# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_pz_zr_shit_p1_fulldata
_database_code_depnum_ccdc_archive 'CCDC 2158160'
loop_
_audit_author_name
_audit_author_address
'David Trummer'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-03-13 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_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 H35 N5 Zr'
_chemical_formula_sum            'C26 H35 N5 Zr'
_chemical_formula_weight         508.81
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5458(3)
_cell_length_b                   10.0123(3)
_cell_length_c                   14.9998(5)
_cell_angle_alpha                101.922(2)
_cell_angle_beta                 92.277(2)
_cell_angle_gamma                111.033(2)
_cell_volume                     1299.01(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.34
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0607 before and 0.0481 after correction. The Ratio of minimum to maximum transmission is 0.9178. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29762
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4602
_reflns_number_total             5273
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.087
_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     296
_refine_ls_number_reflns         5273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0404
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+1.3750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00L(H00R), C00M(H00S), C00N(H00T), C00O(H00U), C00Q(H00V),
 C00U(H00), C00V(H0AA)
2.b Idealised Me refined as rotating group:
 C00F(H00F,H00G,H00H), C00G(H00I,H00J,H00K), C00I(H00L,H00M,H00N), C00K(H00O,
 H00P,H00Q), C00S(H00W,H00X,H00Y), C00T(H00Z,H,HA), C00W(H1AA,HB,HC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr01 Zr 0.69615(3) 0.44239(3) 0.26020(2) 0.01705(10) Uani 1 1 d . . . . .
N002 N 0.7287(2) 0.6007(2) 0.40718(15) 0.0184(5) Uani 1 1 d . . . . .
N003 N 0.7201(3) 0.2878(2) 0.29671(15) 0.0192(5) Uani 1 1 d . . . . .
N004 N 0.9125(3) 0.6205(2) 0.24650(15) 0.0195(5) Uani 1 1 d . . . . .
N005 N 0.7019(3) 0.3511(2) 0.10277(15) 0.0195(5) Uani 1 1 d . . . . .
N006 N 0.4508(3) 0.3952(2) 0.22812(15) 0.0194(5) Uani 1 1 d . . . . .
C007 C 0.2421(3) 0.4347(3) 0.1849(2) 0.0266(6) Uani 1 1 d . . . . .
H007 H 0.174412 0.482378 0.176097 0.032 Uiso 1 1 calc R . . . .
C008 C 0.3861(3) 0.5004(3) 0.22948(18) 0.0196(5) Uani 1 1 d . . . . .
C009 C 0.6876(3) 0.5437(3) 0.48012(18) 0.0211(6) Uani 1 1 d . . . . .
H009 H 0.649443 0.439710 0.471530 0.025 Uiso 1 1 calc R . . . .
C00A C 1.1170(3) 0.8276(3) 0.30537(19) 0.0236(6) Uani 1 1 d . . . . .
H00A H 1.209395 0.894772 0.340840 0.028 Uiso 1 1 calc R . . . .
C00B C 0.6981(3) 0.6293(3) 0.56693(19) 0.0232(6) Uani 1 1 d . . . . .
H00B H 0.667808 0.584977 0.616785 0.028 Uiso 1 1 calc R . . . .
C00C C 1.0302(3) 0.8576(3) 0.23872(19) 0.0240(6) Uani 1 1 d . . . . .
H00C H 1.052169 0.948467 0.221507 0.029 Uiso 1 1 calc R . . . .
C00D C 0.7869(3) 0.7487(3) 0.42112(19) 0.0205(6) Uani 1 1 d . . . . .
H00D H 0.820317 0.790900 0.370851 0.025 Uiso 1 1 calc R . . . .
C00E C 0.8281(3) 0.3286(3) 0.08001(19) 0.0229(6) Uani 1 1 d . . . . .
H00E H 0.903540 0.341882 0.127889 0.028 Uiso 1 1 calc R . . . .
C00F C 0.3640(3) 0.1196(3) 0.1648(2) 0.0263(6) Uani 1 1 d . . . . .
H00F H 0.449151 0.126906 0.129208 0.039 Uiso 1 1 calc GR . . . .
H00G H 0.272588 0.039276 0.130756 0.039 Uiso 1 1 calc GR . . . .
H00H H 0.386548 0.099826 0.223961 0.039 Uiso 1 1 calc GR . . . .
