# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_ZrAmid3Cl
_database_code_depnum_ccdc_archive 'CCDC 1850476'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Cl N6 Zr'
_chemical_formula_sum            'C24 H51 Cl N6 Zr'
_chemical_formula_weight         550.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4475(16)
_cell_length_b                   16.453(3)
_cell_length_c                   17.100(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.334(2)
_cell_angle_gamma                90
_cell_volume                     2934.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 53626 reflections, Rint = 0.0315
 (30497 with I > 3sig(I), Rint = 0.0282)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.203
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6921
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.910
_diffrn_reflns_theta_min         1.719
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6378
_reflns_number_total             6921
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.031
_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)+(0.0286P)²+2.0778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0660
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9161(5)
 0.0839(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C11(H11), C14(H14), C19(H19), C22(H22)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C8(H8A,
 H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.51954(2) 0.24028(2) 0.74371(2) 0.01332(5) Uani 1 1 d . . . . .
Cl1 Cl 0.58408(4) 0.09351(2) 0.73620(2) 0.02181(9) Uani 1 1 d . . . . .
N1 N 0.43116(13) 0.19891(8) 0.85136(8) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.31717(13) 0.28333(8) 0.77369(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.43694(14) 0.22191(8) 0.62363(8) 0.0187(3) Uani 1 1 d . . . . .
N4 N 0.51478(13) 0.34325(8) 0.65424(8) 0.0188(3) Uani 1 1 d . . . . .
N6 N 0.61772(13) 0.33750(8) 0.82485(8) 0.0175(3) Uani 1 1 d . . . . .
N5 N 0.72809(12) 0.26484(8) 0.74256(8) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.31983(16) 0.23800(10) 0.83805(9) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.21102(17) 0.23152(12) 0.89221(10) 0.0266(4) Uani 1 1 d . . . . .
H2A H 0.161437 0.182136 0.879847 0.040 Uiso 1 1 calc GR . . . .
H2B H 0.155170 0.279141 0.885285 0.040 Uiso 1 1 calc GR . . . .
H2C H 0.245880 0.229071 0.946614 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.45756(16) 0.14736(10) 0.92022(10) 0.0212(3) Uani 1 1 d . . . . .
H3 H 0.415559 0.172408 0.965444 0.025 Uiso 1 1 calc R . . . .
C4 C 0.4038(2) 0.06151(11) 0.90792(12) 0.0321(4) Uani 1 1 d . . . . .
H4A H 0.311810 0.064634 0.893307 0.048 Uiso 1 1 calc GR . . . .
H4B H 0.417184 0.030338 0.956538 0.048 Uiso 1 1 calc GR . . . .
H4C H 0.447908 0.034575 0.866030 0.048 Uiso 1 1 calc GR . . . .
C5 C 0.60232(17) 0.14518(11) 0.93983(10) 0.0255(4) Uani 1 1 d . . . . .
H5A H 0.645191 0.120037 0.896462 0.038 Uiso 1 1 calc GR . . . .
H5B H 0.620181 0.113372 0.987684 0.038 Uiso 1 1 calc GR . . . .
H5C H 0.634288 0.200717 0.947920 0.038 Uiso 1 1 calc GR . . . .
C6 C 0.20103(15) 0.32953(10) 0.74887(10) 0.0198(3) Uani 1 1 d . . . . .
H6 H 0.125252 0.299406 0.767240 0.024 Uiso 1 1 calc R . . . .
C7 C 0.20267(18) 0.41401(11) 0.78653(11) 0.0274(4) Uani 1 1 d . . . . .
H7A H 0.203066 0.408455 0.843600 0.041 Uiso 1 1 calc GR . . . .
H7B H 0.126289 0.444302 0.767552 0.041 Uiso 1 1 calc GR . . . .
H7C H 0.279718 0.443332 0.772523 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.18413(17) 0.33749(11) 0.66006(10) 0.0250(4) Uani 1 1 d . . . . .
H8A H 0.255164 0.369277 0.640871 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.102843 0.364997 0.645957 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.183511 0.283296 0.636255 0.038 Uiso 1 1 calc GR . . . .
C9 C 0.46797(15) 0.29595(10) 0.59718(9) 0.0186(3) Uani 1 1 d . . . . .
C10 C 0.44668(17) 0.31988(11) 0.51239(10) 0.0252(4) Uani 1 1 d . . . . .
H10A H 0.470624 0.274580 0.479018 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.499514 0.367393 0.501790 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.356042 0.333230 0.501208 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.37201(18) 0.16053(10) 0.57349(10) 0.0265(4) Uani 1 1 d . . . . .
H11 H 0.320518 0.189248 0.530797 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4681(2) 0.10500(13) 0.53571(12) 0.0390(5) Uani 1 1 d . . . . .
H12A H 0.525754 0.137845 0.505397 0.059 Uiso 1 1 calc GR . . . .
H12B H 0.421845 0.066283 0.500871 0.059 Uiso 1 1 calc GR . . . .
H12C H 0.518168 0.075271 0.576625 0.059 Uiso 1 1 calc GR . . . .
C13 C 0.2802(2) 0.11172(12) 0.62139(13) 0.0375(5) Uani 1 1 d . . . . .
H13A H 0.328719 0.083947 0.664281 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.235459 0.071401 0.587639 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.217451 0.148464 0.643032 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.57175(18) 0.42440(10) 0.64723(11) 0.0249(4) Uani 1 1 d . . . . .
H14 H 0.601683 0.439721 0.701859 0.030 Uiso 1 1 calc R . . . .
C15 C 0.47329(19) 0.48904(10) 0.62186(11) 0.0275(4) Uani 1 1 d . . . . .
H15A H 0.438764 0.477337 0.568539 0.041 Uiso 1 1 calc GR . . . .
H15B H 0.514436 0.542590 0.623055 0.041 Uiso 1 1 calc GR . . . .
H15C H 0.403413 0.488740 0.657688 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.69134(19) 0.42741(12) 0.60068(13) 0.0348(4) Uani 1 1 d . . . . .
H16A H 0.752271 0.385936 0.620480 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.730960 0.481240 0.606288 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.667861 0.416987 0.545265 0.052 Uiso 1 1 calc GR . . . .
C17 C 0.73197(15) 0.32240(9) 0.79787(9) 0.0169(3) Uani 1 1 d . . . . .
C18 C 0.85372(17) 0.36611(12) 0.82477(11) 0.0272(4) Uani 1 1 d . . . . .
H18A H 0.917197 0.326523 0.845315 0.041 Uiso 1 1 calc GR . . . .
H18B H 0.835300 0.405030 0.866013 0.041 Uiso 1 1 calc GR . . . .
H18C H 0.887702 0.395146 0.780431 0.041 Uiso 1 1 calc GR . . . .
C19 C 0.60463(17) 0.39673(10) 0.88838(10) 0.0211(3) Uani 1 1 d . . . . .
H19 H 0.685940 0.396039 0.922252 0.025 Uiso 1 1 calc R . . . .
C20 C 0.5850(2) 0.48292(10) 0.85669(11) 0.0306(4) Uani 1 1 d . . . . .
H20A H 0.658357 0.498322 0.826662 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.577820 0.520752 0.900479 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.506388 0.484969 0.822611 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.49544(19) 0.37363(11) 0.93901(11) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.414784 0.372550 0.906757 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.489223 0.413699 0.981022 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.511901 0.319763 0.961879 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.84312(16) 0.23671(10) 0.70575(10) 0.0216(3) Uani 1 1 d . . . . .
H22 H 0.902133 0.284039 0.700766 0.026 Uiso 1 1 calc R . . . .
C23 C 0.91312(17) 0.17158(11) 0.75556(11) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.934549 0.193157 0.808111 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.992018 0.155948 0.731109 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.857684 0.123866 0.759386 0.042 Uiso 1 1 calc GR . . . .
C24 C 0.80645(18) 0.20434(12) 0.62374(11) 0.0283(4) Uani 1 1 d . . . . .
H24A H 0.751606 0.156371 0.627727 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.884243 0.189410 0.597755 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.759987 0.246474 0.593152 0.043 Uiso 1 1 calc GR . . . .


_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 Cl1 2.5125(5) . ?
Zr1 N1 2.2141(14) . ?
Zr1 N2 2.3154(14) . ?
Zr1 N3 2.2015(14) . ?
Zr1 N4 2.2814(13) . ?
Zr1 N6 2.3175(13) . ?
Zr1 N5 2.2172(13) . ?
N1 C1 1.337(2) . ?
N1 C3 1.464(2) . ?
N2 C1 1.328(2) . ?
N2 C6 1.473(2) . ?
N3 C9 1.346(2) . ?
N3 C11 1.466(2) . ?
N4 C9 1.320(2) . ?
N4 C14 1.470(2) . ?
N6 C17 1.328(2) . ?
N6 C19 1.472(2) . ?
N5 C17 1.337(2) . ?
N5 C22 1.464(2) . ?
C1 C2 1.511(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.530(2) . ?
C3 C5 1.530(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.532(2) . ?
C6 C8 1.524(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.506(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.528(3) . ?
C11 C13 1.525(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.525(2) . ?
C14 C16 1.521(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.509(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C20 1.528(2) . ?
C19 C21 1.520(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.528(2) . ?
C22 C24 1.528(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
N1 Zr1 Cl1 82.71(4) . . ?
N1 Zr1 N2 58.64(5) . . ?
N1 Zr1 N4 142.37(5) . . ?
N1 Zr1 N6 84.60(5) . . ?
N1 Zr1 N5 121.39(5) . . ?
N2 Zr1 Cl1 123.82(4) . . ?
N2 Zr1 N6 91.97(5) . . ?
N3 Zr1 Cl1 84.96(4) . . ?
N3 Zr1 N1 125.00(5) . . ?
N3 Zr1 N2 86.28(5) . . ?
N3 Zr1 N4 58.96(5) . . ?
N3 Zr1 N6 142.10(5) . . ?
N3 Zr1 N5 110.42(5) . . ?
N4 Zr1 Cl1 132.45(4) . . ?
N4 Zr1 N2 86.37(5) . . ?
N4 Zr1 N6 83.14(5) . . ?
N6 Zr1 Cl1 125.68(4) . . ?
N5 Zr1 Cl1 84.72(4) . . ?
N5 Zr1 N2 148.95(5) . . ?
N5 Zr1 N4 80.90(5) . . ?
N5 Zr1 N6 58.57(5) . . ?
C1 N1 Zr1 96.39(10) . . ?
C1 N1 C3 122.47(14) . . ?
C3 N1 Zr1 141.12(11) . . ?
C1 N2 Zr1 92.08(10) . . ?
C1 N2 C6 120.37(13) . . ?
C6 N2 Zr1 147.29(10) . . ?
C9 N3 Zr1 95.75(10) . . ?
C9 N3 C11 122.66(14) . . ?
C11 N3 Zr1 141.56(11) . . ?
C9 N4 Zr1 92.90(10) . . ?
C9 N4 C14 127.59(14) . . ?
C14 N4 Zr1 137.41(11) . . ?
C17 N6 Zr1 92.19(9) . . ?
C17 N6 C19 120.29(14) . . ?
C19 N6 Zr1 147.37(11) . . ?
C17 N5 Zr1 96.44(10) . . ?
C17 N5 C22 122.42(13) . . ?
C22 N5 Zr1 141.07(11) . . ?
N1 C1 C2 122.66(14) . . ?
N2 C1 N1 112.78(14) . . ?
N2 C1 C2 124.54(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3 108.2 . . ?
N1 C3 C4 111.95(14) . . ?
N1 C3 C5 109.11(14) . . ?
C4 C3 H3 108.2 . . ?
C4 C3 C5 111.02(15) . . ?
C5 C3 H3 108.2 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6 107.9 . . ?
N2 C6 C7 110.99(14) . . ?
N2 C6 C8 112.15(13) . . ?
C7 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
C8 C6 C7 109.80(14) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C10 122.35(15) . . ?
N4 C9 N3 111.82(14) . . ?
N4 C9 C10 125.81(15) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11 108.2 . . ?
N3 C11 C12 111.49(16) . . ?
N3 C11 C13 109.44(15) . . ?
C12 C11 H11 108.2 . . ?
C13 C11 H11 108.2 . . ?
C13 C11 C12 111.18(17) . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14 105.0 . . ?
N4 C14 C15 112.78(15) . . ?
N4 C14 C16 114.91(15) . . ?
C15 C14 H14 105.0 . . ?
C16 C14 H14 105.0 . . ?
C16 C14 C15 112.92(15) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N6 C17 N5 112.79(14) . . ?
N6 C17 C18 124.30(15) . . ?
N5 C17 C18 122.90(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N6 C19 H19 107.9 . . ?
N6 C19 C20 111.66(14) . . ?
N6 C19 C21 111.10(13) . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C21 C19 C20 110.16(15) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22 108.4 . . ?
N5 C22 C23 111.12(14) . . ?
N5 C22 C24 109.67(14) . . ?
C23 C22 H22 108.4 . . ?
C24 C22 H22 108.4 . . ?
C24 C22 C23 110.69(14) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 N1 C1 N2 -3.18(14) . . . . ?
Zr1 N1 C1 C2 177.90(14) . . . . ?
Zr1 N1 C3 C4 -94.54(19) . . . . ?
Zr1 N1 C3 C5 28.8(2) . . . . ?
Zr1 N2 C1 N1 3.02(14) . . . . ?
Zr1 N2 C1 C2 -178.08(15) . . . . ?
Zr1 N2 C6 C7 -99.3(2) . . . . ?
Zr1 N2 C6 C8 24.0(3) . . . . ?
Zr1 N3 C9 N4 -7.33(14) . . . . ?
Zr1 N3 C9 C10 174.20(13) . . . . ?
Zr1 N3 C11 C12 -85.8(2) . . . . ?
Zr1 N3 C11 C13 37.6(2) . . . . ?
Zr1 N4 C9 N3 7.04(13) . . . . ?
Zr1 N4 C9 C10 -174.55(14) . . . . ?
