ?
N14 C13 N7 127.7(7) . . ?
N14 C13 C14 122.5(7) . . ?
C15 C14 C13 133.0(7) . . ?
C15 C14 C19 120.5(7) . . ?
C19 C14 C13 106.5(7) . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.8(8) . . ?
C16 C15 H15 121.1 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(8) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(8) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 121.6 . . ?
C19 C18 C17 116.8(8) . . ?
C19 C18 H18 121.6 . . ?
C14 C19 C20 106.2(7) . . ?
C18 C19 C14 122.6(8) . . ?
C18 C19 C20 131.2(8) . . ?
N7 C20 C19 110.0(7) . . ?
N8 C20 N7 128.3(7) . . ?
N8 C20 C19 121.5(7) . . ?
N8 C21 N9 128.7(7) . . ?
N8 C21 C22 122.0(7) . . ?
N9 C21 C22 109.3(7) . . ?
C23 C22 C21 132.2(8) . . ?
C23 C22 C27 121.5(8) . . ?
C27 C22 C21 106.3(7) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 C22 116.9(8) . . ?
C24 C23 H23 121.5 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(8) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(9) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 121.5 . . ?
C25 C26 C27 117.0(8) . . ?
C27 C26 H26 121.5 . . ?
C22 C27 C28 106.0(7) . . ?
C26 C27 C22 121.3(8) . . ?
C26 C27 C28 132.6(8) . . ?
N9 C28 C27 110.2(7) . . ?
N10 C28 N9 128.4(7) . . ?
N10 C28 C27 121.2(7) . . ?
N10 C29 N11 127.2(7) . . ?
N10 C29 C30 122.0(7) . . ?
N11 C29 C30 110.5(6) . . ?
C31 C30 C29 132.9(8) . . ?
C31 C30 C35 121.1(7) . . ?
C35 C30 C29 105.9(7) . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.6(8) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.7(8) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 121.1 . . ?
C33 C34 C35 117.8(8) . . ?
C35 C34 H34 121.1 . . ?
C30 C35 C36 106.4(6) . . ?
C34 C35 C30 120.5(7) . . ?
C34 C35 C36 132.9(7) . . ?
N11 C36 C35 109.6(6) . . ?
N12 C36 N11 127.9(7) . . ?
N12 C36 C35 122.4(7) . . ?
N12 C37 N13 126.5(7) . . ?
N12 C37 C38 123.2(7) . . ?
N13 C37 C38 110.3(6) . . ?
C39 C38 C37 132.5(7) . . ?
C39 C38 C43 121.0(7) . . ?
C43 C38 C37 106.5(6) . . ?
C38 C39 H39 121.0 . . ?
C40 C39 C38 118.0(7) . . ?
C40 C39 H39 121.0 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.6(7) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(7) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 121.3 . . ?
C43 C42 C41 117.4(7) . . ?
C43 C42 H42 121.3 . . ?
C38 C43 C44 107.0(7) . . ?
C42 C43 C38 121.2(7) . . ?
C42 C43 C44 131.8(7) . . ?
N13 C44 C43 110.0(6) . . ?
N14 C44 N13 126.7(7) . . ?
N14 C44 C43 123.3(7) . . ?
C46 C45 C50 117.1(8) . . ?
C46 C45 B1 123.3(8) . . ?
C50 C45 B1 119.6(8) . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.1(9) . . ?
C47 C46 H46 119.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.1(9) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C51 119.5(10) . . ?
C49 C48 C47 118.3(8) . . ?
C49 C48 C51 122.2(10) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(10) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 119.1 . . ?
C49 C50 C45 121.9(9) . . ?
C49 C50 H50 119.1 . . ?
C48 C51 H51 116.3 . . ?
C52 C51 C48 127.5(12) . . ?
C52 C51 H51 116.3 . . ?
C51 C52 H52A 120.0 . . ?
C51 C52 H52B 120.0 . . ?
H52A C52 H52B 120.0 . . ?
O1 B1 O3 110.3(7) . . ?
O1 B1 O5 111.2(6) . . ?
O1 B1 C45 108.0(7) . . ?
O3 B1 O5 110.6(7) . . ?
O3 B1 C45 109.8(6) . . ?
O5 B1 C45 106.8(7) . . ?
Cl1 C1S Cl2 111.1(6) . . ?
Cl1 C1S Cl3 112.1(6) . . ?
Cl1 C1S H1S 107.9 . . ?
Cl2 C1S H1S 107.9 . . ?
Cl3 C1S Cl2 110.0(6) . . ?
Cl3 C1S H1S 107.9 . . ?
Cl4 C2S H2S 105.6 . . ?
Cl5 C2S Cl4 110.4(14) . . ?
Cl5 C2S Cl6 118.2(14) . . ?
Cl5 C2S H2S 105.7 . . ?
Cl6 C2S Cl4 110.3(14) . . ?
Cl6 C2S H2S 105.6 . . ?
H2AA C2AA H2AB 105.7 . . ?
H2AC C2AA H2AD 108.4 . . ?
C3AA C2AA H2AA 104.7 . . ?
C3AA C2AA H2AB 104.7 . . ?
C3AA C2AA H2AC 110.0 . . ?
C3AA C2AA H2AD 110.0 . . ?
C3AA C2AA C1AA 130(2) . . ?
C3AA C2AA C1AB 108.4(18) . . ?
C1AA C2AA H2AA 104.7 . . ?
C1AA C2AA H2AB 104.7 . . ?
C1AB C2AA H2AC 110.0 . . ?
C1AB C2AA H2AD 110.0 . . ?
C2AA C3AA C3AA 123(2) . 2_676 ?
C2AA C3AA H3AA 106.7 . . ?
C2AA C3AA H3AB 106.7 . . ?
C3AA C3AA H3AA 106.7 2_676 . ?
C3AA C3AA H3AB 106.7 2_676 . ?
H3AA C3AA H3AB 106.6 . . ?
C2AA C1AA H1AA 109.5 . . ?
C2AA C1AA H1AB 109.5 . . ?
C2AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C1AB C0AA H0AA 109.5 . . ?
C1AB C0AA H0AB 109.5 . . ?
C1AB C0AA H0AC 109.5 . . ?
C2AA C1AB C0AA 108(2) . . ?
C2AA C1AB H1AD 110.2 . . ?
C2AA C1AB H1AE 110.2 . . ?
C0AA C1AB H1AD 110.1 . . ?
C0AA C1AB H1AE 110.1 . . ?
H1AD C1AB H1AE 108.5 . . ?

_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_sd204
_database_code_depnum_ccdc_archive 'CCDC 2011644'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2022-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_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         'C58 H47 B Fe N14 O6 Zr, 2.13(C H Cl3)'
_chemical_formula_sum            'C60.12 H49.12 B Cl6.38 Fe N14 O6 Zr'
_chemical_formula_weight         1447.63
_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 0.1780 0.2030 '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                   12.875(3)
_cell_length_b                   14.749(3)
_cell_length_c                   19.981(4)
_cell_angle_alpha                101.30(3)
_cell_angle_beta                 104.72(3)
_cell_angle_gamma                96.60(3)
_cell_volume                     3543.8(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    841
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            58183
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.879
_diffrn_reflns_theta_min         3.212
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mar CCD'
_diffrn_measurement_method       ?
_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                13642
_reflns_number_total             15466
_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         2.467
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0105(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         15466
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0931
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0314P)²+37.3704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2109
_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
 Cl6S-C2S = Cl5S-C2S = Cl4S-C2S
 1.78 with sigma of 0.005
 Cl14-C5S = Cl13-C5S = Cl15-C5S
 1.7 with sigma of 0.02
 Cl13-Cl14 = Cl14-Cl15 = Cl15-Cl13
 2.9 with sigma of 0.02
 Cl4S-Cl6S
 2.9 with sigma of 0.004
 Cl6S-Cl5S
 2.9 with sigma of 0.004
 Cl5S-Cl4S
 2.9 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(Cl0A) \\sim Ueq, Uanis(Cl2S) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Cl12) \\sim Ueq, Uanis(Cl1S) \\sim Ueq, Uanis(Cl10) \\sim Ueq, Uanis(C4S)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cl6S) = Uanis(Cl5S) = Uanis(C2S) = Uanis(Cl4S)
Uanis(C5S) = Uanis(Cl15) = Uanis(Cl14) = Uanis(Cl13)
Uanis(C5S) = Uanis(Cl13) = Uanis(Cl14) = Uanis(Cl15)
Uanis(Cl13) = Uanis(C5S) = Uanis(Cl14) = Uanis(Cl15)
4. Others
 Sof(H3BC)=Sof(H3BD)=Sof(H6BC)=Sof(H6BD)=1-FVAR(1)
 Sof(H3AA)=Sof(H3AB)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
 Fixed Sof: C4A(0.5) H4AA(0.5) H4AB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5) Cl0A(0.5) Cl2S(0.5) Cl3S(0.5)
 C1S(0.5) H1S(0.5) Cl1S(0.25) Cl10(0.25) Cl12(0.25) C4S(0.25) H4S(0.25)
 Cl4S(0.25) Cl5S(0.25) Cl6S(0.25) C2S(0.25) H2S(0.25) Cl13(0.125) Cl14(0.125)
 Cl15(0.125) C5S(0.125) H5S(0.125)
5.a Ternary CH refined with riding coordinates:
 C1S(H1S), C4S(H4S), C2S(H2S), C3S(H3S), C5S(H5S)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3BC,H3BD), C3(H3AA,H3AB), C6(H6BC,H6BD), C6(H6AA,H6AB), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C4A(H4AA,H4AB), C5A(H5AA,H5AB), C4(H4A,H4B),
 C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), 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)
5.d X=CH2 refined with riding coordinates:
 C26(H26A,H26B)
;
_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 0.31180(4) 0.77039(3) 0.38052(2) 0.02551(15) Uani 1 1 d . . . . .