C00G C 0.4643(3) 0.6575(3) 0.28174(19) 0.0232(6) Uani 1 1 d . . . . .
H00I H 0.477316 0.661580 0.347521 0.035 Uiso 1 1 calc GR . . . .
H00J H 0.403091 0.714152 0.270678 0.035 Uiso 1 1 calc GR . . . .
H00K H 0.563579 0.699328 0.261196 0.035 Uiso 1 1 calc GR . . . .
C00H C 0.7363(3) 0.1585(3) 0.31801(19) 0.0238(6) Uani 1 1 d . . . . .
C00I C 0.7881(3) 0.6990(3) 0.12550(19) 0.0228(6) Uani 1 1 d . . . . .
H00L H 0.807276 0.639622 0.070241 0.034 Uiso 1 1 calc GR . . . .
H00M H 0.791395 0.792736 0.113817 0.034 Uiso 1 1 calc GR . . . .
H00N H 0.688075 0.645508 0.141549 0.034 Uiso 1 1 calc GR . . . .
C00J C 0.3391(3) 0.2606(3) 0.18092(19) 0.0211(6) Uani 1 1 d . . . . .
C00K C 0.8972(4) 0.1983(3) 0.3636(2) 0.0306(7) Uani 1 1 d . . . . .
H00O H 0.969754 0.232170 0.320923 0.046 Uiso 1 1 calc GR . . . .
H00P H 0.906024 0.111231 0.379485 0.046 Uiso 1 1 calc GR . . . .
H00Q H 0.918641 0.276768 0.419413 0.046 Uiso 1 1 calc GR . . . .
C00L C 0.6138(3) 0.2877(3) -0.05764(19) 0.0249(6) Uani 1 1 d . . . . .
H00R H 0.536760 0.273262 -0.104829 0.030 Uiso 1 1 calc R . . . .
C00M C 0.5959(3) 0.3297(3) 0.03327(18) 0.0212(6) Uani 1 1 d . . . . .
H00S H 0.505536 0.344162 0.047628 0.025 Uiso 1 1 calc R . . . .
C00N C 0.7535(3) 0.7805(3) 0.57990(19) 0.0236(6) Uani 1 1 d . . . . .
H00T H 0.759897 0.841846 0.638625 0.028 Uiso 1 1 calc R . . . .
C00O C 0.7997(3) 0.8414(3) 0.50612(19) 0.0227(6) Uani 1 1 d . . . . .
H00U H 0.839490 0.945188 0.513657 0.027 Uiso 1 1 calc R . . . .
C00P C 0.9075(3) 0.7283(3) 0.20394(18) 0.0209(6) Uani 1 1 d . . . . .
C00Q C 0.2125(3) 0.2830(3) 0.1543(2) 0.0269(6) Uani 1 1 d . . . . .
H00V H 0.120995 0.209725 0.121213 0.032 Uiso 1 1 calc R . . . .
C00R C 1.0430(3) 0.6836(3) 0.30923(18) 0.0206(6) Uani 1 1 d . . . . .
C00S C 1.0845(3) 0.5994(3) 0.37030(19) 0.0244(6) Uani 1 1 d . . . . .
H00W H 1.009398 0.576355 0.413206 0.037 Uiso 1 1 calc GR . . . .
H00X H 1.184498 0.659024 0.404850 0.037 Uiso 1 1 calc GR . . . .
H00Y H 1.086682 0.507745 0.332857 0.037 Uiso 1 1 calc GR . . . .
C00T C 0.7083(4) 0.0405(3) 0.2287(2) 0.0301(7) Uani 1 1 d . . . . .
H00Z H 0.603910 0.009705 0.200352 0.045 Uiso 1 1 calc GR . . . .
H H 0.724811 -0.044713 0.242350 0.045 Uiso 1 1 calc GR . . . .
HA H 0.778273 0.081029 0.186343 0.045 Uiso 1 1 calc GR . . . .
C00U C 0.7443(4) 0.2670(3) -0.0794(2) 0.0276(6) Uani 1 1 d . . . . .
H00 H 0.759184 0.239041 -0.141687 0.033 Uiso 1 1 calc R . . . .
C00V C 0.8528(3) 0.2873(3) -0.0095(2) 0.0260(6) Uani 1 1 d . . . . .
