# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ls926
_database_code_depnum_ccdc_archive 'CCDC 2358208'
loop_
_audit_author_name
_audit_author_address
'Ben E. Nadeau'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H59 N5 O2 Zr'
_chemical_formula_sum            'C42 H59 N5 O2 Zr'
_chemical_formula_weight         757.16
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.6003(6)
_cell_length_b                   13.7655(7)
_cell_length_c                   15.6971(8)
_cell_angle_alpha                79.490(2)
_cell_angle_beta                 72.182(2)
_cell_angle_gamma                67.933(2)
_cell_volume                     2014.97(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0512 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.9680.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59696
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10307
_reflns_number_total             12351
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         12351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0324
_refine_ls_restrained_S_all      1.012
_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)+(0.0303P)²+0.7671P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0736
_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:
 C4(H4), C1(H1), C34(H34), C31(H31), C37(H37), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C23(H23), C11(H11), C17(H17), C9(H9), C19(H19), C20(H20),
 C7(H7), C8(H8), C21(H21), C22(H22), C14(H14), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C36(H36A,H36B,H36C), C42(H42A,H42B,H42C), C38(H38A,H38B,
 H38C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C30(H30A,H30B,H30C), C29(H29A,
 H29B,H29C), C41(H41A,H41B,H41C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.43244(2) 0.79138(2) 0.71691(2) 0.00860(4) Uani 1 1 d . . . . .
O2 O 0.27304(10) 0.95070(7) 0.73398(7) 0.01280(19) Uani 1 1 d . . . . .
O1 O 0.64059(10) 0.66112(7) 0.70232(7) 0.01183(19) Uani 1 1 d . . . . .
N3 N 0.21826(12) 0.81340(9) 0.80290(8) 0.0116(2) Uani 1 1 d . . . . .
N2 N 0.44470(12) 0.63132(9) 0.77271(8) 0.0108(2) Uani 1 1 d . . . . .
N1 N 0.43175(12) 0.79183(9) 0.58153(8) 0.0111(2) Uani 1 1 d . . . . .
N5 N 0.03757(12) 0.98580(9) 0.79725(8) 0.0117(2) Uani 1 1 d . . . . .
N4 N 0.66105(12) 0.48721(9) 0.72365(8) 0.0113(2) Uani 1 1 d . . . . .
C12 C 0.57867(15) 0.76803(11) 0.42349(10) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.62524(14) 0.86656(10) 0.68918(9) 0.0117(2) Uani 1 1 d . . . . .
H4 H 0.724320 0.816094 0.678042 0.014 Uiso 1 1 calc R U . . .
C25 C 0.17103(14) 0.91654(10) 0.77983(9) 0.0103(2) Uani 1 1 d . . . . .
C18 C 0.30585(14) 0.78771(10) 0.57104(9) 0.0117(2) Uani 1 1 d . . . . .
C3 C 0.56904(14) 0.90333(10) 0.61667(9) 0.0117(2) Uani 1 1 d . . . . .
C27 C 0.14233(14) 0.74849(10) 0.86398(9) 0.0125(3) Uani 1 1 d . . . . .
H27A H 0.095487 0.724145 0.830667 0.015 Uiso 1 1 calc R U . . .
H27B H 0.068272 0.791314 0.911784 0.015 Uiso 1 1 calc R U . . .
C24 C 0.58238(14) 0.58969(10) 0.73430(9) 0.0103(2) Uani 1 1 d . . . . .
C1 C 0.51501(14) 0.83729(10) 0.50162(9) 0.0118(2) Uani 1 1 d . . . . .
H1 H 0.451048 0.906684 0.482086 0.014 Uiso 1 1 calc R U . . .
C34 C 0.59783(15) 0.40912(11) 0.71972(10) 0.0140(3) Uani 1 1 d . . . . .
H34 H 0.493665 0.446046 0.731160 0.017 Uiso 1 1 calc R U . . .
C31 C 0.81701(14) 0.45234(11) 0.70055(10) 0.0147(3) Uani 1 1 d . . . . .
H31 H 0.850846 0.374210 0.699097 0.018 Uiso 1 1 calc R U . . .
C10 C 0.57360(17) 0.82059(13) 1.01890(10) 0.0208(3) Uani 1 1 d . . . . .
H10 H 0.518196 0.844931 1.076102 0.025 Uiso 1 1 calc R U . . .
C26 C 0.35245(14) 0.57960(10) 0.83534(9) 0.0121(3) Uani 1 1 d . . . . .
H26A H 0.409784 0.515967 0.865150 0.015 Uiso 1 1 calc R U . . .
H26B H 0.304021 0.557030 0.801881 0.015 Uiso 1 1 calc R U . . .
C13 C 0.64435(16) 0.66055(12) 0.43810(12) 0.0223(3) Uani 1 1 d . . . . .
H13 H 0.643291 0.629816 0.497524 0.027 Uiso 1 1 calc R U . . .
C23 C 0.22643(15) 0.86020(11) 0.51484(10) 0.0158(3) Uani 1 1 d . . . . .
H23 H 0.260503 0.912876 0.478405 0.019 Uiso 1 1 calc R U . . .
C5 C 0.54622(14) 0.88032(10) 0.78000(9) 0.0118(2) Uani 1 1 d . . . . .
C11 C 0.52548(15) 0.86608(12) 0.94329(10) 0.0157(3) Uani 1 1 d . . . . .
H11 H 0.437115 0.921460 0.949656 0.019 Uiso 1 1 calc R U . . .
C17 C 0.57995(18) 0.81117(13) 0.33604(10) 0.0211(3) Uani 1 1 d . . . . .
H17 H 0.533493 0.884404 0.325389 0.025 Uiso 1 1 calc R U . . .
C9 C 0.70260(18) 0.73951(13) 1.01141(10) 0.0225(3) Uani 1 1 d . . . . .
H9 H 0.735516 0.707779 1.063180 0.027 Uiso 1 1 calc R U . . .
C37 C -0.08776(14) 0.95469(11) 0.81368(10) 0.0132(3) Uani 1 1 d . . . . .
H37 H -0.053781 0.876341 0.814054 0.016 Uiso 1 1 calc R U . . .
C19 C 0.25199(15) 0.70963(11) 0.62118(10) 0.0155(3) Uani 1 1 d . . . . .
H19 H 0.304976 0.657220 0.657510 0.019 Uiso 1 1 calc R U . . .
C40 C 0.01435(15) 1.10026(10) 0.78829(10) 0.0154(3) Uani 1 1 d . . . . .
H40 H -0.090066 1.136561 0.806941 0.019 Uiso 1 1 calc R U . . .
C28 C 0.24145(14) 0.65230(10) 0.90713(9) 0.0124(3) Uani 1 1 d . . . . .
C39 C -0.16018(16) 0.99962(12) 0.73774(11) 0.0191(3) Uani 1 1 d . . . . .
H39A H -0.194878 1.076587 0.735416 0.029 Uiso 1 1 calc R U . . .
H39B H -0.239571 0.974880 0.748439 0.029 Uiso 1 1 calc R U . . .
H39C H -0.092618 0.976263 0.680575 0.029 Uiso 1 1 calc R U . . .
C36 C 0.62260(17) 0.31946(11) 0.79264(12) 0.0224(3) Uani 1 1 d . . . . .
H36A H 0.724158 0.283848 0.785217 0.034 Uiso 1 1 calc R U . . .
H36B H 0.580220 0.269181 0.787799 0.034 Uiso 1 1 calc R U . . .
H36C H 0.579330 0.347765 0.851761 0.034 Uiso 1 1 calc R U . . .
C20 C 0.12309(16) 0.70729(12) 0.61888(11) 0.0195(3) Uani 1 1 d . . . . .
H20 H 0.087813 0.655168 0.655293 0.023 Uiso 1 1 calc R U . . .
C6 C 0.60417(14) 0.83233(11) 0.85724(9) 0.0123(3) Uani 1 1 d . . . . .
C2 C 0.63211(15) 0.85625(11) 0.52760(9) 0.0130(3) Uani 1 1 d . . . . .
H2A H 0.710029 0.789034 0.531932 0.016 Uiso 1 1 calc R U . . .
H2B H 0.670298 0.904758 0.481554 0.016 Uiso 1 1 calc R U . . .
C42 C 0.06461(17) 1.14468(12) 0.69236(11) 0.0220(3) Uani 1 1 d . . . . .
H42A H 0.167891 1.117934 0.673353 0.033 Uiso 1 1 calc R U . . .
H42B H 0.030899 1.221603 0.690327 0.033 Uiso 1 1 calc R U . . .
H42C H 0.027234 1.122927 0.651982 0.033 Uiso 1 1 calc R U . . .
C38 C -0.18912(15) 0.98425(12) 0.90511(10) 0.0197(3) Uani 1 1 d . . . . .
H38A H -0.139203 0.952410 0.952002 0.030 Uiso 1 1 calc R U . . .
H38B H -0.267479 0.958470 0.915411 0.030 Uiso 1 1 calc R U . . .
H38C H -0.225884 1.060896 0.906720 0.030 Uiso 1 1 calc R U . . .
C33 C 0.86634(16) 0.47252(13) 0.77497(11) 0.0231(3) Uani 1 1 d . . . . .
H33A H 0.836741 0.548439 0.779026 0.035 Uiso 1 1 calc R U . . .
H33B H 0.969367 0.442007 0.761587 0.035 Uiso 1 1 calc R U . . .
H33C H 0.824674 0.440100 0.832204 0.035 Uiso 1 1 calc R U . . .
C7 C 0.73513(15) 0.75138(11) 0.85119(10) 0.0156(3) Uani 1 1 d . . . . .
H7 H 0.792190 0.727551 0.794122 0.019 Uiso 1 1 calc R U . . .
C32 C 0.88623(16) 0.49384(13) 0.60796(11) 0.0231(3) Uani 1 1 d . . . . .
H32A H 0.847261 0.482765 0.562873 0.035 Uiso 1 1 calc R U . . .
H32B H 0.988210 0.456231 0.593452 0.035 Uiso 1 1 calc R U . . .
H32C H 0.867581 0.569138 0.608198 0.035 Uiso 1 1 calc R U . . .
C8 C 0.78264(16) 0.70557(12) 0.92719(10) 0.0196(3) Uani 1 1 d . . . . .
H8 H 0.871037 0.650307 0.921459 0.024 Uiso 1 1 calc R U . . .
C30 C 0.31143(16) 0.68604(12) 0.96289(10) 0.0182(3) Uani 1 1 d . . . . .
H30A H 0.369508 0.726131 0.923816 0.027 Uiso 1 1 calc R U . . .
H30B H 0.371011 0.623575 0.991214 0.027 Uiso 1 1 calc R U . . .
H30C H 0.238633 0.730058 1.009371 0.027 Uiso 1 1 calc R U . . .
C29 C 0.15184(15) 0.58835(11) 0.96837(10) 0.0177(3) Uani 1 1 d . . . . .
H29A H 0.075720 0.632983 1.013137 0.027 Uiso 1 1 calc R U . . .
H29B H 0.211309 0.528144 0.998834 0.027 Uiso 1 1 calc R U . . .
H29C H 0.111344 0.563156 0.932169 0.027 Uiso 1 1 calc R U . . .