Fe1 Fe 0.25059(6) 0.60442(5) 0.19834(4) 0.02524(19) Uani 1 1 d . . . . .
O1 O 0.1112(3) 0.4501(3) 0.08433(18) 0.0279(8) Uani 1 1 d . . . . .
O2 O 0.2622(3) 0.6220(3) 0.34899(18) 0.0274(8) Uani 1 1 d . . . . .
O3 O 0.3070(3) 0.4596(3) 0.0998(2) 0.0320(8) Uani 1 1 d . . . . .
O4 O 0.4137(3) 0.7423(3) 0.3159(2) 0.0327(9) Uani 1 1 d . . . . .
O5 O 0.2078(3) 0.5728(3) 0.04480(19) 0.0304(8) Uani 1 1 d . . . . .
O6 O 0.1940(3) 0.7654(3) 0.28526(19) 0.0285(8) Uani 1 1 d . . . . .
N1 N 0.1351(4) 0.4989(3) 0.1544(2) 0.0268(9) Uani 1 1 d . . . . .
N2 N 0.2160(4) 0.5742(3) 0.2804(2) 0.0255(9) Uani 1 1 d . . . . .
N3 N 0.3424(4) 0.5288(3) 0.1627(2) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.3927(4) 0.6686(3) 0.2589(2) 0.0298(10) Uani 1 1 d . . . . .
N5 N 0.2122(4) 0.6349(3) 0.1072(2) 0.0281(9) Uani 1 1 d . . . . .
N6 N 0.1935(4) 0.7177(3) 0.2198(2) 0.0277(9) Uani 1 1 d . . . . .
N7 N 0.1844(4) 0.7563(3) 0.4390(2) 0.0263(9) Uani 1 1 d . . . . .
N8 N 0.0690(4) 0.8615(3) 0.3921(2) 0.0282(9) Uani 1 1 d . . . . .
N9 N 0.2551(4) 0.9111(3) 0.3935(2) 0.0275(9) Uani 1 1 d . . . . .
N10 N 0.4141(4) 1.0108(3) 0.3862(2) 0.0317(10) Uani 1 1 d . . . . .
N11 N 0.4659(3) 0.8766(3) 0.4318(2) 0.0275(9) Uani 1 1 d . . . . .
N12 N 0.5856(4) 0.7791(3) 0.4865(2) 0.0310(10) Uani 1 1 d . . . . .
N13 N 0.3970(4) 0.7214(3) 0.4775(2) 0.0269(9) Uani 1 1 d . . . . .
N14 N 0.2448(4) 0.6422(3) 0.5068(2) 0.0297(10) Uani 1 1 d . . . . .
C1 C 0.0846(4) 0.4633(4) 0.1944(3) 0.0269(10) Uani 1 1 d . . . . .
C2 C 0.1269(4) 0.5124(4) 0.2682(3) 0.0270(10) Uani 1 1 d . . . . .
C3 C 0.0743(5) 0.4938(4) 0.3232(3) 0.0348(12) Uani 1 1 d . . . . .
H3BC H 0.0690 0.5540 0.3533 0.042 Uiso 0.53(8) 1 calc R . P A 2
H3BD H 0.1193 0.4596 0.3542 0.042 Uiso 0.53(8) 1 calc R . P A 2
H3AA H 0.0322 0.5440 0.3342 0.042 Uiso 0.47(8) 1 calc R . P A 1
H3AB H 0.1311 0.4945 0.3674 0.042 Uiso 0.47(8) 1 calc R . P A 1
C6 C -0.0050(5) 0.3802(4) 0.1692(3) 0.0349(12) Uani 1 1 d . . . . .
H6BC H 0.0178 0.3285 0.1396 0.042 Uiso 0.53(8) 1 calc R . P A 2
H6BD H -0.0702 0.3968 0.1388 0.042 Uiso 0.53(8) 1 calc R . P A 2
H6AA H 0.0258 0.3218 0.1619 0.042 Uiso 0.47(8) 1 calc R . P A 1
H6AB H -0.0551 0.3830 0.1233 0.042 Uiso 0.47(8) 1 calc R . P A 1
C7 C 0.4484(4) 0.5515(4) 0.1900(3) 0.0324(12) Uani 1 1 d . . . . .
C8 C 0.4772(4) 0.6309(4) 0.2499(3) 0.0323(12) Uani 1 1 d . . . . .
C9 C 0.5913(5) 0.6665(5) 0.2947(3) 0.0375(13) Uani 1 1 d . . . . .
H9A H 0.5941 0.6752 0.3455 0.045 Uiso 1 1 calc R . . . .
H9B H 0.6171 0.7283 0.2867 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6663(5) 0.5976(5) 0.2765(3) 0.0423(15) Uani 1 1 d . . . . .
H10A H 0.7432 0.6292 0.2972 0.051 Uiso 1 1 calc R . . . .
H10B H 0.6554 0.5436 0.2981 0.051 Uiso 1 1 calc R . . . .
C11 C 0.6432(5) 0.5620(5) 0.1958(4) 0.0440(15) Uani 1 1 d . . . . .
H11A H 0.6499 0.6163 0.1739 0.053 Uiso 1 1 calc R . . . .
H11B H 0.6981 0.5235 0.1860 0.053 Uiso 1 1 calc R . . . .
C12 C 0.5300(5) 0.5038(5) 0.1626(3) 0.0417(14) Uani 1 1 d . . . . .
H12A H 0.5108 0.4945 0.1102 0.050 Uiso 1 1 calc R . . . .
H12B H 0.5291 0.4413 0.1739 0.050 Uiso 1 1 calc R . . . .
C13 C 0.1642(4) 0.7072(4) 0.1006(3) 0.0293(11) Uani 1 1 d . . . . .
C14 C 0.1612(4) 0.7608(4) 0.1688(3) 0.0284(11) Uani 1 1 d . . . . .
C15 C 0.1246(5) 0.8540(4) 0.1778(3) 0.0330(12) Uani 1 1 d . . . . .
H15A H 0.1828 0.9016 0.2140 0.040 Uiso 1 1 calc R . . . .
H15B H 0.0589 0.8498 0.1950 0.040 Uiso 1 1 calc R . . . .
C16 C 0.0984(7) 0.8847(5) 0.1075(4) 0.0535(19) Uani 1 1 d . . . . .
H16A H 0.0530 0.9343 0.1105 0.064 Uiso 1 1 calc R . . . .
H16B H 0.1672 0.9120 0.0999 0.064 Uiso 1 1 calc R . . . .
C17 C 0.0401(7) 0.8062(5) 0.0456(4) 0.0546(19) Uani 1 1 d . . . . .
H17A H 0.0190 0.8314 0.0025 0.066 Uiso 1 1 calc R . . . .
H17B H -0.0276 0.7777 0.0538 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1091(5) 0.7297(4) 0.0321(3) 0.0355(13) Uani 1 1 d . . . . .
H18A H 0.0617 0.6724 -0.0010 0.043 Uiso 1 1 calc R . . . .
H18B H 0.1645 0.7518 0.0097 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1809(4) 0.4071(4) -0.0236(3) 0.0296(11) Uani 1 1 d . . . . .
C20 C 0.0989(5) 0.4157(4) -0.0821(3) 0.0312(11) Uani 1 1 d . . . . .
H20 H 0.0538 0.4614 -0.0756 0.037 Uiso 1 1 calc R . . . .
C21 C 0.0821(5) 0.3583(4) -0.1500(3) 0.0326(12) Uani 1 1 d . . . . .
H21 H 0.0261 0.3663 -0.1886 0.039 Uiso 1 1 calc R . . . .
C22 C 0.1455(5) 0.2901(4) -0.1620(3) 0.0320(12) Uani 1 1 d . . . . .
C23 C 0.2270(5) 0.2800(4) -0.1038(3) 0.0356(13) Uani 1 1 d . . . . .
H23 H 0.2710 0.2333 -0.1103 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2444(5) 0.3381(4) -0.0363(3) 0.0339(12) Uani 1 1 d . . . . .
H24 H 0.3010 0.3306 0.0022 0.041 Uiso 1 1 calc R . . . .
C25 C 0.1255(5) 0.2322(4) -0.2344(3) 0.0378(13) Uani 1 1 d . . . . .
H25 H 0.0616 0.2367 -0.2691 0.045 Uiso 1 1 calc R . . . .
C26 C 0.1882(6) 0.1747(5) -0.2558(3) 0.0457(15) Uani 1 1 d . . . . .
H26A H 0.2531 0.1679 -0.2231 0.055 Uiso 1 1 calc R . . . .
H26B H 0.1685 0.1401 -0.3039 0.055 Uiso 1 1 calc R . . . .
C27 C 0.0876(4) 0.7887(4) 0.4208(3) 0.0269(10) Uani 1 1 d . . . . .