Zr1 N4 C14 C15 -131.29(15) . . . . ?
Zr1 N4 C14 C16 97.35(19) . . . . ?
Zr1 N6 C17 N5 0.69(13) . . . . ?
Zr1 N6 C17 C18 179.47(14) . . . . ?
Zr1 N6 C19 C20 -98.3(2) . . . . ?
Zr1 N6 C19 C21 25.2(3) . . . . ?
Zr1 N5 C17 N6 -0.73(14) . . . . ?
Zr1 N5 C17 C18 -179.52(14) . . . . ?
Zr1 N5 C22 C23 -92.51(19) . . . . ?
Zr1 N5 C22 C24 30.2(2) . . . . ?
C1 N1 C3 C4 83.5(2) . . . . ?
C1 N1 C3 C5 -153.23(15) . . . . ?
C1 N2 C6 C7 88.64(18) . . . . ?
C1 N2 C6 C8 -148.13(15) . . . . ?
C3 N1 C1 N2 178.07(14) . . . . ?
C3 N1 C1 C2 -0.9(2) . . . . ?
C6 N2 C1 N1 178.76(14) . . . . ?
C6 N2 C1 C2 -2.3(2) . . . . ?
C9 N3 C11 C12 91.79(19) . . . . ?
C9 N3 C11 C13 -144.79(16) . . . . ?
C9 N4 C14 C15 70.0(2) . . . . ?
C9 N4 C14 C16 -61.4(2) . . . . ?
C11 N3 C9 N4 174.14(15) . . . . ?
C11 N3 C9 C10 -4.3(2) . . . . ?
C14 N4 C9 N3 172.81(15) . . . . ?
C14 N4 C9 C10 -8.8(3) . . . . ?
C17 N6 C19 C20 87.77(19) . . . . ?
C17 N6 C19 C21 -148.81(15) . . . . ?
C17 N5 C22 C23 83.84(19) . . . . ?
C17 N5 C22 C24 -153.46(15) . . . . ?
C19 N6 C17 N5 177.44(13) . . . . ?
C19 N6 C17 C18 -3.8(2) . . . . ?
C22 N5 C17 N6 -178.42(14) . . . . ?
C22 N5 C17 C18 2.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9161(5)
2 0.0839(5)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_HfAmid3Cl
_database_code_depnum_ccdc_archive 'CCDC 1850478'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Cl Hf N6'
_chemical_formula_sum            'C24 H51 Cl Hf N6'
_chemical_formula_weight         637.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4324(15)
_cell_length_b                   16.447(2)
_cell_length_c                   17.091(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.053(2)
_cell_angle_gamma                90
_cell_volume                     2928.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 52071 reflections, Rint = 0.0575
 (28386 with I > 3sig(I), Rint = 0.0487)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.233
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.610
_diffrn_reflns_theta_min         1.720
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6152
_reflns_number_total             6975
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         5.326
_refine_diff_density_min         -2.240
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+19.3454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6703(13)
 0.3297(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C22(H22), C19(H19), C14(H14), C11(H11), C6(H6), C3(H3)
3.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C2(H2A,H2B,H2C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C12(H12A,H12B,H12C), C18(H18A,H18B,H18C),
 C20(H20A,H20B,H20C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.51866(2) 0.75902(2) 0.74338(2) 0.01455(9) Uani 1 1 d . . . . .
Cl1 Cl 0.58275(18) 0.90526(9) 0.73597(10) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.4394(7) 0.7785(4) 0.6241(3) 0.0205(13) Uani 1 1 d . . . . .
N5 N 0.4312(6) 0.8006(4) 0.8508(3) 0.0165(12) Uani 1 1 d . . . . .
N3 N 0.7260(6) 0.7353(3) 0.7423(4) 0.0177(12) Uani 1 1 d . . . . .
N2 N 0.5158(6) 0.6576(3) 0.6542(3) 0.0177(12) Uani 1 1 d . . . . .
N6 N 0.3173(6) 0.7167(4) 0.7727(4) 0.0189(12) Uani 1 1 d . . . . .
N4 N 0.6154(6) 0.6626(4) 0.8248(3) 0.0171(12) Uani 1 1 d . . . . .
C1 C 0.4679(7) 0.7037(4) 0.5967(4) 0.0182(14) Uani 1 1 d . . . A 1
C22 C 0.2012(7) 0.6714(4) 0.7478(5) 0.0200(14) Uani 1 1 d . . . . .
H22 H 0.125772 0.702094 0.766176 0.024 Uiso 1 1 calc R . . . .
C19 C 0.4582(8) 0.8526(4) 0.9196(4) 0.0207(15) Uani 1 1 d . . . . .
H19 H 0.416141 0.827837 0.965121 0.025 Uiso 1 1 calc R . . . .
C13 C 0.9116(7) 0.8283(5) 0.7556(5) 0.0270(17) Uani 1 1 d . . . . .
H13A H 0.859370 0.877778 0.755903 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.994462 0.840509 0.733818 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.925778 0.808031 0.809291 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.6024(8) 0.6037(5) 0.8888(4) 0.0214(15) Uani 1 1 d . . . . .
H14 H 0.683716 0.604135 0.922503 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6012(8) 0.8549(5) 0.9385(5) 0.0258(17) Uani 1 1 d . . . . .
H21A H 0.633641 0.799238 0.945143 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.618818 0.885445 0.987136 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.643819 0.881367 0.895644 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.3198(7) 0.7623(5) 0.8376(4) 0.0185(14) Uani 1 1 d . . . . .
C11 C 0.8421(7) 0.7638(5) 0.7055(5) 0.0216(15) Uani 1 1 d . . . . .
H11 H 0.901135 0.716391 0.700635 0.026 Uiso 1 1 calc R . . . .
C2 C 0.4461(8) 0.6791(5) 0.5124(4) 0.0231(16) Uani 1 1 d . . . . .
H2A H 0.498106 0.631105 0.502021 0.035 Uiso 1 1 calc GR . . A .
H2B H 0.470874 0.723943 0.478530 0.035 Uiso 1 1 calc GR . . A .
H2C H 0.355110 0.666385 0.501615 0.035 Uiso 1 1 calc GR . . A .
C9 C 0.7302(7) 0.6780(5) 0.7977(4) 0.0181(14) Uani 1 1 d . . . . .
C24 C 0.1839(8) 0.6633(5) 0.6593(5) 0.0242(16) Uani 1 1 d . . . . .
H24A H 0.183244 0.717456 0.635382 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.102348 0.635830 0.645654 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.254777 0.631373 0.639803 0.036 Uiso 1 1 calc GR . . . .
C6 C 0.5732(8) 0.5757(5) 0.6466(4) 0.0233(16) Uani 1 1 d . . . . .
H6 H 0.603249 0.560373 0.701163 0.028 Uiso 1 1 calc R . . . .
C23 C 0.2008(8) 0.5864(5) 0.7861(5) 0.0270(17) Uani 1 1 d . . . . .
H23A H 0.279541 0.557384 0.774342 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.126093 0.555679 0.765259 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.196561 0.592271 0.842935 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.3719(9) 0.8393(5) 0.5739(5) 0.0273(18) Uani 1 1 d . . . . .
H3 H 0.320213 0.809934 0.531749 0.033 Uiso 1 1 calc R . . . .
C7 C 0.4745(8) 0.5110(5) 0.6219(5) 0.0262(17) Uani 1 1 d . . . . .
H7A H 0.404556 0.511521 0.657954 0.039 Uiso 1 1 calc GR . . . .
H7B H 0.515559 0.457399 0.623129 0.039 Uiso 1 1 calc GR . . . .
H7C H 0.439815 0.522484 0.568577 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.4933(9) 0.6269(5) 0.9388(4) 0.0286(19) Uani 1 1 d . . . . .
H15A H 0.504204 0.683255 0.956428 0.043 Uiso 1 1 calc GR . . . .
H15B H 0.492979 0.590813 0.984481 0.043 Uiso 1 1 calc GR . . . .
H15C H 0.411686 0.621499 0.908078 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.8518(8) 0.6337(5) 0.8242(5) 0.0279(18) Uani 1 1 d . . . . .
H10A H 0.839095 0.606097 0.874005 0.042 Uiso 1 1 calc GR . . . .
H10B H 0.922387 0.672770 0.831176 0.042 Uiso 1 1 calc GR . . . .
H10C H 0.872742 0.593452 0.784550 0.042 Uiso 1 1 calc GR . . . .
C16 C 0.5812(10) 0.5171(5) 0.8564(5) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.503464 0.516083 0.821526 0.048 Uiso 1 1 calc GR . . . .
H16B H 0.571281 0.479277 0.899919 0.048 Uiso 1 1 calc GR . . . .
H16C H 0.655206 0.500933 0.827038 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.8063(9) 0.7957(6) 0.6234(5) 0.0306(19) Uani 1 1 d . . . . .
H12A H 0.756103 0.754510 0.593866 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.884659 0.807750 0.596400 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.755189 0.845428 0.627194 0.046 Uiso 1 1 calc GR . . . .
C18 C 0.2104(8) 0.7689(6) 0.8920(5) 0.0279(17) Uani 1 1 d . . . . .
H18A H 0.244101 0.764471 0.946457 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.148800 0.724874 0.880578 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.167346 0.821417 0.884162 0.042 Uiso 1 1 calc GR . . . .
C20 C 0.4041(9) 0.9393(5) 0.9070(5) 0.0320(19) Uani 1 1 d . . . . .
H20A H 0.452496 0.967394 0.867473 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.412141 0.969486 0.956487 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.313469 0.936152 0.889081 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.4672(11) 0.8950(6) 0.5351(5) 0.042(2) Uani 1 1 d . . . . .
H4A H 0.512621 0.928310 0.575197 0.063 Uiso 1 1 calc GR . . . .
H4B H 0.420722 0.930468 0.497205 0.063 Uiso 1 1 calc GR . . . .
H4C H 0.529191 0.861978 0.507977 0.063 Uiso 1 1 calc GR . . . .
C5 C 0.2808(9) 0.8883(5) 0.6217(6) 0.037(2) Uani 1 1 d . . . . .
H5A H 0.215329 0.852183 0.641638 0.055 Uiso 1 1 calc GR . . . .
H5B H 0.239288 0.930307 0.588541 0.055 Uiso 1 1 calc GR . . . .
H5C H 0.329068 0.914031 0.665809 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.6918(9) 0.5723(6) 0.6003(6) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.669355 0.586219 0.545468 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.727843 0.517297 0.603029 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.755298 0.611159 0.622070 0.051 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 Cl1 2.5014(16) . ?
Hf1 N1 2.183(6) . ?
Hf1 N5 2.202(6) . ?
Hf1 N3 2.199(6) . ?
Hf1 N2 2.259(5) . ?
Hf1 N6 2.293(6) . ?
Hf1 N4 2.307(6) . ?
N1 C1 1.354(9) . ?
N1 C3 1.472(10) . ?
N5 C19 1.469(9) . ?
N5 C17 1.330(9) . ?
N3 C11 1.470(9) . ?
N3 C9 1.335(9) . ?
N2 C1 1.319(9) . ?
N2 C6 1.482(9) . ?
N6 C22 1.466(9) . ?
N6 C17 1.339(9) . ?
N4 C14 1.472(9) . ?
N4 C9 1.331(10) . ?
C1 C2 1.502(9) . ?
C22 H22 1.0000 . ?
C22 C24 1.519(11) . ?
C22 C23 1.543(10) . ?
C19 H19 1.0000 . ?
C19 C21 1.510(11) . ?
C19 C20 1.545(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.522(11) . ?
C14 H14 1.0000 . ?
C14 C15 1.509(11) . ?
C14 C16 1.540(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C17 C18 1.514(10) . ?
C11 H11 1.0000 . ?
C11 C12 1.526(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 C10 1.511(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6 1.0000 . ?
C6 C7 1.526(11) . ?
C6 C8 1.505(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C4 1.529(12) . ?
C3 C5 1.518(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
N1 Hf1 Cl1 84.30(17) . . ?
N1 Hf1 N5 125.5(2) . . ?
N1 Hf1 N3 110.0(2) . . ?
N1 Hf1 N2 59.2(2) . . ?
N1 Hf1 N6 86.7(2) . . ?
N1 Hf1 N4 142.8(2) . . ?
N5 Hf1 Cl1 82.36(16) . . ?
N5 Hf1 N2 143.2(2) . . ?
N5 Hf1 N6 59.2(2) . . ?
N5 Hf1 N4 84.1(2) . . ?
N3 Hf1 Cl1 84.52(15) . . ?
N3 Hf1 N5 120.9(2) . . ?
N3 Hf1 N2 80.8(2) . . ?
N3 Hf1 N6 149.4(2) . . ?
N3 Hf1 N4 58.9(2) . . ?
N2 Hf1 Cl1 132.08(16) . . ?
N2 Hf1 N6 86.8(2) . . ?
N2 Hf1 N4 83.6(2) . . ?
N6 Hf1 Cl1 123.58(15) . . ?
N6 Hf1 N4 92.1(2) . . ?
N4 Hf1 Cl1 125.58(17) . . ?
C1 N1 Hf1 96.3(4) . . ?
C1 N1 C3 121.5(6) . . ?
C3 N1 Hf1 142.2(5) . . ?
C19 N5 Hf1 141.1(5) . . ?
C17 N5 Hf1 96.2(4) . . ?
C17 N5 C19 122.7(6) . . ?
C11 N3 Hf1 141.3(5) . . ?
C9 N3 Hf1 96.6(4) . . ?
C9 N3 C11 122.1(6) . . ?
C1 N2 Hf1 93.9(4) . . ?
C1 N2 C6 126.6(6) . . ?
C6 N2 Hf1 137.7(5) . . ?
C22 N6 Hf1 147.5(5) . . ?
C17 N6 Hf1 91.9(4) . . ?
C17 N6 C22 120.4(6) . . ?
C14 N4 Hf1 147.7(5) . . ?
C9 N4 Hf1 91.9(4) . . ?
C9 N4 C14 120.3(6) . . ?