C21 C 0.04541(15) 0.78016(12) 0.56405(11) 0.0198(3) Uani 1 1 d . . . . .
H21 H -0.042427 0.778359 0.562210 0.024 Uiso 1 1 calc R U . . .
C41 C 0.07386(17) 1.12761(13) 0.85411(12) 0.0238(3) Uani 1 1 d . . . . .
H41A H 0.033047 1.102895 0.915206 0.036 Uiso 1 1 calc R U . . .
H41B H 0.050192 1.203987 0.850569 0.036 Uiso 1 1 calc R U . . .
H41C H 0.176562 1.093528 0.838833 0.036 Uiso 1 1 calc R U . . .
C22 C 0.09907(16) 0.85580(12) 0.51193(11) 0.0199(3) Uani 1 1 d . . . . .
H22 H 0.047588 0.905614 0.473438 0.024 Uiso 1 1 calc R U . . .
C14 C 0.71184(18) 0.59752(14) 0.36602(14) 0.0309(4) Uani 1 1 d . . . . .
H14 H 0.756064 0.523930 0.376477 0.037 Uiso 1 1 calc R U . . .
C35 C 0.65095(18) 0.36836(13) 0.62623(11) 0.0254(3) Uani 1 1 d . . . . .
H35A H 0.632414 0.427843 0.581264 0.038 Uiso 1 1 calc R U . . .
H35B H 0.601868 0.321512 0.623874 0.038 Uiso 1 1 calc R U . . .
H35C H 0.752568 0.329621 0.613686 0.038 Uiso 1 1 calc R U . . .
C16 C 0.64838(19) 0.74846(15) 0.26399(11) 0.0284(4) Uani 1 1 d . . . . .
H16 H 0.649510 0.778924 0.204490 0.034 Uiso 1 1 calc R U . . .
C15 C 0.71460(18) 0.64191(16) 0.27917(13) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.762108 0.598969 0.230051 0.039 Uiso 1 1 calc R U . . .
H3 H 0.4796(19) 0.9598(14) 0.6217(12) 0.019(4) Uiso 1 1 d . . . . .
H5 H 0.4641(17) 0.9418(13) 0.7913(11) 0.012(4) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O2 2.2112(9) . ?
Zr1 O1 2.2369(9) . ?
Zr1 N3 2.1966(11) . ?
Zr1 N2 2.1885(11) . ?
Zr1 N1 2.1262(12) . ?
Zr1 C4 2.5134(13) . ?
Zr1 C25 2.6422(13) . ?
Zr1 C3 2.5189(13) . ?
Zr1 C24 2.6424(13) . ?
Zr1 C5 2.4934(14) . ?
O2 C25 1.3002(16) . ?
O1 C24 1.2984(16) . ?
N3 C25 1.3367(16) . ?
N3 C27 1.4564(17) . ?
N2 C24 1.3345(17) . ?
N2 C26 1.4523(17) . ?
N1 C18 1.4165(17) . ?
N1 C1 1.4816(17) . ?
N5 C25 1.3528(17) . ?
N5 C37 1.4807(17) . ?
N5 C40 1.4872(17) . ?
N4 C24 1.3529(16) . ?
N4 C34 1.4830(17) . ?
N4 C31 1.4817(17) . ?
C12 C1 1.5181(19) . ?
C12 C13 1.388(2) . ?
C12 C17 1.391(2) . ?
C4 H4 1.0000 . ?
C4 C3 1.3728(19) . ?
C4 C5 1.4208(19) . ?
C18 C23 1.4087(19) . ?
C18 C19 1.4064(19) . ?
C3 C2 1.5016(19) . ?
C3 H3 0.966(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.5424(19) . ?
C1 H1 1.0000 . ?
C1 C2 1.5386(19) . ?
C34 H34 1.0000 . ?
C34 C36 1.526(2) . ?
C34 C35 1.531(2) . ?
C31 H31 1.0000 . ?
C31 C33 1.522(2) . ?
C31 C32 1.529(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(2) . ?
C10 C9 1.390(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C28 1.5399(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(2) . ?
C5 C6 1.4636(19) . ?
C5 H5 0.955(16) . ?
C11 H11 0.9500 . ?
C11 C6 1.4087(19) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.388(2) . ?
C37 H37 1.0000 . ?
C37 C39 1.526(2) . ?
C37 C38 1.523(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(2) . ?
C40 H40 1.0000 . ?
C40 C42 1.531(2) . ?
C40 C41 1.525(2) . ?
C28 C30 1.529(2) . ?
C28 C29 1.5368(19) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(2) . ?
C6 C7 1.4048(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.389(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C8 H8 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.385(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.379(3) . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zr1 O1 159.93(4) . . ?
O2 Zr1 C4 90.05(4) . . ?
O2 Zr1 C25 29.40(4) . . ?
O2 Zr1 C3 78.57(4) . . ?
O2 Zr1 C24 165.89(4) . . ?
O2 Zr1 C5 77.73(4) . . ?
O1 Zr1 C4 70.29(4) . . ?
O1 Zr1 C25 163.56(4) . . ?
O1 Zr1 C3 86.13(4) . . ?
O1 Zr1 C24 29.39(4) . . ?
O1 Zr1 C5 83.31(4) . . ?
N3 Zr1 O2 59.43(4) . . ?
N3 Zr1 O1 134.84(4) . . ?
N3 Zr1 C4 139.31(4) . . ?
N3 Zr1 C25 30.33(4) . . ?
N3 Zr1 C3 137.97(4) . . ?
N3 Zr1 C24 107.38(4) . . ?
N3 Zr1 C5 108.87(4) . . ?
N2 Zr1 O2 136.51(4) . . ?
N2 Zr1 O1 59.14(4) . . ?
N2 Zr1 N3 77.20(4) . . ?
N2 Zr1 C4 125.15(4) . . ?
N2 Zr1 C25 107.49(4) . . ?
N2 Zr1 C3 144.80(4) . . ?
N2 Zr1 C24 30.25(4) . . ?
N2 Zr1 C5 116.70(4) . . ?
N1 Zr1 O2 93.72(4) . . ?
N1 Zr1 O1 93.25(4) . . ?
N1 Zr1 N3 108.71(4) . . ?
N1 Zr1 N2 103.68(4) . . ?
N1 Zr1 C4 98.73(4) . . ?
N1 Zr1 C25 99.69(4) . . ?
N1 Zr1 C3 70.31(4) . . ?
N1 Zr1 C24 95.67(4) . . ?
N1 Zr1 C5 129.42(4) . . ?
C4 Zr1 C25 117.13(4) . . ?
C4 Zr1 C3 31.66(4) . . ?
C4 Zr1 C24 98.89(4) . . ?
C25 Zr1 C24 137.70(4) . . ?
C3 Zr1 C25 107.70(4) . . ?
C3 Zr1 C24 114.57(4) . . ?
C5 Zr1 C4 32.97(4) . . ?
C5 Zr1 C25 96.03(4) . . ?
C5 Zr1 C3 59.12(4) . . ?
C5 Zr1 C24 104.03(4) . . ?
C25 O2 Zr1 94.00(8) . . ?
C24 O1 Zr1 92.89(7) . . ?
C25 N3 Zr1 93.60(8) . . ?
C25 N3 C27 128.98(11) . . ?
C27 N3 Zr1 137.42(8) . . ?
C24 N2 Zr1 94.04(8) . . ?
C24 N2 C26 128.13(11) . . ?
C26 N2 Zr1 137.57(8) . . ?
C18 N1 Zr1 114.45(8) . . ?
C18 N1 C1 114.72(11) . . ?
C1 N1 Zr1 125.92(8) . . ?
C25 N5 C37 123.11(11) . . ?
C25 N5 C40 119.17(11) . . ?
C37 N5 C40 117.24(10) . . ?
C24 N4 C34 121.67(11) . . ?
C24 N4 C31 120.61(11) . . ?
C31 N4 C34 116.98(11) . . ?
C13 C12 C1 119.95(13) . . ?
C13 C12 C17 118.88(14) . . ?
C17 C12 C1 121.06(13) . . ?
Zr1 C4 H4 117.3 . . ?
C3 C4 Zr1 74.39(8) . . ?
C3 C4 H4 117.3 . . ?
C3 C4 C5 124.52(13) . . ?
C5 C4 Zr1 72.74(8) . . ?
C5 C4 H4 117.3 . . ?
O2 C25 Zr1 56.60(6) . . ?
O2 C25 N3 111.90(11) . . ?
O2 C25 N5 118.55(12) . . ?
N3 C25 Zr1 56.07(7) . . ?
N3 C25 N5 129.55(12) . . ?
N5 C25 Zr1 170.27(10) . . ?
C23 C18 N1 123.85(12) . . ?
C19 C18 N1 119.33(12) . . ?
C19 C18 C23 116.78(13) . . ?
Zr1 C3 H3 86.8(10) . . ?
C4 C3 Zr1 73.95(8) . . ?
C4 C3 C2 124.40(13) . . ?
C4 C3 H3 120.6(10) . . ?
C2 C3 Zr1 106.21(8) . . ?
C2 C3 H3 114.8(10) . . ?
N3 C27 H27A 109.3 . . ?
N3 C27 H27B 109.3 . . ?
N3 C27 C28 111.80(11) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
O1 C24 Zr1 57.72(6) . . ?
O1 C24 N2 112.12(11) . . ?
O1 C24 N4 119.61(12) . . ?
N2 C24 Zr1 55.70(7) . . ?
N2 C24 N4 128.23(12) . . ?
N4 C24 Zr1 167.27(10) . . ?
N1 C1 C12 112.69(11) . . ?
N1 C1 H1 108.3 . . ?
N1 C1 C2 109.11(11) . . ?
C12 C1 H1 108.3 . . ?
C12 C1 C2 110.05(11) . . ?
C2 C1 H1 108.3 . . ?
N4 C34 H34 107.4 . . ?
N4 C34 C36 111.64(12) . . ?
N4 C34 C35 111.03(12) . . ?
C36 C34 H34 107.4 . . ?
C36 C34 C35 111.70(13) . . ?
C35 C34 H34 107.4 . . ?
N4 C31 H31 105.9 . . ?
N4 C31 C33 110.73(12) . . ?
N4 C31 C32 115.11(12) . . ?
C33 C31 H31 105.9 . . ?
C33 C31 C32 112.46(13) . . ?
C32 C31 H31 105.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.28(14) . . ?
C9 C10 H10 119.9 . . ?
N2 C26 H26A 109.2 . . ?
N2 C26 H26B 109.2 . . ?
N2 C26 C28 111.92(11) . . ?
H26A C26 H26B 107.9 . . ?
C28 C26 H26A 109.2 . . ?
C28 C26 H26B 109.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.32(16) . . ?
C14 C13 H13 119.8 . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 120.98(14) . . ?
C22 C23 H23 119.5 . . ?
Zr1 C5 H5 93.3(10) . . ?
C4 C5 Zr1 74.29(8) . . ?
C4 C5 C6 124.16(12) . . ?
C4 C5 H5 116.9(10) . . ?
C6 C5 Zr1 121.39(9) . . ?
C6 C5 H5 115.1(10) . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C6 121.72(14) . . ?