C28 C 0.0058(4) 0.7361(4) 0.4438(3) 0.0281(11) Uani 1 1 d . . . . .
C29 C -0.1040(5) 0.7369(4) 0.4348(3) 0.0326(12) Uani 1 1 d . . . . .
H29 H -0.1407 0.7764 0.4082 0.039 Uiso 1 1 calc R . . . .
C30 C -0.1596(5) 0.6781(5) 0.4660(3) 0.0390(13) Uani 1 1 d . . . . .
H30 H -0.2350 0.6782 0.4611 0.047 Uiso 1 1 calc R . . . .
C31 C -0.1055(5) 0.6191(5) 0.5043(3) 0.0372(13) Uani 1 1 d . . . . .
H31 H -0.1450 0.5794 0.5249 0.045 Uiso 1 1 calc R . . . .
C32 C 0.0055(5) 0.6174(4) 0.5131(3) 0.0339(12) Uani 1 1 d . . . . .
H32 H 0.0423 0.5780 0.5396 0.041 Uiso 1 1 calc R . . . .
C33 C 0.0598(5) 0.6755(4) 0.4814(3) 0.0291(11) Uani 1 1 d . . . . .
C34 C 0.1708(4) 0.6889(4) 0.4764(3) 0.0283(11) Uani 1 1 d . . . . .
C35 C 0.3489(5) 0.6584(4) 0.5073(3) 0.0294(11) Uani 1 1 d . . . . .
C36 C 0.4315(5) 0.6132(4) 0.5469(3) 0.0322(12) Uani 1 1 d . . . . .
C37 C 0.4248(5) 0.5438(4) 0.5846(3) 0.0362(13) Uani 1 1 d . . . . .
H37 H 0.3569 0.5161 0.5885 0.043 Uiso 1 1 calc R . . . .
C38 C 0.5222(6) 0.5170(4) 0.6164(3) 0.0410(14) Uani 1 1 d . . . . .
H38 H 0.5207 0.4696 0.6423 0.049 Uiso 1 1 calc R . . . .
C39 C 0.6220(5) 0.5584(5) 0.6111(3) 0.0413(14) Uani 1 1 d . . . . .
H39 H 0.6869 0.5383 0.6333 0.050 Uiso 1 1 calc R . . . .
C40 C 0.6286(5) 0.6284(4) 0.5739(3) 0.0360(13) Uani 1 1 d . . . . .
H40 H 0.6967 0.6571 0.5709 0.043 Uiso 1 1 calc R . . . .
C41 C 0.5312(5) 0.6545(4) 0.5414(3) 0.0315(12) Uani 1 1 d . . . . .
C42 C 0.5079(5) 0.7234(4) 0.4987(3) 0.0294(11) Uani 1 1 d . . . . .
C43 C 0.5659(4) 0.8506(4) 0.4571(3) 0.0296(11) Uani 1 1 d . . . . .
C44 C 0.6523(4) 0.9170(4) 0.4498(3) 0.0310(11) Uani 1 1 d . . . . .
C45 C 0.7640(5) 0.9212(5) 0.4673(3) 0.0368(13) Uani 1 1 d . . . . .
H45 H 0.7978 0.8762 0.4890 0.044 Uiso 1 1 calc R . . . .
C46 C 0.8247(5) 0.9943(5) 0.4517(3) 0.0401(14) Uani 1 1 d . . . . .
H46 H 0.9014 0.9976 0.4609 0.048 Uiso 1 1 calc R . . . .
C47 C 0.7755(5) 1.0632(5) 0.4226(3) 0.0410(14) Uani 1 1 d . . . . .
H47 H 0.8191 1.1123 0.4126 0.049 Uiso 1 1 calc R . . . .
C48 C 0.6639(5) 1.0605(4) 0.4083(3) 0.0383(13) Uani 1 1 d . . . . .
H48 H 0.6306 1.1084 0.3903 0.046 Uiso 1 1 calc R . . . .
C49 C 0.6026(5) 0.9860(4) 0.4210(3) 0.0327(12) Uani 1 1 d . . . . .
C50 C 0.4861(5) 0.9590(4) 0.4111(3) 0.0298(11) Uani 1 1 d . . . . .
C51 C 0.3080(4) 0.9884(4) 0.3799(3) 0.0297(11) Uani 1 1 d . . . . .
C52 C 0.2307(5) 1.0482(4) 0.3571(3) 0.0323(12) Uani 1 1 d . . . . .
C53 C 0.2430(5) 1.1335(4) 0.3383(4) 0.0435(15) Uani 1 1 d . . . . .
H53 H 0.3123 1.1636 0.3383 0.052 Uiso 1 1 calc R . . . .
C54 C 0.1504(6) 1.1735(5) 0.3197(5) 0.058(2) Uani 1 1 d . . . . .
H54 H 0.1558 1.2312 0.3054 0.069 Uiso 1 1 calc R . . . .
C55 C 0.0489(6) 1.1297(5) 0.3217(5) 0.056(2) Uani 1 1 d . . . . .
H55 H -0.0128 1.1592 0.3096 0.067 Uiso 1 1 calc R . . . .
C56 C 0.0361(5) 1.0448(4) 0.3408(4) 0.0403(14) Uani 1 1 d . . . . .
H56 H -0.0329 1.0154 0.3419 0.048 Uiso 1 1 calc R . . . .
C57 C 0.1290(5) 1.0044(4) 0.3584(3) 0.0316(12) Uani 1 1 d . . . . .
C58 C 0.1471(4) 0.9182(4) 0.3818(3) 0.0271(11) Uani 1 1 d . . . . .
B1 B 0.2021(5) 0.4739(4) 0.0523(3) 0.0283(12) Uani 1 1 d . . . . .
C4A C 0.0004(19) 0.4016(13) 0.2985(9) 0.060(5) Uani 0.5 1 d . . P B 1
H4AA H 0.0450 0.3517 0.3045 0.072 Uiso 0.5 1 calc R . P B 1
H4AB H -0.0484 0.3994 0.3294 0.072 Uiso 0.5 1 calc R . P B 1
C5A C -0.0664(19) 0.3806(16) 0.2247(11) 0.060(5) Uani 0.5 1 d . . P B 1
H5AA H -0.1156 0.4273 0.2199 0.072 Uiso 0.5 1 calc R . P B 1
H5AB H -0.1127 0.3182 0.2139 0.072 Uiso 0.5 1 calc R . P B 1
C4 C -0.0444(12) 0.4330(11) 0.2867(9) 0.038(3) Uani 0.5 1 d . . P B 2
H4A H -0.0742 0.4114 0.3230 0.045 Uiso 0.5 1 calc R . P B 2
H4B H -0.0939 0.4714 0.2633 0.045 Uiso 0.5 1 calc R . P B 2
C5 C -0.0351(14) 0.3461(11) 0.2299(10) 0.034(3) Uani 0.5 1 d . . P B 2
H5A H 0.0215 0.3124 0.2523 0.041 Uiso 0.5 1 calc R . P B 2
H5B H -0.1055 0.3021 0.2115 0.041 Uiso 0.5 1 calc R . P B 2
Cl0A Cl 0.2261(3) 0.7888(3) 0.6947(3) 0.0781(15) Uani 0.5 1 d . U P . .
Cl2S Cl 0.3254(5) 0.6470(4) 0.7474(4) 0.0965(18) Uani 0.5 1 d . U P . .
Cl3S Cl 0.4511(2) 0.7767(2) 0.70074(19) 0.0454(7) Uani 0.5 1 d . . P . .
C1S C 0.3129(12) 0.7161(8) 0.6872(7) 0.040(3) Uani 0.5 1 d . . P . .
H1S H 0.2872 0.6743 0.6382 0.048 Uiso 0.5 1 calc R . P . .
Cl1S Cl 0.6023(7) 0.9917(6) 0.1974(6) 0.077(3) Uani 0.25 1 d . U P . .
Cl10 Cl 0.4413(5) 0.8613(4) 0.2159(4) 0.0481(16) Uani 0.25 1 d . U P . .
Cl12 Cl 0.3788(6) 1.0254(4) 0.1780(5) 0.066(2) Uani 0.25 1 d . U P . .
C4S C 0.4804(15) 0.9757(13) 0.2184(10) 0.021(4) Uani 0.25 1 d . U P . .
H4S H 0.4988 1.0081 0.2699 0.025 Uiso 0.25 1 calc R . P . .
Cl4S Cl 0.3184(7) 0.6653(6) -0.0955(4) 0.0825(17) Uani 0.25 1 d D . P . .
Cl5S Cl 0.4802(7) 0.6457(6) 0.0284(5) 0.0825(17) Uani 0.25 1 d D . P . .
Cl6S Cl 0.3953(7) 0.8202(5) 0.0283(5) 0.0825(17) Uani 0.25 1 d D . P . .
C2S C 0.3633(8) 0.6960(6) -0.0011(5) 0.0825(17) Uani 0.25 1 d D . P . .
H2S H 0.3041 0.6716 0.0181 0.099 Uiso 0.25 1 calc R . P . .
Cl7S Cl 0.30358(18) 0.32596(14) 0.22375(11) 0.0618(5) Uani 1 1 d . . . . .
Cl8S Cl 0.1596(3) 0.16269(17) 0.12890(15) 0.0971(10) Uani 1 1 d . . . . .