H0AA H 0.943633 0.273048 -0.022823 0.031 Uiso 1 1 calc R . . . .
C00W C 0.6220(4) 0.0986(3) 0.3829(2) 0.0323(7) Uani 1 1 d . . . . .
H1AA H 0.641990 0.173601 0.440424 0.048 Uiso 1 1 calc GR . . . .
HB H 0.631678 0.010128 0.396010 0.048 Uiso 1 1 calc GR . . . .
HC H 0.519185 0.073715 0.353869 0.048 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
Zr01 N002 2.370(2) . ?
Zr01 N003 1.828(2) . ?
Zr01 N004 2.243(2) . ?
Zr01 N005 2.360(2) . ?
Zr01 N006 2.228(2) . ?
N002 C009 1.345(3) . ?
N002 C00D 1.349(3) . ?
N003 C00H 1.453(3) . ?
N004 C00P 1.376(4) . ?
N004 C00R 1.390(3) . ?
N005 C00E 1.347(4) . ?
N005 C00M 1.351(3) . ?
N006 C008 1.396(3) . ?
N006 C00J 1.403(3) . ?
C007 C008 1.366(4) . ?
C007 C00Q 1.411(4) . ?
C008 C00G 1.499(4) . ?
C009 C00B 1.381(4) . ?
C00A C00C 1.419(4) . ?
C00A C00R 1.374(4) . ?
C00B C00N 1.379(4) . ?
C00C C00P 1.380(4) . ?
C00D C00O 1.385(4) . ?
C00E C00V 1.377(4) . ?
C00F C00J 1.487(4) . ?
C00H C00K 1.533(4) . ?
C00H C00T 1.534(4) . ?
C00H C00W 1.535(4) . ?
C00I C00P 1.510(4) . ?
C00J C00Q 1.365(4) . ?
C00L C00M 1.378(4) . ?
C00L C00U 1.376(4) . ?
C00N C00O 1.384(4) . ?
C00R C00S 1.495(4) . ?
C00U C00V 1.373(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N003 Zr01 N002 98.41(9) . . ?
N003 Zr01 N004 114.63(9) . . ?
N003 Zr01 N005 95.20(9) . . ?
N003 Zr01 N006 109.74(9) . . ?
N004 Zr01 N002 82.23(8) . . ?
N004 Zr01 N005 83.10(8) . . ?
N005 Zr01 N002 163.15(8) . . ?
N006 Zr01 N002 96.19(8) . . ?
N006 Zr01 N004 135.37(8) . . ?
N006 Zr01 N005 88.47(8) . . ?
C009 N002 Zr01 120.03(17) . . ?
C009 N002 C00D 117.7(2) . . ?
C00D N002 Zr01 122.26(18) . . ?
C00H N003 Zr01 175.39(19) . . ?
C00P N004 Zr01 119.49(17) . . ?
C00P N004 C00R 106.5(2) . . ?
C00R N004 Zr01 126.48(18) . . ?
C00E N005 Zr01 116.48(17) . . ?
C00E N005 C00M 117.2(2) . . ?
C00M N005 Zr01 126.13(18) . . ?
C008 N006 Zr01 125.70(18) . . ?
C008 N006 C00J 105.6(2) . . ?
C00J N006 Zr01 126.80(17) . . ?
C008 C007 C00Q 107.3(3) . . ?
N006 C008 C00G 122.4(2) . . ?
C007 C008 N006 109.9(2) . . ?
C007 C008 C00G 127.5(3) . . ?
N002 C009 C00B 123.1(3) . . ?
C00R C00A C00C 107.5(3) . . ?
C00N C00B C009 118.8(3) . . ?
C00P C00C C00A 106.2(2) . . ?
N002 C00D C00O 122.3(3) . . ?
N005 C00E C00V 123.0(3) . . ?
N003 C00H C00K 110.1(2) . . ?
N003 C00H C00T 109.2(2) . . ?
N003 C00H C00W 109.8(2) . . ?
C00K C00H C00T 108.4(2) . . ?
C00K C00H C00W 109.6(2) . . ?
C00T C00H C00W 109.9(2) . . ?
N006 C00J C00F 122.4(2) . . ?
C00Q C00J N006 109.6(2) . . ?
C00Q C00J C00F 128.1(3) . . ?