C6 C11 H11 119.1 . . ?
C12 C17 H17 119.6 . . ?
C16 C17 C12 120.83(16) . . ?
C16 C17 H17 119.6 . . ?
C10 C9 H9 120.5 . . ?
C8 C9 C10 119.05(14) . . ?
C8 C9 H9 120.5 . . ?
N5 C37 H37 107.3 . . ?
N5 C37 C39 110.98(11) . . ?
N5 C37 C38 111.64(12) . . ?
C39 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C38 C37 C39 112.07(12) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.59(13) . . ?
C20 C19 H19 119.2 . . ?
N5 C40 H40 106.2 . . ?
N5 C40 C42 114.53(12) . . ?
N5 C40 C41 111.01(12) . . ?
C42 C40 H40 106.2 . . ?
C41 C40 H40 106.2 . . ?
C41 C40 C42 112.13(13) . . ?
C26 C28 C27 110.91(11) . . ?
C30 C28 C27 111.20(11) . . ?
C30 C28 C26 111.11(11) . . ?
C30 C28 C29 109.36(12) . . ?
C29 C28 C27 107.55(11) . . ?
C29 C28 C26 106.51(11) . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.77(14) . . ?
C21 C20 H20 119.6 . . ?
C11 C6 C5 119.56(13) . . ?
C7 C6 C5 123.48(12) . . ?
C7 C6 C11 116.95(13) . . ?
C3 C2 C1 107.86(11) . . ?
C3 C2 H2A 110.1 . . ?
C3 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
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 . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.16(13) . . ?
C8 C7 H7 119.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C8 C7 120.83(14) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.41(14) . . ?
C22 C21 H21 120.8 . . ?
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 . . ?
C23 C22 H22 119.3 . . ?
C21 C22 C23 121.40(14) . . ?
C21 C22 H22 119.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.14(17) . . ?
C15 C14 H14 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.82(17) . . ?
C15 C16 H16 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.00(16) . . ?
C16 C15 H15 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr1 O2 C25 N3 9.74(11) . . . . ?
Zr1 O2 C25 N5 -170.16(11) . . . . ?
Zr1 O1 C24 N2 -12.55(11) . . . . ?
Zr1 O1 C24 N4 165.48(11) . . . . ?
Zr1 N3 C25 O2 -9.81(11) . . . . ?
Zr1 N3 C25 N5 170.09(13) . . . . ?
Zr1 N3 C27 C28 28.26(19) . . . . ?
Zr1 N2 C24 O1 12.85(11) . . . . ?
Zr1 N2 C24 N4 -164.97(13) . . . . ?
Zr1 N2 C26 C28 -29.27(19) . . . . ?
Zr1 N1 C18 C23 126.69(12) . . . . ?
Zr1 N1 C18 C19 -51.02(15) . . . . ?
Zr1 N1 C1 C12 138.31(10) . . . . ?
Zr1 N1 C1 C2 15.76(15) . . . . ?
Zr1 C4 C3 C2 -98.91(12) . . . . ?
Zr1 C4 C5 C6 117.59(13) . . . . ?
Zr1 C3 C2 C1 47.94(12) . . . . ?
Zr1 C5 C6 C11 -100.07(13) . . . . ?
Zr1 C5 C6 C7 78.58(15) . . . . ?
N3 C27 C28 C26 -62.73(15) . . . . ?
N3 C27 C28 C30 61.46(15) . . . . ?
N3 C27 C28 C29 -178.83(11) . . . . ?
N2 C26 C28 C27 63.27(15) . . . . ?
N2 C26 C28 C30 -60.96(15) . . . . ?
N2 C26 C28 C29 -179.98(11) . . . . ?
N1 C18 C23 C22 -175.82(13) . . . . ?
N1 C18 C19 C20 174.71(13) . . . . ?
N1 C1 C2 C3 -43.20(14) . . . . ?
C12 C1 C2 C3 -167.33(11) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C12 C17 C16 C15 0.7(2) . . . . ?
C4 C3 C2 C1 129.32(14) . . . . ?
C4 C5 C6 C11 168.16(13) . . . . ?
C4 C5 C6 C7 -13.2(2) . . . . ?
C25 N3 C27 C28 -152.28(13) . . . . ?
C25 N5 C37 C39 -112.50(14) . . . . ?
C25 N5 C37 C38 121.70(14) . . . . ?
C25 N5 C40 C42 65.93(17) . . . . ?
C25 N5 C40 C41 -62.30(17) . . . . ?
C18 N1 C1 C12 -68.03(15) . . . . ?
C18 N1 C1 C2 169.42(11) . . . . ?
C18 C23 C22 C21 0.0(2) . . . . ?
C18 C19 C20 C21 2.4(2) . . . . ?
C3 C4 C5 Zr1 56.24(12) . . . . ?
C3 C4 C5 C6 173.82(13) . . . . ?
C27 N3 C25 Zr1 -179.64(16) . . . . ?
C27 N3 C25 O2 170.56(13) . . . . ?
C27 N3 C25 N5 -9.6(2) . . . . ?
C24 N2 C26 C28 143.27(13) . . . . ?
C24 N4 C34 C36 -121.99(14) . . . . ?
C24 N4 C34 C35 112.65(14) . . . . ?
C24 N4 C31 C33 63.10(17) . . . . ?
C24 N4 C31 C32 -65.84(17) . . . . ?
C1 N1 C18 C23 -30.06(18) . . . . ?
C1 N1 C18 C19 152.23(12) . . . . ?
C1 C12 C13 C14 -175.38(14) . . . . ?
C1 C12 C17 C16 174.75(14) . . . . ?
C34 N4 C24 Zr1 -77.8(5) . . . . ?
C34 N4 C24 O1 -152.01(12) . . . . ?
C34 N4 C24 N2 25.7(2) . . . . ?
C34 N4 C31 C33 -126.59(13) . . . . ?
C34 N4 C31 C32 104.47(15) . . . . ?
C31 N4 C24 Zr1 92.1(4) . . . . ?
C31 N4 C24 O1 17.84(19) . . . . ?
C31 N4 C24 N2 -164.48(13) . . . . ?
C31 N4 C34 C36 67.81(15) . . . . ?
C31 N4 C34 C35 -57.55(16) . . . . ?
C10 C11 C6 C5 177.74(13) . . . . ?
C10 C11 C6 C7 -1.0(2) . . . . ?
C10 C9 C8 C7 -0.2(2) . . . . ?
C26 N2 C24 Zr1 -174.96(16) . . . . ?
C26 N2 C24 O1 -162.11(13) . . . . ?
C26 N2 C24 N4 20.1(2) . . . . ?
C13 C12 C1 N1 -45.00(18) . . . . ?
C13 C12 C1 C2 77.03(16) . . . . ?
C13 C12 C17 C16 -1.4(2) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C23 C18 C19 C20 -3.2(2) . . . . ?
C5 C4 C3 Zr1 -55.52(12) . . . . ?
C5 C4 C3 C2 -154.43(13) . . . . ?
C5 C6 C7 C8 -177.31(13) . . . . ?
C11 C10 C9 C8 0.5(2) . . . . ?
C11 C6 C7 C8 1.4(2) . . . . ?
C17 C12 C1 N1 138.88(14) . . . . ?
C17 C12 C1 C2 -99.09(16) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C17 C16 C15 C14 0.5(3) . . . . ?
C9 C10 C11 C6 0.1(2) . . . . ?
C37 N5 C25 O2 154.02(12) . . . . ?
C37 N5 C25 N3 -25.9(2) . . . . ?
C37 N5 C40 C42 -106.40(14) . . . . ?
C37 N5 C40 C41 125.36(13) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C40 N5 C25 O2 -17.85(19) . . . . ?
C40 N5 C25 N3 162.27(14) . . . . ?
C40 N5 C37 C39 59.50(16) . . . . ?
C40 N5 C37 C38 -66.30(16) . . . . ?
C20 C21 C22 C23 -0.9(2) . . . . ?
C6 C7 C8 C9 -0.8(2) . . . . ?

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

data_mo_ls933_0m
_database_code_depnum_ccdc_archive 'CCDC 2358209'
loop_
_audit_author_name
_audit_author_address
'Olivia V. Adamczyk'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H57 N5 O2 Zr'
_chemical_formula_sum            'C37 H57 N5 O2 Zr'
_chemical_formula_weight         695.09
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4694(7)
_cell_length_b                   13.7275(10)
_cell_length_c                   14.5277(11)
_cell_angle_alpha                96.630(2)
_cell_angle_beta                 103.052(2)
_cell_angle_gamma                109.933(2)
_cell_volume                     1869.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0606 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8751.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53872
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.639
_diffrn_reflns_theta_min         1.614
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9331
_reflns_number_total             11493
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         11493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.029
_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)+(0.0458P)²+0.1789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0915
_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:
 C26(H26), C3(H3), C32(H32), C29(H29), C1(H1), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C5(H5A,H5B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C18(H18), C10(H10), C11(H11), C9(H9), C15(H15), C17(H17),
 C14(H14), C16(H16)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C28(H28A,H28B,
 H28C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C24(H24A,H24B,H24C), C27(H27A,
 H27B,H27C), C37(H37A,H37B,H37C), C6(H6A,H6B,H6C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.37074(2) 0.31954(2) 0.76655(2) 0.01154(5) Uani 1 1 d . . . . .
O1 O 0.38043(12) 0.48555(9) 0.77607(9) 0.0163(2) Uani 1 1 d . . . . .
O2 O 0.42946(12) 0.17854(9) 0.76366(9) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.21533(14) 0.36994(10) 0.81883(10) 0.0128(3) Uani 1 1 d . . . . .
N3 N 0.24303(14) 0.17561(10) 0.80821(10) 0.0125(3) Uani 1 1 d . . . . .
N1 N 0.30139(14) 0.29126(11) 0.61251(11) 0.0148(3) Uani 1 1 d . . . . .
N5 N 0.28779(14) 0.01439(10) 0.77326(11) 0.0143(3) Uani 1 1 d . . . . .
N4 N 0.20256(14) 0.53959(10) 0.79134(11) 0.0144(3) Uani 1 1 d . . . . .
C19 C 0.26117(16) 0.46520(12) 0.79662(12) 0.0129(3) Uani 1 1 d . . . . .
C4 C 0.63696(17) 0.38095(13) 0.78351(15) 0.0198(4) Uani 1 1 d . . . . .
C21 C 0.09186(17) 0.31987(12) 0.85163(12) 0.0139(3) Uani 1 1 d . . . . .
H21A H 0.007042 0.287521 0.794952 0.017 Uiso 1 1 calc R U . . .
H21B H 0.077179 0.374697 0.893781 0.017 Uiso 1 1 calc R U . . .
C26 C 0.05423(17) 0.51838(12) 0.79133(13) 0.0163(3) Uani 1 1 d . . . . .
H26 H 0.006231 0.440127 0.784206 0.020 Uiso 1 1 calc R U . . .
C20 C 0.31598(16) 0.11950(12) 0.78273(12) 0.0122(3) Uani 1 1 d . . . . .
C34 C 0.08880(19) -0.14938(13) 0.67345(13) 0.0186(3) Uani 1 1 d . . . . .