Cl9S Cl 0.3703(3) 0.2243(2) 0.10699(14) 0.0922(9) Uani 1 1 d . . . . .
C3S C 0.2594(8) 0.2595(6) 0.1354(5) 0.068(2) Uani 1 1 d . . . . .
H3S H 0.2248 0.2997 0.1043 0.082 Uiso 1 1 calc R . . . .
Cl13 Cl 0.1612(18) 1.0110(10) -0.1691(6) 0.075(3) Uani 0.125 1 d D . P . .
Cl14 Cl 0.1043(17) 0.8636(9) -0.1097(7) 0.075(3) Uani 0.125 1 d D . P . .
Cl15 Cl 0.2532(17) 1.0275(9) -0.0195(6) 0.075(3) Uani 0.125 1 d D . P . .
C5S C 0.203(3) 0.9544(17) -0.1029(11) 0.075(3) Uani 0.125 1 d D . P . .
H5S H 0.2658 0.9254 -0.1129 0.090 Uiso 0.125 1 calc R . P . .


_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 2.128(4) . ?
Zr1 O4 2.082(4) . ?
Zr1 O6 2.093(4) . ?
Zr1 N7 2.256(5) . ?
Zr1 N9 2.267(4) . ?
Zr1 N11 2.250(4) . ?
Zr1 N13 2.265(4) . ?
Fe1 N1 1.917(5) . ?
Fe1 N2 1.924(5) . ?
Fe1 N3 1.889(5) . ?
Fe1 N4 1.933(5) . ?
Fe1 N5 1.917(5) . ?
Fe1 N6 1.917(5) . ?
O1 N1 1.382(5) . ?
O1 B1 1.509(7) . ?
O2 N2 1.356(5) . ?
O3 N3 1.389(6) . ?
O3 B1 1.503(7) . ?
O4 N4 1.357(6) . ?
O5 N5 1.378(6) . ?
O5 B1 1.492(7) . ?
O6 N6 1.357(6) . ?
N1 C1 1.298(7) . ?
N2 C2 1.317(7) . ?
N3 C7 1.310(7) . ?
N4 C8 1.313(7) . ?
N5 C13 1.305(7) . ?
N6 C14 1.309(7) . ?
N7 C27 1.375(7) . ?
N7 C34 1.376(7) . ?
N8 C27 1.329(7) . ?
N8 C58 1.315(7) . ?
N9 C51 1.370(7) . ?
N9 C58 1.371(7) . ?
N10 C50 1.329(7) . ?
N10 C51 1.335(7) . ?
N11 C43 1.385(7) . ?
N11 C50 1.377(7) . ?
N12 C42 1.322(7) . ?
N12 C43 1.322(7) . ?
N13 C35 1.369(7) . ?
N13 C42 1.377(7) . ?
N14 C34 1.332(7) . ?
N14 C35 1.331(7) . ?
C1 C2 1.443(7) . ?
C1 C6 1.491(8) . ?
C2 C3 1.481(8) . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4A 1.483(17) . ?
C3 C4 1.591(16) . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C5A 1.52(2) . ?
C6 C5 1.519(19) . ?
C7 C8 1.438(8) . ?
C7 C12 1.487(8) . ?
C8 C9 1.484(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.534(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.534(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.447(8) . ?
C13 C18 1.492(7) . ?
C14 C15 1.497(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.529(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.484(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.539(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.399(7) . ?
C19 C24 1.401(8) . ?
C19 B1 1.578(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(8) . ?
C22 C23 1.399(8) . ?
C22 C25 1.472(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.398(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.321(9) . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C27 C28 1.456(8) . ?
C28 C29 1.382(8) . ?
C28 C33 1.409(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 C34 1.452(8) . ?
C35 C36 1.463(7) . ?
C36 C37 1.393(8) . ?
C36 C41 1.396(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(8) . ?
C41 C42 1.460(7) . ?
C43 C44 1.451(8) . ?
C44 C45 1.382(8) . ?
C44 C49 1.403(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.386(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(8) . ?
C49 C50 1.459(8) . ?
C51 C52 1.451(7) . ?
C52 C53 1.385(8) . ?
C52 C57 1.401(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(8) . ?
C57 C58 1.461(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.46(3) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.57(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
Cl0A C1S 1.650(13) . ?
Cl2S C1S 1.712(13) . ?
Cl3S C1S 1.826(14) . ?
C1S H1S 1.0000 . ?
Cl1S C4S 1.73(2) . ?
Cl10 C4S 1.693(19) . ?
Cl12 C4S 1.68(2) . ?
C4S H4S 1.0000 . ?
Cl4S C2S 1.773(5) . ?
Cl5S C2S 1.772(5) . ?
Cl6S C2S 1.775(5) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.757(9) . ?
Cl8S C3S 1.768(10) . ?
Cl9S C3S 1.760(10) . ?
C3S H3S 1.0000 . ?
Cl13 C5S 1.706(19) . ?
Cl14 C5S 1.70(2) . ?
Cl15 C5S 1.717(19) . ?
C5S H5S 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 81.11(15) . . ?
O2 Zr1 N9 145.53(15) . . ?
O2 Zr1 N11 138.93(16) . . ?
O2 Zr1 N13 76.64(15) . . ?
O4 Zr1 O2 82.51(15) . . ?
O4 Zr1 O6 84.74(15) . . ?
O4 Zr1 N7 163.59(16) . . ?
O4 Zr1 N9 118.90(16) . . ?
O4 Zr1 N11 74.17(16) . . ?
O4 Zr1 N13 101.18(16) . . ?
O6 Zr1 O2 82.72(14) . . ?
O6 Zr1 N7 92.12(15) . . ?
O6 Zr1 N9 73.59(15) . . ?
O6 Zr1 N11 126.95(16) . . ?
O6 Zr1 N13 157.49(16) . . ?
N7 Zr1 N9 75.24(16) . . ?
N7 Zr1 N13 76.04(16) . . ?
N11 Zr1 N7 119.75(17) . . ?
N11 Zr1 N9 75.35(16) . . ?
N11 Zr1 N13 75.40(16) . . ?
N13 Zr1 N9 120.18(16) . . ?
N1 Fe1 N2 78.98(18) . . ?
N1 Fe1 N4 155.47(19) . . ?
N1 Fe1 N5 84.60(19) . . ?
N1 Fe1 N6 110.96(19) . . ?
N2 Fe1 N4 89.00(19) . . ?
N3 Fe1 N1 86.66(19) . . ?
N3 Fe1 N2 113.91(19) . . ?
N3 Fe1 N4 78.7(2) . . ?
N3 Fe1 N5 86.7(2) . . ?
N3 Fe1 N6 155.4(2) . . ?
N5 Fe1 N2 152.54(19) . . ?
N5 Fe1 N4 113.8(2) . . ?
N6 Fe1 N2 87.04(19) . . ?
N6 Fe1 N4 89.43(19) . . ?
N6 Fe1 N5 78.43(19) . . ?
N1 O1 B1 111.5(4) . . ?
N2 O2 Zr1 123.5(3) . . ?
N3 O3 B1 111.5(4) . . ?
N4 O4 Zr1 125.5(3) . . ?
N5 O5 B1 112.4(4) . . ?
N6 O6 Zr1 125.2(3) . . ?
O1 N1 Fe1 124.0(3) . . ?
C1 N1 Fe1 118.5(4) . . ?
C1 N1 O1 117.0(4) . . ?
O2 N2 Fe1 126.0(3) . . ?
C2 N2 Fe1 116.6(3) . . ?
C2 N2 O2 116.2(4) . . ?
O3 N3 Fe1 123.7(3) . . ?
C7 N3 Fe1 119.7(4) . . ?
C7 N3 O3 115.5(5) . . ?
O4 N4 Fe1 126.5(3) . . ?
C8 N4 Fe1 117.2(4) . . ?
C8 N4 O4 115.7(5) . . ?
O5 N5 Fe1 123.0(3) . . ?
C13 N5 Fe1 118.8(4) . . ?
C13 N5 O5 116.3(4) . . ?
O6 N6 Fe1 126.5(3) . . ?
C14 N6 Fe1 118.5(4) . . ?
C14 N6 O6 114.5(4) . . ?
C27 N7 Zr1 122.6(3) . . ?
C27 N7 C34 107.9(4) . . ?
C34 N7 Zr1 125.4(4) . . ?
C58 N8 C27 122.7(5) . . ?
C51 N9 Zr1 123.0(4) . . ?
C51 N9 C58 108.2(4) . . ?
C58 N9 Zr1 122.1(3) . . ?
C50 N10 C51 122.3(5) . . ?
C43 N11 Zr1 122.2(3) . . ?
C50 N11 Zr1 123.2(3) . . ?
C50 N11 C43 107.0(4) . . ?
C43 N12 C42 122.5(5) . . ?
C35 N13 Zr1 125.2(3) . . ?
C35 N13 C42 107.9(4) . . ?
C42 N13 Zr1 123.2(4) . . ?
C35 N14 C34 122.8(5) . . ?
N1 C1 C2 112.0(5) . . ?
N1 C1 C6 125.4(5) . . ?
C2 C1 C6 122.6(5) . . ?
N2 C2 C1 112.6(5) . . ?
N2 C2 C3 124.8(5) . . ?
C1 C2 C3 122.6(5) . . ?
C2 C3 H3BC 109.6 . . ?