C00U C00L C00M 119.3(3) . . ?
N005 C00M C00L 122.5(3) . . ?
C00B C00N C00O 119.0(3) . . ?
C00N C00O C00D 119.1(3) . . ?
N004 C00P C00C 110.4(2) . . ?
N004 C00P C00I 122.6(2) . . ?
C00C C00P C00I 126.9(3) . . ?
C00J C00Q C007 107.6(3) . . ?
N004 C00R C00S 121.7(2) . . ?
C00A C00R N004 109.4(3) . . ?
C00A C00R C00S 128.8(3) . . ?
C00V C00U C00L 118.9(3) . . ?
C00U C00V C00E 119.1(3) . . ?

_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_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_zr_1_p2_1_c_updated
_database_code_depnum_ccdc_archive 'CCDC 2158161'
loop_
_audit_author_name
_audit_author_address
'David Trummer'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2022-03-13 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
_audit_creation_date             2022-03-08
_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         'C34 H43 N5 Zr'
_chemical_formula_sum            'C34 H43 N5 Zr'
_chemical_formula_weight         612.95
_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                   14.7788(3)
_cell_length_b                   11.6370(2)
_cell_length_c                   19.7916(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.9450(10)
_cell_angle_gamma                90
_cell_volume                     3199.62(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0530 before and 0.0471 after correction. The Ratio of minimum to maximum transmission is 0.9081. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47298
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5520
_reflns_number_total             6572
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.047
_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)+(0.0442P)²+1.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00H(H00H)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00B(H00B), C00G(H00G), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00R(H00R), C00S(H00S),
 C00U(H00W), C00V(H00X), C00X(H00Y), C00Y(H00Z), C00Z(H00)
2.c Idealised Me refined as rotating group:
 C00P(H00C,H00D,H00E), C00Q(H00K,H00P,H00Q), C00T(H00T,H00U,H00V), C010(H01A,
 H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L),
 C014(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr01 Zr 0.28319(2) 0.30011(2) 0.26462(2) 0.02146(7) Uani 1 1 d . . . . .
N002 N 0.24186(10) 0.45072(13) 0.25162(8) 0.0222(3) Uani 1 1 d . . . . .
N003 N 0.40165(11) 0.29625(13) 0.20843(9) 0.0246(3) Uani 1 1 d . . . . .
N004 N 0.40677(11) 0.29161(13) 0.36621(8) 0.0251(3) Uani 1 1 d . . . . .
N005 N 0.19415(11) 0.23017(14) 0.33498(9) 0.0270(4) Uani 1 1 d . . . . .
N006 N 0.18678(11) 0.20285(13) 0.17144(9) 0.0264(3) Uani 1 1 d . . . . .
C007 C 0.49718(14) 0.29189(15) 0.24539(11) 0.0265(4) Uani 1 1 d . . . . .
H007 H 0.518280 0.293965 0.296403 0.032 Uiso 1 1 calc R . . . .
C008 C 0.21093(12) 0.56379(15) 0.23950(9) 0.0217(4) Uani 1 1 d . . . . .
C009 C 0.46765(13) 0.38056(17) 0.40062(10) 0.0260(4) Uani 1 1 d . . . . .
C00A C 0.15479(13) 0.73960(17) 0.27845(11) 0.0282(4) Uani 1 1 d . . . . .
H00A H 0.137962 0.781300 0.313696 0.034 Uiso 1 1 calc R . . . .
C00B C 0.15004(14) 0.79386(16) 0.21503(12) 0.0299(4) Uani 1 1 d . . . . .
H00B H 0.130007 0.871744 0.206868 0.036 Uiso 1 1 calc R . . . .
C00C C 0.09791(13) 0.23751(17) 0.12298(10) 0.0243(4) Uani 1 1 d . . . . .
C00D C 0.18366(12) 0.62531(16) 0.29184(10) 0.0242(4) Uani 1 1 d . . . . .
C00E C 0.20541(12) 0.61949(16) 0.17431(10) 0.0236(4) Uani 1 1 d . . . . .
C00F C 0.23809(13) 0.55690(17) 0.11931(10) 0.0267(4) Uani 1 1 d . . . . .
H00F H 0.230117 0.472686 0.125618 0.032 Uiso 1 1 calc R . . . .