H34A H 0.087086 -0.115157 0.617846 0.028 Uiso 1 1 calc R U . . .
H34B H -0.007612 -0.196917 0.668984 0.028 Uiso 1 1 calc R U . . .
H34C H 0.149419 -0.190276 0.673723 0.028 Uiso 1 1 calc R U . . .
C7 C 0.33168(18) 0.27763(14) 0.44619(14) 0.0195(3) Uani 1 1 d . . . . .
C30 C 0.42063(19) 0.70221(13) 0.86856(14) 0.0232(4) Uani 1 1 d . . . . .
H30A H 0.393340 0.702281 0.928801 0.035 Uiso 1 1 calc R U . . .
H30B H 0.469003 0.775397 0.863251 0.035 Uiso 1 1 calc R U . . .
H30C H 0.484488 0.664025 0.868694 0.035 Uiso 1 1 calc R U . . .
C23 C 0.10709(18) 0.23425(12) 0.90740(12) 0.0142(3) Uani 1 1 d . . . . .
C3 C 0.57509(17) 0.40710(13) 0.70097(14) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.599750 0.485245 0.708791 0.021 Uiso 1 1 calc R U . . .
C32 C 0.14686(17) -0.06542(12) 0.76605(12) 0.0138(3) Uani 1 1 d . . . . .
H32 H 0.080503 -0.027302 0.764277 0.017 Uiso 1 1 calc R U . . .
C31 C 0.32239(19) 0.65112(13) 0.68626(14) 0.0207(4) Uani 1 1 d . . . . .
H31A H 0.390148 0.617103 0.682788 0.031 Uiso 1 1 calc R U . . .
H31B H 0.363605 0.725018 0.680432 0.031 Uiso 1 1 calc R U . . .
H31C H 0.235110 0.613420 0.633457 0.031 Uiso 1 1 calc R U . . .
C22 C 0.11932(16) 0.14244(11) 0.84360(12) 0.0121(3) Uani 1 1 d . . . . .
H22A H 0.123755 0.087452 0.881318 0.014 Uiso 1 1 calc R U . . .
H22B H 0.033257 0.110211 0.787809 0.014 Uiso 1 1 calc R U . . .
C13 C 0.15722(18) 0.27828(14) 0.58407(13) 0.0172(3) Uani 1 1 d . . . . .
C28 C -0.02769(19) 0.54946(14) 0.70650(15) 0.0224(4) Uani 1 1 d . . . . .
H28A H 0.007884 0.626862 0.715780 0.034 Uiso 1 1 calc R U . . .
H28B H -0.128606 0.522116 0.702949 0.034 Uiso 1 1 calc R U . . .
H28C H -0.014930 0.519341 0.646304 0.034 Uiso 1 1 calc R U . . .
C29 C 0.28857(17) 0.64770(12) 0.78297(13) 0.0168(3) Uani 1 1 d . . . . .
H29 H 0.228336 0.690344 0.785770 0.020 Uiso 1 1 calc R U . . .
C8 C 0.2947(2) 0.16765(15) 0.42611(15) 0.0242(4) Uani 1 1 d . . . . .
H8 H 0.299363 0.131056 0.477651 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2337(2) 0.28169(14) 0.99757(13) 0.0227(4) Uani 1 1 d . . . . .
H25A H 0.320619 0.312780 0.978645 0.034 Uiso 1 1 calc R U . . .
H25B H 0.240919 0.225928 1.032477 0.034 Uiso 1 1 calc R U . . .
H25C H 0.221034 0.336825 1.039497 0.034 Uiso 1 1 calc R U . . .
C12 C 0.3212(2) 0.32846(15) 0.36968(14) 0.0235(4) Uani 1 1 d . . . . .
H12 H 0.343786 0.402754 0.382241 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1507(2) -0.11385(13) 0.85565(13) 0.0216(4) Uani 1 1 d . . . . .
H33A H 0.219632 -0.148047 0.862155 0.032 Uiso 1 1 calc R U . . .
H33B H 0.056594 -0.166624 0.849209 0.032 Uiso 1 1 calc R U . . .
H33C H 0.178366 -0.057959 0.913095 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1094(2) 0.35162(15) 0.54189(14) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.174314 0.409143 0.524796 0.027 Uiso 1 1 calc R U . . .
C1 C 0.38661(18) 0.34022(13) 0.54978(13) 0.0176(3) Uani 1 1 d . . . . .
H1 H 0.384308 0.412368 0.549082 0.021 Uiso 1 1 calc R U . . .
C24 C -0.0302(2) 0.18691(13) 0.93562(15) 0.0225(4) Uani 1 1 d . . . . .
H24A H -0.042567 0.242504 0.977182 0.034 Uiso 1 1 calc R U . . .
H24B H -0.025048 0.130774 0.970543 0.034 Uiso 1 1 calc R U . . .
H24C H -0.110709 0.157169 0.877175 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2429(2) 0.16457(17) 0.25486(15) 0.0284(4) Uani 1 1 d . . . . .
H10 H 0.213473 0.126445 0.189964 0.034 Uiso 1 1 calc R U . . .
C35 C 0.39903(19) -0.02671(13) 0.76280(15) 0.0215(4) Uani 1 1 d . . . . .
H35 H 0.358329 -0.103911 0.763292 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2782(2) 0.27277(17) 0.27465(15) 0.0288(4) Uani 1 1 d . . . . .
H11 H 0.273015 0.309360 0.223126 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2511(2) 0.11180(16) 0.33109(16) 0.0284(4) Uani 1 1 d . . . . .
H9 H 0.226700 0.037301 0.318065 0.034 Uiso 1 1 calc R U . . .
C5 C 0.60766(18) 0.41075(14) 0.87206(14) 0.0211(4) Uani 1 1 d . . . . .
H5A H 0.635644 0.487841 0.895085 0.025 Uiso 1 1 calc R U . . .
H5B H 0.635538 0.375681 0.924622 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0464(2) 0.57112(14) 0.88728(15) 0.0243(4) Uani 1 1 d . . . . .
H27A H 0.092709 0.545390 0.940116 0.036 Uiso 1 1 calc R U . . .
H27B H -0.053090 0.553658 0.885741 0.036 Uiso 1 1 calc R U . . .
H27C H 0.094474 0.648143 0.897554 0.036 Uiso 1 1 calc R U . . .
C2 C 0.54084(18) 0.35347(13) 0.59738(14) 0.0199(4) Uani 1 1 d . . . . .
H2A H 0.549406 0.283574 0.593300 0.024 Uiso 1 1 calc R U . . .
H2B H 0.605952 0.397420 0.564994 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4324(2) -0.02066(15) 0.66587(17) 0.0312(5) Uani 1 1 d . . . . .
H37A H 0.343866 -0.050913 0.613232 0.047 Uiso 1 1 calc R U . . .
H37B H 0.492219 -0.060734 0.658090 0.047 Uiso 1 1 calc R U . . .
H37C H 0.482455 0.053556 0.664221 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0851(2) 0.18316(19) 0.58582(14) 0.0313(5) Uani 1 1 d . . . . .
H15 H -0.151898 0.125109 0.600958 0.038 Uiso 1 1 calc R U . . .
C6 C 0.71142(19) 0.30436(15) 0.77922(18) 0.0307(5) Uani 1 1 d . . . . .
H6A H 0.705001 0.267529 0.832920 0.046 Uiso 1 1 calc R U . . .
H6B H 0.811268 0.343423 0.784158 0.046 Uiso 1 1 calc R U . . .
H6C H 0.666303 0.252459 0.717795 0.046 Uiso 1 1 calc R U . . .
C17 C -0.0306(2) 0.34107(17) 0.52499(15) 0.0294(4) Uani 1 1 d . . . . .
H17 H -0.060106 0.391942 0.497154 0.035 Uiso 1 1 calc R U . . .
C14 C 0.05591(19) 0.19122(16) 0.60252(14) 0.0241(4) Uani 1 1 d . . . . .
H14 H 0.082757 0.137398 0.626448 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5309(2) 0.02155(15) 0.84909(18) 0.0318(5) Uani 1 1 d . . . . .
H36A H 0.578271 0.097019 0.850418 0.048 Uiso 1 1 calc R U . . .
H36B H 0.595668 -0.014761 0.843517 0.048 Uiso 1 1 calc R U . . .
H36C H 0.503676 0.013433 0.908869 0.048 Uiso 1 1 calc R U . . .
C16 C -0.1282(2) 0.25780(19) 0.54795(15) 0.0327(5) Uani 1 1 d . . . . .
H16 H -0.223518 0.252195 0.537728 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.2330(11) . ?
Zr1 O2 2.2205(11) . ?
Zr1 N2 2.2153(14) . ?
Zr1 N3 2.2132(13) . ?
Zr1 N1 2.1353(15) . ?
Zr1 C19 2.6634(16) . ?
Zr1 C4 2.5650(16) . ?
Zr1 C20 2.6572(15) . ?
Zr1 C3 2.5222(16) . ?
Zr1 C5 2.4066(18) . ?
O1 C19 1.2946(19) . ?
O2 C20 1.2996(18) . ?
N2 C19 1.3356(19) . ?
N2 C21 1.455(2) . ?
N3 C20 1.333(2) . ?
N3 C22 1.4498(19) . ?
N1 C13 1.414(2) . ?
N1 C1 1.476(2) . ?
N5 C20 1.3540(19) . ?
N5 C32 1.480(2) . ?
N5 C35 1.485(2) . ?
N4 C19 1.3598(19) . ?
N4 C26 1.479(2) . ?
N4 C29 1.4860(19) . ?
C4 C3 1.376(3) . ?
C4 C5 1.435(3) . ?
C4 C6 1.511(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C23 1.534(2) . ?
C26 H26 1.0000 . ?
C26 C28 1.526(2) . ?
C26 C27 1.528(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C32 1.517(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.382(3) . ?
C7 C1 1.519(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.523(3) . ?
C23 C22 1.536(2) . ?
C23 C25 1.526(3) . ?
C23 C24 1.532(2) . ?
C3 H3 1.0000 . ?
C3 C2 1.502(3) . ?
C32 H32 1.0000 . ?
C32 C33 1.527(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C29 1.526(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C13 C18 1.410(3) . ?
C13 C14 1.401(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C11 1.391(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.544(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C11 1.380(3) . ?
C10 C9 1.394(3) . ?
C35 H35 1.0000 . ?
C35 C37 1.530(3) . ?
C35 C36 1.523(3) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.404(3) . ?
C15 C16 1.374(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.381(3) . ?
C14 H14 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C16 H16 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zr1 C19 28.99(4) . . ?
O1 Zr1 C4 91.28(5) . . ?
O1 Zr1 C20 165.66(5) . . ?
O1 Zr1 C3 76.58(5) . . ?
O1 Zr1 C5 81.32(5) . . ?
O2 Zr1 O1 163.00(4) . . ?
O2 Zr1 C19 165.84(5) . . ?
O2 Zr1 C4 71.73(5) . . ?
O2 Zr1 C20 29.19(4) . . ?
O2 Zr1 C3 88.63(5) . . ?
O2 Zr1 C5 83.87(5) . . ?
N2 Zr1 O1 58.57(4) . . ?