C2 C3 H3BD 109.6 . . ?
C2 C3 H3AA 109.4 . . ?
C2 C3 H3AB 109.4 . . ?
C2 C3 C4A 111.0(8) . . ?
C2 C3 C4 110.3(7) . . ?
H3BC C3 H3BD 108.1 . . ?
H3AA C3 H3AB 108.0 . . ?
C4A C3 H3AA 109.4 . . ?
C4A C3 H3AB 109.4 . . ?
C4 C3 H3BC 109.6 . . ?
C4 C3 H3BD 109.6 . . ?
C1 C6 H6BC 109.0 . . ?
C1 C6 H6BD 109.0 . . ?
C1 C6 H6AA 109.9 . . ?
C1 C6 H6AB 109.9 . . ?
C1 C6 C5A 108.8(9) . . ?
C1 C6 C5 112.8(8) . . ?
H6BC C6 H6BD 107.8 . . ?
H6AA C6 H6AB 108.3 . . ?
C5A C6 H6AA 109.9 . . ?
C5A C6 H6AB 109.9 . . ?
C5 C6 H6BC 109.0 . . ?
C5 C6 H6BD 109.0 . . ?
N3 C7 C8 111.3(5) . . ?
N3 C7 C12 125.2(5) . . ?
C8 C7 C12 123.4(5) . . ?
N4 C8 C7 112.6(5) . . ?
N4 C8 C9 124.7(5) . . ?
C7 C8 C9 122.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.7(5) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.5(5) . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.4(5) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C7 C12 C11 110.4(5) . . ?
C7 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N5 C13 C14 111.7(5) . . ?
N5 C13 C18 125.8(5) . . ?
C14 C13 C18 122.3(5) . . ?
N6 C14 C13 111.9(5) . . ?
N6 C14 C15 125.4(5) . . ?
C13 C14 C15 122.7(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(5) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 C15 112.8(6) . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C16 C17 C18 112.8(6) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C13 C18 C17 110.0(5) . . ?
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 C24 116.8(5) . . ?
C20 C19 B1 121.2(5) . . ?
C24 C19 B1 122.0(5) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.8(5) . . ?
C21 C22 C25 119.5(5) . . ?
C23 C22 C25 122.7(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.1(5) . . ?
C23 C24 H24 119.0 . . ?
C22 C25 H25 117.0 . . ?
C26 C25 C22 126.1(6) . . ?
C26 C25 H25 117.0 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
N7 C27 C28 109.5(4) . . ?
N8 C27 N7 127.5(5) . . ?
N8 C27 C28 122.7(5) . . ?
C29 C28 C27 132.6(5) . . ?
C29 C28 C33 121.0(5) . . ?
C33 C28 C27 106.3(5) . . ?
C28 C29 H29 120.9 . . ?
C28 C29 C30 118.2(5) . . ?
C30 C29 H29 120.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(6) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 117.5(5) . . ?
C33 C32 H32 121.2 . . ?
C28 C33 C34 106.2(5) . . ?
C32 C33 C28 121.2(5) . . ?
C32 C33 C34 132.6(5) . . ?
N7 C34 C33 109.9(4) . . ?
N14 C34 N7 128.2(5) . . ?
N14 C34 C33 122.0(5) . . ?
N13 C35 C36 109.9(5) . . ?
N14 C35 N13 127.7(5) . . ?
N14 C35 C36 122.3(5) . . ?
C37 C36 C35 132.4(6) . . ?
C37 C36 C41 121.6(5) . . ?
C41 C36 C35 106.0(5) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 C36 117.0(6) . . ?
C38 C37 H37 121.5 . . ?
C37 C38 H38 119.3 . . ?
C37 C38 C39 121.5(6) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.5(6) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117.1(6) . . ?
C41 C40 H40 121.4 . . ?
C36 C41 C42 106.8(5) . . ?
C40 C41 C36 121.4(5) . . ?
C40 C41 C42 131.8(6) . . ?
N12 C42 N13 128.1(5) . . ?
N12 C42 C41 122.5(5) . . ?
N13 C42 C41 109.3(5) . . ?
N11 C43 C44 109.9(5) . . ?
N12 C43 N11 127.6(5) . . ?
N12 C43 C44 122.5(5) . . ?
C45 C44 C43 131.5(6) . . ?
C45 C44 C49 121.6(6) . . ?
C49 C44 C43 106.8(5) . . ?
C44 C45 H45 121.5 . . ?
C44 C45 C46 117.1(6) . . ?
C46 C45 H45 121.5 . . ?
C45 C46 H46 119.3 . . ?
C45 C46 C47 121.5(6) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.9(6) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 121.1 . . ?
C49 C48 C47 117.9(6) . . ?
C49 C48 H48 121.1 . . ?
C44 C49 C50 105.9(5) . . ?
C48 C49 C44 121.0(6) . . ?
C48 C49 C50 133.2(6) . . ?
N10 C50 N11 127.5(5) . . ?
N10 C50 C49 122.1(5) . . ?
N11 C50 C49 110.4(5) . . ?
N9 C51 C52 109.8(5) . . ?
N10 C51 N9 128.1(5) . . ?
N10 C51 C52 122.1(5) . . ?
C53 C52 C51 132.2(6) . . ?
C53 C52 C57 121.4(5) . . ?
C57 C52 C51 106.3(5) . . ?
C52 C53 H53 121.2 . . ?
C52 C53 C54 117.5(6) . . ?
C54 C53 H53 121.2 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.8(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 C54 122.0(6) . . ?
C56 C55 H55 119.0 . . ?
C55 C56 H56 121.5 . . ?
C55 C56 C57 116.9(6) . . ?
C57 C56 H56 121.5 . . ?
C52 C57 C58 106.3(5) . . ?
C56 C57 C52 121.4(5) . . ?
C56 C57 C58 132.3(6) . . ?
N8 C58 N9 128.0(5) . . ?
N8 C58 C57 122.6(5) . . ?
N9 C58 C57 109.3(5) . . ?
O1 B1 C19 110.6(5) . . ?
O3 B1 O1 108.5(4) . . ?
O3 B1 C19 108.3(5) . . ?
O5 B1 O1 109.4(4) . . ?
O5 B1 O3 111.4(4) . . ?
O5 B1 C19 108.6(4) . . ?
C3 C4A H4AA 108.5 . . ?
C3 C4A H4AB 108.5 . . ?
H4AA C4A H4AB 107.5 . . ?
C5A C4A C3 115.0(15) . . ?
C5A C4A H4AA 108.5 . . ?
C5A C4A H4AB 108.5 . . ?
C6 C5A H5AA 108.3 . . ?
C6 C5A H5AB 108.3 . . ?
C4A C5A C6 116.0(17) . . ?
C4A C5A H5AA 108.3 . . ?
C4A C5A H5AB 108.3 . . ?
H5AA C5A H5AB 107.4 . . ?
C3 C4 H4A 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C5 C4 C3 108.1(11) . . ?
C5 C4 H4A 110.1 . . ?
C5 C4 H4B 110.1 . . ?
C6 C5 C4 109.1(11) . . ?
C6 C5 H5A 109.9 . . ?
C6 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
Cl0A C1S Cl2S 113.6(7) . . ?
Cl0A C1S Cl3S 112.8(7) . . ?
Cl0A C1S H1S 108.4 . . ?
Cl2S C1S Cl3S 105.2(8) . . ?
Cl2S C1S H1S 108.4 . . ?
Cl3S C1S H1S 108.4 . . ?
Cl1S C4S H4S 104.5 . . ?
Cl10 C4S Cl1S 110.4(11) . . ?
Cl10 C4S H4S 104.5 . . ?
Cl12 C4S Cl1S 118.0(12) . . ?
Cl12 C4S Cl10 113.4(11) . . ?
Cl12 C4S H4S 104.5 . . ?
Cl4S C2S Cl6S 108.9(4) . . ?
Cl4S C2S H2S 109.5 . . ?
Cl5S C2S Cl4S 109.2(4) . . ?
Cl5S C2S Cl6S 110.2(4) . . ?
Cl5S C2S H2S 109.5 . . ?
Cl6S C2S H2S 109.5 . . ?
Cl7S C3S Cl8S 108.9(5) . . ?
Cl7S C3S Cl9S 110.7(5) . . ?
Cl7S C3S H3S 108.3 . . ?
Cl8S C3S H3S 108.3 . . ?
Cl9S C3S Cl8S 112.1(5) . . ?
Cl9S C3S H3S 108.3 . . ?
Cl13 C5S Cl15 114.1(15) . . ?
Cl13 C5S H5S 105.9 . . ?
Cl14 C5S Cl13 109.8(15) . . ?
Cl14 C5S Cl15 114.4(16) . . ?
Cl14 C5S H5S 105.9 . . ?
Cl15 C5S H5S 105.9 . . ?

