data_ls845_a
_audit_creation_date               2019-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C36 H61 N5 O2 Si Zr'
_chemical_formula_sum              'C36 H61 N5 O2 Si Zr'
_chemical_formula_weight           715.20
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 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        'orthorhombic'
_space_group_IT_number             61
_space_group_name_H-M_alt          'P b c a'
_space_group_name_Hall             '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                     13.6685(5)
_cell_length_b                     16.3427(7)
_cell_length_c                     35.6325(14)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       7959.6(5)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9964
_cell_measurement_temperature      100
_cell_measurement_theta_max        24.11
_cell_measurement_theta_min        2.25
_shelx_estimated_absorpt_T_max     0.977
_shelx_estimated_absorpt_T_min     0.887
_exptl_absorpt_coefficient_mu      0.341
_exptl_absorpt_correction_T_max    0.7450
_exptl_absorpt_correction_T_min    0.6371
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0847 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.8552. 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      1.194
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'irregular'
_exptl_crystal_F_000               3056
_exptl_crystal_size_max            0.36
_exptl_crystal_size_mid            0.22
_exptl_crystal_size_min            0.07
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0766
_diffrn_reflns_av_unetI/netI       0.0574
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.999
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -18
_diffrn_reflns_limit_l_max         40
_diffrn_reflns_limit_l_min         -40
_diffrn_reflns_number              39455
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.999
_diffrn_reflns_theta_full          24.156
_diffrn_reflns_theta_max           24.156
_diffrn_reflns_theta_min           1.878
_diffrn_ambient_temperature        100
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.999
_diffrn_measurement_device         'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type    'Bruker APEX II 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_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4891
_reflns_number_total               6362
_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           0.816
_refine_diff_density_min           -1.349
_refine_diff_density_rms           0.089
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.275
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       423
_refine_ls_number_reflns           6362
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0953
_refine_ls_R_factor_gt             0.0703
_refine_ls_restrained_S_all        1.275
_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)+(0.0165P)²+28.7062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1211
_refine_ls_wR_factor_ref           0.1275
_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:
 C22(H22), C19(H19), C8(H8A), C34(H34), C31(H31)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C29(H29A,H29B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C13(H13), C7(H7), C11(H11), C12(H12), C3(H3), C5(H5),
 C4(H4), C6(H6)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C36(H36A,H36B,H36C), C28(H28A,H28B,
 H28C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C17(H17A,
 H17B,H17C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C), C15(H15A,H15B,H15C),
 C33(H33A,H33B,H33C), C32(H32A,H32B,H32C)
;
_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 0.60313(3) 0.34950(3) 0.38550(2) 0.01284(13) Uani 1 1 d . . . . .
 Si1 Si 0.64691(12) 0.20899(9) 0.45697(4) 0.0204(4) Uani 1 1 d . . . . .
 O1 O 0.7580(3) 0.39557(19) 0.38426(9) 0.0170(7) Uani 1 1 d . . . . .
 O2 O 0.4395(2) 0.3512(2) 0.38495(10) 0.0219(8) Uani 1 1 d . . . . .
 N4 N 0.5202(3) 0.2616(2) 0.35175(11) 0.0141(10) Uani 1 1 d . . . . .
 N3 N 0.7157(3) 0.2871(2) 0.35254(11) 0.0138(9) Uani 1 1 d . . . . .
 N2 N 0.8857(3) 0.3188(2) 0.36258(11) 0.0138(9) Uani 1 1 d . . . . .
 N1 N 0.6111(3) 0.3019(2) 0.43815(11) 0.0174(10) Uani 1 1 d . . . . .
 N5 N 0.3465(3) 0.2455(3) 0.36148(12) 0.0196(10) Uani 1 1 d . . . . .
 C1 C 0.5753(4) 0.4894(3) 0.38129(15) 0.0206(12) Uani 1 1 d . . . . .
 H1A H 0.514015 0.505019 0.394246 0.025 Uiso 1 1 calc R . . . .
 H1B H 0.630400 0.520909 0.392047 0.025 Uiso 1 1 calc R . . . .
 C2 C 0.5676(4) 0.5021(3) 0.34063(16) 0.0190(13) Uani 1 1 d . . . . .
 C18 C 0.7888(4) 0.3318(3) 0.36559(13) 0.0137(11) Uani 1 1 d . . . . .
 C9 C 0.6355(4) 0.4106(3) 0.48802(14) 0.0165(12) Uani 1 1 d . . . . .
 C14 C 0.7320(4) 0.4221(3) 0.47816(15) 0.0199(13) Uani 1 1 d . . . . .
 H14 H 0.756393 0.398880 0.455582 0.024 Uiso 1 1 calc R . . . .
 C10 C 0.6009(4) 0.4453(3) 0.52111(14) 0.0203(12) Uani 1 1 d . . . . .
 H10 H 0.534692 0.437188 0.528291 0.024 Uiso 1 1 calc R . . . .
 C29 C 0.5387(4) 0.2032(3) 0.32183(14) 0.0157(12) Uani 1 1 d . . . . .
 H29A H 0.480688 0.200406 0.305258 0.019 Uiso 1 1 calc R . . . .
 H29B H 0.548743 0.148239 0.332890 0.019 Uiso 1 1 calc R . . . .
 C25 C 0.7212(4) 0.2261(3) 0.32259(14) 0.0183(12) Uani 1 1 d . . . . .
 H25A H 0.730719 0.171228 0.333754 0.022 Uiso 1 1 calc R . . . .
 H25B H 0.778311 0.238054 0.306414 0.022 Uiso 1 1 calc R . . . .
 C13 C 0.7940(4) 0.4677(3) 0.50106(15) 0.0237(13) Uani 1 1 d . . . . .
 H13 H 0.860823 0.474243 0.494374 0.028 Uiso 1 1 calc R . . . .
 C22 C 0.9262(4) 0.2360(3) 0.35619(14) 0.0167(12) Uani 1 1 d . . . . .
 H22 H 0.869456 0.197713 0.353760 0.020 Uiso 1 1 calc R . . . .
 C7 C 0.6492(4) 0.5157(3) 0.31767(16) 0.0216(13) Uani 1 1 d . . . . .
 H7 H 0.712170 0.520315 0.328774 0.026 Uiso 1 1 calc R . . . .
 C30 C 0.4341(4) 0.2837(3) 0.36537(14) 0.0159(12) Uani 1 1 d . . . . .
 C26 C 0.6278(4) 0.2259(3) 0.29855(14) 0.0158(12) Uani 1 1 d . . . . .
 C11 C 0.6622(4) 0.4915(3) 0.54369(15) 0.0258(14) Uani 1 1 d . . . . .
 H11 H 0.637818 0.515213 0.566179 0.031 Uiso 1 1 calc R . . . .
 C12 C 0.7587(5) 0.5032(3) 0.53346(15) 0.0259(14) Uani 1 1 d . . . . .
 H12 H 0.800581 0.535633 0.548677 0.031 Uiso 1 1 calc R . . . .
 C19 C 0.9559(4) 0.3847(3) 0.37065(14) 0.0187(12) Uani 1 1 d . . . . .
 H19 H 1.021974 0.362179 0.364486 0.022 Uiso 1 1 calc R . . . .
 C20 C 0.9604(4) 0.4109(3) 0.41173(15) 0.0259(14) Uani 1 1 d . . . . .
 H20A H 0.900777 0.440972 0.418225 0.039 Uiso 1 1 calc GR . . . .
 H20B H 1.017497 0.446172 0.415623 0.039 Uiso 1 1 calc GR . . . .
 H20C H 0.965948 0.362291 0.427705 0.039 Uiso 1 1 calc GR . . . .
 C23 C 0.9869(4) 0.2072(3) 0.38962(15) 0.0224(13) Uani 1 1 d . . . . .
 H23A H 1.044326 0.242618 0.392431 0.034 Uiso 1 1 calc GR . . . .
 H23B H 1.008299 0.150713 0.385409 0.034 Uiso 1 1 calc GR . . . .
 H23C H 0.947171 0.209810 0.412475 0.034 Uiso 1 1 calc GR . . . .