N1 C1 C2 123.4(7) . . ?
N2 C1 N1 110.3(6) . . ?
N2 C1 C2 126.3(7) . . ?
N6 C22 H22 107.7 . . ?
N6 C22 C24 112.7(6) . . ?
N6 C22 C23 111.0(6) . . ?
C24 C22 H22 107.7 . . ?
C24 C22 C23 109.9(6) . . ?
C23 C22 H22 107.7 . . ?
N5 C19 H19 108.2 . . ?
N5 C19 C21 109.3(6) . . ?
N5 C19 C20 111.9(6) . . ?
C21 C19 H19 108.2 . . ?
C21 C19 C20 110.9(7) . . ?
C20 C19 H19 108.2 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
N4 C14 H14 108.3 . . ?
N4 C14 C15 111.0(6) . . ?
N4 C14 C16 111.0(6) . . ?
C15 C14 H14 108.3 . . ?
C15 C14 C16 109.8(7) . . ?
C16 C14 H14 108.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C17 N6 112.6(6) . . ?
N5 C17 C18 122.9(7) . . ?
N6 C17 C18 124.5(7) . . ?
N3 C11 C13 111.2(6) . . ?
N3 C11 H11 108.2 . . ?
N3 C11 C12 109.6(6) . . ?
C13 C11 H11 108.2 . . ?
C13 C11 C12 111.3(7) . . ?
C12 C11 H11 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C9 C10 123.3(7) . . ?
N4 C9 N3 112.6(6) . . ?
N4 C9 C10 124.1(7) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C6 H6 104.8 . . ?
N2 C6 C7 112.8(7) . . ?
N2 C6 C8 115.3(7) . . ?
C7 C6 H6 104.8 . . ?
C8 C6 H6 104.8 . . ?
C8 C6 C7 112.9(7) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C3 H3 108.4 . . ?
N1 C3 C4 111.0(7) . . ?
N1 C3 C5 109.9(7) . . ?
C4 C3 H3 108.4 . . ?
C5 C3 H3 108.4 . . ?
C5 C3 C4 110.8(8) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 N1 C1 N2 5.2(7) . . . . ?
Hf1 N1 C1 C2 -175.0(6) . . . . ?
Hf1 N1 C3 C4 88.8(10) . . . . ?
Hf1 N1 C3 C5 -34.1(12) . . . . ?
Hf1 N5 C19 C21 -28.8(11) . . . . ?
Hf1 N5 C19 C20 94.5(9) . . . . ?
Hf1 N5 C17 N6 3.3(6) . . . . ?
Hf1 N5 C17 C18 -178.1(7) . . . . ?
Hf1 N3 C11 C13 92.9(9) . . . . ?
Hf1 N3 C11 C12 -30.5(10) . . . . ?
Hf1 N3 C9 N4 0.8(6) . . . . ?
Hf1 N3 C9 C10 178.6(6) . . . . ?
Hf1 N2 C1 N1 -5.0(6) . . . . ?
Hf1 N2 C1 C2 175.2(7) . . . . ?
Hf1 N2 C6 C7 130.2(7) . . . . ?
Hf1 N2 C6 C8 -98.0(8) . . . . ?
Hf1 N6 C22 C24 -23.6(12) . . . . ?
Hf1 N6 C22 C23 100.1(9) . . . . ?
Hf1 N6 C17 N5 -3.1(6) . . . . ?
Hf1 N6 C17 C18 178.3(7) . . . . ?
Hf1 N4 C14 C15 -24.8(12) . . . . ?
Hf1 N4 C14 C16 97.6(10) . . . . ?
Hf1 N4 C9 N3 -0.7(6) . . . . ?
Hf1 N4 C9 C10 -178.5(7) . . . . ?
C1 N1 C3 C4 -93.5(9) . . . . ?
C1 N1 C3 C5 143.6(8) . . . . ?
C1 N2 C6 C7 -69.4(9) . . . . ?
C1 N2 C6 C8 62.4(10) . . . . ?
C22 N6 C17 N5 -178.7(6) . . . . ?
C22 N6 C17 C18 2.8(11) . . . . ?
C19 N5 C17 N6 -178.4(6) . . . . ?
C19 N5 C17 C18 0.2(11) . . . . ?
C14 N4 C9 N3 -177.2(6) . . . . ?
C14 N4 C9 C10 4.9(11) . . . . ?
C17 N5 C19 C21 153.9(7) . . . . ?
C17 N5 C19 C20 -82.9(9) . . . . ?
C17 N6 C22 C24 148.0(7) . . . . ?
C17 N6 C22 C23 -88.2(8) . . . . ?
C11 N3 C9 N4 178.2(6) . . . . ?
C11 N3 C9 C10 -3.9(11) . . . . ?
C9 N3 C11 C13 -83.0(8) . . . . ?
C9 N3 C11 C12 153.5(7) . . . . ?
C9 N4 C14 C15 148.7(7) . . . . ?
C9 N4 C14 C16 -88.9(9) . . . . ?
C6 N2 C1 N1 -171.9(7) . . . . ?
C6 N2 C1 C2 8.3(12) . . . . ?
C3 N1 C1 N2 -173.4(7) . . . . ?
C3 N1 C1 C2 6.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6703(13)
2 0.3297(13)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ZrAmid3Et
_database_code_depnum_ccdc_archive 'CCDC 1850477'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H56 N6 Zr'
_chemical_formula_sum            'C26 H56 N6 Zr'
_chemical_formula_weight         543.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.699(7)
_cell_length_b                   15.619(5)
_cell_length_c                   18.597(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.401(4)
_cell_angle_gamma                90
_cell_volume                     6131(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9344
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1424 before and 0.0488 after correction. The Ratio of minimum to maximum transmission is 0.9197. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.552
_exptl_crystal_size_mid          0.382
_exptl_crystal_size_min          0.152
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69813
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.740
_diffrn_reflns_theta_min         1.622
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12596
_reflns_number_total             14282
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+3.3654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0679
_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.a Ternary CH refined with riding coordinates:
 C45(H45), C22(H22), C6(H6), C40(H40), C29(H29), C32(H32), C48(H48), C14(H14),
 C3(H3), C37(H37), C19(H19), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C25(H25A,H25B)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C24(H24A,H24B,H24C), C36(H36A,H36B,
 H36C), C52(H52A,H52B,H52C), C21(H21A,H21B,H21C), C46(H46A,H46B,H46C), C31(H31A,
 H31B,H31C), C49(H49A,H49B,H49C), C5(H5A,H5B,H5C), C26(H26A,H26B,H26C),
 C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C34(H34A,H34B,H34C), C42(H42A,H42B,
 H42C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C),
 C33(H33A,H33B,H33C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C), C15(H15A,H15B,
 H15C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C13(H13A,H13B,H13C), C20(H20A,
 H20B,H20C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C), C16(H16A,H16B,H16C),
 C38(H38A,H38B,H38C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Zr2 Zr 0.62507(2) 0.72975(2) 0.46672(2) 0.01121(4) Uani 1 1 d . . . . .
Zr1 Zr 0.86512(2) 0.21071(2) 0.33920(2) 0.01362(4) Uani 1 1 d . . . . .
N7 N 0.53892(6) 0.79835(8) 0.48614(7) 0.0153(2) Uani 1 1 d . . . . .
N11 N 0.59542(6) 0.61807(7) 0.39223(7) 0.0157(2) Uani 1 1 d . . . . .
N6 N 0.91569(5) 0.08695(8) 0.36820(7) 0.0156(2) Uani 1 1 d . . . . .
N9 N 0.72936(6) 0.70004(8) 0.52583(7) 0.0167(2) Uani 1 1 d . . . . .
N10 N 0.69359(6) 0.83400(8) 0.51392(7) 0.0164(2) Uani 1 1 d . . . . .
N8 N 0.56055(5) 0.81099(8) 0.37703(6) 0.0148(2) Uani 1 1 d . . . . .
N2 N 0.79281(6) 0.19864(8) 0.41056(7) 0.0165(2) Uani 1 1 d . . . . .
N5 N 0.97010(6) 0.19270(8) 0.33235(7) 0.0177(2) Uani 1 1 d . . . . .
N1 N 0.76735(5) 0.15588(8) 0.29458(7) 0.0160(2) Uani 1 1 d . . . . .
N3 N 0.86228(6) 0.35178(8) 0.35594(7) 0.0203(3) Uani 1 1 d . . . . .
N12 N 0.67087(5) 0.70090(8) 0.36671(7) 0.0151(2) Uani 1 1 d . . . . .
N4 N 0.92146(6) 0.27803(8) 0.44891(7) 0.0178(2) Uani 1 1 d . . . . .
C27 C 0.51765(6) 0.82470(9) 0.41616(8) 0.0146(3) Uani 1 1 d . . . . .
C43 C 0.63349(7) 0.63491(9) 0.34605(8) 0.0162(3) Uani 1 1 d . . . . .
C35 C 0.74377(7) 0.78180(9) 0.53608(8) 0.0167(3) Uani 1 1 d . . . . .
C45 C 0.54935(7) 0.54804(9) 0.37813(8) 0.0187(3) Uani 1 1 d . . . . .
H45 H 0.536114 0.538639 0.323530 0.022 Uiso 1 1 calc R . . . .
C51 C 0.61015(7) 0.65148(9) 0.56705(8) 0.0164(3) Uani 1 1 d . . . . .
H51A H 0.564138 0.644343 0.562970 0.020 Uiso 1 1 calc R . . . .
H51B H 0.628709 0.593783 0.565571 0.020 Uiso 1 1 calc R . . . .
C17 C 0.97179(7) 0.11358(9) 0.35689(8) 0.0172(3) Uani 1 1 d . . . . .
C9 C 0.90040(7) 0.35398(9) 0.42474(9) 0.0200(3) Uani 1 1 d . . . . .
C22 C 0.90616(7) -0.00150(9) 0.38924(8) 0.0182(3) Uani 1 1 d . . . . .
H22 H 0.946028 -0.022207 0.423285 0.022 Uiso 1 1 calc R . . . .
C6 C 0.78577(7) 0.23176(10) 0.48232(8) 0.0191(3) Uani 1 1 d . . . . .
H6 H 0.829597 0.247562 0.509684 0.023 Uiso 1 1 calc R . . . .
C1 C 0.74583(7) 0.17795(9) 0.35388(8) 0.0165(3) Uani 1 1 d . . . . .
C40 C 0.69952(7) 0.92685(9) 0.52503(8) 0.0195(3) Uani 1 1 d . . . . .
H40 H 0.740265 0.946103 0.513878 0.023 Uiso 1 1 calc R . . . .
C29 C 0.50273(7) 0.80247(10) 0.54359(8) 0.0187(3) Uani 1 1 d . . . . .
H29 H 0.526894 0.766206 0.584927 0.022 Uiso 1 1 calc R . . . .
C28 C 0.45318(7) 0.86414(10) 0.38648(8) 0.0203(3) Uani 1 1 d . . . . .
H28A H 0.421653 0.818649 0.371887 0.030 Uiso 1 1 calc GR . . . .
H28B H 0.454315 0.899744 0.343415 0.030 Uiso 1 1 calc GR . . . .
H28C H 0.441754 0.899602 0.424882 0.030 Uiso 1 1 calc GR . . . .
C32 C 0.55019(7) 0.82150(10) 0.29671(8) 0.0185(3) Uani 1 1 d . . . . .
H32 H 0.588755 0.796846 0.283763 0.022 Uiso 1 1 calc R . . . .
C48 C 0.71624(7) 0.73087(10) 0.32502(8) 0.0195(3) Uani 1 1 d . . . . .
H48 H 0.696705 0.723996 0.271092 0.023 Uiso 1 1 calc R . . . .
C14 C 0.96492(7) 0.26451(10) 0.52114(9) 0.0212(3) Uani 1 1 d . . . . .
H14 H 0.954057 0.306257 0.557060 0.025 Uiso 1 1 calc R . . . .
C3 C 0.72747(7) 0.12707(10) 0.22368(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.757223 0.119662 0.190341 0.024 Uiso 1 1 calc R . . . .
C37 C 0.77666(7) 0.63167(10) 0.54429(9) 0.0217(3) Uani 1 1 d . . . . .
H37 H 0.815318 0.649620 0.527568 0.026 Uiso 1 1 calc R . . . .
C30 C 0.43627(7) 0.76332(10) 0.52304(9) 0.0237(3) Uani 1 1 d . . . . .
H30A H 0.406703 0.804582 0.493836 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.422490 0.749104 0.568197 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.437070 0.711201 0.493924 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.85279(7) -0.00541(10) 0.42973(9) 0.0220(3) Uani 1 1 d . . . . .
H24A H 0.863190 0.031359 0.473582 0.033 Uiso 1 1 calc GR . . . .
H24B H 0.847479 -0.064543 0.444850 0.033 Uiso 1 1 calc GR . . . .
H24C H 0.813336 0.014436 0.396846 0.033 Uiso 1 1 calc GR . . . .
C36 C 0.81010(7) 0.81402(11) 0.56830(9) 0.0259(3) Uani 1 1 d . . . . .
H36A H 0.840721 0.777364 0.551663 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.818493 0.812704 0.622383 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.814090 0.872902 0.551738 0.039 Uiso 1 1 calc GR . . . .
C52 C 0.64014(7) 0.69361(11) 0.64193(8) 0.0222(3) Uani 1 1 d . . . . .
H52A H 0.684096 0.709361 0.643173 0.033 Uiso 1 1 calc GR . . . .
H52B H 0.639302 0.653183 0.681988 0.033 Uiso 1 1 calc GR . . . .
H52C H 0.616106 0.745076 0.648234 0.033 Uiso 1 1 calc GR . . . .
C19 C 1.02557(7) 0.23705(10) 0.31831(9) 0.0220(3) Uani 1 1 d . . . . .
H19 H 1.062856 0.223014 0.359396 0.026 Uiso 1 1 calc R . . . .
C21 C 1.01499(8) 0.33346(11) 0.31814(10) 0.0283(4) Uani 1 1 d . . . . .