C00G C 0.56546(14) 0.28454(16) 0.21228(11) 0.0300(4) Uani 1 1 d . . . . .
H00G H 0.631990 0.280897 0.240103 0.036 Uiso 1 1 calc R . . . .
C00H C 0.18176(13) 0.56418(17) 0.35906(10) 0.0271(4) Uani 1 1 d . . . . .
H00H H 0.234360 0.505521 0.372247 0.032 Uiso 1 1 calc R . . . .
C00I C 0.11468(14) 0.16496(18) 0.30742(12) 0.0328(5) Uani 1 1 d . . . . .
H00I H 0.096392 0.141538 0.258605 0.039 Uiso 1 1 calc R . . . .
C00J C 0.43826(15) 0.28776(17) 0.09948(12) 0.0326(5) Uani 1 1 d . . . . .
H00J H 0.415953 0.286928 0.048429 0.039 Uiso 1 1 calc R . . . .
C00K C 0.44594(14) 0.19213(16) 0.40403(11) 0.0273(4) Uani 1 1 d . . . . .
C00L C 0.17479(13) 0.73340(17) 0.16372(11) 0.0280(4) Uani 1 1 d . . . . .
H00L H 0.170805 0.770564 0.120054 0.034 Uiso 1 1 calc R . . . .
C00M C 0.06520(15) 0.15808(19) 0.06930(11) 0.0320(4) Uani 1 1 d . . . . .
H00M H 0.006496 0.161550 0.029813 0.038 Uiso 1 1 calc R . . . .
C00N C 0.53564(15) 0.28256(16) 0.13811(12) 0.0313(5) Uani 1 1 d . . . . .
H00N H 0.581274 0.277716 0.114093 0.038 Uiso 1 1 calc R . . . .
C00O C 0.52775(15) 0.21823(19) 0.45940(11) 0.0351(5) Uani 1 1 d . . . . .
H00O H 0.567886 0.165737 0.493241 0.042 Uiso 1 1 calc R . . . .
C00P C 0.45367(14) 0.50177(17) 0.37446(11) 0.0323(5) Uani 1 1 d . . . . .
H00C H 0.459940 0.505936 0.326794 0.048 Uiso 1 1 calc GR . . . .
H00D H 0.502482 0.550866 0.407976 0.048 Uiso 1 1 calc GR . . . .
H00E H 0.389415 0.528098 0.371421 0.048 Uiso 1 1 calc GR . . . .
C00Q C 0.04739(14) 0.34464(18) 0.13348(11) 0.0294(4) Uani 1 1 d . . . . .
H00K H 0.036172 0.340156 0.179438 0.044 Uiso 1 1 calc GR . . . .
H00P H -0.014409 0.351800 0.094230 0.044 Uiso 1 1 calc GR . . . .
H00Q H 0.087465 0.411789 0.133614 0.044 Uiso 1 1 calc GR . . . .
C00R C 0.37402(14) 0.29417(16) 0.13582(11) 0.0289(4) Uani 1 1 d . . . . .
H00R H 0.307208 0.297265 0.108743 0.035 Uiso 1 1 calc R . . . .
C00S C 0.16576(16) 0.23095(19) 0.44723(12) 0.0373(5) Uani 1 1 d . . . . .
H00S H 0.185185 0.254831 0.496008 0.045 Uiso 1 1 calc R . . . .
C00T C 0.08553(14) 0.50000(18) 0.34306(11) 0.0309(4) Uani 1 1 d . . . . .
H00T H 0.032596 0.555631 0.330700 0.046 Uiso 1 1 calc GR . . . .
H00U H 0.086472 0.456307 0.385623 0.046 Uiso 1 1 calc GR . . . .
H00V H 0.076305 0.447225 0.302667 0.046 Uiso 1 1 calc GR . . . .
C00U C 0.54186(15) 0.3384(2) 0.45713(11) 0.0361(5) Uani 1 1 d . . . . .
H00W H 0.593403 0.381499 0.489032 0.043 Uiso 1 1 calc R . . . .
C00V C 0.21833(15) 0.26160(18) 0.40461(11) 0.0316(4) Uani 1 1 d . . . . .
H00X H 0.274399 0.307116 0.425124 0.038 Uiso 1 1 calc R . . . .