 C8 C 0.5661(4) 0.3646(3) 0.46246(15) 0.0212(13) Uani 1 1 d . . . . .
 H8A H 0.497703 0.355019 0.471460 0.025 Uiso 1 1 calc R . . . .
 C36 C 0.2867(4) 0.1363(4) 0.31883(16) 0.0337(15) Uani 1 1 d . . . . .
 H36A H 0.218578 0.154667 0.320609 0.051 Uiso 1 1 calc GR . . . .
 H36B H 0.288283 0.076989 0.314874 0.051 Uiso 1 1 calc GR . . . .
 H36C H 0.318702 0.163830 0.297710 0.051 Uiso 1 1 calc GR . . . .
 C34 C 0.3401(4) 0.1572(3) 0.35493(14) 0.0224(12) Uani 1 1 d . . . . .
 H34 H 0.408530 0.136394 0.352268 0.027 Uiso 1 1 calc R . . . .
 C3 C 0.4776(4) 0.4949(3) 0.32235(17) 0.0263(14) Uani 1 1 d . . . . .
 H3 H 0.420597 0.485737 0.336996 0.032 Uiso 1 1 calc R . . . .
 C5 C 0.5499(5) 0.5148(3) 0.26200(17) 0.0315(15) Uani 1 1 d . . . . .
 H5 H 0.544215 0.519213 0.235510 0.038 Uiso 1 1 calc R . . . .
 C28 C 0.6129(4) 0.3075(3) 0.27858(14) 0.0231(13) Uani 1 1 d . . . . .
 H28A H 0.554910 0.304204 0.262485 0.035 Uiso 1 1 calc GR . . . .
 H28B H 0.670482 0.319805 0.263191 0.035 Uiso 1 1 calc GR . . . .
 H28C H 0.603767 0.350864 0.297239 0.035 Uiso 1 1 calc GR . . . .
 C24 C 0.9843(4) 0.2310(3) 0.31973(15) 0.0250(13) Uani 1 1 d . . . . .
 H24A H 0.944313 0.251928 0.299001 0.037 Uiso 1 1 calc GR . . . .
 H24B H 1.001953 0.173929 0.314765 0.037 Uiso 1 1 calc GR . . . .
 H24C H 1.043849 0.264000 0.321993 0.037 Uiso 1 1 calc GR . . . .
 C4 C 0.4682(4) 0.5006(3) 0.28389(18) 0.0307(15) Uani 1 1 d . . . . .
 H4 H 0.405701 0.494850 0.272495 0.037 Uiso 1 1 calc R . . . .
 C6 C 0.6399(4) 0.5224(3) 0.27922(17) 0.0288(15) Uani 1 1 d . . . . .
 H6 H 0.696343 0.532396 0.264367 0.035 Uiso 1 1 calc R . . . .
 C27 C 0.6410(4) 0.1582(3) 0.26914(14) 0.0258(13) Uani 1 1 d . . . . .
 H27A H 0.645013 0.105010 0.281725 0.039 Uiso 1 1 calc GR . . . .
 H27B H 0.701333 0.167989 0.254966 0.039 Uiso 1 1 calc GR . . . .
 H27C H 0.585078 0.158442 0.251926 0.039 Uiso 1 1 calc GR . . . .
 C21 C 0.9410(4) 0.4583(3) 0.34471(16) 0.0292(15) Uani 1 1 d . . . . .
 H21A H 0.936113 0.439367 0.318672 0.044 Uiso 1 1 calc GR . . . .
 H21B H 0.996661 0.495672 0.347146 0.044 Uiso 1 1 calc GR . . . .
 H21C H 0.880657 0.486864 0.351688 0.044 Uiso 1 1 calc GR . . . .
 C17 C 0.7708(5) 0.2132(4) 0.47848(19) 0.0427(17) Uani 1 1 d . . . . .
 H17A H 0.817831 0.234011 0.460030 0.064 Uiso 1 1 calc GR . . . .
 H17B H 0.790374 0.158219 0.486446 0.064 Uiso 1 1 calc GR . . . .
 H17C H 0.769540 0.249720 0.500305 0.064 Uiso 1 1 calc GR . . . .
 C16 C 0.6511(6) 0.1331(3) 0.41847(17) 0.051(2) Uani 1 1 d . . . . .
 H16A H 0.585313 0.125980 0.408027 0.076 Uiso 1 1 calc GR . . . .
 H16B H 0.674778 0.080694 0.428225 0.076 Uiso 1 1 calc GR . . . .
 H16C H 0.695378 0.152570 0.398764 0.076 Uiso 1 1 calc GR . . . .
 C31 C 0.2546(4) 0.2885(4) 0.37085(18) 0.0377(17) Uani 1 1 d . . . . .
 H31 H 0.200070 0.251206 0.363283 0.045 Uiso 1 1 calc R . . . .
 C35 C 0.2941(5) 0.1117(4) 0.38800(18) 0.0397(16) Uani 1 1 d . . . . .
 H35A H 0.329965 0.124852 0.411031 0.060 Uiso 1 1 calc GR . . . .
 H35B H 0.297161 0.052629 0.383436 0.060 Uiso 1 1 calc GR . . . .
 H35C H 0.225617 0.128494 0.390730 0.060 Uiso 1 1 calc GR . . . .
 C15 C 0.5578(5) 0.1778(4) 0.49364(18) 0.0430(18) Uani 1 1 d . . . . .
 H15A H 0.557477 0.218497 0.513842 0.065 Uiso 1 1 calc GR . . . .
 H15B H 0.576539 0.124379 0.503828 0.065 Uiso 1 1 calc GR . . . .
 H15C H 0.492266 0.174128 0.482581 0.065 Uiso 1 1 calc GR . . . .
 C33 C 0.2436(5) 0.3658(4) 0.3474(3) 0.080(3) Uani 1 1 d . . . . .
 H33A H 0.290505 0.407053 0.356010 0.120 Uiso 1 1 calc GR . . . .
 H33B H 0.176934 0.387106 0.350054 0.120 Uiso 1 1 calc GR . . . .
 H33C H 0.256222 0.353012 0.320941 0.120 Uiso 1 1 calc GR . . . .
 C32 C 0.2420(5) 0.3045(5) 0.4128(2) 0.074(3) Uani 1 1 d . . . . .
 H32A H 0.245698 0.252572 0.426508 0.112 Uiso 1 1 calc GR . . . .
 H32B H 0.178130 0.329980 0.417297 0.112 Uiso 1 1 calc GR . . . .
 H32C H 0.293919 0.341147 0.421548 0.112 Uiso 1 1 calc GR . . . .
 H8B H 0.534(4) 0.408(3) 0.4464(14) 0.020(14) 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 O1 2.247(4) . ?
 Zr1 O2 2.237(3) . ?
 Zr1 N4 2.189(4) . ?
 Zr1 N3 2.188(4) . ?
 Zr1 N1 2.034(4) . ?
 Zr1 C1 2.322(5) . ?
 Zr1 C18 2.651(5) . ?
 Zr1 C30 2.647(5) . ?
 Zr1 C8 2.800(5) . ?
 Si1 N1 1.731(4) . ?
 Si1 C17 1.860(6) . ?
 Si1 C16 1.850(6) . ?
 Si1 C15 1.858(6) . ?
 O1 C18 1.306(5) . ?
 O2 C30 1.307(6) . ?
 N4 C29 1.454(6) . ?
 N4 C30 1.324(6) . ?
 N3 C18 1.322(6) . ?
 N3 C25 1.462(6) . ?
 N2 C18 1.346(6) . ?
 N2 C22 1.479(6) . ?
 N2 C19 1.470(6) . ?
 N1 C8 1.476(6) . ?
 N5 C30 1.358(6) . ?
 N5 C34 1.465(6) . ?
 N5 C31 1.477(7) . ?
 C1 H1A 0.9900 . ?
 C1 H1B 0.9900 . ?
 C1 C2 1.468(7) . ?
 C2 C7 1.401(7) . ?
 C2 C3 1.396(7) . ?
 C9 C14 1.378(7) . ?
 C9 C10 1.391(7) . ?
 C9 C8 1.515(7) . ?
 C14 H14 0.9500 . ?