N2 Zr1 O2 135.99(4) . . ?
N2 Zr1 C19 30.02(5) . . ?
N2 Zr1 C4 141.31(5) . . ?
N2 Zr1 C20 107.50(5) . . ?
N2 Zr1 C3 135.09(5) . . ?
N2 Zr1 C5 111.92(6) . . ?
N3 Zr1 O1 135.87(5) . . ?
N3 Zr1 O2 58.91(4) . . ?
N3 Zr1 N2 77.47(5) . . ?
N3 Zr1 C19 107.43(5) . . ?
N3 Zr1 C4 125.43(5) . . ?
N3 Zr1 C20 30.03(5) . . ?
N3 Zr1 C3 147.44(5) . . ?
N3 Zr1 C5 114.81(6) . . ?
N1 Zr1 O1 90.25(5) . . ?
N1 Zr1 O2 92.38(5) . . ?
N1 Zr1 N2 106.15(5) . . ?
N1 Zr1 N3 106.50(5) . . ?
N1 Zr1 C19 95.54(5) . . ?
N1 Zr1 C4 96.78(6) . . ?
N1 Zr1 C20 97.59(5) . . ?
N1 Zr1 C3 69.50(6) . . ?
N1 Zr1 C5 128.26(6) . . ?
C4 Zr1 C19 118.74(5) . . ?
C4 Zr1 C20 99.64(5) . . ?
C20 Zr1 C19 137.43(5) . . ?
C3 Zr1 C19 105.13(5) . . ?
C3 Zr1 C4 31.37(6) . . ?
C3 Zr1 C20 117.41(5) . . ?
C5 Zr1 C19 100.23(6) . . ?
C5 Zr1 C4 33.35(6) . . ?
C5 Zr1 C20 102.78(5) . . ?
C5 Zr1 C3 58.85(6) . . ?
C19 O1 Zr1 94.28(9) . . ?
C20 O2 Zr1 94.38(9) . . ?
C19 N2 Zr1 93.90(10) . . ?
C19 N2 C21 129.16(14) . . ?
C21 N2 Zr1 136.33(10) . . ?
C20 N3 Zr1 93.76(9) . . ?
C20 N3 C22 129.19(13) . . ?
C22 N3 Zr1 136.93(10) . . ?
C13 N1 Zr1 108.36(10) . . ?
C13 N1 C1 115.68(14) . . ?
C1 N1 Zr1 125.93(11) . . ?
C20 N5 C32 123.54(13) . . ?
C20 N5 C35 119.79(13) . . ?
C32 N5 C35 116.54(12) . . ?
C19 N4 C26 123.35(13) . . ?
C19 N4 C29 119.51(13) . . ?
C26 N4 C29 117.12(12) . . ?
O1 C19 Zr1 56.73(7) . . ?
O1 C19 N2 111.63(13) . . ?
O1 C19 N4 117.62(13) . . ?
N2 C19 Zr1 56.08(8) . . ?
N2 C19 N4 130.74(15) . . ?
N4 C19 Zr1 167.56(12) . . ?
C3 C4 Zr1 72.60(9) . . ?
C3 C4 C5 119.12(16) . . ?
C3 C4 C6 121.17(18) . . ?
C5 C4 Zr1 67.25(9) . . ?
C5 C4 C6 118.67(17) . . ?
C6 C4 Zr1 122.43(11) . . ?
N2 C21 H21A 109.1 . . ?
N2 C21 H21B 109.1 . . ?
N2 C21 C23 112.54(13) . . ?
H21A C21 H21B 107.8 . . ?
C23 C21 H21A 109.1 . . ?
C23 C21 H21B 109.1 . . ?
N4 C26 H26 107.1 . . ?
N4 C26 C28 112.80(14) . . ?
N4 C26 C27 111.48(14) . . ?
C28 C26 H26 107.1 . . ?
C28 C26 C27 110.95(14) . . ?
C27 C26 H26 107.1 . . ?
O2 C20 Zr1 56.43(7) . . ?
O2 C20 N3 111.82(13) . . ?
O2 C20 N5 118.17(14) . . ?
N3 C20 Zr1 56.21(8) . . ?
N3 C20 N5 130.00(14) . . ?
N5 C20 Zr1 169.19(12) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
C8 C7 C1 120.77(16) . . ?
C12 C7 C8 118.56(18) . . ?
C12 C7 C1 120.65(16) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C21 C23 C22 111.74(13) . . ?
C25 C23 C21 110.79(13) . . ?
C25 C23 C22 110.58(14) . . ?
C25 C23 C24 110.26(15) . . ?
C24 C23 C21 107.10(14) . . ?
C24 C23 C22 106.21(13) . . ?
Zr1 C3 H3 112.1 . . ?
C4 C3 Zr1 76.03(10) . . ?
C4 C3 H3 112.1 . . ?
C4 C3 C2 128.87(16) . . ?
C2 C3 Zr1 109.16(10) . . ?
C2 C3 H3 112.1 . . ?
N5 C32 C34 112.16(13) . . ?
N5 C32 H32 107.1 . . ?
N5 C32 C33 110.86(14) . . ?
C34 C32 H32 107.1 . . ?
C34 C32 C33 112.06(13) . . ?
C33 C32 H32 107.1 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
N3 C22 C23 112.87(12) . . ?
N3 C22 H22A 109.0 . . ?
N3 C22 H22B 109.0 . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C18 C13 N1 123.38(16) . . ?
C14 C13 N1 119.15(16) . . ?
C14 C13 C18 117.39(16) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 112.26(14) . . ?
N4 C29 C31 113.45(14) . . ?
N4 C29 H29 106.1 . . ?
C30 C29 C31 112.27(15) . . ?
C30 C29 H29 106.1 . . ?
C31 C29 H29 106.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.31(18) . . ?
C9 C8 H8 119.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C12 H12 119.4 . . ?
C7 C12 C11 121.17(18) . . ?
C11 C12 H12 119.4 . . ?
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 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.99(18) . . ?
C17 C18 H18 119.5 . . ?
N1 C1 C7 113.26(14) . . ?
N1 C1 H1 108.1 . . ?
N1 C1 C2 106.99(14) . . ?
C7 C1 H1 108.1 . . ?
C7 C1 C2 111.98(14) . . ?
C2 C1 H1 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.31(19) . . ?
C9 C10 H10 120.3 . . ?
N5 C35 H35 105.8 . . ?
N5 C35 C37 113.33(15) . . ?
N5 C35 C36 112.27(16) . . ?
C37 C35 H35 105.8 . . ?
C36 C35 H35 105.8 . . ?
C36 C35 C37 112.99(17) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.28(19) . . ?
C10 C11 H11 119.9 . . ?
C8 C9 C10 120.35(18) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
Zr1 C5 H5A 115.4 . . ?
Zr1 C5 H5B 115.4 . . ?
C4 C5 Zr1 79.39(10) . . ?
C4 C5 H5A 115.4 . . ?
C4 C5 H5B 115.4 . . ?
H5A C5 H5B 112.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C2 C1 105.79(14) . . ?
C3 C2 H2A 110.6 . . ?
C3 C2 H2B 110.6 . . ?
C1 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C16 C15 C14 121.15(19) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.5 . . ?
C13 C14 C15 120.31(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
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 . . ?
C15 C16 C17 118.93(18) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?

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 O1 C19 N2 11.97(14) . . . . ?
Zr1 O1 C19 N4 -167.12(13) . . . . ?
Zr1 O2 C20 N3 -10.04(14) . . . . ?
Zr1 O2 C20 N5 169.08(13) . . . . ?
Zr1 N2 C19 O1 -12.06(14) . . . . ?
Zr1 N2 C19 N4 166.88(17) . . . . ?
Zr1 N2 C21 C23 34.8(2) . . . . ?
Zr1 N3 C20 O2 10.06(14) . . . . ?
Zr1 N3 C20 N5 -168.92(17) . . . . ?
Zr1 N3 C22 C23 -32.0(2) . . . . ?
Zr1 N1 C13 C18 111.77(16) . . . . ?
Zr1 N1 C13 C14 -64.96(18) . . . . ?
Zr1 N1 C1 C7 158.94(11) . . . . ?
Zr1 N1 C1 C2 35.07(18) . . . . ?
Zr1 C4 C3 C2 -103.52(17) . . . . ?
Zr1 C3 C2 C1 44.97(14) . . . . ?
N2 C21 C23 C22 -62.94(18) . . . . ?
N2 C21 C23 C25 60.85(18) . . . . ?
N2 C21 C23 C24 -178.86(14) . . . . ?
N1 C13 C18 C17 -172.94(17) . . . . ?
N1 C13 C14 C15 172.29(17) . . . . ?
N1 C1 C2 C3 -50.13(17) . . . . ?
C19 N2 C21 C23 -156.66(16) . . . . ?
C19 N4 C26 C28 -127.16(17) . . . . ?
C19 N4 C26 C27 107.23(18) . . . . ?
C19 N4 C29 C30 -60.0(2) . . . . ?
C19 N4 C29 C31 68.6(2) . . . . ?
C4 C3 C2 C1 132.20(17) . . . . ?
C21 N2 C19 Zr1 -172.1(2) . . . . ?
C21 N2 C19 O1 175.83(16) . . . . ?
C21 N2 C19 N4 -5.2(3) . . . . ?
C21 C23 C22 N3 61.71(18) . . . . ?
C26 N4 C19 Zr1 106.1(5) . . . . ?
C26 N4 C19 O1 165.97(15) . . . . ?
C26 N4 C19 N2 -12.9(3) . . . . ?
C26 N4 C29 C30 121.31(16) . . . . ?
C26 N4 C29 C31 -110.09(17) . . . . ?
C20 N3 C22 C23 153.25(16) . . . . ?
C20 N5 C32 C34 121.69(17) . . . . ?
C20 N5 C32 C33 -112.21(17) . . . . ?
C20 N5 C35 C37 -69.7(2) . . . . ?
C20 N5 C35 C36 59.8(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C12 C11 C10 0.9(3) . . . . ?
C7 C1 C2 C3 -174.78(13) . . . . ?
C3 C4 C5 Zr1 52.79(14) . . . . ?
C32 N5 C20 Zr1 -105.3(6) . . . . ?
C32 N5 C20 O2 -162.57(15) . . . . ?
C32 N5 C20 N3 16.4(3) . . . . ?
C32 N5 C35 C37 106.36(17) . . . . ?
C32 N5 C35 C36 -124.13(16) . . . . ?
C22 N3 C20 Zr1 176.42(19) . . . . ?
C22 N3 C20 O2 -173.52(15) . . . . ?
C22 N3 C20 N5 7.5(3) . . . . ?
C13 N1 C1 C7 -59.79(19) . . . . ?
C13 N1 C1 C2 176.34(14) . . . . ?
C13 C18 C17 C16 -0.7(3) . . . . ?
C29 N4 C19 Zr1 -72.5(6) . . . . ?
C29 N4 C19 O1 -12.6(2) . . . . ?
C29 N4 C19 N2 168.46(17) . . . . ?
C29 N4 C26 C28 51.5(2) . . . . ?
C29 N4 C26 C27 -74.11(18) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C7 C1 N1 -46.6(2) . . . . ?