C00W C 0.20742(14) 0.09763(17) 0.14531(11) 0.0297(4) Uani 1 1 d . . . . .
C00X C 0.13500(15) 0.06960(18) 0.08343(11) 0.0341(5) Uani 1 1 d . . . . .
H00Y H 0.131904 0.002958 0.055005 0.041 Uiso 1 1 calc R . . . .
C00Y C 0.05881(15) 0.1308(2) 0.34720(13) 0.0405(5) Uani 1 1 d . . . . .
H00Z H 0.003461 0.084372 0.326088 0.049 Uiso 1 1 calc R . . . .
C00Z C 0.08421(15) 0.1648(2) 0.41781(13) 0.0416(6) Uani 1 1 d . . . . .
H00 H 0.046168 0.143090 0.445907 0.050 Uiso 1 1 calc R . . . .
C010 C 0.29616(15) 0.02996(19) 0.18400(13) 0.0420(5) Uani 1 1 d . . . . .
H01A H 0.352063 0.081319 0.198623 0.063 Uiso 1 1 calc GR . . . .
H01B H 0.305429 -0.029707 0.152029 0.063 Uiso 1 1 calc GR . . . .
H01C H 0.289083 -0.006043 0.226687 0.063 Uiso 1 1 calc GR . . . .
C011 C 0.19877(15) 0.64360(19) 0.42357(11) 0.0349(5) Uani 1 1 d . . . . .
H01D H 0.255487 0.691491 0.429406 0.052 Uiso 1 1 calc GR . . . .
H01E H 0.209426 0.597429 0.467010 0.052 Uiso 1 1 calc GR . . . .
H01F H 0.142332 0.692883 0.415712 0.052 Uiso 1 1 calc GR . . . .
C012 C 0.34500(15) 0.57938(19) 0.13503(13) 0.0393(5) Uani 1 1 d . . . . .
H01G H 0.354878 0.660921 0.127305 0.059 Uiso 1 1 calc GR . . . .
H01H H 0.367737 0.532658 0.102847 0.059 Uiso 1 1 calc GR . . . .
H01I H 0.381073 0.558997 0.185052 0.059 Uiso 1 1 calc GR . . . .
C013 C 0.17991(19) 0.5869(2) 0.04161(12) 0.0475(6) Uani 1 1 d . . . . .
H01J H 0.111312 0.574662 0.033160 0.071 Uiso 1 1 calc GR . . . .
H01K H 0.200222 0.537803 0.009184 0.071 Uiso 1 1 calc GR . . . .
H01L H 0.190782 0.667676 0.032532 0.071 Uiso 1 1 calc GR . . . .
C014 C 0.40252(18) 0.07618(19) 0.38276(14) 0.0482(6) Uani 1 1 d . . . . .
H01M H 0.333737 0.079082 0.376115 0.072 Uiso 1 1 calc GR . . . .
H01N H 0.434488 0.020537 0.420536 0.072 Uiso 1 1 calc GR . . . .
H01O H 0.410796 0.052741 0.337669 0.072 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
Zr01 N002 1.8450(15) . ?
Zr01 N003 2.3733(16) . ?
Zr01 N004 2.2097(16) . ?
Zr01 N005 2.3629(16) . ?
Zr01 N006 2.2181(16) . ?
N002 C008 1.387(2) . ?
N003 C007 1.351(2) . ?
N003 C00R 1.353(3) . ?
N004 C009 1.388(2) . ?
N004 C00K 1.393(2) . ?
N005 C00I 1.348(3) . ?
N005 C00V 1.351(3) . ?
N006 C00C 1.396(2) . ?
N006 C00W 1.403(2) . ?
C007 C00G 1.381(3) . ?
C008 C00D 1.426(3) . ?
C008 C00E 1.421(2) . ?
C009 C00P 1.492(3) . ?
C009 C00U 1.363(3) . ?
C00A C00B 1.385(3) . ?
C00A C00D 1.394(3) . ?
C00B C00L 1.383(3) . ?
C00C C00M 1.366(3) . ?
C00C C00Q 1.504(3) . ?
C00D C00H 1.517(3) . ?
C00E C00F 1.519(3) . ?
C00E C00L 1.393(3) . ?
C00F C012 1.525(3) . ?
C00F C013 1.525(3) . ?
C00G C00N 1.381(3) . ?