 C14 C13 1.392(7) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.385(7) . ?
 C29 H29A 0.9900 . ?
 C29 H29B 0.9900 . ?
 C29 C26 1.519(7) . ?
 C25 H25A 0.9900 . ?
 C25 H25B 0.9900 . ?
 C25 C26 1.537(7) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.379(7) . ?
 C22 H22 1.0000 . ?
 C22 C23 1.527(7) . ?
 C22 C24 1.525(7) . ?
 C7 H7 0.9500 . ?
 C7 C6 1.380(8) . ?
 C26 C28 1.525(7) . ?
 C26 C27 1.534(7) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.382(8) . ?
 C12 H12 0.9500 . ?
 C19 H19 1.0000 . ?
 C19 C20 1.526(7) . ?
 C19 C21 1.530(7) . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C8 H8A 1.0000 . ?
 C8 H8B 1.02(5) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C36 C34 1.518(7) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.528(7) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.380(8) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.382(8) . ?
 C5 C6 1.380(8) . ?
 C28 H28A 0.9800 . ?
 C28 H28B 0.9800 . ?
 C28 H28C 0.9800 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C4 H4 0.9500 . ?
 C6 H6 0.9500 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C17 H17A 0.9800 . ?
 C17 H17B 0.9800 . ?
 C17 H17C 0.9800 . ?
 C16 H16A 0.9800 . ?
 C16 H16B 0.9800 . ?
 C16 H16C 0.9800 . ?
 C31 H31 1.0000 . ?
 C31 C33 1.523(9) . ?
 C31 C32 1.528(9) . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C32 H32A 0.9800 . ?
 C32 H32B 0.9800 . ?
 C32 H32C 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 C1 79.82(15) . . ?
 O1 Zr1 C18 29.49(13) . . ?
 O1 Zr1 C30 162.35(14) . . ?
 O1 Zr1 C8 99.22(14) . . ?
 O2 Zr1 O1 159.65(13) . . ?
 O2 Zr1 C1 79.83(16) . . ?
 O2 Zr1 C18 162.98(14) . . ?
 O2 Zr1 C30 29.53(13) . . ?
 O2 Zr1 C8 80.01(15) . . ?
 N4 Zr1 O1 134.16(14) . . ?
 N4 Zr1 O2 59.05(14) . . ?
 N4 Zr1 C1 121.70(17) . . ?
 N4 Zr1 C18 106.08(15) . . ?
 N4 Zr1 C30 29.89(15) . . ?
 N4 Zr1 C8 120.13(15) . . ?
 N3 Zr1 O1 58.88(13) . . ?
 N3 Zr1 O2 134.77(14) . . ?
 N3 Zr1 N4 76.32(15) . . ?
 N3 Zr1 C1 122.65(17) . . ?
 N3 Zr1 C18 29.79(14) . . ?
 N3 Zr1 C30 106.22(15) . . ?
 N3 Zr1 C8 133.95(15) . . ?
 N1 Zr1 O1 95.51(15) . . ?
 N1 Zr1 O2 93.79(16) . . ?
 N1 Zr1 N4 106.46(15) . . ?
 N1 Zr1 N3 106.21(16) . . ?
 N1 Zr1 C1 116.41(17) . . ?
 N1 Zr1 C18 98.86(16) . . ?
 N1 Zr1 C30 98.11(16) . . ?
 N1 Zr1 C8 30.65(15) . . ?
 C1 Zr1 C18 104.30(16) . . ?
 C1 Zr1 C30 103.83(16) . . ?
 C1 Zr1 C8 86.96(17) . . ?
 C18 Zr1 C8 116.42(16) . . ?
 C30 Zr1 C18 135.95(15) . . ?
 C30 Zr1 C8 98.22(16) . . ?
 N1 Si1 C17 112.6(3) . . ?
 N1 Si1 C16 108.0(2) . . ?
 N1 Si1 C15 109.1(3) . . ?
 C16 Si1 C17 107.6(3) . . ?
 C16 Si1 C15 111.0(3) . . ?
 C15 Si1 C17 108.5(3) . . ?
 C18 O1 Zr1 92.6(3) . . ?
 C30 O2 Zr1 92.9(3) . . ?
 C29 N4 Zr1 138.1(3) . . ?
 C30 N4 Zr1 94.6(3) . . ?
 C30 N4 C29 127.1(4) . . ?
 C18 N3 Zr1 94.9(3) . . ?
 C18 N3 C25 126.5(4) . . ?
 C25 N3 Zr1 138.2(3) . . ?
 C18 N2 C22 121.6(4) . . ?
 C18 N2 C19 120.7(4) . . ?
 C19 N2 C22 117.1(4) . . ?
 Si1 N1 Zr1 135.1(2) . . ?
 C8 N1 Zr1 104.7(3) . . ?
 C8 N1 Si1 120.0(3) . . ?
 C30 N5 C34 121.5(4) . . ?
 C30 N5 C31 120.5(4) . . ?
 C34 N5 C31 117.0(4) . . ?
 Zr1 C1 H1A 111.3 . . ?
 Zr1 C1 H1B 111.3 . . ?
 H1A C1 H1B 109.2 . . ?
 C2 C1 Zr1 102.4(3) . . ?
 C2 C1 H1A 111.3 . . ?
 C2 C1 H1B 111.3 . . ?
 C7 C2 C1 122.8(5) . . ?
 C3 C2 C1 120.8(5) . . ?
 C3 C2 C7 116.2(5) . . ?
 O1 C18 Zr1 57.9(2) . . ?
 O1 C18 N3 112.1(4) . . ?
 O1 C18 N2 118.9(4) . . ?
 N3 C18 Zr1 55.3(3) . . ?
 N3 C18 N2 128.9(4) . . ?
 N2 C18 Zr1 168.8(4) . . ?
 C14 C9 C10 119.0(5) . . ?
 C14 C9 C8 120.9(5) . . ?
 C10 C9 C8 119.9(5) . . ?
 C9 C14 H14 119.8 . . ?
 C9 C14 C13 120.4(5) . . ?
 C13 C14 H14 119.8 . . ?
 C9 C10 H10 119.7 . . ?
 C11 C10 C9 120.6(5) . . ?
 C11 C10 H10 119.7 . . ?
 N4 C29 H29A 109.1 . . ?
 N4 C29 H29B 109.1 . . ?
 N4 C29 C26 112.3(4) . . ?
 H29A C29 H29B 107.9 . . ?
 C26 C29 H29A 109.1 . . ?
 C26 C29 H29B 109.1 . . ?
 N3 C25 H25A 109.3 . . ?
 N3 C25 H25B 109.3 . . ?
 N3 C25 C26 111.5(4) . . ?
 H25A C25 H25B 108.0 . . ?
 C26 C25 H25A 109.3 . . ?
 C26 C25 H25B 109.3 . . ?
 C14 C13 H13 119.9 . . ?
 C12 C13 C14 120.2(5) . . ?
 C12 C13 H13 119.9 . . ?
 N2 C22 H22 107.2 . . ?
 N2 C22 C23 111.4(4) . . ?
 N2 C22 C24 112.0(4) . . ?
 C23 C22 H22 107.2 . . ?
 C24 C22 H22 107.2 . . ?
 C24 C22 C23 111.4(4) . . ?
 C2 C7 H7 119.4 . . ?
 C6 C7 C2 121.2(5) . . ?
 C6 C7 H7 119.4 . . ?
 O2 C30 Zr1 57.6(2) . . ?
 O2 C30 N4 112.1(5) . . ?
 O2 C30 N5 119.5(4) . . ?
 N4 C30 Zr1 55.5(3) . . ?
 N4 C30 N5 128.4(4) . . ?
 N5 C30 Zr1 169.8(4) . . ?
 C29 C26 C25 111.2(4) . . ?
 C29 C26 C28 111.1(4) . . ?
 C29 C26 C27 106.9(4) . . ?
 C28 C26 C25 111.6(4) . . ?
 C28 C26 C27 109.1(4) . . ?
 C27 C26 C25 106.6(4) . . ?
 C10 C11 H11 120.0 . . ?
 C12 C11 C10 119.9(5) . . ?