H21A H 0.979811 0.348830 0.276752 0.042 Uiso 1 1 calc GR . . . .
H21B H 1.053541 0.362970 0.312834 0.042 Uiso 1 1 calc GR . . . .
H21C H 1.004797 0.350619 0.364740 0.042 Uiso 1 1 calc GR . . . .
C46 C 0.49118(7) 0.57289(10) 0.40572(9) 0.0239(3) Uani 1 1 d . . . . .
H46A H 0.503220 0.581840 0.459314 0.036 Uiso 1 1 calc GR . . . .
H46B H 0.459616 0.527009 0.394279 0.036 Uiso 1 1 calc GR . . . .
H46C H 0.473165 0.625869 0.381373 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.50246(8) 0.89225(11) 0.57652(9) 0.0257(3) Uani 1 1 d . . . . .
H31A H 0.546154 0.912259 0.594223 0.039 Uiso 1 1 calc GR . . . .
H31B H 0.481548 0.890459 0.617890 0.039 Uiso 1 1 calc GR . . . .
H31C H 0.479495 0.931519 0.538529 0.039 Uiso 1 1 calc GR . . . .
C49 C 0.72984(8) 0.82533(10) 0.34081(9) 0.0246(3) Uani 1 1 d . . . . .
H49A H 0.690023 0.857567 0.328799 0.037 Uiso 1 1 calc GR . . . .
H49B H 0.758110 0.846327 0.310557 0.037 Uiso 1 1 calc GR . . . .
H49C H 0.750149 0.833003 0.393246 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.67776(8) 0.19173(12) 0.18405(9) 0.0292(4) Uani 1 1 d . . . . .
H5A H 0.642443 0.193553 0.208669 0.044 Uiso 1 1 calc GR . . . .
H5B H 0.662040 0.174263 0.132434 0.044 Uiso 1 1 calc GR . . . .
H5C H 0.697072 0.248633 0.185755 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.87490(8) 0.14310(12) 0.17557(9) 0.0289(4) Uani 1 1 d . . . . .
H26A H 0.868457 0.153186 0.122335 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.847884 0.095664 0.184047 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.919405 0.128628 0.196409 0.043 Uiso 1 1 calc GR . . . .
C44 C 0.63081(8) 0.58308(11) 0.27652(9) 0.0259(3) Uani 1 1 d . . . . .
H44A H 0.633097 0.521945 0.288701 0.039 Uiso 1 1 calc GR . . . .
H44B H 0.666601 0.598703 0.255301 0.039 Uiso 1 1 calc GR . . . .
H44C H 0.591001 0.595074 0.240579 0.039 Uiso 1 1 calc GR . . . .
C47 C 0.57790(8) 0.46483(10) 0.41440(10) 0.0277(4) Uani 1 1 d . . . . .
H47A H 0.614836 0.449230 0.395276 0.042 Uiso 1 1 calc GR . . . .
H47B H 0.546221 0.419077 0.403145 0.042 Uiso 1 1 calc GR . . . .
H47C H 0.590965 0.472809 0.468059 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.54808(8) 0.91535(11) 0.27173(9) 0.0269(3) Uani 1 1 d . . . . .
H34A H 0.508954 0.942056 0.278512 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.549261 0.917896 0.219410 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.584684 0.946017 0.301313 0.040 Uiso 1 1 calc GR . . . .
C42 C 0.64510(8) 0.97161(10) 0.47244(10) 0.0286(4) Uani 1 1 d . . . . .
H42A H 0.647032 0.959365 0.421322 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.648353 1.033519 0.481043 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.604785 0.950839 0.480992 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.69854(8) 0.03850(11) 0.22816(10) 0.0278(4) Uani 1 1 d . . . . .
H4A H 0.731509 -0.001033 0.253619 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.680406 0.017312 0.178128 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.665156 0.042485 0.255604 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.67645(7) 0.18218(12) 0.35508(9) 0.0263(3) Uani 1 1 d . . . . .
H2A H 0.671669 0.171813 0.405470 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.653009 0.138505 0.321849 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.659724 0.238981 0.338688 0.039 Uiso 1 1 calc GR . . . .
C8 C 0.74707(8) 0.31423(11) 0.47870(10) 0.0292(4) Uani 1 1 d . . . . .
H8A H 0.761549 0.355721 0.446661 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.752745 0.338268 0.528484 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.702146 0.301517 0.458641 0.044 Uiso 1 1 calc GR . . . .
C25 C 0.85753(7) 0.22465(10) 0.21321(9) 0.0224(3) Uani 1 1 d . . . . .
H25A H 0.813585 0.241191 0.188963 0.027 Uiso 1 1 calc R . . . .
H25B H 0.885776 0.271693 0.205207 0.027 Uiso 1 1 calc R . . . .
C18 C 1.03036(7) 0.05807(11) 0.37391(10) 0.0256(3) Uani 1 1 d . . . . .
H18A H 1.038002 0.037847 0.425100 0.038 Uiso 1 1 calc GR . . . .
H18B H 1.066874 0.091508 0.367333 0.038 Uiso 1 1 calc GR . . . .
H18C H 1.024215 0.008832 0.340338 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.49458(8) 0.76989(12) 0.25157(9) 0.0282(4) Uani 1 1 d . . . . .
H33A H 0.496333 0.711276 0.270748 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.497149 0.768622 0.199663 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.454633 0.796707 0.255395 0.042 Uiso 1 1 calc GR . . . .
C39 C 0.75091(8) 0.55038(10) 0.50322(10) 0.0284(4) Uani 1 1 d . . . . .
H39A H 0.712726 0.532117 0.518650 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.783000 0.505156 0.514631 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.740398 0.561452 0.449900 0.043 Uiso 1 1 calc GR . . . .
C10 C 0.91619(8) 0.43607(10) 0.46848(10) 0.0299(4) Uani 1 1 d . . . . .
H10A H 0.928507 0.480162 0.437032 0.045 Uiso 1 1 calc GR . . . .
H10B H 0.951303 0.425697 0.511337 0.045 Uiso 1 1 calc GR . . . .
H10C H 0.878975 0.455457 0.485392 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.95668(8) 0.17433(10) 0.54839(9) 0.0264(3) Uani 1 1 d . . . . .
H15A H 0.913392 0.167371 0.554829 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.986871 0.164880 0.595794 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.964456 0.132646 0.512112 0.040 Uiso 1 1 calc GR . . . .
C7 C 0.76403(8) 0.16309(11) 0.53002(9) 0.0256(3) Uani 1 1 d . . . . .
H7A H 0.719348 0.149488 0.509337 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.769183 0.184577 0.580580 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.789682 0.111336 0.530628 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.89107(8) -0.05959(11) 0.32139(10) 0.0280(4) Uani 1 1 d . . . . .
H23A H 0.851333 -0.041089 0.288256 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.886744 -0.118788 0.336961 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.925455 -0.056164 0.295390 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.76503(8) 0.40359(11) 0.27476(10) 0.0312(4) Uani 1 1 d . . . . .
H13A H 0.770135 0.364572 0.235279 0.047 Uiso 1 1 calc GR . . . .
H13B H 0.742239 0.454985 0.252958 0.047 Uiso 1 1 calc GR . . . .
H13C H 0.740923 0.374949 0.306308 0.047 Uiso 1 1 calc GR . . . .
C20 C 1.04075(8) 0.20951(12) 0.24547(10) 0.0308(4) Uani 1 1 d . . . . .
H20A H 1.046711 0.147317 0.245536 0.046 Uiso 1 1 calc GR . . . .
H20B H 1.079621 0.237985 0.239913 0.046 Uiso 1 1 calc GR . . . .
H20C H 1.005641 0.225578 0.204237 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.82987(8) 0.42883(10) 0.32086(10) 0.0267(4) Uani 1 1 d . . . . .
H11 H 0.823949 0.469149 0.360488 0.032 Uiso 1 1 calc R . . . .
C41 C 0.69998(9) 0.95074(11) 0.60485(9) 0.0322(4) Uani 1 1 d . . . . .
H41A H 0.660019 0.932808 0.616241 0.048 Uiso 1 1 calc GR . . . .
H41B H 0.704824 1.012865 0.611098 0.048 Uiso 1 1 calc GR . . . .
H41C H 0.735385 0.921874 0.638378 0.048 Uiso 1 1 calc GR . . . .
C50 C 0.77788(8) 0.67947(12) 0.34365(11) 0.0340(4) Uani 1 1 d . . . . .
H50A H 0.797498 0.685165 0.396476 0.051 Uiso 1 1 calc GR . . . .
H50B H 0.806943 0.701300 0.314730 0.051 Uiso 1 1 calc GR . . . .
H50C H 0.768704 0.619012 0.331680 0.051 Uiso 1 1 calc GR . . . .
C16 C 1.03416(8) 0.27858(14) 0.51799(10) 0.0357(4) Uani 1 1 d . . . . .
H16A H 1.045676 0.237697 0.483332 0.053 Uiso 1 1 calc GR . . . .
H16B H 1.061613 0.269958 0.567289 0.053 Uiso 1 1 calc GR . . . .
H16C H 1.039449 0.337080 0.501344 0.053 Uiso 1 1 calc GR . . . .
C38 C 0.79581(8) 0.61355(12) 0.62756(9) 0.0306(4) Uani 1 1 d . . . . .
H38A H 0.812185 0.666108 0.653962 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.828716 0.569310 0.637371 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.758753 0.593666 0.644539 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.86827(9) 0.47406(12) 0.27300(12) 0.0418(5) Uani 1 1 d . . . . .
H12A H 0.910041 0.489315 0.303393 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.846027 0.526104 0.251860 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.873390 0.435798 0.233031 0.063 Uiso 1 1 calc GR . . . .


_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
Zr2 N7 2.2552(13) . ?
Zr2 N11 2.2278(13) . ?
Zr2 N9 2.3221(14) . ?
Zr2 N10 2.2422(13) . ?
Zr2 N8 2.2956(12) . ?
Zr2 N12 2.3468(13) . ?
Zr2 C27 2.7387(15) . ?
Zr2 C43 2.7302(16) . ?
Zr2 C35 2.7238(16) . ?
Zr2 C51 2.3154(15) . ?
Zr1 N6 2.2265(13) . ?
Zr1 N2 2.2856(13) . ?
Zr1 N5 2.3278(14) . ?
Zr1 N1 2.2600(13) . ?
Zr1 N3 2.2282(15) . ?
Zr1 N4 2.3678(14) . ?
Zr1 C17 2.7229(16) . ?
Zr1 C9 2.7495(17) . ?
Zr1 C1 2.7137(16) . ?
Zr1 C25 2.3207(17) . ?
N7 C27 1.3407(18) . ?
N7 C29 1.4666(18) . ?
N11 C43 1.3484(18) . ?
N11 C45 1.4639(18) . ?
N6 C17 1.3481(19) . ?
N6 C22 1.4635(18) . ?
N9 C35 1.3181(19) . ?
N9 C37 1.4657(18) . ?
N10 C35 1.3461(19) . ?
N10 C40 1.4664(19) . ?
N8 C27 1.3251(18) . ?
N8 C32 1.4673(18) . ?
N2 C6 1.4719(19) . ?
N2 C1 1.3253(19) . ?
N5 C17 1.3149(19) . ?
N5 C19 1.4637(19) . ?
N1 C1 1.3385(19) . ?
N1 C3 1.4699(19) . ?
N3 C9 1.353(2) . ?
N3 C11 1.4683(19) . ?
N12 C43 1.3128(19) . ?
N12 C48 1.4639(18) . ?
N4 C9 1.3127(19) . ?
N4 C14 1.467(2) . ?
C27 C28 1.511(2) . ?
C43 C44 1.515(2) . ?
C35 C36 1.511(2) . ?
C45 H45 1.0000 . ?
C45 C46 1.519(2) . ?
C45 C47 1.528(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.541(2) . ?
C17 C18 1.510(2) . ?
C9 C10 1.515(2) . ?
C22 H22 1.0000 . ?
C22 C24 1.522(2) . ?
C22 C23 1.527(2) . ?
C6 H6 1.0000 . ?
C6 C8 1.531(2) . ?
C6 C7 1.534(2) . ?
C1 C2 1.512(2) . ?
C40 H40 1.0000 . ?
C40 C42 1.518(2) . ?
C40 C41 1.528(2) . ?
C29 H29 1.0000 . ?
C29 C30 1.531(2) . ?
C29 C31 1.531(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C34 1.535(2) . ?
C32 C33 1.530(2) . ?
C48 H48 1.0000 . ?
C48 C49 1.520(2) . ?
C48 C50 1.529(2) . ?
C14 H14 1.0000 . ?
C14 C15 1.522(2) . ?
C14 C16 1.533(2) . ?
C3 H3 1.0000 . ?
C3 C5 1.536(2) . ?
C3 C4 1.529(2) . ?
C37 H37 1.0000 . ?
C37 C39 1.520(2) . ?
C37 C38 1.534(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C19 H19 1.0000 . ?
C19 C21 1.523(2) . ?
C19 C20 1.528(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.542(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.520(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.526(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N7 Zr2 N9 140.56(5) . . ?
N7 Zr2 N8 57.67(4) . . ?
N7 Zr2 N12 137.50(4) . . ?
N7 Zr2 C27 29.14(4) . . ?
N7 Zr2 C43 127.25(4) . . ?
N7 Zr2 C35 120.69(5) . . ?
N7 Zr2 C51 81.14(5) . . ?
N11 Zr2 N7 109.93(5) . . ?
N11 Zr2 N9 104.31(5) . . ?
N11 Zr2 N10 151.86(4) . . ?
N11 Zr2 N8 86.64(5) . . ?
N11 Zr2 N12 58.07(4) . . ?
N11 Zr2 C27 96.33(5) . . ?
N11 Zr2 C43 29.39(4) . . ?
N11 Zr2 C35 129.29(4) . . ?
N11 Zr2 C51 90.77(5) . . ?
N9 Zr2 N12 77.96(5) . . ?