_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_sd206_chcl3
_database_code_depnum_ccdc_archive 'CCDC 2011642'
loop_
_audit_author_name
_audit_author_address
'Anna Vologzhanina'
;INEOS RAS
Russia
;
_audit_update_record             
;
2020-06-23 deposited with the CCDC.	2022-03-09 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         'C52 H41 B Fe N14 O6 Zr, 1.5(C H Cl3)'
_chemical_formula_sum            'C54.50 H43.50 B Cl6 Fe N14 O6 Zr'
_chemical_formula_weight         1361.11
_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                   13.061(3)
_cell_length_b                   13.926(3)
_cell_length_c                   17.455(4)
_cell_angle_alpha                73.63(3)
_cell_angle_beta                 87.99(3)
_cell_angle_gamma                76.02(3)
_cell_volume                     2953.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    695
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      3.89
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SCALA
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1379
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64452
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        28.782
_diffrn_reflns_theta_max         30.735
_diffrn_reflns_theta_min         3.240
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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                11881
_reflns_number_total             12733
_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         3.736
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0224(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         12733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0802
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+21.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1771
_refine_ls_wR_factor_ref         0.1785
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl7S(0.5) Cl8S(0.5) Cl9S(0.5) C3S(0.5) H3S(0.5)
3.a Ternary CH refined with riding coordinates:
 C1S(H1S), C3S(H3S)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24),
 C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40),
  C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50)
3.c X=CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C)
;
_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 0.08596(3) 0.50815(3) 0.18111(2) 0.02540(14) Uani 1 1 d . . . . .
Fe1 Fe 0.30500(5) 0.40501(5) 0.34213(3) 0.02483(17) Uani 1 1 d . . . . .
O1 O 0.4016(3) 0.4204(3) 0.48380(18) 0.0303(7) Uani 1 1 d . . . . .
O2 O 0.0779(3) 0.4679(3) 0.30686(18) 0.0310(7) Uani 1 1 d . . . . .
O3 O 0.5254(3) 0.3574(3) 0.39047(18) 0.0289(7) Uani 1 1 d . . . . .
O4 O 0.2087(3) 0.5722(3) 0.20094(18) 0.0271(7) Uani 1 1 d . . . . .
O5 O 0.4218(3) 0.2435(3) 0.47323(18) 0.0312(7) Uani 1 1 d . . . . .
O6 O 0.2076(3) 0.3704(3) 0.20690(18) 0.0288(7) Uani 1 1 d . . . . .
N1 N 0.3124(3) 0.4509(3) 0.4346(2) 0.0289(8) Uani 1 1 d . . . . .
N2 N 0.1593(3) 0.4631(3) 0.3555(2) 0.0289(9) Uani 1 1 d . . . . .
N3 N 0.4486(3) 0.4105(3) 0.3308(2) 0.0270(8) Uani 1 1 d . . . . .
N4 N 0.2968(3) 0.5195(3) 0.2483(2) 0.0269(8) Uani 1 1 d . . . . .
N5 N 0.3540(3) 0.2685(3) 0.4077(2) 0.0300(9) Uani 1 1 d . . . . .
N6 N 0.2642(3) 0.3276(3) 0.2781(2) 0.0281(8) Uani 1 1 d . . . . .
N7 N -0.0621(3) 0.6203(3) 0.2003(2) 0.0271(8) Uani 1 1 d . . . . .
N8 N -0.0133(3) 0.7821(3) 0.1406(2) 0.0316(9) Uani 1 1 d . . . . .
N9 N 0.0760(3) 0.6509(3) 0.0782(2) 0.0258(8) Uani 1 1 d . . . . .
N10 N 0.1851(3) 0.5748(3) -0.0156(2) 0.0292(8) Uani 1 1 d . . . . .
N11 N 0.0979(3) 0.4510(3) 0.0722(2) 0.0266(8) Uani 1 1 d . . . . .
N12 N 0.0424(3) 0.2913(3) 0.1266(2) 0.0280(8) Uani 1 1 d . . . . .
N13 N -0.0391(3) 0.4183(3) 0.1955(2) 0.0272(8) Uani 1 1 d . . . . .
N14 N -0.1623(3) 0.5012(3) 0.2779(2) 0.0282(8) Uani 1 1 d . . . . .
C1 C 0.2251(4) 0.5564(4) 0.5225(3) 0.0355(11) Uani 1 1 d . . . . .
H1A H 0.1841 0.5243 0.5661 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.1921 0.6303 0.5027 0.053 Uiso 1 1 calc GR . . . .
H1C H 0.2973 0.5466 0.5422 0.053 Uiso 1 1 calc GR . . . .
C2 C 0.2278(4) 0.5076(4) 0.4562(3) 0.0304(10) Uani 1 1 d . . . . .
C3 C 0.1372(4) 0.5197(4) 0.4059(3) 0.0304(10) Uani 1 1 d . . . . .
C4 C 0.0309(4) 0.5866(5) 0.4098(3) 0.0387(12) Uani 1 1 d . . . . .
H4A H 0.0213 0.6510 0.3665 0.058 Uiso 1 1 calc GR . . . .
H4B H 0.0245 0.6022 0.4613 0.058 Uiso 1 1 calc GR . . . .
H4C H -0.0232 0.5509 0.4041 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.5799(4) 0.5079(5) 0.2670(3) 0.0379(12) Uani 1 1 d . . . . .
H5A H 0.6068 0.5013 0.3204 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.5736 0.5786 0.2333 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.6288 0.4597 0.2433 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.4752(4) 0.4841(4) 0.2731(3) 0.0288(10) Uani 1 1 d . . . . .
C7 C 0.3849(4) 0.5437(4) 0.2198(3) 0.0289(10) Uani 1 1 d . . . . .
C8 C 0.3873(4) 0.6256(5) 0.1432(3) 0.0380(12) Uani 1 1 d . . . . .
H8A H 0.3499 0.6129 0.1007 0.057 Uiso 1 1 calc GR . . . .
H8B H 0.4607 0.6242 0.1288 0.057 Uiso 1 1 calc GR . . . .
H8C H 0.3528 0.6933 0.1500 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.3955(6) 0.0817(5) 0.4229(4) 0.0526(17) Uani 1 1 d . . . . .
H9A H 0.4721 0.0707 0.4170 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.3691 0.0371 0.3980 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.3799 0.0650 0.4798 0.079 Uiso 1 1 calc GR . . . .
C10 C 0.3437(5) 0.1908(4) 0.3835(3) 0.0359(11) Uani 1 1 d . . . . .
C11 C 0.2818(4) 0.2278(4) 0.3081(3) 0.0338(11) Uani 1 1 d . . . . .
C12 C 0.2437(6) 0.1594(5) 0.2696(4) 0.0479(15) Uani 1 1 d . . . . .
H12A H 0.1704 0.1593 0.2836 0.072 Uiso 1 1 calc GR . . . .
H12B H 0.2880 0.0891 0.2884 0.072 Uiso 1 1 calc GR . . . .
H12C H 0.2475 0.1849 0.2114 0.072 Uiso 1 1 calc GR . . . .
C13 C 0.5684(4) 0.2850(4) 0.5381(3) 0.0292(10) Uani 1 1 d . . . . .
C14 C 0.6416(5) 0.1916(5) 0.5465(4) 0.0451(14) Uani 1 1 d . . . . .
H14 H 0.6345 0.1507 0.5126 0.054 Uiso 1 1 calc R . . . .
C15 C 0.7250(5) 0.1557(5) 0.6027(4) 0.0533(17) Uani 1 1 d . . . . .
H15 H 0.7742 0.0919 0.6060 0.064 Uiso 1 1 calc R . . . .
C16 C 0.7366(5) 0.2134(4) 0.6543(3) 0.0393(12) Uani 1 1 d . . . . .
C17 C 0.6626(5) 0.3037(4) 0.6481(3) 0.0385(12) Uani 1 1 d . . . . .
H17 H 0.6683 0.3432 0.6835 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5793(4) 0.3396(4) 0.5919(3) 0.0367(12) Uani 1 1 d . . . . .
H18 H 0.5290 0.4023 0.5901 0.044 Uiso 1 1 calc R . . . .
C19 C 0.8236(5) 0.1816(5) 0.7157(4) 0.0526(16) Uani 1 1 d . . . . .
H19 H 0.8288 0.2317 0.7418 0.063 Uiso 1 1 calc R . . . .
C20 C 0.8946(7) 0.0926(7) 0.7386(6) 0.090(3) Uani 1 1 d . . . . .
H20A H 0.8937 0.0393 0.7148 0.108 Uiso 1 1 calc R . . . .
H20B H 0.9465 0.0820 0.7789 0.108 Uiso 1 1 calc R . . . .
C21 C -0.1389(4) 0.5931(4) 0.2525(3) 0.0277(9) Uani 1 1 d . . . . .
C22 C -0.1968(4) 0.6819(4) 0.2775(3) 0.0307(10) Uani 1 1 d . . . . .
C23 C -0.2796(4) 0.6965(4) 0.3287(3) 0.0351(11) Uani 1 1 d . . . . .
H23 H -0.3106 0.6414 0.3552 0.042 Uiso 1 1 calc R . . . .
C24 C -0.3150(5) 0.7925(5) 0.3399(4) 0.0479(15) Uani 1 1 d . . . . .
H24 H -0.3707 0.8036 0.3753 0.058 Uiso 1 1 calc R . . . .
C25 C -0.2705(6) 0.8750(5) 0.2998(4) 0.0562(18) Uani 1 1 d . . . . .
H25 H -0.2975 0.9410 0.3080 0.067 Uiso 1 1 calc R . . . .
C26 C -0.1880(5) 0.8614(5) 0.2486(3) 0.0445(13) Uani 1 1 d . . . . .
H26 H -0.1573 0.9166 0.2219 0.053 Uiso 1 1 calc R . . . .