 C12 C11 H11 120.0 . . ?
 C13 C12 C11 119.8(5) . . ?
 C13 C12 H12 120.1 . . ?
 C11 C12 H12 120.1 . . ?
 N2 C19 H19 106.1 . . ?
 N2 C19 C20 114.8(4) . . ?
 N2 C19 C21 111.8(4) . . ?
 C20 C19 H19 106.1 . . ?
 C20 C19 C21 111.4(4) . . ?
 C21 C19 H19 106.1 . . ?
 C19 C20 H20A 109.5 . . ?
 C19 C20 H20B 109.5 . . ?
 C19 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 Zr1 C8 H8A 118.0 . . ?
 Zr1 C8 H8B 66(3) . . ?
 N1 C8 Zr1 44.6(2) . . ?
 N1 C8 C9 115.9(4) . . ?
 N1 C8 H8A 118.0 . . ?
 N1 C8 H8B 110(3) . . ?
 C9 C8 Zr1 121.3(4) . . ?
 C9 C8 H8A 118.0 . . ?
 C9 C8 H8B 105(3) . . ?
 H8A C8 H8B 83.2 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 N5 C34 C36 112.6(5) . . ?
 N5 C34 H34 107.1 . . ?
 N5 C34 C35 112.4(4) . . ?
 C36 C34 H34 107.1 . . ?
 C36 C34 C35 110.3(5) . . ?
 C35 C34 H34 107.1 . . ?
 C2 C3 H3 118.7 . . ?
 C4 C3 C2 122.7(6) . . ?
 C4 C3 H3 118.7 . . ?
 C4 C5 H5 120.5 . . ?
 C6 C5 H5 120.5 . . ?
 C6 C5 C4 119.0(6) . . ?
 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 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C3 C4 C5 119.7(5) . . ?
 C3 C4 H4 120.1 . . ?
 C5 C4 H4 120.1 . . ?
 C7 C6 C5 121.1(6) . . ?
 C7 C6 H6 119.5 . . ?
 C5 C6 H6 119.5 . . ?
 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 . . ?
 C19 C21 H21A 109.5 . . ?
 C19 C21 H21B 109.5 . . ?
 C19 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 Si1 C17 H17A 109.5 . . ?
 Si1 C17 H17B 109.5 . . ?
 Si1 C17 H17C 109.5 . . ?
 H17A C17 H17B 109.5 . . ?
 H17A C17 H17C 109.5 . . ?
 H17B C17 H17C 109.5 . . ?
 Si1 C16 H16A 109.5 . . ?
 Si1 C16 H16B 109.5 . . ?
 Si1 C16 H16C 109.5 . . ?
 H16A C16 H16B 109.5 . . ?
 H16A C16 H16C 109.5 . . ?
 H16B C16 H16C 109.5 . . ?
 N5 C31 H31 106.5 . . ?
 N5 C31 C33 110.8(5) . . ?
 N5 C31 C32 113.5(6) . . ?
 C33 C31 H31 106.5 . . ?
 C33 C31 C32 112.6(6) . . ?
 C32 C31 H31 106.5 . . ?
 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 . . ?
 Si1 C15 H15A 109.5 . . ?
 Si1 C15 H15B 109.5 . . ?
 Si1 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 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 . . ?
 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 . . ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT213_ls845_a
;
PROBLEM: Atom C2              has ADP max/min Ratio .....        6.9 prolat
RESPONSE: Any attempt to model the disorder of this ellipsoid results
	  in a poorer refinement.
;
# end Validation Reply Form

data_ls839_a
_audit_creation_date               2019-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C39 H63 N7 O2 Si Zr'
_chemical_formula_sum              'C39 H63 N7 O2 Si Zr'
_chemical_formula_weight           781.27
_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             14
_space_group_name_H-M_alt          'P 1 21/n 1'
_space_group_name_Hall             '-P 2yn'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                     10.8676(3)
_cell_length_b                     20.4389(6)
_cell_length_c                     18.9581(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90.480(2)
_cell_angle_gamma                  90
_cell_volume                       4210.9(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9770
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        30.57
_cell_measurement_theta_min        2.37
_shelx_estimated_absorpt_T_max     0.955
_shelx_estimated_absorpt_T_min     0.896
_exptl_absorpt_coefficient_mu      0.330
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.6513
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0704 before and 0.0472 after correction. The Ratio of minimum to maximum transmission is 0.8729. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.232
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'irregular'
_exptl_crystal_F_000               1664
_exptl_crystal_size_max            0.34
_exptl_crystal_size_mid            0.29
_exptl_crystal_size_min            0.14
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0419
_diffrn_reflns_av_unetI/netI       0.0399
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         29
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         27
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_number              50758
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.598
_diffrn_reflns_theta_min           1.465
_diffrn_ambient_temperature        100
_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  0.997
_diffrn_measurement_device         'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type    'Bruker APEX II 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_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  10585
_reflns_number_total               12929
_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           1.897
_refine_diff_density_min           -1.807
_refine_diff_density_rms           0.093
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       464
_refine_ls_number_reflns           12929
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0631
_refine_ls_R_factor_gt             0.0487
_refine_ls_restrained_S_all        1.022
_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)+(0.0488P)²+7.0960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1136
_refine_ls_wR_factor_ref           0.1224
_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:
 C22(H22), C37(H37), C25(H25), C34(H34), C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C16(H16), C12(H12), C18(H18), C19(H19), C15(H15),
 C13(H13), C17(H17), C3(H3), C14(H14), C7(H7), C6(H6), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C10(H10A,H10B,H10C), C36(H36A,H36B,H36C), C9(H9A,H9B,
 H9C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C24(H24A,H24B,H24C), C39(H39A,
 H39B,H39C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C8(H8A,H8B,H8C)
;
_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 0.41994(2) 0.26390(2) 0.70973(2) 0.01397(6) Uani 1 1 d . . . . .
 Si1 Si 0.53466(5) 0.10618(3) 0.64412(3) 0.01564(11) Uani 1 1 d . . . . .
 O2 O 0.58214(14) 0.31469(7) 0.75391(7) 0.0150(3) Uani 1 1 d . . . . .
 O1 O 0.24249(14) 0.20811(7) 0.71675(7) 0.0178(3) Uani 1 1 d . . . . .
 N1 N 0.49575(17) 0.18612(8) 0.65636(9) 0.0151(3) Uani 1 1 d . . . . .
 N6 N 0.46641(16) 0.36766(8) 0.67857(9) 0.0153(3) Uani 1 1 d . . . . .
 N3 N 0.31958(17) 0.32339(8) 0.81246(9) 0.0156(3) Uani 1 1 d . . . . .
 N2 N 0.45925(17) 0.19757(8) 0.81343(9) 0.0168(3) Uani 1 1 d . . . . .
 N4 N 0.10251(17) 0.20729(9) 0.62664(9) 0.0174(3) Uani 1 1 d . . . . .
 N7 N 0.67579(17) 0.40340(9) 0.70457(9) 0.0170(3) Uani 1 1 d . . . . .
 N5 N 0.25849(19) 0.29176(9) 0.64593(10) 0.0221(4) Uani 1 1 d . . . . .
 C29 C 0.27940(19) 0.41090(9) 0.61709(10) 0.0153(4) Uani 1 1 d . . . . .
 C33 C 0.57419(19) 0.36430(9) 0.71022(10) 0.0148(4) Uani 1 1 d . . . . .
 C2 C 0.5045(2) 0.25378(10) 0.54466(11) 0.0191(4) Uani 1 1 d . . . . .
 C20 C 0.2079(2) 0.30723(11) 0.83693(11) 0.0211(4) Uani 1 1 d . . . . .
 H20 H 0.165947 0.271495 0.815556 0.025 Uiso 1 1 calc R . . . .
 C11 C 0.5735(2) 0.19272(10) 0.84052(11) 0.0195(4) Uani 1 1 d . . . . .
 H11 H 0.637771 0.217050 0.819218 0.023 Uiso 1 1 calc R . . . .
 C32 C 0.42047(19) 0.41140(9) 0.62391(11) 0.0162(4) Uani 1 1 d . . . . .