C8 C7 C1 C2 74.5(2) . . . . ?
C25 C23 C22 N3 -62.20(18) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C12 C7 C1 N1 135.36(17) . . . . ?
C12 C7 C1 C2 -103.55(19) . . . . ?
C18 C13 C14 C15 -4.6(3) . . . . ?
C18 C17 C16 C15 -1.7(3) . . . . ?
C1 N1 C13 C18 -36.0(2) . . . . ?
C1 N1 C13 C14 147.30(16) . . . . ?
C1 C7 C8 C9 -176.84(17) . . . . ?
C1 C7 C12 C11 176.57(17) . . . . ?
C24 C23 C22 N3 178.17(14) . . . . ?
C35 N5 C20 Zr1 70.5(7) . . . . ?
C35 N5 C20 O2 13.2(2) . . . . ?
C35 N5 C20 N3 -167.89(17) . . . . ?
C35 N5 C32 C34 -54.2(2) . . . . ?
C35 N5 C32 C33 71.91(18) . . . . ?
C11 C10 C9 C8 -0.2(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C5 C4 C3 Zr1 -50.32(14) . . . . ?
C5 C4 C3 C2 -153.85(16) . . . . ?
C6 C4 C3 Zr1 117.85(15) . . . . ?
C6 C4 C3 C2 14.3(3) . . . . ?
C6 C4 C5 Zr1 -115.68(14) . . . . ?
C14 C13 C18 C17 3.8(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C16 C15 C14 C13 2.4(3) . . . . ?

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

data_mo_ls938_0m_4dom2
_database_code_depnum_ccdc_archive 'CCDC 2358210'
loop_
_audit_author_name
_audit_author_address
'Olivia V. Adamczyk'
;The University of British Columbia
Canada
;
_audit_update_record             
;
2024-05-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2021-10-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H63 N5 O2 Si Zr, C7 H8'
_chemical_formula_sum            'C46 H71 N5 O2 Si Zr'
_chemical_formula_weight         845.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   34.527(4)
_cell_length_b                   10.5749(13)
_cell_length_c                   27.352(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.514(4)
_cell_angle_gamma                90
_cell_volume                     9291(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 240133 reflections, Rint = 0.0656
 (97937 with I > 3sig(I), Rint = 0.0429)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            14182
_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         30.527
_diffrn_reflns_theta_min         1.268
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11412
_reflns_number_total             14182
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.067
_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     510
_refine_ls_number_reflns         14182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0336P)²+14.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0875
_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:
 C4(H4), C3(H3), C28(H28), C1(H1), C37(H37), C31(H31), C5(H5), C34(H34)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C2(H2A,H2B), C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C11(H11), C17(H17), C15(H15), C16(H16), C42(H42), C8(H8),
 C9(H9), C14(H14), C10(H10), C44(H44), C46(H46), C45(H45), C43(H43)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C30(H30A,H30B,
 H30C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C39(H39A,H39B,H39C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C19(H19A,H19B,H19C), C29(H29A,H29B,H29C),
 C38(H38A,H38B,H38C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.35104(2) 0.54338(2) 0.44744(2) 0.01125(4) Uani 1 1 d . . . . .
Si1 Si 0.30358(2) 0.53264(4) 0.53507(2) 0.01438(8) Uani 1 1 d . . . . .
O1 O 0.41596(3) 0.59172(10) 0.49988(4) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.29786(3) 0.44539(10) 0.38711(4) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.33623(4) 0.45916(12) 0.50794(5) 0.0128(2) Uani 1 1 d . . . . .
N3 N 0.29581(4) 0.65020(12) 0.39654(5) 0.0144(2) Uani 1 1 d . . . . .
N2 N 0.36964(4) 0.74168(12) 0.46797(5) 0.0138(2) Uani 1 1 d . . . . .
N4 N 0.43927(4) 0.79026(13) 0.52868(5) 0.0178(3) Uani 1 1 d . . . . .
N5 N 0.23426(4) 0.53156(13) 0.34222(5) 0.0179(3) Uani 1 1 d . . . . .
C22 C 0.27474(5) 0.54590(15) 0.37414(6) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.40847(5) 0.71249(15) 0.49922(6) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.37710(5) 0.35411(15) 0.41280(6) 0.0160(3) Uani 1 1 d . . . . .
H4 H 0.356543 0.302920 0.384253 0.019 Uiso 1 1 calc R U . . .
C12 C 0.38177(5) 0.31312(16) 0.57848(6) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.30393(5) 0.70796(16) 0.52687(7) 0.0206(3) Uani 1 1 d . . . . .
H18A H 0.332453 0.739646 0.543467 0.031 Uiso 1 1 calc R U . . .
H18B H 0.286166 0.747343 0.543476 0.031 Uiso 1 1 calc R U . . .
H18C H 0.293352 0.728868 0.489349 0.031 Uiso 1 1 calc R U . . .
C3 C 0.38309(5) 0.32517(15) 0.46465(6) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.412898 0.323321 0.488986 0.020 Uiso 1 1 calc R U . . .
C7 C 0.41707(6) 0.58377(17) 0.33633(7) 0.0222(3) Uani 1 1 d . . . . .
H7 H 0.442068 0.603066 0.364891 0.027 Uiso 1 1 calc R U . . .
C23 C 0.35376(5) 0.86687(14) 0.44851(6) 0.0156(3) Uani 1 1 d . . . . .
H23A H 0.377468 0.923631 0.452179 0.019 Uiso 1 1 calc R U . . .
H23B H 0.338840 0.901704 0.470265 0.019 Uiso 1 1 calc R U . . .
C26 C 0.30843(5) 1.00033(16) 0.37525(7) 0.0207(3) Uani 1 1 d . . . . .
H26A H 0.293498 1.029059 0.397544 0.031 Uiso 1 1 calc R U . . .
H26B H 0.289627 1.002403 0.338338 0.031 Uiso 1 1 calc R U . . .
H26C H 0.332221 1.056156 0.380177 0.031 Uiso 1 1 calc R U . . .
C13 C 0.41384(5) 0.40106(18) 0.59635(7) 0.0234(3) Uani 1 1 d . . . . .
H13 H 0.413556 0.473289 0.575570 0.028 Uiso 1 1 calc R U . . .
C11 C 0.35105(5) 0.47864(17) 0.30151(7) 0.0219(3) Uani 1 1 d . . . . .
H11 H 0.330496 0.425073 0.305963 0.026 Uiso 1 1 calc R U . . .
C17 C 0.38289(5) 0.20838(16) 0.61010(6) 0.0208(3) Uani 1 1 d . . . . .
H17 H 0.361400 0.146839 0.598312 0.025 Uiso 1 1 calc R U . . .
C28 C 0.20243(5) 0.63142(17) 0.33383(7) 0.0220(3) Uani 1 1 d . . . . .
H28 H 0.216127 0.704092 0.357153 0.026 Uiso 1 1 calc R U . . .
C1 C 0.34564(5) 0.32590(14) 0.52551(6) 0.0155(3) Uani 1 1 d . . . . .
H1 H 0.320252 0.289682 0.529626 0.019 Uiso 1 1 calc R U . . .
C35 C 0.45019(6) 1.02290(17) 0.54073(9) 0.0315(4) Uani 1 1 d . . . . .
H35A H 0.480553 1.014336 0.556052 0.047 Uiso 1 1 calc R U . . .
H35B H 0.441686 1.097464 0.555578 0.047 Uiso 1 1 calc R U . . .
H35C H 0.441299 1.032563 0.502547 0.047 Uiso 1 1 calc R U . . .
C37 C 0.48316(5) 0.74536(17) 0.54787(8) 0.0248(4) Uani 1 1 d . . . . .
H37 H 0.500742 0.818533 0.566500 0.030 Uiso 1 1 calc R U . . .
C31 C 0.21946(5) 0.40609(17) 0.31756(7) 0.0232(3) Uani 1 1 d . . . . .
H31 H 0.190000 0.418517 0.293123 0.028 Uiso 1 1 calc R U . . .
C2 C 0.35426(5) 0.24849(15) 0.48270(6) 0.0174(3) Uani 1 1 d . . . . .
H2A H 0.367296 0.166530 0.497202 0.021 Uiso 1 1 calc R U . . .
H2B H 0.327926 0.231617 0.452877 0.021 Uiso 1 1 calc R U . . .
C30 C 0.16613(5) 0.58782(18) 0.34924(8) 0.0266(4) Uani 1 1 d . . . . .
H30A H 0.150793 0.520349 0.325438 0.040 Uiso 1 1 calc R U . . .
H30B H 0.147420 0.659276 0.346738 0.040 Uiso 1 1 calc R U . . .
H30C H 0.176952 0.555952 0.385402 0.040 Uiso 1 1 calc R U . . .
C24 C 0.28534(5) 0.78221(14) 0.38237(6) 0.0155(3) Uani 1 1 d . . . . .
H24A H 0.270200 0.816566 0.403944 0.019 Uiso 1 1 calc R U . . .
H24B H 0.266519 0.786844 0.345048 0.019 Uiso 1 1 calc R U . . .
C20 C 0.24921(5) 0.47053(18) 0.50275(8) 0.0259(4) Uani 1 1 d . . . . .
H20A H 0.239649 0.485340 0.464781 0.039 Uiso 1 1 calc R U . . .
H20B H 0.230687 0.514215 0.517093 0.039 Uiso 1 1 calc R U . . .
H20C H 0.248885 0.379587 0.509478 0.039 Uiso 1 1 calc R U . . .
C15 C 0.44680(6) 0.2804(2) 0.67564(7) 0.0299(4) Uani 1 1 d . . . . .
H15 H 0.468873 0.269655 0.708601 0.036 Uiso 1 1 calc R U . . .
C5 C 0.39469(5) 0.46193(16) 0.39853(6) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.424927 0.468671 0.420827 0.021 Uiso 1 1 calc R U . . .
C25 C 0.32399(5) 0.86458(14) 0.39043(6) 0.0150(3) Uani 1 1 d . . . . .
C34 C 0.43005(5) 0.90526(16) 0.55320(7) 0.0209(3) Uani 1 1 d . . . . .
H34 H 0.399225 0.918296 0.537920 0.025 Uiso 1 1 calc R U . . .
C6 C 0.38724(5) 0.50578(15) 0.34465(6) 0.0170(3) Uani 1 1 d . . . . .
C27 C 0.34711(5) 0.81900(16) 0.35546(7) 0.0214(3) Uani 1 1 d . . . . .
H27A H 0.371010 0.874322 0.360320 0.032 Uiso 1 1 calc R U . . .
H27B H 0.328253 0.821285 0.318585 0.032 Uiso 1 1 calc R U . . .
H27C H 0.356873 0.732202 0.365110 0.032 Uiso 1 1 calc R U . . .
C16 C 0.41501(6) 0.19275(18) 0.65863(7) 0.0261(4) Uani 1 1 d . . . . .
H16 H 0.415053 0.121886 0.679996 0.031 Uiso 1 1 calc R U . . .
C39 C 0.49297(6) 0.63676(18) 0.58780(8) 0.0290(4) Uani 1 1 d . . . . .
H39A H 0.480423 0.654631 0.613916 0.044 Uiso 1 1 calc R U . . .