C27 C -0.1522(4) 0.7645(4) 0.2380(3) 0.0323(10) Uani 1 1 d . . . . .
C28 C -0.0691(4) 0.7230(4) 0.1888(3) 0.0298(10) Uani 1 1 d . . . . .
C29 C 0.0527(4) 0.7477(4) 0.0888(3) 0.0294(10) Uani 1 1 d . . . . .
C30 C 0.1092(4) 0.8139(4) 0.0318(3) 0.0297(10) Uani 1 1 d . . . . .
C31 C 0.1163(5) 0.9147(5) 0.0202(3) 0.0401(12) Uani 1 1 d . . . . .
H31 H 0.0801 0.9552 0.0529 0.048 Uiso 1 1 calc R . . . .
C32 C 0.1781(5) 0.9538(5) -0.0407(4) 0.0464(14) Uani 1 1 d . . . . .
H32 H 0.1824 1.0234 -0.0515 0.056 Uiso 1 1 calc R . . . .
C33 C 0.2344(5) 0.8930(5) -0.0869(3) 0.0419(13) Uani 1 1 d . . . . .
H33 H 0.2776 0.9220 -0.1274 0.050 Uiso 1 1 calc R . . . .
C34 C 0.2293(4) 0.7918(4) -0.0755(3) 0.0347(11) Uani 1 1 d . . . . .
H34 H 0.2671 0.7510 -0.1075 0.042 Uiso 1 1 calc R . . . .
C35 C 0.1656(4) 0.7526(4) -0.0143(3) 0.0302(10) Uani 1 1 d . . . . .
C36 C 0.1430(4) 0.6521(4) 0.0153(3) 0.0281(10) Uani 1 1 d . . . . .
C37 C 0.1620(4) 0.4832(4) 0.0104(2) 0.0281(10) Uani 1 1 d . . . . .
C38 C 0.2048(4) 0.3995(4) -0.0245(3) 0.0295(10) Uani 1 1 d . . . . .
C39 C 0.2770(4) 0.3910(4) -0.0844(3) 0.0338(11) Uani 1 1 d . . . . .
H39 H 0.3042 0.4478 -0.1131 0.041 Uiso 1 1 calc R . . . .
C40 C 0.3075(4) 0.2963(4) -0.1002(3) 0.0343(11) Uani 1 1 d . . . . .
H40 H 0.3578 0.2875 -0.1398 0.041 Uiso 1 1 calc R . . . .
C41 C 0.2655(4) 0.2128(4) -0.0589(3) 0.0354(11) Uani 1 1 d . . . . .
H41 H 0.2879 0.1490 -0.0714 0.043 Uiso 1 1 calc R . . . .
C42 C 0.1921(4) 0.2218(4) -0.0003(3) 0.0317(10) Uani 1 1 d . . . . .
H42 H 0.1628 0.1658 0.0271 0.038 Uiso 1 1 calc R . . . .
C43 C 0.1632(4) 0.3162(4) 0.0165(3) 0.0297(10) Uani 1 1 d . . . . .
C44 C 0.0954(4) 0.3516(4) 0.0760(3) 0.0275(9) Uani 1 1 d . . . . .
C45 C -0.0218(4) 0.3248(4) 0.1792(3) 0.0283(10) Uani 1 1 d . . . . .
C46 C -0.0844(4) 0.2611(4) 0.2314(3) 0.0301(10) Uani 1 1 d . . . . .
C47 C -0.0886(4) 0.1592(4) 0.2424(3) 0.0364(11) Uani 1 1 d . . . . .
H47 H -0.0481 0.1186 0.2114 0.044 Uiso 1 1 calc R . . . .
C48 C -0.1543(5) 0.1191(4) 0.3007(3) 0.0399(12) Uani 1 1 d . . . . .
H48 H -0.1579 0.0494 0.3104 0.048 Uiso 1 1 calc R . . . .
C49 C -0.2159(4) 0.1804(4) 0.3458(3) 0.0382(12) Uani 1 1 d . . . . .
H49 H -0.2607 0.1514 0.3849 0.046 Uiso 1 1 calc R . . . .
C50 C -0.2121(4) 0.2826(4) 0.3339(3) 0.0330(10) Uani 1 1 d . . . . .
H50 H -0.2540 0.3240 0.3639 0.040 Uiso 1 1 calc R . . . .
C51 C -0.1452(4) 0.3219(4) 0.2767(3) 0.0297(10) Uani 1 1 d . . . . .
C52 C -0.1165(4) 0.4217(4) 0.2515(3) 0.0283(10) Uani 1 1 d . . . . .
B1 B 0.4766(4) 0.3276(5) 0.4700(3) 0.0281(11) Uani 1 1 d . . . . .
Cl1S Cl 0.43189(19) 0.23080(18) 0.09896(13) 0.0798(6) Uani 1 1 d . . . . .
Cl2S Cl 0.52006(19) 0.40397(16) 0.08745(12) 0.0746(6) Uani 1 1 d . . . . .
Cl3S Cl 0.55615(14) 0.23360(16) 0.23069(9) 0.0579(4) Uani 1 1 d . . . . .
C1S C 0.4668(5) 0.3073(5) 0.1522(4) 0.0481(14) Uani 1 1 d . . . . .
H1S H 0.4015 0.3415 0.1750 0.058 Uiso 1 1 calc R . . . .
Cl7S Cl 0.4382(3) 0.8928(3) 0.03937(19) 0.0563(8) Uani 0.5 1 d . . P . .
Cl8S Cl 0.5241(3) 0.9294(3) 0.1761(2) 0.0694(11) Uani 0.5 1 d . . P . .
Cl9S Cl 0.3004(3) 0.9533(3) 0.15775(19) 0.0593(9) Uani 0.5 1 d . . P . .
C3S C 0.4160(11) 0.9624(12) 0.1062(8) 0.059(4) Uani 0.5 1 d . . P . .
H3S H 0.4076 1.0364 0.0754 0.071 Uiso 0.5 1 calc R . P . .


_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 2.112(3) . ?
Zr1 O4 2.095(3) . ?
Zr1 O6 2.121(4) . ?
Zr1 N7 2.254(4) . ?
Zr1 N9 2.253(4) . ?
Zr1 N11 2.247(4) . ?
Zr1 N13 2.254(4) . ?
Fe1 N1 1.909(4) . ?
Fe1 N2 1.914(4) . ?
Fe1 N3 1.897(4) . ?
Fe1 N4 1.921(4) . ?
Fe1 N5 1.890(4) . ?
Fe1 N6 1.922(4) . ?
O1 N1 1.378(5) . ?
O1 B1 1.495(7) . ?
O2 N2 1.361(5) . ?
O3 N3 1.385(5) . ?
O3 B1 1.498(6) . ?
O4 N4 1.366(5) . ?
O5 N5 1.382(5) . ?
O5 B1 1.501(7) . ?
O6 N6 1.371(4) . ?
N1 C2 1.305(6) . ?
N2 C3 1.318(6) . ?
N3 C6 1.324(6) . ?
N4 C7 1.319(6) . ?
N5 C10 1.304(7) . ?
N6 C11 1.305(7) . ?
N7 C21 1.380(6) . ?
N7 C28 1.367(6) . ?
N8 C28 1.332(6) . ?
N8 C29 1.333(6) . ?
N9 C29 1.372(6) . ?
N9 C36 1.377(6) . ?
N10 C36 1.332(6) . ?
N10 C37 1.332(6) . ?
N11 C37 1.382(6) . ?
N11 C44 1.374(6) . ?
N12 C44 1.337(6) . ?
N12 C45 1.327(6) . ?
N13 C45 1.374(6) . ?
N13 C52 1.383(6) . ?
N14 C21 1.337(6) . ?
N14 C52 1.321(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.494(6) . ?
C2 C3 1.448(6) . ?
C3 C4 1.485(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.476(7) . ?
C6 C7 1.454(6) . ?
C7 C8 1.497(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C10 1.478(8) . ?
C10 C11 1.464(6) . ?
C11 C12 1.490(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(8) . ?
C13 C18 1.395(7) . ?
C13 B1 1.600(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(8) . ?
C16 C17 1.368(8) . ?
C16 C19 1.486(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.322(10) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C21 C22 1.456(7) . ?
C22 C23 1.392(7) . ?
C22 C27 1.409(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.411(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(8) . ?
C27 C28 1.469(7) . ?
C29 C30 1.464(7) . ?
C30 C31 1.387(7) . ?
C30 C35 1.400(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(7) . ?
C35 C36 1.448(7) . ?
C37 C38 1.451(7) . ?
C38 C39 1.393(7) . ?
C38 C43 1.400(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.407(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(7) . ?
C43 C44 1.456(6) . ?
C45 C46 1.460(7) . ?
C46 C47 1.391(7) . ?
C46 C51 1.409(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.413(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(7) . ?
C51 C52 1.470(7) . ?
Cl1S C1S 1.740(7) . ?
Cl2S C1S 1.765(7) . ?
Cl3S C1S 1.742(7) . ?
C1S H1S 1.0000 . ?
Cl7S C3S 1.691(15) . ?
Cl8S C3S 1.785(13) . ?
Cl9S C3S 1.744(16) . ?
C3S H3S 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O6 82.42(13) . . ?
O2 Zr1 N7 77.26(14) . . ?
O2 Zr1 N9 138.54(14) . . ?