 H32A H 0.456407 0.398496 0.578157 0.019 Uiso 1 1 calc R . . . .
 H32B H 0.448203 0.456498 0.634560 0.019 Uiso 1 1 calc R . . . .
 C22 C 0.0384(2) 0.15140(10) 0.65990(11) 0.0164(4) Uani 1 1 d . . . . .
 H22 H -0.033012 0.140790 0.628293 0.020 Uiso 1 1 calc R . . . .
 C28 C 0.2291(2) 0.34305(10) 0.59515(11) 0.0204(4) Uani 1 1 d . . . . .
 H28A H 0.138549 0.345895 0.589591 0.024 Uiso 1 1 calc R . . . .
 H28B H 0.263710 0.331033 0.548793 0.024 Uiso 1 1 calc R . . . .
 C31 C 0.2485(2) 0.45780(10) 0.55631(12) 0.0216(4) Uani 1 1 d . . . . .
 H31A H 0.288445 0.500077 0.564814 0.032 Uiso 1 1 calc GR . . . .
 H31B H 0.159138 0.463968 0.553409 0.032 Uiso 1 1 calc GR . . . .
 H31C H 0.278045 0.439303 0.511875 0.032 Uiso 1 1 calc GR . . . .
 C16 C 0.3761(2) 0.37461(10) 0.84319(11) 0.0181(4) Uani 1 1 d . . . . .
 H16 H 0.455398 0.386671 0.827000 0.022 Uiso 1 1 calc R . . . .
 C10 C 0.4905(2) 0.05566(11) 0.72220(12) 0.0238(5) Uani 1 1 d . . . . .
 H10A H 0.540461 0.068591 0.763135 0.036 Uiso 1 1 calc GR . . . .
 H10B H 0.504527 0.009297 0.711825 0.036 Uiso 1 1 calc GR . . . .
 H10C H 0.403229 0.062618 0.732539 0.036 Uiso 1 1 calc GR . . . .
 C12 C 0.6016(2) 0.15370(11) 0.89830(12) 0.0219(4) Uani 1 1 d . . . . .
 H12 H 0.683621 0.151139 0.915856 0.026 Uiso 1 1 calc R . . . .
 C18 C 0.2098(2) 0.39299(11) 0.92231(12) 0.0234(4) Uani 1 1 d . . . . .
 H18 H 0.172603 0.416652 0.959617 0.028 Uiso 1 1 calc R . . . .
 C19 C 0.1507(2) 0.33991(12) 0.89165(13) 0.0261(5) Uani 1 1 d . . . . .
 H19 H 0.072362 0.326184 0.907864 0.031 Uiso 1 1 calc R . . . .
 C37 C 0.7732(2) 0.40190(11) 0.75987(12) 0.0213(4) Uani 1 1 d . . . . .
 H37 H 0.827878 0.440181 0.750208 0.026 Uiso 1 1 calc R . . . .
 C36 C 0.6688(2) 0.52077(11) 0.67061(14) 0.0263(5) Uani 1 1 d . . . . .
 H36A H 0.587408 0.523669 0.692274 0.039 Uiso 1 1 calc GR . . . .
 H36B H 0.672155 0.550165 0.629833 0.039 Uiso 1 1 calc GR . . . .
 H36C H 0.731943 0.533533 0.705151 0.039 Uiso 1 1 calc GR . . . .
 C21 C 0.1978(2) 0.23729(10) 0.66116(11) 0.0190(4) Uani 1 1 d . . . . .
 C9 C 0.4562(2) 0.06690(11) 0.56626(12) 0.0249(5) Uani 1 1 d . . . . .
 H9A H 0.367047 0.066542 0.573669 0.037 Uiso 1 1 calc GR . . . .
 H9B H 0.485793 0.021882 0.561038 0.037 Uiso 1 1 calc GR . . . .
 H9C H 0.474770 0.091775 0.523464 0.037 Uiso 1 1 calc GR . . . .
 C15 C 0.3696(2) 0.16358(11) 0.84466(12) 0.0212(4) Uani 1 1 d . . . . .
 H15 H 0.288331 0.166826 0.826145 0.025 Uiso 1 1 calc R . . . .
 C13 C 0.5085(2) 0.11861(11) 0.92990(12) 0.0248(5) Uani 1 1 d . . . . .
 H13 H 0.525370 0.091414 0.969442 0.030 Uiso 1 1 calc R . . . .
 C25 C 0.0646(2) 0.22352(11) 0.55386(11) 0.0230(5) Uani 1 1 d . . . . .
 H25 H 0.122531 0.257694 0.536209 0.028 Uiso 1 1 calc R . . . .
 C34 C 0.6919(2) 0.45050(10) 0.64655(11) 0.0176(4) Uani 1 1 d . . . . .
 H34 H 0.628359 0.440043 0.609827 0.021 Uiso 1 1 calc R . . . .
 C23 C 0.1158(2) 0.08930(11) 0.66430(14) 0.0258(5) Uani 1 1 d . . . . .
 H23A H 0.147815 0.078750 0.617481 0.039 Uiso 1 1 calc GR . . . .
 H23B H 0.064799 0.053050 0.681063 0.039 Uiso 1 1 calc GR . . . .
 H23C H 0.184662 0.096188 0.697195 0.039 Uiso 1 1 calc GR . . . .
 C35 C 0.8177(2) 0.44355(12) 0.61170(13) 0.0248(5) Uani 1 1 d . . . . .
 H35A H 0.882389 0.456349 0.645274 0.037 Uiso 1 1 calc GR . . . .
 H35B H 0.821138 0.471897 0.570067 0.037 Uiso 1 1 calc GR . . . .
 H35C H 0.830124 0.397964 0.597421 0.037 Uiso 1 1 calc GR . . . .
 C17 C 0.3246(2) 0.41072(11) 0.89727(12) 0.0215(4) Uani 1 1 d . . . . .
 H17 H 0.367192 0.447085 0.916886 0.026 Uiso 1 1 calc R . . . .
 C24 C -0.0162(2) 0.16937(12) 0.73120(12) 0.0237(4) Uani 1 1 d . . . . .
 H24A H 0.050322 0.176025 0.765649 0.036 Uiso 1 1 calc GR . . . .
 H24B H -0.069847 0.133898 0.747237 0.036 Uiso 1 1 calc GR . . . .
 H24C H -0.064290 0.209737 0.726518 0.036 Uiso 1 1 calc GR . . . .
 C39 C 0.7237(2) 0.41219(12) 0.83423(12) 0.0268(5) Uani 1 1 d . . . . .
 H39A H 0.670196 0.450799 0.834728 0.040 Uiso 1 1 calc GR . . . .
 H39B H 0.792533 0.418757 0.867171 0.040 Uiso 1 1 calc GR . . . .
 H39C H 0.676435 0.373615 0.848493 0.040 Uiso 1 1 calc GR . . . .
 C3 C 0.4028(2) 0.22478(11) 0.51386(12) 0.0238(4) Uani 1 1 d . . . . .
 H3 H 0.359803 0.191630 0.538678 0.029 Uiso 1 1 calc R . . . .
 C14 C 0.3902(2) 0.12372(12) 0.90303(13) 0.0262(5) Uani 1 1 d . . . . .
 H14 H 0.324320 0.100446 0.924029 0.031 Uiso 1 1 calc R . . . .
 C30 C 0.2190(2) 0.43526(12) 0.68435(12) 0.0240(5) Uani 1 1 d . . . . .
 H30A H 0.236863 0.404740 0.722966 0.036 Uiso 1 1 calc GR . . . .
 H30B H 0.129800 0.438114 0.677012 0.036 Uiso 1 1 calc GR . . . .
 H30C H 0.251499 0.478619 0.696365 0.036 Uiso 1 1 calc GR . . . .
 C7 C 0.5717(2) 0.30053(12) 0.50433(13) 0.0269(5) Uani 1 1 d . . . . .
 H7 H 0.645561 0.318663 0.523038 0.032 Uiso 1 1 calc R . . . .
 C1 C 0.5485(2) 0.23851(11) 0.61642(12) 0.0219(4) Uani 1 1 d . . . . .
 H1 H 0.638054 0.246545 0.625221 0.026 Uiso 1 1 calc R . . . .