N9 Zr2 C27 158.33(4) . . ?
N9 Zr2 C43 92.13(5) . . ?
N9 Zr2 C35 28.91(4) . . ?
N10 Zr2 N7 95.25(5) . . ?
N10 Zr2 N9 58.31(5) . . ?
N10 Zr2 N8 96.92(5) . . ?
N10 Zr2 N12 94.90(5) . . ?
N10 Zr2 C27 100.11(5) . . ?
N10 Zr2 C43 123.44(5) . . ?
N10 Zr2 C35 29.47(4) . . ?
N10 Zr2 C51 105.78(5) . . ?
N8 Zr2 N9 144.87(4) . . ?
N8 Zr2 N12 80.17(5) . . ?
N8 Zr2 C27 28.84(4) . . ?
N8 Zr2 C43 81.28(5) . . ?
N8 Zr2 C35 121.98(5) . . ?
N8 Zr2 C51 134.57(5) . . ?
N12 Zr2 C27 108.36(4) . . ?
N12 Zr2 C43 28.72(4) . . ?
N12 Zr2 C35 84.54(5) . . ?
C43 Zr2 C27 103.03(4) . . ?
C35 Zr2 C27 129.58(5) . . ?
C35 Zr2 C43 108.36(5) . . ?
C51 Zr2 N9 79.39(5) . . ?
C51 Zr2 N12 134.53(5) . . ?
C51 Zr2 C27 107.21(5) . . ?
C51 Zr2 C43 115.11(5) . . ?
C51 Zr2 C35 93.98(5) . . ?
N6 Zr1 N2 98.85(5) . . ?
N6 Zr1 N5 58.31(4) . . ?
N6 Zr1 N1 97.36(5) . . ?
N6 Zr1 N3 148.51(5) . . ?
N6 Zr1 N4 92.85(5) . . ?
N6 Zr1 C17 29.49(4) . . ?
N6 Zr1 C9 120.73(5) . . ?
N6 Zr1 C1 103.88(5) . . ?
N6 Zr1 C25 103.99(5) . . ?
N2 Zr1 N5 146.51(4) . . ?
N2 Zr1 N4 79.82(5) . . ?
N2 Zr1 C17 124.24(5) . . ?
N2 Zr1 C9 82.40(5) . . ?
N2 Zr1 C1 29.17(4) . . ?
N2 Zr1 C25 134.13(5) . . ?
N5 Zr1 N4 77.55(5) . . ?
N5 Zr1 C17 28.85(4) . . ?
N5 Zr1 C9 89.16(5) . . ?
N5 Zr1 C1 161.99(4) . . ?
N1 Zr1 N2 57.96(5) . . ?
N1 Zr1 N5 141.39(5) . . ?
N1 Zr1 N4 137.56(4) . . ?
N1 Zr1 C17 122.18(5) . . ?
N1 Zr1 C9 129.25(4) . . ?
N1 Zr1 C1 29.46(4) . . ?
N1 Zr1 C25 79.85(5) . . ?
N3 Zr1 N2 87.45(5) . . ?
N3 Zr1 N5 100.74(5) . . ?
N3 Zr1 N1 111.84(5) . . ?
N3 Zr1 N4 57.72(4) . . ?
N3 Zr1 C17 125.76(5) . . ?
N3 Zr1 C9 29.23(5) . . ?
N3 Zr1 C1 96.57(4) . . ?
N3 Zr1 C25 92.90(5) . . ?
N4 Zr1 C17 83.61(5) . . ?
N4 Zr1 C9 28.50(4) . . ?
N4 Zr1 C1 108.13(5) . . ?
C17 Zr1 C9 105.59(5) . . ?
C1 Zr1 C17 133.37(5) . . ?
C1 Zr1 C9 103.86(4) . . ?
C25 Zr1 N5 78.31(5) . . ?
C25 Zr1 N4 136.88(5) . . ?
C25 Zr1 C17 91.93(5) . . ?
C25 Zr1 C9 116.93(5) . . ?
C25 Zr1 C1 105.85(5) . . ?
C27 N7 Zr2 95.85(9) . . ?
C27 N7 C29 124.86(12) . . ?
C29 N7 Zr2 137.83(9) . . ?
C43 N11 Zr2 96.43(9) . . ?
C43 N11 C45 121.70(12) . . ?
C45 N11 Zr2 141.56(9) . . ?
C17 N6 Zr1 96.11(9) . . ?
C17 N6 C22 121.44(12) . . ?
C22 N6 Zr1 142.38(9) . . ?
C35 N9 Zr2 92.71(9) . . ?
C35 N9 C37 122.84(13) . . ?
C37 N9 Zr2 144.02(10) . . ?
C35 N10 Zr2 95.51(9) . . ?
C35 N10 C40 121.17(12) . . ?
C40 N10 Zr2 143.31(10) . . ?
C27 N8 Zr2 94.47(9) . . ?
C27 N8 C32 125.42(12) . . ?
C32 N8 Zr2 136.49(9) . . ?
C6 N2 Zr1 136.63(9) . . ?
C1 N2 Zr1 93.63(9) . . ?
C1 N2 C6 125.77(12) . . ?
C17 N5 Zr1 92.49(9) . . ?
C17 N5 C19 123.28(12) . . ?
C19 N5 Zr1 143.91(10) . . ?
C1 N1 Zr1 94.41(9) . . ?
C1 N1 C3 124.94(12) . . ?
C3 N1 Zr1 138.83(9) . . ?
C9 N3 Zr1 97.27(9) . . ?
C9 N3 C11 121.61(13) . . ?
C11 N3 Zr1 140.75(11) . . ?
C43 N12 Zr2 92.08(9) . . ?
C43 N12 C48 122.81(12) . . ?
C48 N12 Zr2 144.95(10) . . ?
C9 N4 Zr1 92.12(10) . . ?
C9 N4 C14 122.86(13) . . ?
C14 N4 Zr1 145.01(10) . . ?
N7 C27 Zr2 55.00(7) . . ?
N7 C27 C28 124.12(13) . . ?
N8 C27 Zr2 56.68(7) . . ?
N8 C27 N7 110.85(12) . . ?
N8 C27 C28 125.03(13) . . ?
C28 C27 Zr2 171.26(10) . . ?
N11 C43 Zr2 54.18(7) . . ?
N11 C43 C44 122.10(13) . . ?
N12 C43 Zr2 59.20(7) . . ?
N12 C43 N11 113.27(12) . . ?
N12 C43 C44 124.61(13) . . ?
C44 C43 Zr2 174.09(11) . . ?
N9 C35 Zr2 58.38(7) . . ?
N9 C35 N10 113.24(13) . . ?
N9 C35 C36 123.52(13) . . ?
N10 C35 Zr2 55.02(7) . . ?
N10 C35 C36 123.23(13) . . ?
C36 C35 Zr2 175.06(11) . . ?
N11 C45 H45 108.4 . . ?
N11 C45 C46 109.57(12) . . ?
N11 C45 C47 111.49(12) . . ?
C46 C45 H45 108.4 . . ?
C46 C45 C47 110.61(13) . . ?
C47 C45 H45 108.4 . . ?
Zr2 C51 H51A 108.9 . . ?
Zr2 C51 H51B 108.9 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 Zr2 113.20(10) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
N6 C17 Zr1 54.40(7) . . ?
N6 C17 C18 122.45(13) . . ?
N5 C17 Zr1 58.66(8) . . ?
N5 C17 N6 112.99(12) . . ?
N5 C17 C18 124.52(14) . . ?
C18 C17 Zr1 174.69(11) . . ?
N3 C9 Zr1 53.50(8) . . ?
N3 C9 C10 122.81(14) . . ?
N4 C9 Zr1 59.38(8) . . ?
N4 C9 N3 112.87(13) . . ?
N4 C9 C10 124.31(15) . . ?
C10 C9 Zr1 176.15(12) . . ?
N6 C22 H22 108.6 . . ?
N6 C22 C24 109.94(12) . . ?
N6 C22 C23 110.89(13) . . ?
C24 C22 H22 108.6 . . ?
C24 C22 C23 110.06(13) . . ?
C23 C22 H22 108.6 . . ?
N2 C6 H6 105.2 . . ?
N2 C6 C8 115.28(13) . . ?
N2 C6 C7 112.90(12) . . ?
C8 C6 H6 105.2 . . ?
C8 C6 C7 112.01(13) . . ?
C7 C6 H6 105.2 . . ?
N2 C1 Zr1 57.20(8) . . ?
N2 C1 N1 111.55(13) . . ?
N2 C1 C2 124.22(14) . . ?
N1 C1 Zr1 56.13(7) . . ?
N1 C1 C2 124.19(13) . . ?
C2 C1 Zr1 165.76(11) . . ?
N10 C40 H40 108.7 . . ?
N10 C40 C42 109.57(12) . . ?
N10 C40 C41 111.04(13) . . ?
C42 C40 H40 108.7 . . ?
C42 C40 C41 110.02(14) . . ?
C41 C40 H40 108.7 . . ?
N7 C29 H29 105.1 . . ?
N7 C29 C30 115.66(13) . . ?
N7 C29 C31 112.59(12) . . ?
C30 C29 H29 105.1 . . ?
C31 C29 H29 105.1 . . ?
C31 C29 C30 112.02(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C32 H32 105.2 . . ?
N8 C32 C34 113.68(13) . . ?
N8 C32 C33 114.51(12) . . ?
C34 C32 H32 105.2 . . ?
C33 C32 H32 105.2 . . ?
C33 C32 C34 111.88(13) . . ?
N12 C48 H48 108.4 . . ?
N12 C48 C49 109.41(12) . . ?
N12 C48 C50 111.86(13) . . ?
C49 C48 H48 108.4 . . ?
C49 C48 C50 110.20(14) . . ?
C50 C48 H48 108.4 . . ?
N4 C14 H14 108.5 . . ?
N4 C14 C15 109.76(12) . . ?
N4 C14 C16 111.86(13) . . ?
C15 C14 H14 108.5 . . ?
C15 C14 C16 109.72(14) . . ?
C16 C14 H14 108.5 . . ?
N1 C3 H3 105.1 . . ?
N1 C3 C5 115.54(13) . . ?
N1 C3 C4 113.06(13) . . ?
C5 C3 H3 105.1 . . ?
C4 C3 H3 105.1 . . ?
C4 C3 C5 111.68(13) . . ?
N9 C37 H37 108.4 . . ?
N9 C37 C39 109.58(12) . . ?
N9 C37 C38 112.46(13) . . ?
C39 C37 H37 108.4 . . ?
C39 C37 C38 109.59(14) . . ?
C38 C37 H37 108.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N5 C19 H19 108.3 . . ?
N5 C19 C21 109.78(12) . . ?
N5 C19 C20 112.34(14) . . ?
C21 C19 H19 108.3 . . ?
C21 C19 C20 109.86(13) . . ?
C20 C19 H19 108.3 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
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 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Zr1 C25 H25A 108.7 . . ?
Zr1 C25 H25B 108.7 . . ?
C26 C25 Zr1 114.41(10) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C11 C13 108.88(13) . . ?
N3 C11 H11 108.6 . . ?
N3 C11 C12 111.62(14) . . ?
C13 C11 H11 108.6 . . ?
C13 C11 C12 110.49(16) . . ?
C12 C11 H11 108.6 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr2 N7 C27 N8 -10.22(12) . . . . ?
Zr2 N7 C27 C28 169.44(12) . . . . ?
Zr2 N7 C29 C30 -111.03(15) . . . . ?
Zr2 N7 C29 C31 118.40(14) . . . . ?
Zr2 N11 C43 N12 3.87(13) . . . . ?
Zr2 N11 C43 C44 -174.47(12) . . . . ?
Zr2 N11 C45 C46 25.3(2) . . . . ?
Zr2 N11 C45 C47 -97.50(17) . . . . ?
Zr2 N9 C35 N10 4.46(12) . . . . ?
Zr2 N9 C35 C36 -174.59(13) . . . . ?
Zr2 N9 C37 C39 9.2(2) . . . . ?
Zr2 N9 C37 C38 -112.98(17) . . . . ?
Zr2 N10 C35 N9 -4.64(13) . . . . ?
Zr2 N10 C35 C36 174.42(13) . . . . ?
Zr2 N10 C40 C42 -18.9(2) . . . . ?
Zr2 N10 C40 C41 102.85(17) . . . . ?
Zr2 N8 C27 N7 10.01(12) . . . . ?
Zr2 N8 C27 C28 -169.64(12) . . . . ?
Zr2 N8 C32 C34 -132.59(12) . . . . ?
Zr2 N8 C32 C33 97.08(16) . . . . ?
Zr2 N12 C43 N11 -3.66(12) . . . . ?
Zr2 N12 C43 C44 174.64(13) . . . . ?
Zr2 N12 C48 C49 -18.8(2) . . . . ?
Zr2 N12 C48 C50 103.60(18) . . . . ?
Zr1 N6 C17 N5 -2.96(13) . . . . ?
Zr1 N6 C17 C18 174.84(13) . . . . ?
Zr1 N6 C22 C24 -28.5(2) . . . . ?
Zr1 N6 C22 C23 93.42(17) . . . . ?
Zr1 N2 C6 C8 93.52(16) . . . . ?
Zr1 N2 C6 C7 -135.99(12) . . . . ?
Zr1 N2 C1 N1 14.70(12) . . . . ?
Zr1 N2 C1 C2 -162.99(13) . . . . ?
Zr1 N5 C17 N6 2.82(12) . . . . ?
Zr1 N5 C17 C18 -174.93(13) . . . . ?
Zr1 N5 C19 C21 12.1(2) . . . . ?
Zr1 N5 C19 C20 -110.42(17) . . . . ?
Zr1 N1 C1 N2 -14.88(12) . . . . ?
Zr1 N1 C1 C2 162.80(13) . . . . ?
Zr1 N1 C3 C5 -99.48(16) . . . . ?
Zr1 N1 C3 C4 130.10(13) . . . . ?
Zr1 N3 C9 N4 0.98(13) . . . . ?