C00H C00T 1.541(3) . ?
C00H C011 1.526(3) . ?
C00I C00Y 1.380(3) . ?
C00J C00N 1.382(3) . ?
C00J C00R 1.375(3) . ?
C00K C00O 1.361(3) . ?
C00K C014 1.492(3) . ?
C00M C00X 1.416(3) . ?
C00O C00U 1.417(3) . ?
C00S C00V 1.375(3) . ?
C00S C00Z 1.380(3) . ?
C00W C00X 1.363(3) . ?
C00W C010 1.497(3) . ?
C00Y C00Z 1.376(3) . ?

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
N002 Zr01 N003 102.40(6) . . ?
N002 Zr01 N004 107.52(6) . . ?
N002 Zr01 N005 100.66(6) . . ?
N002 Zr01 N006 106.29(6) . . ?
N004 Zr01 N003 84.99(6) . . ?
N004 Zr01 N005 84.37(6) . . ?
N004 Zr01 N006 146.19(6) . . ?
N005 Zr01 N003 156.61(5) . . ?
N006 Zr01 N003 88.17(6) . . ?
N006 Zr01 N005 89.16(6) . . ?
C008 N002 Zr01 178.05(13) . . ?
C007 N003 Zr01 123.26(13) . . ?
C007 N003 C00R 117.07(17) . . ?
C00R N003 Zr01 119.62(12) . . ?
C009 N004 Zr01 127.53(12) . . ?
C009 N004 C00K 105.98(16) . . ?
C00K N004 Zr01 126.10(12) . . ?
C00I N005 Zr01 122.62(14) . . ?
C00I N005 C00V 117.15(17) . . ?
C00V N005 Zr01 120.09(13) . . ?
C00C N006 Zr01 127.65(12) . . ?
C00C N006 C00W 105.72(16) . . ?
C00W N006 Zr01 126.39(13) . . ?
N003 C007 C00G 122.90(19) . . ?
N002 C008 C00D 120.60(16) . . ?
N002 C008 C00E 120.21(16) . . ?
C00E C008 C00D 119.19(16) . . ?
N004 C009 C00P 123.01(16) . . ?
C00U C009 N004 109.84(18) . . ?
C00U C009 C00P 127.04(19) . . ?
C00B C00A C00D 121.66(18) . . ?
C00L C00B C00A 119.27(18) . . ?
N006 C00C C00Q 122.67(16) . . ?
C00M C00C N006 109.83(17) . . ?
C00M C00C C00Q 127.43(18) . . ?
C008 C00D C00H 119.74(16) . . ?
C00A C00D C008 119.00(17) . . ?
C00A C00D C00H 121.19(17) . . ?
C008 C00E C00F 119.88(16) . . ?
C00L C00E C008 119.06(17) . . ?
C00L C00E C00F 120.97(17) . . ?
C00E C00F C012 109.40(16) . . ?
C00E C00F C013 113.90(17) . . ?
C013 C00F C012 110.80(18) . . ?
C007 C00G C00N 119.05(19) . . ?
C00D C00H C00T 109.81(15) . . ?
C00D C00H C011 113.74(17) . . ?
C011 C00H C00T 110.05(16) . . ?
N005 C00I C00Y 122.7(2) . . ?
C00R C00J C00N 119.2(2) . . ?
N004 C00K C014 122.70(18) . . ?
C00O C00K N004 109.84(18) . . ?
C00O C00K C014 127.43(19) . . ?
C00B C00L C00E 121.81(18) . . ?
C00C C00M C00X 107.32(18) . . ?
C00G C00N C00J 118.80(19) . . ?
C00K C00O C00U 107.14(18) . . ?
N003 C00R C00J 122.98(19) . . ?
C00V C00S C00Z 118.7(2) . . ?
C009 C00U C00O 107.19(18) . . ?
N005 C00V C00S 123.2(2) . . ?
N006 C00W C010 122.23(18) . . ?
C00X C00W N006 109.72(18) . . ?
C00X C00W C010 128.03(19) . . ?
C00W C00X C00M 107.41(18) . . ?
C00Z C00Y C00I 119.2(2) . . ?
C00Y C00Z C00S 119.0(2) . . ?

_olex2_exptl_crystal_mounting_method 'mounted in paratone oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