 C38 C 0.8552(2) 0.34149(13) 0.75548(14) 0.0291(5) Uani 1 1 d . . . . .
 H38A H 0.806467 0.302356 0.765890 0.044 Uiso 1 1 calc GR . . . .
 H38B H 0.922641 0.345296 0.789856 0.044 Uiso 1 1 calc GR . . . .
 H38C H 0.889037 0.337979 0.707887 0.044 Uiso 1 1 calc GR . . . .
 C26 C 0.0741(3) 0.16472(14) 0.50447(12) 0.0310(6) Uani 1 1 d . . . . .
 H26A H 0.157713 0.146819 0.506838 0.046 Uiso 1 1 calc GR . . . .
 H26B H 0.055624 0.178527 0.456023 0.046 Uiso 1 1 calc GR . . . .
 H26C H 0.015165 0.131086 0.518851 0.046 Uiso 1 1 calc GR . . . .
 C27 C -0.0641(3) 0.25266(13) 0.55142(15) 0.0324(6) Uani 1 1 d . . . . .
 H27A H -0.122923 0.221078 0.570552 0.049 Uiso 1 1 calc GR . . . .
 H27B H -0.086518 0.262874 0.502465 0.049 Uiso 1 1 calc GR . . . .
 H27C H -0.065875 0.292795 0.579669 0.049 Uiso 1 1 calc GR . . . .
 C6 C 0.5298(3) 0.31986(13) 0.43753(13) 0.0352(6) Uani 1 1 d . . . . .
 H6 H 0.573788 0.351885 0.411580 0.042 Uiso 1 1 calc R . . . .
 C5 C 0.4252(3) 0.29243(15) 0.40971(14) 0.0341(6) Uani 1 1 d . . . . .
 H5 H 0.394857 0.306555 0.365099 0.041 Uiso 1 1 calc R . . . .
 C8 C 0.7045(2) 0.09862(14) 0.62964(16) 0.0323(6) Uani 1 1 d . . . . .
 H8A H 0.728022 0.125288 0.588972 0.048 Uiso 1 1 calc GR . . . .
 H8B H 0.725288 0.052737 0.620666 0.048 Uiso 1 1 calc GR . . . .
 H8C H 0.748875 0.113893 0.671728 0.048 Uiso 1 1 calc GR . . . .
 C4 C 0.3624(2) 0.24331(13) 0.44714(13) 0.0282(5) Uani 1 1 d . . . . .
 H4 H 0.292261 0.222810 0.426662 0.034 Uiso 1 1 calc R . . . .


_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 2.2049(15) . ?
 Zr1 O1 2.2453(15) . ?
 Zr1 N1 2.0600(17) . ?
 Zr1 N6 2.2599(17) . ?
 Zr1 N3 2.5488(17) . ?
 Zr1 N2 2.4230(17) . ?
 Zr1 N5 2.1978(19) . ?
 Zr1 C33 2.650(2) . ?
 Zr1 C21 2.633(2) . ?
 Zr1 C1 2.322(2) . ?
 Si1 N1 1.7041(18) . ?
 Si1 C10 1.871(2) . ?
 Si1 C9 1.879(2) . ?
 Si1 C8 1.874(3) . ?
 O2 C33 1.312(2) . ?
 O1 C21 1.301(2) . ?
 N1 C1 1.434(3) . ?
 N6 C33 1.313(3) . ?
 N6 C32 1.454(3) . ?
 N3 C20 1.344(3) . ?
 N3 C16 1.344(3) . ?
 N2 C11 1.344(3) . ?
 N2 C15 1.339(3) . ?
 N4 C22 1.482(3) . ?
 N4 C21 1.366(3) . ?
 N4 C25 1.475(3) . ?
 N7 C33 1.368(3) . ?
 N7 C37 1.484(3) . ?
 N7 C34 1.473(3) . ?
 N5 C28 1.457(3) . ?
 N5 C21 1.327(3) . ?
 C29 C32 1.538(3) . ?
 C29 C28 1.546(3) . ?
 C29 C31 1.534(3) . ?
 C29 C30 1.523(3) . ?
 C2 C3 1.380(3) . ?
 C2 C7 1.428(3) . ?
 C2 C1 1.471(3) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.385(3) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.387(3) . ?
 C32 H32A 0.9900 . ?
 C32 H32B 0.9900 . ?
 C22 H22 1.0000 . ?
 C22 C23 1.525(3) . ?
 C22 C24 1.526(3) . ?
 C28 H28A 0.9900 . ?
 C28 H28B 0.9900 . ?
 C31 H31A 0.9800 . ?
 C31 H31B 0.9800 . ?
 C31 H31C 0.9800 . ?
 C16 H16 0.9500 . ?
 C16 C17 1.385(3) . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C12 H12 0.9500 . ?
 C12 C13 1.382(3) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.386(3) . ?
 C18 C17 1.386(3) . ?
 C19 H19 0.9500 . ?
 C37 H37 1.0000 . ?
 C37 C39 1.528(3) . ?
 C37 C38 1.525(3) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 C36 C34 1.528(3) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C15 H15 0.9500 . ?
 C15 C14 1.391(3) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.382(3) . ?
 C25 H25 1.0000 . ?
 C25 C26 1.528(3) . ?
 C25 C27 1.520(4) . ?
 C34 H34 1.0000 . ?
 C34 C35 1.530(3) . ?
 C23 H23A 0.9800 . ?
 C23 H23B 0.9800 . ?
 C23 H23C 0.9800 . ?
 C35 H35A 0.9800 . ?
 C35 H35B 0.9800 . ?
 C35 H35C 0.9800 . ?
 C17 H17 0.9500 . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C3 H3 0.9500 . ?
 C3 C4 1.388(3) . ?
 C14 H14 0.9500 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C7 H7 0.9500 . ?
 C7 C6 1.399(3) . ?
 C1 H1 1.0000 . ?
 C38 H38A 0.9800 . ?
 C38 H38B 0.9800 . ?
 C38 H38C 0.9800 . ?
 C26 H26A 0.9800 . ?
 C26 H26B 0.9800 . ?
 C26 H26C 0.9800 . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C6 H6 0.9500 . ?
 C6 C5 1.370(4) . ?
 C5 H5 0.9500 . ?
 C5 C4 1.409(4) . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C4 H4 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 154.28(5) . . ?
 O2 Zr1 N6 58.52(6) . . ?
 O2 Zr1 N3 80.27(6) . . ?
 O2 Zr1 N2 79.65(6) . . ?
 O2 Zr1 C33 29.58(5) . . ?
 O2 Zr1 C21 163.28(6) . . ?
 O2 Zr1 C1 84.87(7) . . ?
 O1 Zr1 N6 133.32(6) . . ?
 O1 Zr1 N3 79.85(6) . . ?
 O1 Zr1 N2 79.25(6) . . ?
 O1 Zr1 C33 159.52(6) . . ?
 O1 Zr1 C21 29.60(6) . . ?
 O1 Zr1 C1 117.01(7) . . ?
 N1 Zr1 O2 103.19(6) . . ?
 N1 Zr1 O1 89.11(6) . . ?
 N1 Zr1 N6 120.31(7) . . ?
 N1 Zr1 N3 156.77(6) . . ?
 N1 Zr1 N2 84.16(6) . . ?
 N1 Zr1 N5 104.50(7) . . ?
 N1 Zr1 C33 110.10(7) . . ?
 N1 Zr1 C21 92.18(7) . . ?
 N1 Zr1 C1 37.60(7) . . ?
 N6 Zr1 N3 81.38(6) . . ?
 N6 Zr1 N2 134.34(6) . . ?
 N6 Zr1 C33 29.70(6) . . ?
 N6 Zr1 C21 107.97(6) . . ?
 N6 Zr1 C1 82.72(7) . . ?
 N3 Zr1 C33 84.41(6) . . ?
 N3 Zr1 C21 88.21(6) . . ?
 N2 Zr1 N3 73.78(6) . . ?
 N2 Zr1 C33 108.86(6) . . ?
 N2 Zr1 C21 108.85(6) . . ?
 N5 Zr1 O2 135.98(6) . . ?