H39B H 0.523199 0.628637 0.605456 0.044 Uiso 1 1 calc R U . . .
H39C H 0.481540 0.557660 0.569534 0.044 Uiso 1 1 calc R U . . .
C32 C 0.21834(6) 0.30536(17) 0.35715(8) 0.0285(4) Uani 1 1 d . . . . .
H32A H 0.246710 0.288655 0.381760 0.043 Uiso 1 1 calc R U . . .
H32B H 0.206264 0.227308 0.338449 0.043 Uiso 1 1 calc R U . . .
H32C H 0.201314 0.335598 0.376612 0.043 Uiso 1 1 calc R U . . .
C42 C 0.42376(6) 0.1907(2) 0.31891(9) 0.0411(6) Uani 1 1 d . . . . .
H42 H 0.412916 0.265603 0.328252 0.049 Uiso 1 1 calc R U . . .
C8 C 0.41053(6) 0.63362(18) 0.28652(7) 0.0285(4) Uani 1 1 d . . . . .
H8 H 0.431107 0.686079 0.281518 0.034 Uiso 1 1 calc R U . . .
C9 C 0.37426(7) 0.60683(19) 0.24458(7) 0.0300(4) Uani 1 1 d . . . . .
H9 H 0.369637 0.641487 0.210859 0.036 Uiso 1 1 calc R U . . .
C14 C 0.44643(6) 0.3842(2) 0.64449(7) 0.0300(4) Uani 1 1 d . . . . .
H14 H 0.468449 0.444118 0.655988 0.036 Uiso 1 1 calc R U . . .
C10 C 0.34469(6) 0.52889(18) 0.25222(7) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.319820 0.509624 0.223456 0.033 Uiso 1 1 calc R U . . .
C33 C 0.24325(6) 0.3582(2) 0.28395(7) 0.0319(4) Uani 1 1 d . . . . .
H33A H 0.245293 0.425949 0.260573 0.048 Uiso 1 1 calc R U . . .
H33B H 0.228470 0.285922 0.262887 0.048 Uiso 1 1 calc R U . . .
H33C H 0.271274 0.331879 0.306799 0.048 Uiso 1 1 calc R U . . .
C19 C 0.31993(6) 0.50609(18) 0.60762(7) 0.0261(4) Uani 1 1 d . . . . .
H19A H 0.321257 0.415079 0.614808 0.039 Uiso 1 1 calc R U . . .
H19B H 0.299659 0.545460 0.620267 0.039 Uiso 1 1 calc R U . . .
H19C H 0.347413 0.543842 0.625705 0.039 Uiso 1 1 calc R U . . .
C44 C 0.44208(7) -0.0271(2) 0.33437(10) 0.0443(6) Uani 1 1 d . . . . .
H44 H 0.444041 -0.102341 0.354100 0.053 Uiso 1 1 calc R U . . .
C46 C 0.45209(6) 0.0813(2) 0.26284(9) 0.0393(5) Uani 1 1 d . . . . .
H46 H 0.460729 0.079348 0.233633 0.047 Uiso 1 1 calc R U . . .
C45 C 0.45479(6) -0.0257(2) 0.29200(9) 0.0399(5) Uani 1 1 d . . . . .
H45 H 0.465657 -0.100878 0.282903 0.048 Uiso 1 1 calc R U . . .
C29 C 0.18687(6) 0.6794(2) 0.27739(8) 0.0361(5) Uani 1 1 d . . . . .
H29A H 0.210592 0.707236 0.268574 0.054 Uiso 1 1 calc R U . . .
H29B H 0.167860 0.750673 0.273748 0.054 Uiso 1 1 calc R U . . .
H29C H 0.172147 0.611252 0.253543 0.054 Uiso 1 1 calc R U . . .
C43 C 0.42638(7) 0.0831(2) 0.34776(10) 0.0447(6) Uani 1 1 d . . . . .
H43 H 0.417504 0.083755 0.376779 0.054 Uiso 1 1 calc R U . . .
C38 C 0.49624(6) 0.7139(2) 0.50166(9) 0.0349(5) Uani 1 1 d . . . . .
H38A H 0.481461 0.637995 0.483790 0.052 Uiso 1 1 calc R U . . .
H38B H 0.526318 0.698521 0.514588 0.052 Uiso 1 1 calc R U . . .
H38C H 0.489345 0.784930 0.476933 0.052 Uiso 1 1 calc R U . . .
C36 C 0.44221(6) 0.8868(2) 0.61246(7) 0.0326(4) Uani 1 1 d . . . . .
H36A H 0.427904 0.812265 0.618936 0.049 Uiso 1 1 calc R U . . .
H36B H 0.434141 0.961670 0.627571 0.049 Uiso 1 1 calc R U . . .
H36C H 0.472387 0.874532 0.628818 0.049 Uiso 1 1 calc R U . . .
C41 C 0.43674(6) 0.1933(2) 0.27571(9) 0.0398(5) Uani 1 1 d . . . . .
C40 C 0.43458(9) 0.3114(3) 0.24502(11) 0.0569(7) Uani 1 1 d . . . . .
H40A H 0.451790 0.376944 0.268279 0.085 Uiso 1 1 calc R U . . .
H40B H 0.405648 0.340556 0.229918 0.085 Uiso 1 1 calc R U . . .
H40C H 0.444867 0.294460 0.216700 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 O1 2.2329(11) . ?
Zr1 O2 2.2238(11) . ?
Zr1 N1 2.1008(12) . ?
Zr1 N3 2.2143(13) . ?
Zr1 N2 2.2047(13) . ?
Zr1 C22 2.6620(15) . ?
Zr1 C21 2.6602(16) . ?
Zr1 C4 2.5176(15) . ?
Zr1 C3 2.5278(15) . ?
Zr1 C5 2.5065(15) . ?
Si1 N1 1.7433(13) . ?
Si1 C18 1.8681(17) . ?
Si1 C20 1.8761(18) . ?
Si1 C19 1.8744(17) . ?
O1 C21 1.3019(19) . ?
O2 C22 1.2982(19) . ?
N1 C1 1.4858(19) . ?
N3 C22 1.339(2) . ?
N3 C24 1.4584(19) . ?
N2 C21 1.3354(19) . ?
N2 C23 1.4568(19) . ?
N4 C21 1.352(2) . ?
N4 C37 1.488(2) . ?
N4 C34 1.479(2) . ?
N5 C22 1.3579(19) . ?
N5 C28 1.480(2) . ?
N5 C31 1.491(2) . ?
C4 H4 1.0000 . ?
C4 C3 1.390(2) . ?
C4 C5 1.413(2) . ?
C12 C13 1.390(2) . ?
C12 C17 1.397(2) . ?
C12 C1 1.532(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C3 H3 1.0000 . ?
C3 C2 1.501(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.402(2) . ?
C7 C8 1.400(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C25 1.544(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C25 1.536(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C11 H11 0.9500 . ?
C11 C6 1.398(2) . ?
C11 C10 1.390(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.393(2) . ?
C28 H28 1.0000 . ?
C28 C30 1.533(2) . ?
C28 C29 1.524(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.545(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C34 1.524(3) . ?
C37 H37 1.0000 . ?
C37 C39 1.535(3) . ?
C37 C38 1.527(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.530(3) . ?
C31 C33 1.527(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.540(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.381(3) . ?
C15 C14 1.387(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.475(2) . ?
C25 C27 1.531(2) . ?
C34 H34 1.0000 . ?
C34 C36 1.530(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C16 H16 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.369(4) . ?
C42 C41 1.410(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C14 H14 0.9500 . ?
C10 H10 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.382(3) . ?
C44 C43 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.368(4) . ?
C46 C41 1.394(3) . ?
C45 H45 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C43 H43 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C40 1.492(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
O1 Zr1 C22 164.72(4) . . ?
O1 Zr1 C21 29.23(4) . . ?
O1 Zr1 C4 90.60(5) . . ?
O1 Zr1 C3 79.71(5) . . ?
O1 Zr1 C5 76.29(5) . . ?
O2 Zr1 O1 160.82(4) . . ?
O2 Zr1 C22 29.09(4) . . ?
O2 Zr1 C21 163.68(4) . . ?
O2 Zr1 C4 70.25(5) . . ?
O2 Zr1 C3 84.19(5) . . ?
O2 Zr1 C5 86.46(5) . . ?
N1 Zr1 O1 93.90(5) . . ?
N1 Zr1 O2 90.78(5) . . ?
N1 Zr1 N3 108.02(5) . . ?
N1 Zr1 N2 109.57(5) . . ?
N1 Zr1 C22 97.93(5) . . ?
N1 Zr1 C21 102.41(5) . . ?
N1 Zr1 C4 100.55(5) . . ?
N1 Zr1 C3 71.50(5) . . ?
N1 Zr1 C5 129.97(5) . . ?
N3 Zr1 O1 135.83(5) . . ?
N3 Zr1 O2 59.00(4) . . ?
N3 Zr1 C22 30.14(5) . . ?
N3 Zr1 C21 107.08(5) . . ?
N3 Zr1 C4 120.87(5) . . ?
N3 Zr1 C3 143.14(5) . . ?
N3 Zr1 C5 112.79(5) . . ?
N2 Zr1 O1 59.24(4) . . ?
N2 Zr1 O2 135.75(4) . . ?
N2 Zr1 N3 77.18(5) . . ?
N2 Zr1 C22 107.32(5) . . ?
N2 Zr1 C21 30.04(5) . . ?
N2 Zr1 C4 137.82(5) . . ?
N2 Zr1 C3 138.95(5) . . ?
N2 Zr1 C5 106.66(5) . . ?
C21 Zr1 C22 137.13(5) . . ?
C4 Zr1 C22 96.66(5) . . ?
C4 Zr1 C21 115.80(5) . . ?
C4 Zr1 C3 31.99(5) . . ?
C3 Zr1 C22 113.22(5) . . ?
C3 Zr1 C21 108.93(5) . . ?
C5 Zr1 C22 102.95(5) . . ?
C5 Zr1 C21 92.20(5) . . ?
C5 Zr1 C4 32.66(5) . . ?
C5 Zr1 C3 58.52(5) . . ?
N1 Si1 C18 110.95(7) . . ?
N1 Si1 C20 109.56(7) . . ?
N1 Si1 C19 113.15(7) . . ?
C18 Si1 C20 109.89(8) . . ?
C18 Si1 C19 105.26(8) . . ?
C19 Si1 C20 107.89(9) . . ?
C21 O1 Zr1 93.91(9) . . ?
C22 O2 Zr1 94.52(9) . . ?
Si1 N1 Zr1 121.90(7) . . ?
C1 N1 Zr1 124.71(9) . . ?
C1 N1 Si1 112.57(10) . . ?
C22 N3 Zr1 93.76(9) . . ?
C22 N3 C24 128.80(13) . . ?
C24 N3 Zr1 136.69(10) . . ?
C21 N2 Zr1 94.21(9) . . ?
C21 N2 C23 126.79(13) . . ?
C23 N2 Zr1 137.38(10) . . ?
C21 N4 C37 119.53(13) . . ?
C21 N4 C34 121.15(13) . . ?
C34 N4 C37 117.60(13) . . ?