Zr1 N3 C9 C10 -178.66(13) . . . . ?
Zr1 N3 C11 C13 26.9(2) . . . . ?
Zr1 N3 C11 C12 -95.31(19) . . . . ?
Zr1 N4 C9 N3 -0.92(13) . . . . ?
Zr1 N4 C9 C10 178.72(14) . . . . ?
Zr1 N4 C14 C15 -27.6(2) . . . . ?
Zr1 N4 C14 C16 94.38(19) . . . . ?
C27 N7 C29 C30 51.59(19) . . . . ?
C27 N7 C29 C31 -78.98(18) . . . . ?
C27 N8 C32 C34 74.74(18) . . . . ?
C27 N8 C32 C33 -55.59(19) . . . . ?
C43 N11 C45 C46 -146.57(13) . . . . ?
C43 N11 C45 C47 90.65(16) . . . . ?
C43 N12 C48 C49 154.88(13) . . . . ?
C43 N12 C48 C50 -82.71(18) . . . . ?
C35 N9 C37 C39 -160.81(14) . . . . ?
C35 N9 C37 C38 77.05(18) . . . . ?
C35 N10 C40 C42 159.68(14) . . . . ?
C35 N10 C40 C41 -78.59(17) . . . . ?
C45 N11 C43 Zr2 174.91(15) . . . . ?
C45 N11 C43 N12 178.79(12) . . . . ?
C45 N11 C43 C44 0.4(2) . . . . ?
C17 N6 C22 C24 155.50(13) . . . . ?
C17 N6 C22 C23 -82.56(17) . . . . ?
C17 N5 C19 C21 -159.37(14) . . . . ?
C17 N5 C19 C20 78.08(18) . . . . ?
C9 N3 C11 C13 -144.16(15) . . . . ?
C9 N3 C11 C12 93.60(19) . . . . ?
C9 N4 C14 C15 153.73(14) . . . . ?
C9 N4 C14 C16 -84.25(18) . . . . ?
C22 N6 C17 Zr1 177.53(15) . . . . ?
C22 N6 C17 N5 174.57(13) . . . . ?
C22 N6 C17 C18 -7.6(2) . . . . ?
C6 N2 C1 Zr1 160.64(16) . . . . ?
C6 N2 C1 N1 175.34(13) . . . . ?
C6 N2 C1 C2 -2.3(2) . . . . ?
C1 N2 C6 C8 -57.68(19) . . . . ?
C1 N2 C6 C7 72.81(19) . . . . ?
C1 N1 C3 C5 60.77(19) . . . . ?
C1 N1 C3 C4 -69.64(18) . . . . ?
C40 N10 C35 Zr2 -179.13(15) . . . . ?
C40 N10 C35 N9 176.22(13) . . . . ?
C40 N10 C35 C36 -4.7(2) . . . . ?
C29 N7 C27 Zr2 -168.37(16) . . . . ?
C29 N7 C27 N8 -178.59(13) . . . . ?
C29 N7 C27 C28 1.1(2) . . . . ?
C32 N8 C27 Zr2 161.51(15) . . . . ?
C32 N8 C27 N7 171.53(13) . . . . ?
C32 N8 C27 C28 -8.1(2) . . . . ?
C48 N12 C43 Zr2 -176.38(14) . . . . ?
C48 N12 C43 N11 179.96(12) . . . . ?
C48 N12 C43 C44 -1.7(2) . . . . ?
C14 N4 C9 Zr1 179.21(15) . . . . ?
C14 N4 C9 N3 178.30(13) . . . . ?
C14 N4 C9 C10 -2.1(2) . . . . ?
C3 N1 C1 Zr1 -167.11(16) . . . . ?
C3 N1 C1 N2 178.01(13) . . . . ?
C3 N1 C1 C2 -4.3(2) . . . . ?
C37 N9 C35 Zr2 174.12(15) . . . . ?
C37 N9 C35 N10 178.59(13) . . . . ?
C37 N9 C35 C36 -0.5(2) . . . . ?
C19 N5 C17 Zr1 175.00(16) . . . . ?
C19 N5 C17 N6 177.82(13) . . . . ?
C19 N5 C17 C18 0.1(2) . . . . ?
C11 N3 C9 Zr1 174.33(16) . . . . ?
C11 N3 C9 N4 175.31(13) . . . . ?
C11 N3 C9 C10 -4.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_HfAmid3Et
_database_code_depnum_ccdc_archive 'CCDC 1850480'
_audit_update_record             
;
2018-07-09 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H56 Hf N6'
_chemical_formula_sum            'C26 H56 Hf N6'
_chemical_formula_weight         631.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.658(7)
_cell_length_b                   15.566(5)
_cell_length_c                   18.594(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.681(4)
_cell_angle_gamma                90
_cell_volume                     6091(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.80
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.405
_shelx_estimated_absorpt_T_min   0.336
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1575 before and 0.0487 after correction. The Ratio of minimum to maximum transmission is 0.6503. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2608
_exptl_crystal_size_max          0.404
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.834
_diffrn_reflns_theta_min         1.627
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13169
_reflns_number_total             14157
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         14157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0166P)²+6.9708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0475
_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.a Ternary CH refined with riding coordinates:
 C11(H11), C6(H6), C22(H22), C48(H48), C3(H3), C14(H14), C19(H19), C45(H45),
 C40(H40), C32(H32), C29(H29), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C51(H51A,H51B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C50(H50A,H50B,H50C), C26(H26A,H26B,H26C), C31(H31A,H31B,
 H31C), C7(H7A,H7B,H7C), C34(H34A,H34B,H34C), C16(H16A,H16B,H16C), C46(H46A,
 H46B,H46C), C49(H49A,H49B,H49C), C47(H47A,H47B,H47C), C36(H36A,H36B,H36C),
 C33(H33A,H33B,H33C), C23(H23A,H23B,H23C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C),
  C44(H44A,H44B,H44C), C4(H4A,H4B,H4C), C30(H30A,H30B,H30C), C10(H10A,H10B,
 H10C), C39(H39A,H39B,H39C), C52(H52A,H52B,H52C), C24(H24A,H24B,H24C), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C),
 C41(H41A,H41B,H41C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.37517(2) 0.72903(2) 0.53349(2) 0.00838(3) Uani 1 1 d . . . . .
Hf2 Hf 0.13463(2) 0.21119(2) 0.66095(2) 0.01093(3) Uani 1 1 d . . . . .
N4 N 0.32934(8) 0.70110(11) 0.63254(9) 0.0107(3) Uani 1 1 d . . . . .
N5 N 0.27085(8) 0.69999(11) 0.47532(10) 0.0126(3) Uani 1 1 d . . . . .
N12 N 0.08460(8) 0.08804(11) 0.63220(9) 0.0116(3) Uani 1 1 d . . . . .
N3 N 0.40480(8) 0.61787(11) 0.60715(9) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.43945(8) 0.80941(11) 0.62370(9) 0.0109(3) Uani 1 1 d . . . . .
N1 N 0.46154(8) 0.79621(11) 0.51523(9) 0.0115(3) Uani 1 1 d . . . . .
N6 N 0.30768(8) 0.83359(11) 0.48663(9) 0.0120(3) Uani 1 1 d . . . . .
N7 N 0.23205(8) 0.15703(11) 0.70530(9) 0.0124(3) Uani 1 1 d . . . . .
N8 N 0.20642(8) 0.19955(11) 0.58944(10) 0.0127(3) Uani 1 1 d . . . . .
N10 N 0.07840(8) 0.27739(11) 0.55146(10) 0.0137(4) Uani 1 1 d . . . . .
N9 N 0.13773(8) 0.35125(11) 0.64472(10) 0.0153(4) Uani 1 1 d . . . . .
N11 N 0.02987(8) 0.19422(12) 0.66647(10) 0.0142(4) Uani 1 1 d . . . . .
C9 C 0.36659(9) 0.63493(13) 0.65319(11) 0.0114(4) Uani 1 1 d . . . . .
C11 C 0.45085(10) 0.54782(13) 0.62116(12) 0.0145(4) Uani 1 1 d . . . . .
H11 H 0.464051 0.538128 0.675815 0.017 Uiso 1 1 calc R . . . .
C43 C 0.02825(10) 0.11474(14) 0.64301(11) 0.0134(4) Uani 1 1 d . . . . .
C17 C 0.25692(10) 0.78182(13) 0.46433(11) 0.0122(4) Uani 1 1 d . . . . .
C6 C 0.44966(10) 0.82025(14) 0.70405(11) 0.0142(4) Uani 1 1 d . . . . .
H6 H 0.411207 0.794991 0.716929 0.017 Uiso 1 1 calc R . . . .
C27 C 0.25346(9) 0.17746(13) 0.64566(12) 0.0130(4) Uani 1 1 d . . . . .
C1 C 0.48232(9) 0.82380(12) 0.58490(11) 0.0110(4) Uani 1 1 d . . . . .
C35 C 0.09970(10) 0.35355(14) 0.57546(13) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.54641(10) 0.86547(14) 0.61441(12) 0.0170(4) Uani 1 1 d . . . . .
H2A H 0.545174 0.900021 0.658105 0.026 Uiso 1 1 calc GR . . . .
H2B H 0.556563 0.902523 0.576172 0.026 Uiso 1 1 calc GR . . . .
H2C H 0.579015 0.820866 0.628062 0.026 Uiso 1 1 calc GR . . . .
C22 C 0.30211(10) 0.92670(13) 0.47504(12) 0.0157(4) Uani 1 1 d . . . . .
H22 H 0.261836 0.946579 0.487143 0.019 Uiso 1 1 calc R . . . .
C48 C 0.09430(10) -0.00072(13) 0.61174(12) 0.0142(4) Uani 1 1 d . . . . .
H48 H 0.054222 -0.021803 0.577826 0.017 Uiso 1 1 calc R . . . .
C3 C 0.49751(10) 0.80084(14) 0.45794(11) 0.0141(4) Uani 1 1 d . . . . .
H3 H 0.473737 0.763454 0.416912 0.017 Uiso 1 1 calc R . . . .
C14 C 0.28414(10) 0.73142(14) 0.67419(12) 0.0148(4) Uani 1 1 d . . . . .
H14 H 0.304027 0.724841 0.728201 0.018 Uiso 1 1 calc R . . . .
C19 C 0.22343(10) 0.63188(14) 0.45656(12) 0.0173(4) Uani 1 1 d . . . . .
H19 H 0.184618 0.650126 0.472891 0.021 Uiso 1 1 calc R . . . .
C5 C 0.56479(10) 0.76345(14) 0.47886(13) 0.0184(4) Uani 1 1 d . . . . .
H5A H 0.593833 0.805657 0.508048 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.578742 0.749655 0.433762 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.564853 0.711096 0.508156 0.028 Uiso 1 1 calc GR . . . .
C45 C -0.02562(10) 0.23908(15) 0.68045(13) 0.0181(4) Uani 1 1 d . . . . .
H45 H -0.063148 0.225005 0.639300 0.022 Uiso 1 1 calc R . . . .
C25 C 0.38838(10) 0.65172(13) 0.43312(11) 0.0128(4) Uani 1 1 d . . . . .
H25A H 0.434413 0.643316 0.437403 0.015 Uiso 1 1 calc R . . . .
H25B H 0.369012 0.594275 0.434298 0.015 Uiso 1 1 calc R . . . .
C13 C 0.50941(10) 0.57303(15) 0.59422(13) 0.0194(5) Uani 1 1 d . . . . .
H13A H 0.497480 0.582313 0.540586 0.029 Uiso 1 1 calc GR . . . .
H13B H 0.541053 0.526963 0.605776 0.029 Uiso 1 1 calc GR . . . .
H13C H 0.527432 0.626068 0.618958 0.029 Uiso 1 1 calc GR . . . .
C12 C 0.42217(12) 0.46449(14) 0.58454(14) 0.0230(5) Uani 1 1 d . . . . .
H12A H 0.384204 0.449910 0.602056 0.034 Uiso 1 1 calc GR . . . .
H12B H 0.453400 0.418058 0.597376 0.034 Uiso 1 1 calc GR . . . .
H12C H 0.410503 0.472016 0.530693 0.034 Uiso 1 1 calc GR . . . .
C40 C 0.03497(10) 0.26366(14) 0.47915(12) 0.0169(4) Uani 1 1 d . . . . .
H40 H 0.046085 0.305299 0.443237 0.020 Uiso 1 1 calc R . . . .
C32 C 0.21326(11) 0.23163(13) 0.51762(12) 0.0156(4) Uani 1 1 d . . . . .
H32 H 0.169313 0.247701 0.490077 0.019 Uiso 1 1 calc R . . . .
C29 C 0.27173(10) 0.12760(14) 0.77605(12) 0.0160(4) Uani 1 1 d . . . . .
H29 H 0.241877 0.120197 0.809200 0.019 Uiso 1 1 calc R . . . .
C15 C 0.27045(11) 0.82586(15) 0.65809(13) 0.0209(5) Uani 1 1 d . . . . .
H15A H 0.310482 0.858024 0.668690 0.031 Uiso 1 1 calc GR . . . .
H15B H 0.243208 0.847497 0.689309 0.031 Uiso 1 1 calc GR . . . .
H15C H 0.248803 0.833147 0.605861 0.031 Uiso 1 1 calc GR . . . .
C50 C 0.10965(12) -0.05834(15) 0.67999(13) 0.0237(5) Uani 1 1 d . . . . .
H50A H 0.149491 -0.039413 0.713185 0.036 Uiso 1 1 calc GR . . . .
H50B H 0.114121 -0.117866 0.664817 0.036 Uiso 1 1 calc GR . . . .
H50C H 0.075196 -0.054777 0.705837 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.35894(11) 0.69424(15) 0.35769(12) 0.0178(4) Uani 1 1 d . . . . .
H26A H 0.359182 0.653215 0.317773 0.027 Uiso 1 1 calc GR . . . .
H26B H 0.383881 0.745028 0.351385 0.027 Uiso 1 1 calc GR . . . .