 N5 Zr1 O1 58.81(6) . . ?
 N5 Zr1 N6 78.00(7) . . ?
 N5 Zr1 N3 87.26(7) . . ?
 N5 Zr1 N2 136.55(7) . . ?
 N5 Zr1 C33 107.66(7) . . ?
 N5 Zr1 C21 30.20(7) . . ?
 N5 Zr1 C1 96.96(8) . . ?
 C21 Zr1 C33 137.67(6) . . ?
 C1 Zr1 N3 162.32(7) . . ?
 C1 Zr1 N2 112.95(7) . . ?
 C1 Zr1 C33 77.94(7) . . ?
 C1 Zr1 C21 104.06(8) . . ?
 N1 Si1 C10 110.84(9) . . ?
 N1 Si1 C9 113.91(10) . . ?
 N1 Si1 C8 110.16(11) . . ?
 C10 Si1 C9 105.54(11) . . ?
 C10 Si1 C8 109.27(12) . . ?
 C8 Si1 C9 106.91(12) . . ?
 C33 O2 Zr1 94.35(12) . . ?
 C21 O1 Zr1 91.95(12) . . ?
 Si1 N1 Zr1 155.16(10) . . ?
 C1 N1 Zr1 81.15(12) . . ?
 C1 N1 Si1 122.93(15) . . ?
 C33 N6 Zr1 91.82(12) . . ?
 C33 N6 C32 131.11(17) . . ?
 C32 N6 Zr1 133.42(13) . . ?
 C20 N3 Zr1 122.68(14) . . ?
 C20 N3 C16 116.89(18) . . ?
 C16 N3 Zr1 120.40(14) . . ?
 C11 N2 Zr1 120.50(14) . . ?
 C15 N2 Zr1 121.68(14) . . ?
 C15 N2 C11 117.80(18) . . ?
 C21 N4 C22 119.98(17) . . ?
 C21 N4 C25 123.52(17) . . ?
 C25 N4 C22 116.28(16) . . ?
 C33 N7 C37 120.28(17) . . ?
 C33 N7 C34 122.79(17) . . ?
 C34 N7 C37 116.87(17) . . ?
 C28 N5 Zr1 136.04(15) . . ?
 C21 N5 Zr1 93.37(14) . . ?
 C21 N5 C28 129.84(19) . . ?
 C32 C29 C28 112.26(17) . . ?
 C31 C29 C32 105.73(17) . . ?
 C31 C29 C28 106.46(16) . . ?
 C30 C29 C32 111.34(17) . . ?
 C30 C29 C28 111.38(19) . . ?
 C30 C29 C31 109.36(18) . . ?
 O2 C33 Zr1 56.07(10) . . ?
 O2 C33 N6 112.51(17) . . ?
 O2 C33 N7 116.88(18) . . ?
 N6 C33 Zr1 58.48(10) . . ?
 N6 C33 N7 130.61(18) . . ?
 N7 C33 Zr1 164.41(15) . . ?
 C3 C2 C7 118.2(2) . . ?
 C3 C2 C1 123.6(2) . . ?
 C7 C2 C1 118.3(2) . . ?
 N3 C20 H20 118.2 . . ?
 N3 C20 C19 123.5(2) . . ?
 C19 C20 H20 118.2 . . ?
 N2 C11 H11 118.6 . . ?
 N2 C11 C12 122.8(2) . . ?
 C12 C11 H11 118.6 . . ?
 N6 C32 C29 113.08(16) . . ?
 N6 C32 H32A 109.0 . . ?
 N6 C32 H32B 109.0 . . ?
 C29 C32 H32A 109.0 . . ?
 C29 C32 H32B 109.0 . . ?
 H32A C32 H32B 107.8 . . ?
 N4 C22 H22 106.1 . . ?
 N4 C22 C23 113.80(18) . . ?
 N4 C22 C24 112.29(17) . . ?
 C23 C22 H22 106.1 . . ?
 C23 C22 C24 111.75(19) . . ?
 C24 C22 H22 106.1 . . ?
 N5 C28 C29 113.09(17) . . ?
 N5 C28 H28A 109.0 . . ?
 N5 C28 H28B 109.0 . . ?
 C29 C28 H28A 109.0 . . ?
 C29 C28 H28B 109.0 . . ?
 H28A C28 H28B 107.8 . . ?
 C29 C31 H31A 109.5 . . ?
 C29 C31 H31B 109.5 . . ?
 C29 C31 H31C 109.5 . . ?
 H31A C31 H31B 109.5 . . ?
 H31A C31 H31C 109.5 . . ?
 H31B C31 H31C 109.5 . . ?
 N3 C16 H16 118.3 . . ?
 N3 C16 C17 123.4(2) . . ?
 C17 C16 H16 118.3 . . ?
 Si1 C10 H10A 109.5 . . ?
 Si1 C10 H10B 109.5 . . ?
 Si1 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C11 C12 H12 120.5 . . ?
 C13 C12 C11 118.9(2) . . ?
 C13 C12 H12 120.5 . . ?
 C19 C18 H18 120.8 . . ?
 C17 C18 H18 120.8 . . ?
 C17 C18 C19 118.4(2) . . ?
 C20 C19 C18 118.8(2) . . ?
 C20 C19 H19 120.6 . . ?
 C18 C19 H19 120.6 . . ?
 N7 C37 H37 106.0 . . ?
 N7 C37 C39 113.19(19) . . ?
 N7 C37 C38 113.06(19) . . ?
 C39 C37 H37 106.0 . . ?
 C38 C37 H37 106.0 . . ?
 C38 C37 C39 111.86(19) . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C34 C36 H36A 109.5 . . ?
 C34 C36 H36B 109.5 . . ?
 C34 C36 H36C 109.5 . . ?
 O1 C21 Zr1 58.45(11) . . ?
 O1 C21 N4 117.29(18) . . ?
 O1 C21 N5 112.22(18) . . ?
 N4 C21 Zr1 161.72(17) . . ?
 N5 C21 Zr1 56.43(11) . . ?
 N5 C21 N4 130.44(19) . . ?
 Si1 C9 H9A 109.5 . . ?
 Si1 C9 H9B 109.5 . . ?
 Si1 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 N2 C15 H15 118.6 . . ?
 N2 C15 C14 122.9(2) . . ?
 C14 C15 H15 118.6 . . ?
 C12 C13 H13 120.5 . . ?
 C12 C13 C14 118.9(2) . . ?
 C14 C13 H13 120.5 . . ?
 N4 C25 H25 107.3 . . ?
 N4 C25 C26 112.1(2) . . ?
 N4 C25 C27 111.5(2) . . ?
 C26 C25 H25 107.3 . . ?
 C27 C25 H25 107.3 . . ?
 C27 C25 C26 110.9(2) . . ?
 N7 C34 C36 111.73(18) . . ?
 N7 C34 H34 107.1 . . ?
 N7 C34 C35 111.98(18) . . ?
 C36 C34 H34 107.1 . . ?
 C36 C34 C35 111.48(19) . . ?
 C35 C34 H34 107.1 . . ?
 C22 C23 H23A 109.5 . . ?
 C22 C23 H23B 109.5 . . ?
 C22 C23 H23C 109.5 . . ?
 H23A C23 H23B 109.5 . . ?
 H23A C23 H23C 109.5 . . ?
 H23B C23 H23C 109.5 . . ?
 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 . . ?
 C16 C17 C18 119.0(2) . . ?
 C16 C17 H17 120.5 . . ?
 C18 C17 H17 120.5 . . ?
 C22 C24 H24A 109.5 . . ?
 C22 C24 H24B 109.5 . . ?
 C22 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 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 . . ?
 C2 C3 H3 119.5 . . ?
 C2 C3 C4 121.0(2) . . ?
 C4 C3 H3 119.5 . . ?
 C15 C14 H14 120.6 . . ?
 C13 C14 C15 118.7(2) . . ?
 C13 C14 H14 120.6 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 C2 C7 H7 119.7 . . ?
 C6 C7 C2 120.6(3) . . ?
 C6 C7 H7 119.7 . . ?
 Zr1 C1 H1 115.3 . . ?