C22 N5 C28 123.41(14) . . ?
C22 N5 C31 119.43(14) . . ?
C28 N5 C31 116.93(13) . . ?
O2 C22 Zr1 56.39(7) . . ?
O2 C22 N3 111.89(13) . . ?
O2 C22 N5 117.98(14) . . ?
N3 C22 Zr1 56.10(8) . . ?
N3 C22 N5 130.12(15) . . ?
N5 C22 Zr1 169.79(11) . . ?
O1 C21 Zr1 56.87(7) . . ?
O1 C21 N2 112.54(13) . . ?
O1 C21 N4 118.66(14) . . ?
N2 C21 Zr1 55.74(8) . . ?
N2 C21 N4 128.80(14) . . ?
N4 C21 Zr1 174.91(12) . . ?
Zr1 C4 H4 118.4 . . ?
C3 C4 Zr1 74.41(9) . . ?
C3 C4 H4 118.4 . . ?
C3 C4 C5 122.78(15) . . ?
C5 C4 Zr1 73.24(9) . . ?
C5 C4 H4 118.4 . . ?
C13 C12 C17 118.35(15) . . ?
C13 C12 C1 122.74(14) . . ?
C17 C12 C1 118.91(15) . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Zr1 C3 H3 114.5 . . ?
C4 C3 Zr1 73.61(9) . . ?
C4 C3 H3 114.5 . . ?
C4 C3 C2 125.87(15) . . ?
C2 C3 Zr1 104.87(10) . . ?
C2 C3 H3 114.5 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C8 C7 C6 120.92(17) . . ?
N2 C23 H23A 109.1 . . ?
N2 C23 H23B 109.1 . . ?
N2 C23 C25 112.40(12) . . ?
H23A C23 H23B 107.9 . . ?
C25 C23 H23A 109.1 . . ?
C25 C23 H23B 109.1 . . ?
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 . . ?
C12 C13 H13 119.7 . . ?
C12 C13 C14 120.63(17) . . ?
C14 C13 H13 119.7 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C6 120.96(17) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 121.04(17) . . ?
C16 C17 H17 119.5 . . ?
N5 C28 H28 107.4 . . ?
N5 C28 C30 112.24(14) . . ?
N5 C28 C29 111.14(15) . . ?
C30 C28 H28 107.4 . . ?
C29 C28 H28 107.4 . . ?
C29 C28 C30 111.03(15) . . ?
N1 C1 C12 113.27(13) . . ?
N1 C1 H1 107.6 . . ?
N1 C1 C2 109.72(12) . . ?
C12 C1 H1 107.6 . . ?
C12 C1 C2 110.71(13) . . ?
C2 C1 H1 107.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
N4 C37 H37 106.4 . . ?
N4 C37 C39 114.84(15) . . ?
N4 C37 C38 110.47(15) . . ?
C39 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
C38 C37 C39 111.78(16) . . ?
N5 C31 H31 106.3 . . ?
N5 C31 C32 113.14(14) . . ?
N5 C31 C33 113.38(14) . . ?
C32 C31 H31 106.3 . . ?
C33 C31 H31 106.3 . . ?
C33 C31 C32 110.75(16) . . ?
C3 C2 C1 107.37(13) . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C24 H24A 109.0 . . ?
N3 C24 H24B 109.0 . . ?
N3 C24 C25 112.71(12) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.83(17) . . ?
C14 C15 H15 120.1 . . ?
Zr1 C5 H5 110.3 . . ?
C4 C5 Zr1 74.10(9) . . ?
C4 C5 H5 110.3 . . ?
C4 C5 C6 126.50(15) . . ?
C6 C5 Zr1 120.44(10) . . ?
C6 C5 H5 110.3 . . ?
C26 C25 C23 107.37(12) . . ?
C26 C25 C24 106.92(13) . . ?
C24 C25 C23 111.78(12) . . ?
C27 C25 C23 110.17(13) . . ?
C27 C25 C26 109.66(13) . . ?
C27 C25 C24 110.81(13) . . ?
N4 C34 C35 112.20(15) . . ?
N4 C34 H34 107.3 . . ?
N4 C34 C36 110.75(14) . . ?
C35 C34 H34 107.3 . . ?
C35 C34 C36 111.77(16) . . ?
C36 C34 H34 107.3 . . ?
C7 C6 C5 118.55(15) . . ?
C11 C6 C7 117.80(15) . . ?
C11 C6 C5 123.59(15) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.89(17) . . ?
C15 C16 H16 120.1 . . ?
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 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C43 C42 H42 119.2 . . ?
C43 C42 C41 121.7(2) . . ?
C41 C42 H42 119.2 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.27(17) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.33(17) . . ?
C10 C9 H9 120.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.23(18) . . ?
C15 C14 H14 119.9 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.71(17) . . ?
C9 C10 H10 119.6 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.1(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C41 120.4(2) . . ?
C41 C46 H46 119.8 . . ?
C44 C45 H45 119.2 . . ?
C46 C45 C44 121.5(2) . . ?
C46 C45 H45 119.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 C43 C44 119.7(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
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 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C41 C40 121.5(2) . . ?
C46 C41 C42 117.5(2) . . ?
C46 C41 C40 121.0(2) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 O1 C21 N2 -2.90(13) . . . . ?
Zr1 O1 C21 N4 177.16(12) . . . . ?
Zr1 O2 C22 N3 8.61(13) . . . . ?
Zr1 O2 C22 N5 -170.07(12) . . . . ?
Zr1 N1 C1 C12 106.01(13) . . . . ?
Zr1 N1 C1 C2 -18.26(17) . . . . ?
Zr1 N3 C22 O2 -8.64(13) . . . . ?
Zr1 N3 C22 N5 169.84(15) . . . . ?
Zr1 N3 C24 C25 22.7(2) . . . . ?
Zr1 N2 C21 O1 2.94(13) . . . . ?
Zr1 N2 C21 N4 -177.13(15) . . . . ?
Zr1 N2 C23 C25 -22.3(2) . . . . ?
Zr1 C4 C3 C2 96.74(15) . . . . ?
Zr1 C4 C5 C6 -116.39(16) . . . . ?
Zr1 C3 C2 C1 -48.42(13) . . . . ?
Zr1 C5 C6 C7 110.39(15) . . . . ?
Zr1 C5 C6 C11 -66.57(19) . . . . ?
Si1 N1 C1 C12 -84.21(13) . . . . ?
Si1 N1 C1 C2 151.52(10) . . . . ?
N1 C1 C2 C3 45.75(16) . . . . ?
N3 C24 C25 C23 -61.53(16) . . . . ?
N3 C24 C25 C26 -178.76(12) . . . . ?
N3 C24 C25 C27 61.78(17) . . . . ?
N2 C23 C25 C26 178.22(13) . . . . ?
N2 C23 C25 C24 61.26(16) . . . . ?
N2 C23 C25 C27 -62.42(17) . . . . ?
C22 N3 C24 C25 -144.60(15) . . . . ?
C22 N5 C28 C30 -121.27(17) . . . . ?
C22 N5 C28 C29 113.72(18) . . . . ?
C22 N5 C31 C32 69.29(19) . . . . ?
C22 N5 C31 C33 -57.9(2) . . . . ?
C21 N2 C23 C25 139.17(15) . . . . ?
C21 N4 C37 C39 -66.2(2) . . . . ?
C21 N4 C37 C38 61.3(2) . . . . ?
C21 N4 C34 C35 -128.35(16) . . . . ?
C21 N4 C34 C36 106.00(18) . . . . ?
C4 C3 C2 C1 -128.72(16) . . . . ?
C4 C5 C6 C7 -157.34(16) . . . . ?
C4 C5 C6 C11 25.7(3) . . . . ?
C12 C13 C14 C15 -1.2(3) . . . . ?
C12 C17 C16 C15 -1.2(3) . . . . ?
C12 C1 C2 C3 -79.99(15) . . . . ?
C18 Si1 N1 Zr1 -25.00(10) . . . . ?
C18 Si1 N1 C1 164.89(10) . . . . ?
C3 C4 C5 Zr1 -58.14(14) . . . . ?
C3 C4 C5 C6 -174.53(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C23 N2 C21 Zr1 -167.55(17) . . . . ?
C23 N2 C21 O1 -164.61(14) . . . . ?
C23 N2 C21 N4 15.3(3) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C12 C1 N1 -27.9(2) . . . . ?
C13 C12 C1 C2 95.81(18) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C17 C12 C1 N1 152.65(14) . . . . ?
C17 C12 C1 C2 -83.61(17) . . . . ?
C28 N5 C22 Zr1 112.0(6) . . . . ?
C28 N5 C22 O2 166.06(14) . . . . ?
C28 N5 C22 N3 -12.3(3) . . . . ?
C28 N5 C31 C32 -105.45(17) . . . . ?
C28 N5 C31 C33 127.37(16) . . . . ?
C1 C12 C13 C14 -178.95(16) . . . . ?
C1 C12 C17 C16 -179.81(15) . . . . ?
C37 N4 C21 O1 18.1(2) . . . . ?
C37 N4 C21 N2 -161.85(16) . . . . ?
C37 N4 C34 C35 66.66(19) . . . . ?
C37 N4 C34 C36 -59.0(2) . . . . ?
C31 N5 C22 Zr1 -62.4(7) . . . . ?
C31 N5 C22 O2 -8.3(2) . . . . ?
C31 N5 C22 N3 173.27(15) . . . . ?
C31 N5 C28 C30 53.24(19) . . . . ?
C31 N5 C28 C29 -71.77(19) . . . . ?
C24 N3 C22 Zr1 171.33(18) . . . . ?
C24 N3 C22 O2 162.69(14) . . . . ?
C24 N3 C22 N5 -18.8(3) . . . . ?
C20 Si1 N1 Zr1 96.51(10) . . . . ?
C20 Si1 N1 C1 -73.59(12) . . . . ?
C5 C4 C3 Zr1 57.60(14) . . . . ?
C5 C4 C3 C2 154.34(15) . . . . ?
C34 N4 C21 O1 -146.62(15) . . . . ?
C34 N4 C21 N2 33.4(2) . . . . ?
C34 N4 C37 C39 99.00(18) . . . . ?
C34 N4 C37 C38 -133.46(16) . . . . ?
C6 C7 C8 C9 0.2(3) . . . . ?
C6 C11 C10 C9 0.3(3) . . . . ?
C16 C15 C14 C13 0.7(3) . . . . ?
C8 C7 C6 C11 0.6(2) . . . . ?
C8 C7 C6 C5 -176.53(16) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C10 C11 C6 C7 -0.9(2) . . . . ?
C10 C11 C6 C5 176.11(16) . . . . ?
C19 Si1 N1 Zr1 -143.05(9) . . . . ?
C19 Si1 N1 C1 46.85(13) . . . . ?
C45 C44 C43 C42 0.0(3) . . . . ?
C45 C46 C41 C42 -0.9(3) . . . . ?
C45 C46 C41 C40 178.5(2) . . . . ?
C43 C42 C41 C46 0.6(3) . . . . ?
C43 C42 C41 C40 -178.8(2) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C41 C42 C43 C44 -0.2(3) . . . . ?
C41 C46 C45 C44 0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