H26C H 0.315109 0.711431 0.356073 0.027 Uiso 1 1 calc GR . . . .
C31 C 0.30074(11) 0.03866(15) 0.77168(13) 0.0232(5) Uani 1 1 d . . . . .
H31A H 0.268006 -0.000422 0.744359 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.317483 0.016416 0.821813 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.335305 0.043030 0.746073 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.45138(12) 0.91417(15) 0.72895(13) 0.0230(5) Uani 1 1 d . . . . .
H7A H 0.490508 0.941289 0.722365 0.034 Uiso 1 1 calc GR . . . .
H7B H 0.450203 0.916657 0.781273 0.034 Uiso 1 1 calc GR . . . .
H7C H 0.414529 0.944675 0.699145 0.034 Uiso 1 1 calc GR . . . .
C34 C 0.25244(12) 0.31397(15) 0.52095(14) 0.0256(5) Uani 1 1 d . . . . .
H34A H 0.238560 0.355774 0.553272 0.038 Uiso 1 1 calc GR . . . .
H34B H 0.246322 0.338115 0.471078 0.038 Uiso 1 1 calc GR . . . .
H34C H 0.297515 0.300765 0.540618 0.038 Uiso 1 1 calc GR . . . .
C16 C 0.22224(11) 0.67999(17) 0.65601(15) 0.0281(6) Uani 1 1 d . . . . .
H16A H 0.201836 0.686267 0.603303 0.042 Uiso 1 1 calc GR . . . .
H16B H 0.193689 0.701537 0.685671 0.042 Uiso 1 1 calc GR . . . .
H16C H 0.231526 0.619205 0.667400 0.042 Uiso 1 1 calc GR . . . .
C46 C -0.04075(12) 0.21155(17) 0.75371(14) 0.0262(5) Uani 1 1 d . . . . .
H46A H -0.045843 0.149010 0.754181 0.039 Uiso 1 1 calc GR . . . .
H46B H -0.080199 0.239221 0.758595 0.039 Uiso 1 1 calc GR . . . .
H46C H -0.005877 0.228852 0.795096 0.039 Uiso 1 1 calc GR . . . .
C49 C 0.14740(11) -0.00513(14) 0.57109(12) 0.0175(4) Uani 1 1 d . . . . .
H49A H 0.136398 0.030709 0.526553 0.026 Uiso 1 1 calc GR . . . .
H49B H 0.153052 -0.064746 0.556963 0.026 Uiso 1 1 calc GR . . . .
H49C H 0.186974 0.015809 0.603539 0.026 Uiso 1 1 calc GR . . . .
C47 C -0.01509(11) 0.33528(15) 0.68049(14) 0.0235(5) Uani 1 1 d . . . . .
H47A H 0.020717 0.350666 0.721504 0.035 Uiso 1 1 calc GR . . . .
H47B H -0.053488 0.364896 0.686476 0.035 Uiso 1 1 calc GR . . . .
H47C H -0.005673 0.352526 0.633530 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.08377(12) 0.43562(15) 0.53149(15) 0.0258(5) Uani 1 1 d . . . . .
H36A H 0.120999 0.454951 0.514539 0.039 Uiso 1 1 calc GR . . . .
H36B H 0.071547 0.480017 0.562842 0.039 Uiso 1 1 calc GR . . . .
H36C H 0.048421 0.425090 0.488587 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.23476(12) 0.16246(15) 0.47014(13) 0.0220(5) Uani 1 1 d . . . . .
H33A H 0.280062 0.150572 0.489655 0.033 Uiso 1 1 calc GR . . . .
H33B H 0.227691 0.182808 0.418958 0.033 Uiso 1 1 calc GR . . . .
H33C H 0.210259 0.109792 0.471445 0.033 Uiso 1 1 calc GR . . . .
C23 C 0.35768(12) 0.97138(14) 0.52674(14) 0.0229(5) Uani 1 1 d . . . . .
H23A H 0.357545 0.957735 0.578154 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.353753 1.033641 0.519219 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.397574 0.951576 0.516185 0.034 Uiso 1 1 calc GR . . . .
C18 C 0.19067(10) 0.81450(15) 0.43207(13) 0.0209(5) Uani 1 1 d . . . . .
H18A H 0.182148 0.813416 0.377917 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.186882 0.873529 0.448838 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.159880 0.777791 0.448483 0.031 Uiso 1 1 calc GR . . . .
C8 C 0.50600(12) 0.76940(16) 0.74948(13) 0.0232(5) Uani 1 1 d . . . . .
H8A H 0.504628 0.710495 0.730560 0.035 Uiso 1 1 calc GR . . . .
H8B H 0.503679 0.768293 0.801469 0.035 Uiso 1 1 calc GR . . . .
H8C H 0.545780 0.796846 0.745497 0.035 Uiso 1 1 calc GR . . . .
C44 C -0.03038(10) 0.05857(15) 0.62647(14) 0.0213(5) Uani 1 1 d . . . . .
H44A H -0.038970 0.039144 0.574925 0.032 Uiso 1 1 calc GR . . . .
H44B H -0.066784 0.091545 0.634287 0.032 Uiso 1 1 calc GR . . . .
H44C H -0.023383 0.008617 0.659489 0.032 Uiso 1 1 calc GR . . . .
C4 C 0.49651(11) 0.89021(15) 0.42393(13) 0.0205(5) Uani 1 1 d . . . . .
H4A H 0.452393 0.908193 0.404097 0.031 Uiso 1 1 calc GR . . . .
H4B H 0.518858 0.888802 0.383862 0.031 Uiso 1 1 calc GR . . . .
H4C H 0.517617 0.931037 0.461977 0.031 Uiso 1 1 calc GR . . . .
C30 C 0.32183(11) 0.19183(16) 0.81612(14) 0.0250(5) Uani 1 1 d . . . . .
H30A H 0.356782 0.194472 0.791000 0.038 Uiso 1 1 calc GR . . . .
H30B H 0.338248 0.173278 0.867459 0.038 Uiso 1 1 calc GR . . . .
H30C H 0.302475 0.248817 0.815538 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.36931(12) 0.58273(15) 0.72259(12) 0.0212(5) Uani 1 1 d . . . . .
H10A H 0.409611 0.593834 0.758405 0.032 Uiso 1 1 calc GR . . . .
H10B H 0.366184 0.521472 0.710076 0.032 Uiso 1 1 calc GR . . . .
H10C H 0.333890 0.599090 0.744186 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.23556(11) 0.40288(16) 0.72598(15) 0.0277(5) Uani 1 1 d . . . . .
H39A H 0.230358 0.364022 0.765587 0.042 Uiso 1 1 calc GR . . . .
H39B H 0.258536 0.454467 0.747703 0.042 Uiso 1 1 calc GR . . . .
H39C H 0.259684 0.373796 0.694678 0.042 Uiso 1 1 calc GR . . . .
C52 C 0.12388(11) 0.14307(17) 0.82399(13) 0.0237(5) Uani 1 1 d . . . . .
H52A H 0.079851 0.126764 0.801421 0.036 Uiso 1 1 calc GR . . . .
H52B H 0.128383 0.154779 0.876764 0.036 Uiso 1 1 calc GR . . . .
H52C H 0.152361 0.096016 0.818170 0.036 Uiso 1 1 calc GR . . . .
C24 C 0.30002(13) 0.95046(16) 0.39511(13) 0.0269(5) Uani 1 1 d . . . . .
H24A H 0.339320 0.931528 0.382519 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.295813 1.012892 0.389071 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.263584 0.922267 0.362264 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.20448(11) 0.61381(16) 0.37331(13) 0.0247(5) Uani 1 1 d . . . . .
H20A H 0.188291 0.666622 0.346778 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.171338 0.569596 0.363132 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.241682 0.593630 0.356732 0.037 Uiso 1 1 calc GR . . . .
C21 C 0.24884(11) 0.54992(15) 0.49768(14) 0.0233(5) Uani 1 1 d . . . . .
H21A H 0.287115 0.531325 0.482545 0.035 Uiso 1 1 calc GR . . . .
H21B H 0.216453 0.504815 0.485873 0.035 Uiso 1 1 calc GR . . . .
H21C H 0.259328 0.560840 0.551101 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.32281(10) 0.17862(18) 0.64386(13) 0.0248(5) Uani 1 1 d . . . . .
H28A H 0.341670 0.233692 0.663088 0.037 Uiso 1 1 calc GR . . . .
H28B H 0.326674 0.171172 0.592774 0.037 Uiso 1 1 calc GR . . . .
H28C H 0.345085 0.131758 0.674557 0.037 Uiso 1 1 calc GR . . . .
C42 C -0.03464(12) 0.27826(19) 0.48136(15) 0.0317(6) Uani 1 1 d . . . . .
H42A H -0.046746 0.236766 0.515216 0.047 Uiso 1 1 calc GR . . . .
H42B H -0.061914 0.270619 0.431603 0.047 Uiso 1 1 calc GR . . . .
H42C H -0.039708 0.336723 0.498660 0.047 Uiso 1 1 calc GR . . . .
C51 C 0.14123(10) 0.22434(15) 0.78562(12) 0.0181(4) Uani 1 1 d . . . . .
H51A H 0.185195 0.241221 0.810349 0.022 Uiso 1 1 calc R . . . .
H51B H 0.112767 0.271546 0.793108 0.022 Uiso 1 1 calc R . . . .
C41 C 0.04306(12) 0.17292(15) 0.45200(13) 0.0227(5) Uani 1 1 d . . . . .
H41A H 0.086544 0.165596 0.446146 0.034 Uiso 1 1 calc GR . . . .
H41B H 0.012947 0.163585 0.404267 0.034 Uiso 1 1 calc GR . . . .
H41C H 0.034885 0.131212 0.488135 0.034 Uiso 1 1 calc GR . . . .
C37 C 0.17066(11) 0.42824(14) 0.67943(14) 0.0221(5) Uani 1 1 d . . . . .
H37 H 0.176579 0.468462 0.639659 0.026 Uiso 1 1 calc R . . . .
C38 C 0.13252(13) 0.47403(18) 0.72733(18) 0.0369(7) Uani 1 1 d . . . . .
H38A H 0.090487 0.489202 0.696956 0.055 Uiso 1 1 calc GR . . . .
H38B H 0.154929 0.526355 0.748191 0.055 Uiso 1 1 calc GR . . . .
H38C H 0.127679 0.435909 0.767580 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hf1 N4 2.3305(18) . ?
Hf1 N5 2.3072(18) . ?
Hf1 N3 2.2058(17) . ?
Hf1 N2 2.2831(17) . ?
Hf1 N1 2.2379(18) . ?
Hf1 N6 2.2231(17) . ?
Hf1 C25 2.295(2) . ?
Hf2 N12 2.2047(17) . ?
Hf2 N7 2.2404(18) . ?
Hf2 N8 2.2795(18) . ?
Hf2 N10 2.3487(19) . ?
Hf2 N9 2.2041(19) . ?
Hf2 N11 2.3105(19) . ?
Hf2 C51 2.298(2) . ?
N4 C9 1.309(3) . ?
N4 C14 1.463(3) . ?
N5 C17 1.314(3) . ?
N5 C19 1.460(3) . ?
N12 C43 1.349(3) . ?
N12 C48 1.461(3) . ?
N3 C9 1.350(3) . ?
N3 C11 1.459(2) . ?
N2 C6 1.467(3) . ?
N2 C1 1.323(3) . ?
N1 C1 1.338(3) . ?
N1 C3 1.463(3) . ?
N6 C17 1.347(3) . ?
N6 C22 1.466(3) . ?
N7 C27 1.338(3) . ?
N7 C29 1.464(3) . ?
N8 C27 1.321(3) . ?
N8 C32 1.466(3) . ?
N10 C35 1.312(3) . ?
N10 C40 1.463(3) . ?
N9 C35 1.355(3) . ?
N9 C37 1.464(3) . ?
N11 C43 1.310(3) . ?
N11 C45 1.465(3) . ?
C9 C10 1.514(3) . ?
C11 H11 1.0000 . ?
C11 C13 1.521(3) . ?
C11 C12 1.527(3) . ?
C43 C44 1.512(3) . ?
C17 C18 1.507(3) . ?
C6 H6 1.0000 . ?
C6 C7 1.531(3) . ?
C6 C8 1.530(3) . ?
C27 C28 1.510(3) . ?
C1 C2 1.513(3) . ?
C35 C36 1.512(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 H22 1.0000 . ?
C22 C23 1.520(3) . ?
C22 C24 1.522(3) . ?
C48 H48 1.0000 . ?
C48 C50 1.525(3) . ?
C48 C49 1.520(3) . ?
C3 H3 1.0000 . ?
C3 C5 1.531(3) . ?
C3 C4 1.526(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.516(3) . ?
C14 C16 1.529(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.531(3) . ?
C19 C21 1.522(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.535(3) . ?
C45 C47 1.515(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.546(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C42 1.535(3) . ?
C40 C41 1.524(3) . ?
C32 H32 1.0000 . ?
C32 C34 1.530(3) . ?
C32 C33 1.533(3) . ?
C29 H29 1.0000 . ?
C29 C31 1.530(3) . ?
C29 C30 1.533(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C37 1.518(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.542(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.527(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
N5 Hf1 N4 77.35(6) . . ?
N3 Hf1 N4 58.58(6) . . ?
N3 Hf1 N5 104.25(6) . . ?
N3 Hf1 N2 86.36(7) . . ?
N3 Hf1 N1 109.26(6) . . ?
N3 Hf1 N6 152.30(6) . . ?
N3 Hf1 C25 91.12(7) . . ?
N2 Hf1 N4 79.71(6) . . ?
N2 Hf1 N5 144.21(6) . . ?
N2 Hf1 C25 135.50(7) . . ?
N1 Hf1 N4 137.28(6) . . ?
N1 Hf1 N5 141.39(6) . . ?
N1 Hf1 N2 57.93(6) . . ?
N1 Hf1 C25 81.50(7) . . ?
N6 Hf1 N4 94.75(6) . . ?
N6 Hf1 N5 58.63(6) . . ?