O2 Zr1 N11 145.67(15) . . ?
O2 Zr1 N13 81.11(13) . . ?
O4 Zr1 O2 83.89(13) . . ?
O4 Zr1 O6 82.75(13) . . ?
O4 Zr1 N7 104.34(14) . . ?
O4 Zr1 N9 73.68(13) . . ?
O4 Zr1 N11 115.86(14) . . ?
O4 Zr1 N13 164.49(13) . . ?
O6 Zr1 N7 157.51(13) . . ?
O6 Zr1 N9 127.11(14) . . ?
O6 Zr1 N11 73.33(13) . . ?
O6 Zr1 N13 91.33(14) . . ?
N9 Zr1 N7 75.26(14) . . ?
N11 Zr1 N7 120.03(14) . . ?
N11 Zr1 N9 75.70(14) . . ?
N11 Zr1 N13 75.64(14) . . ?
N13 Zr1 N7 76.20(15) . . ?
N13 Zr1 N9 120.76(14) . . ?
N1 Fe1 N2 78.33(17) . . ?
N1 Fe1 N4 108.99(17) . . ?
N1 Fe1 N6 157.00(18) . . ?
N2 Fe1 N4 86.95(17) . . ?
N2 Fe1 N6 89.75(17) . . ?
N3 Fe1 N1 85.11(17) . . ?
N3 Fe1 N2 152.97(18) . . ?
N3 Fe1 N4 78.37(17) . . ?
N3 Fe1 N6 112.49(17) . . ?
N4 Fe1 N6 89.68(16) . . ?
N5 Fe1 N1 87.93(17) . . ?
N5 Fe1 N2 113.20(18) . . ?
N5 Fe1 N3 87.11(18) . . ?
N5 Fe1 N4 156.39(17) . . ?
N5 Fe1 N6 78.70(17) . . ?
N1 O1 B1 111.5(3) . . ?
N2 O2 Zr1 122.7(3) . . ?
N3 O3 B1 110.9(3) . . ?
N4 O4 Zr1 124.9(3) . . ?
N5 O5 B1 111.5(3) . . ?
N6 O6 Zr1 124.3(3) . . ?
O1 N1 Fe1 122.9(3) . . ?
C2 N1 Fe1 119.4(3) . . ?
C2 N1 O1 117.6(4) . . ?
O2 N2 Fe1 125.1(3) . . ?
C3 N2 Fe1 117.5(3) . . ?
C3 N2 O2 116.1(4) . . ?
O3 N3 Fe1 122.9(3) . . ?
C6 N3 Fe1 119.9(3) . . ?
C6 N3 O3 115.3(4) . . ?
O4 N4 Fe1 126.1(3) . . ?
C7 N4 Fe1 118.8(3) . . ?
C7 N4 O4 114.6(4) . . ?
O5 N5 Fe1 122.8(3) . . ?
C10 N5 Fe1 120.3(3) . . ?
C10 N5 O5 115.3(4) . . ?
O6 N6 Fe1 124.6(3) . . ?
C11 N6 Fe1 117.8(3) . . ?
C11 N6 O6 117.1(4) . . ?
C21 N7 Zr1 124.1(3) . . ?
C28 N7 Zr1 123.5(3) . . ?
C28 N7 C21 107.8(4) . . ?
C28 N8 C29 121.9(5) . . ?
C29 N9 Zr1 121.9(3) . . ?
C29 N9 C36 107.4(4) . . ?
C36 N9 Zr1 121.8(3) . . ?
C37 N10 C36 122.1(4) . . ?
C37 N11 Zr1 121.5(3) . . ?
C44 N11 Zr1 122.3(3) . . ?
C44 N11 C37 107.5(4) . . ?
C45 N12 C44 122.0(4) . . ?
C45 N13 Zr1 122.4(3) . . ?
C45 N13 C52 108.2(4) . . ?
C52 N13 Zr1 123.4(3) . . ?
C52 N14 C21 123.3(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 124.7(4) . . ?
N1 C2 C3 111.0(4) . . ?
C3 C2 C1 124.2(4) . . ?
N2 C3 C2 112.0(4) . . ?
N2 C3 C4 123.1(4) . . ?
C2 C3 C4 124.9(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N3 C6 C5 124.7(4) . . ?
N3 C6 C7 110.7(4) . . ?
C7 C6 C5 124.4(4) . . ?
N4 C7 C6 111.4(4) . . ?
N4 C7 C8 122.6(4) . . ?
C6 C7 C8 125.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
N5 C10 C9 124.6(5) . . ?
N5 C10 C11 110.2(5) . . ?
C11 C10 C9 125.0(5) . . ?
N6 C11 C10 112.3(4) . . ?
N6 C11 C12 123.7(4) . . ?
C10 C11 C12 124.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 116.5(4) . . ?
C14 C13 B1 121.7(4) . . ?
C18 C13 B1 121.9(5) . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.5(5) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(6) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C19 123.8(6) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 C19 118.5(5) . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.2(5) . . ?
C18 C17 H17 118.9 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.0(5) . . ?
C17 C18 H18 119.5 . . ?
C16 C19 H19 115.8 . . ?
C20 C19 C16 128.3(6) . . ?
C20 C19 H19 115.8 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N7 C21 C22 110.0(4) . . ?
N14 C21 N7 127.8(4) . . ?
N14 C21 C22 122.1(4) . . ?
C23 C22 C21 133.5(5) . . ?
C23 C22 C27 120.3(5) . . ?
C27 C22 C21 106.2(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.1(5) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 121.3 . . ?
C27 C26 C25 117.4(6) . . ?
C27 C26 H26 121.3 . . ?
C22 C27 C28 106.0(4) . . ?
C26 C27 C22 121.8(5) . . ?
C26 C27 C28 132.2(5) . . ?
N7 C28 C27 109.9(4) . . ?
N8 C28 N7 128.1(4) . . ?
N8 C28 C27 122.0(5) . . ?
N8 C29 N9 127.5(4) . . ?
N8 C29 C30 122.4(5) . . ?
N9 C29 C30 110.1(4) . . ?
C31 C30 C29 132.8(5) . . ?
C31 C30 C35 121.5(5) . . ?
C35 C30 C29 105.7(4) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.3(5) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.4(6) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 122.0(5) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 121.7 . . ?
C33 C34 C35 116.6(5) . . ?
C35 C34 H34 121.7 . . ?
C30 C35 C36 106.8(4) . . ?
C34 C35 C30 121.2(5) . . ?
C34 C35 C36 132.0(5) . . ?
N9 C36 C35 110.0(4) . . ?
N10 C36 N9 127.7(4) . . ?
N10 C36 C35 122.2(4) . . ?
N10 C37 N11 128.1(4) . . ?
N10 C37 C38 122.5(4) . . ?
N11 C37 C38 109.4(4) . . ?
C39 C38 C37 131.7(5) . . ?
C39 C38 C43 121.2(5) . . ?
C43 C38 C37 107.1(4) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 C38 117.2(5) . . ?
C40 C39 H39 121.4 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.4(5) . . ?
C41 C40 H40 119.3 . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.4(5) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 121.5 . . ?
C41 C42 C43 117.0(5) . . ?
C43 C42 H42 121.5 . . ?
C38 C43 C44 105.8(4) . . ?
C42 C43 C38 121.7(5) . . ?
C42 C43 C44 132.4(5) . . ?
N11 C44 C43 110.1(4) . . ?
N12 C44 N11 127.6(4) . . ?
N12 C44 C43 122.2(4) . . ?
N12 C45 N13 128.2(4) . . ?
N12 C45 C46 122.2(4) . . ?
N13 C45 C46 109.6(4) . . ?
C47 C46 C45 131.8(5) . . ?
C47 C46 C51 121.5(5) . . ?
C51 C46 C45 106.7(4) . . ?
C46 C47 H47 121.3 . . ?
C46 C47 C48 117.5(5) . . ?
C48 C47 H47 121.3 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(5) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 121.2 . . ?
C51 C50 C49 117.7(5) . . ?
C51 C50 H50 121.2 . . ?
C46 C51 C52 105.9(4) . . ?
C50 C51 C46 121.1(5) . . ?
C50 C51 C52 132.9(5) . . ?
N13 C52 C51 109.4(4) . . ?
N14 C52 N13 127.2(5) . . ?
N14 C52 C51 123.4(4) . . ?
O1 B1 O3 109.5(4) . . ?
O1 B1 O5 111.2(4) . . ?
O1 B1 C13 109.0(4) . . ?
O3 B1 O5 110.1(4) . . ?
O3 B1 C13 108.6(4) . . ?
O5 B1 C13 108.5(4) . . ?
Cl1S C1S Cl2S 109.9(3) . . ?
Cl1S C1S Cl3S 111.3(4) . . ?
Cl1S C1S H1S 108.3 . . ?
Cl2S C1S H1S 108.3 . . ?
Cl3S C1S Cl2S 110.5(4) . . ?
Cl3S C1S H1S 108.3 . . ?
Cl7S C3S Cl8S 112.6(8) . . ?
Cl7S C3S Cl9S 113.0(9) . . ?
Cl7S C3S H3S 107.2 . . ?
Cl8S C3S H3S 107.2 . . ?
Cl9S C3S Cl8S 109.3(7) . . ?
Cl9S C3S H3S 107.2 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 271.7 84.8 ?

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