N6 Hf1 N2 96.72(6) . . ?
N6 Hf1 N1 95.40(7) . . ?
N6 Hf1 C25 105.19(7) . . ?
C25 Hf1 N4 134.68(7) . . ?
C25 Hf1 N5 79.20(7) . . ?
N12 Hf2 N7 97.36(7) . . ?
N12 Hf2 N8 98.82(6) . . ?
N12 Hf2 N10 92.69(6) . . ?
N12 Hf2 N11 58.66(6) . . ?
N12 Hf2 C51 103.40(7) . . ?
N7 Hf2 N8 58.12(6) . . ?
N7 Hf2 N10 137.24(6) . . ?
N7 Hf2 N11 142.17(7) . . ?
N7 Hf2 C51 80.42(7) . . ?
N8 Hf2 N10 79.32(7) . . ?
N8 Hf2 N11 146.03(6) . . ?
N8 Hf2 C51 135.01(7) . . ?
N9 Hf2 N12 148.87(6) . . ?
N9 Hf2 N7 111.47(6) . . ?
N9 Hf2 N8 87.23(6) . . ?
N9 Hf2 N10 58.25(6) . . ?
N9 Hf2 N11 100.44(6) . . ?
N9 Hf2 C51 93.06(8) . . ?
N11 Hf2 N10 77.02(6) . . ?
C51 Hf2 N10 136.99(7) . . ?
C51 Hf2 N11 78.04(7) . . ?
C9 N4 Hf1 91.74(12) . . ?
C9 N4 C14 122.82(18) . . ?
C14 N4 Hf1 145.26(13) . . ?
C17 N5 Hf1 92.66(12) . . ?
C17 N5 C19 122.97(18) . . ?
C19 N5 Hf1 144.09(14) . . ?
C43 N12 Hf2 96.09(13) . . ?
C43 N12 C48 121.41(17) . . ?
C48 N12 Hf2 142.42(13) . . ?
C9 N3 Hf1 96.17(12) . . ?
C9 N3 C11 121.96(17) . . ?
C11 N3 Hf1 141.57(13) . . ?
C6 N2 Hf1 136.87(13) . . ?
C1 N2 Hf1 94.41(12) . . ?
C1 N2 C6 125.43(17) . . ?
C1 N1 Hf1 96.02(12) . . ?
C1 N1 C3 125.04(17) . . ?
C3 N1 Hf1 137.89(13) . . ?
C17 N6 Hf1 95.50(12) . . ?
C17 N6 C22 120.89(17) . . ?
C22 N6 Hf1 143.60(14) . . ?
C27 N7 Hf2 94.96(13) . . ?
C27 N7 C29 125.04(17) . . ?
C29 N7 Hf2 138.60(13) . . ?
C27 N8 Hf2 93.68(13) . . ?
C27 N8 C32 125.76(18) . . ?
C32 N8 Hf2 137.24(13) . . ?
C35 N10 Hf2 91.90(13) . . ?
C35 N10 C40 122.87(18) . . ?
C40 N10 Hf2 145.23(14) . . ?
C35 N9 Hf2 97.18(13) . . ?
C35 N9 C37 121.36(19) . . ?
C37 N9 Hf2 140.96(15) . . ?
C43 N11 Hf2 92.43(13) . . ?
C43 N11 C45 123.43(18) . . ?
C45 N11 Hf2 143.96(14) . . ?
N4 C9 N3 113.36(18) . . ?
N4 C9 C10 124.71(19) . . ?
N3 C9 C10 121.91(18) . . ?
N3 C11 H11 108.3 . . ?
N3 C11 C13 109.66(17) . . ?
N3 C11 C12 111.49(18) . . ?
C13 C11 H11 108.3 . . ?
C13 C11 C12 110.81(19) . . ?
C12 C11 H11 108.3 . . ?
N12 C43 C44 122.51(19) . . ?
N11 C43 N12 112.76(18) . . ?
N11 C43 C44 124.68(19) . . ?
N5 C17 N6 113.05(18) . . ?
N5 C17 C18 123.45(19) . . ?
N6 C17 C18 123.48(19) . . ?
N2 C6 H6 105.4 . . ?
N2 C6 C7 113.87(18) . . ?
N2 C6 C8 114.27(17) . . ?
C7 C6 H6 105.4 . . ?
C8 C6 H6 105.4 . . ?
C8 C6 C7 111.58(18) . . ?
N7 C27 C28 124.25(19) . . ?
N8 C27 N7 111.35(18) . . ?
N8 C27 C28 124.36(19) . . ?
N2 C1 N1 110.80(17) . . ?
N2 C1 C2 125.24(18) . . ?
N1 C1 C2 123.96(18) . . ?
N10 C35 N9 112.66(19) . . ?
N10 C35 C36 124.3(2) . . ?
N9 C35 C36 123.1(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C22 H22 108.6 . . ?
N6 C22 C23 109.52(17) . . ?
N6 C22 C24 111.48(18) . . ?
C23 C22 H22 108.6 . . ?
C23 C22 C24 110.0(2) . . ?
C24 C22 H22 108.6 . . ?
N12 C48 H48 108.5 . . ?
N12 C48 C50 110.84(18) . . ?
N12 C48 C49 110.15(17) . . ?
C50 C48 H48 108.5 . . ?
C49 C48 H48 108.5 . . ?
C49 C48 C50 110.22(18) . . ?
N1 C3 H3 105.1 . . ?
N1 C3 C5 115.79(18) . . ?
N1 C3 C4 112.88(17) . . ?
C5 C3 H3 105.1 . . ?
C4 C3 H3 105.1 . . ?
C4 C3 C5 111.79(18) . . ?
N4 C14 H14 108.4 . . ?
N4 C14 C15 109.42(17) . . ?
N4 C14 C16 112.06(18) . . ?
C15 C14 H14 108.4 . . ?
C15 C14 C16 110.11(19) . . ?
C16 C14 H14 108.4 . . ?
N5 C19 H19 108.4 . . ?
N5 C19 C20 112.35(19) . . ?
N5 C19 C21 109.77(18) . . ?
C20 C19 H19 108.4 . . ?
C21 C19 H19 108.4 . . ?
C21 C19 C20 109.42(19) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N11 C45 H45 108.2 . . ?
N11 C45 C46 112.36(19) . . ?
N11 C45 C47 109.97(18) . . ?
C46 C45 H45 108.2 . . ?
C47 C45 H45 108.2 . . ?
C47 C45 C46 109.83(19) . . ?
Hf1 C25 H25A 108.7 . . ?
Hf1 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 Hf1 114.17(14) . . ?
C26 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
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 . . ?
N10 C40 H40 108.4 . . ?
N10 C40 C42 112.08(19) . . ?
N10 C40 C41 109.91(17) . . ?
C42 C40 H40 108.4 . . ?
C41 C40 H40 108.4 . . ?
C41 C40 C42 109.7(2) . . ?
N8 C32 H32 105.2 . . ?
N8 C32 C34 115.03(19) . . ?
N8 C32 C33 113.29(17) . . ?
C34 C32 H32 105.2 . . ?
C34 C32 C33 111.75(19) . . ?
C33 C32 H32 105.2 . . ?
N7 C29 H29 105.2 . . ?
N7 C29 C31 113.36(18) . . ?
N7 C29 C30 115.48(19) . . ?
C31 C29 H29 105.2 . . ?
C31 C29 C30 111.33(19) . . ?
C30 C29 H29 105.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Hf2 C51 H51A 108.4 . . ?
Hf2 C51 H51B 108.4 . . ?
C52 C51 Hf2 115.47(15) . . ?
C52 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N9 C37 C39 109.10(18) . . ?
N9 C37 H37 108.7 . . ?
N9 C37 C38 111.4(2) . . ?
C39 C37 H37 108.7 . . ?
C39 C37 C38 110.1(2) . . ?
C38 C37 H37 108.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hf1 N4 C9 N3 -3.54(17) . . . . ?
Hf1 N4 C9 C10 174.77(19) . . . . ?
Hf1 N4 C14 C15 -18.3(3) . . . . ?
Hf1 N4 C14 C16 104.2(3) . . . . ?
Hf1 N5 C17 N6 3.82(18) . . . . ?
Hf1 N5 C17 C18 -174.57(18) . . . . ?
Hf1 N5 C19 C20 -111.7(2) . . . . ?
Hf1 N5 C19 C21 10.3(3) . . . . ?
Hf1 N3 C9 N4 3.76(18) . . . . ?
Hf1 N3 C9 C10 -174.60(17) . . . . ?
Hf1 N3 C11 C13 25.7(3) . . . . ?
Hf1 N3 C11 C12 -97.4(2) . . . . ?
Hf1 N2 C6 C7 -131.84(18) . . . . ?
Hf1 N2 C6 C8 98.3(2) . . . . ?
Hf1 N2 C1 N1 8.55(17) . . . . ?
Hf1 N2 C1 C2 -171.30(18) . . . . ?
Hf1 N1 C1 N2 -8.75(17) . . . . ?
Hf1 N1 C1 C2 171.11(17) . . . . ?
Hf1 N1 C3 C5 -113.5(2) . . . . ?
Hf1 N1 C3 C4 115.9(2) . . . . ?
Hf1 N6 C17 N5 -3.97(18) . . . . ?
Hf1 N6 C17 C18 174.41(18) . . . . ?
Hf1 N6 C22 C23 -18.3(3) . . . . ?
Hf1 N6 C22 C24 103.7(2) . . . . ?
Hf2 N12 C43 N11 -2.28(18) . . . . ?
Hf2 N12 C43 C44 175.50(18) . . . . ?
Hf2 N12 C48 C50 93.0(2) . . . . ?
Hf2 N12 C48 C49 -29.3(3) . . . . ?
Hf2 N7 C27 N8 -13.13(18) . . . . ?
Hf2 N7 C27 C28 164.51(19) . . . . ?
Hf2 N7 C29 C31 129.49(19) . . . . ?
Hf2 N7 C29 C30 -100.4(2) . . . . ?
Hf2 N8 C27 N7 12.88(17) . . . . ?
Hf2 N8 C27 C28 -164.8(2) . . . . ?
Hf2 N8 C32 C34 94.4(2) . . . . ?
Hf2 N8 C32 C33 -135.33(18) . . . . ?
Hf2 N10 C35 N9 -1.31(18) . . . . ?
Hf2 N10 C35 C36 179.0(2) . . . . ?
Hf2 N10 C40 C42 94.8(3) . . . . ?
Hf2 N10 C40 C41 -27.4(3) . . . . ?
Hf2 N9 C35 N10 1.41(19) . . . . ?
Hf2 N9 C35 C36 -178.86(19) . . . . ?
Hf2 N9 C37 C39 25.9(3) . . . . ?
Hf2 N9 C37 C38 -95.9(3) . . . . ?
Hf2 N11 C43 N12 2.16(17) . . . . ?
Hf2 N11 C43 C44 -175.56(19) . . . . ?
Hf2 N11 C45 C46 -109.5(2) . . . . ?
Hf2 N11 C45 C47 13.2(3) . . . . ?
C9 N4 C14 C15 155.18(19) . . . . ?
C9 N4 C14 C16 -82.4(3) . . . . ?
C9 N3 C11 C13 -146.16(19) . . . . ?
C9 N3 C11 C12 90.7(2) . . . . ?
C11 N3 C9 N4 178.68(17) . . . . ?
C11 N3 C9 C10 0.3(3) . . . . ?
C43 N12 C48 C50 -82.7(2) . . . . ?
C43 N12 C48 C49 155.04(19) . . . . ?
C43 N11 C45 C46 77.1(3) . . . . ?
C43 N11 C45 C47 -160.2(2) . . . . ?
C17 N5 C19 C20 76.4(3) . . . . ?
C17 N5 C19 C21 -161.6(2) . . . . ?
C17 N6 C22 C23 160.77(19) . . . . ?
C17 N6 C22 C24 -77.2(2) . . . . ?
C6 N2 C1 N1 170.95(18) . . . . ?
C6 N2 C1 C2 -8.9(3) . . . . ?
C27 N7 C29 C31 -67.8(3) . . . . ?
C27 N7 C29 C30 62.3(3) . . . . ?
C27 N8 C32 C34 -59.1(3) . . . . ?
C27 N8 C32 C33 71.2(3) . . . . ?
C1 N2 C6 C7 74.3(3) . . . . ?
C1 N2 C6 C8 -55.5(3) . . . . ?
C1 N1 C3 C5 51.8(3) . . . . ?
C1 N1 C3 C4 -78.8(2) . . . . ?
C35 N10 C40 C42 -84.2(3) . . . . ?
C35 N10 C40 C41 153.5(2) . . . . ?
C35 N9 C37 C39 -143.8(2) . . . . ?
C35 N9 C37 C38 94.4(3) . . . . ?
C22 N6 C17 N5 176.57(18) . . . . ?
C22 N6 C17 C18 -5.0(3) . . . . ?
C48 N12 C43 N11 175.08(18) . . . . ?
C48 N12 C43 C44 -7.1(3) . . . . ?
C3 N1 C1 N2 -178.88(18) . . . . ?
C3 N1 C1 C2 1.0(3) . . . . ?
C14 N4 C9 N3 -179.81(17) . . . . ?
C14 N4 C9 C10 -1.5(3) . . . . ?
C19 N5 C17 N6 179.08(18) . . . . ?
C19 N5 C17 C18 0.7(3) . . . . ?
C45 N11 C43 N12 178.28(19) . . . . ?
C45 N11 C43 C44 0.6(3) . . . . ?
C40 N10 C35 N9 178.12(18) . . . . ?
C40 N10 C35 C36 -1.6(3) . . . . ?
C32 N8 C27 N7 175.22(18) . . . . ?
C32 N8 C27 C28 -2.4(3) . . . . ?
C29 N7 C27 N8 178.26(18) . . . . ?
C29 N7 C27 C28 -4.1(3) . . . . ?
C37 N9 C35 N10 174.88(19) . . . . ?
C37 N9 C35 C36 -5.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