 N1 C1 Zr1 61.25(11) . . ?
 N1 C1 C2 121.2(2) . . ?
 N1 C1 H1 115.3 . . ?
 C2 C1 Zr1 117.67(16) . . ?
 C2 C1 H1 115.3 . . ?
 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 . . ?
 C25 C26 H26A 109.5 . . ?
 C25 C26 H26B 109.5 . . ?
 C25 C26 H26C 109.5 . . ?
 H26A C26 H26B 109.5 . . ?
 H26A C26 H26C 109.5 . . ?
 H26B C26 H26C 109.5 . . ?
 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 . . ?
 C7 C6 H6 120.1 . . ?
 C5 C6 C7 119.7(3) . . ?
 C5 C6 H6 120.1 . . ?
 C6 C5 H5 119.9 . . ?
 C6 C5 C4 120.1(2) . . ?
 C4 C5 H5 119.9 . . ?
 Si1 C8 H8A 109.5 . . ?
 Si1 C8 H8B 109.5 . . ?
 Si1 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C3 C4 C5 120.2(3) . . ?
 C3 C4 H4 119.9 . . ?
 C5 C4 H4 119.9 . . ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_submission_special_instructions  'No special instructions were received'

data_platon_sq
_audit_creation_date               2020-07-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C48 H68 N6 O2 Si Zr'
_chemical_formula_sum              'C48 H68 N6 O2 Si Zr'
_chemical_formula_weight           880.39
_chemical_absolute_configuration   ad
_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             4
_space_group_name_H-M_alt          'P 1 21 1'
_space_group_name_Hall             'P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'

_cell_length_a                     11.8111(7)
_cell_length_b                     39.5535(19)
_cell_length_c                     12.1276(7)
_cell_angle_alpha                  90
_cell_angle_beta                   93.288(3)
_cell_angle_gamma                  90
_cell_volume                       5656.3(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9956
_cell_measurement_temperature      100
_cell_measurement_theta_max        23.264
_cell_measurement_theta_min        2.397
_shelx_estimated_absorpt_T_max     0.973
_shelx_estimated_absorpt_T_min     0.949
_exptl_absorpt_coefficient_mu      0.252
_exptl_absorpt_correction_T_max    0.7449
_exptl_absorpt_correction_T_min    0.6513
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0756 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.8743. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.034
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         irregular
_exptl_crystal_F_000               1872
_exptl_crystal_size_max            0.21
_exptl_crystal_size_mid            0.17
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0494
_diffrn_reflns_av_unetI/netI       0.0604
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -13
_diffrn_reflns_limit_k_max         44
_diffrn_reflns_limit_k_min         -44
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -13
_diffrn_reflns_number              54817
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          23.579
_diffrn_reflns_theta_max           23.579
_diffrn_reflns_theta_min           1.682
_diffrn_ambient_temperature        100
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device         'Bruker-Nonius Kappa diffractometer'
_diffrn_measurement_device_type    'Bruker APEX II 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'
_reflns_Friedel_coverage           0.967
_reflns_Friedel_fraction_full      0.998
_reflns_Friedel_fraction_max       0.998
_reflns_number_gt                  15062
_reflns_number_total               16833
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         '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      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           2.218
_refine_diff_density_min           -1.934
_refine_diff_density_rms           0.088
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack     0.5
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.031
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1059
_refine_ls_number_reflns           16833
_refine_ls_number_restraints       1759
_refine_ls_R_factor_all            0.0683
_refine_ls_R_factor_gt             0.0603
_refine_ls_restrained_S_all        0.986
_refine_ls_shift/su_max            0.020
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0760P)²+14.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1472
_refine_ls_wR_factor_ref           0.1515
_refine_special_details
;
 Refined as a 2-component perfect inversion twin.
;
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C30_1) = Uanis(C30_2)
Uanis(C42_1) = Uanis(C42_2)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C46(H46), C43(H43), C1(H1), C31(H31), C34(H34), C46(H46),
 C43(H43), C1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C37(H37A,H37B), C41(H41A,H41B), C37(H37A,H37B)
4.c Aromatic/amide H refined with riding coordinates:
 C29(H29), C28(H28), C27(H27), C26(H26), C25(H25), C15(H15), C14(H14),
 C13(H13), C12(H12), C11(H11), C9(H9), C8(H8), C7(H7), C6(H6), C5(H5), C21(H21),
  C20(H20), C19(H19), C18(H18), C17(H17), C29(H29), C28(H28), C27(H27),
 C26(H26), C25(H25), C15(H15), C14(H14), C13(H13), C12(H12), C11(H11), C9(H9),
 C8(H8), C7(H7), C6(H6), C5(H5), C21(H21), C20(H20), C19(H19), C18(H18),
 C17(H17)
4.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Zr1_1 Zr 0.47000(6) 0.60427(2) -0.22187(7) 0.0135(2) Uani 1 1 d . U . . .
 Si1_1 Si 0.7087(2) 0.61923(7) -0.0496(2) 0.0171(6) Uani 1 1 d . U . . .
 O2_1 O 0.4491(5) 0.65633(16) -0.2898(5) 0.0200(14) Uani 1 1 d . U . . .
 O1_1 O 0.4570(6) 0.54866(19) -0.2151(5) 0.0218(16) Uani 1 1 d . U . . .
 N5_1 N 0.4017(7) 0.6464(2) -0.1217(7) 0.0198(17) Uani 1 1 d . U . . .
 N4_1 N 0.3856(6) 0.57788(19) -0.0883(5) 0.0120(15) Uani 1 1 d . U . . .
 N3_1 N 0.4520(6) 0.51981(19) -0.0546(6) 0.0146(16) Uani 1 1 d . U . . .
 N6_1 N 0.4031(7) 0.7034(2) -0.1941(7) 0.0242(18) Uani 1 1 d . U . . .
 N2_1 N 0.3004(6) 0.5975(2) -0.3428(6) 0.0160(17) Uani 1 1 d . U . . .
 N1_1 N 0.6430(6) 0.6070(2) -0.1767(5) 0.0149(15) Uani 1 1 d . U . . .
 C3_1 C 0.5541(8) 0.5900(2) -0.3832(7) 0.0123(18) Uani 1 1 d . U . . .
 C42_1 C 0.4157(8) 0.6693(2) -0.1983(7) 0.0157(13) Uani 1 1 d . U . . .
 C41_1 C 0.3363(9) 0.6504(2) -0.0279(8) 0.021(2) Uani 1 1 d . U . . .
 H41A_1 H 0.288781 0.670900 -0.038272 0.025 Uiso 1 1 calc R . . . .
 H41B_1 H 0.388460 0.654139 0.037811 0.025 Uiso 1 1 calc R . . . .
 C38_1 C 0.2583(8) 0.6200(2) -0.0048(7) 0.0161(19) Uani 1 1 d . U . . .
 C37_1 C 0.3275(7) 0.5881(2) 0.0096(7) 0.0138(18) Uani 1 1 d . U . . .
 H37A_1 H 0.384796 0.591344 0.071561 0.017 Uiso 1 1 calc R . . . .
 H37B_1 H 0.276791 0.569469 0.030310 0.017 Uiso 1 1 calc R . . . .
 C30_1 C 0.4300(8) 0.5485(3) -0.1131(7) 0.0152(14) Uani 1 1 d . U . . .
 C31_1 C 0.5047(8) 0.4904(2) -0.1086(7) 0.0170(19) Uani 1 1 d . U . . .
 H31_1 H 0.516447 0.472736 -0.050139 0.020 Uiso 1 1 calc R . . . .
 C32_1 C 0.4257(8) 0.4746(3) -0.2000(8) 0.022(2) Uani 1 1 d . U . . .
 H32A_1 H 0.355691 0.466915 -0.168203 0.033 Uiso 1 1 calc GR . . . .
 H32B_1 H 0.463728 0.455247 -0.232384 0.033 Uiso 1 1 calc GR . . . .
 H32C_1 H 0.407450 0.491449 -0.257388 0.033 Uiso 1 1 calc GR . . . .
 C33_1 C 0.6226(8) 0.4983(2) -0.1493(8) 0.022(2) Uani 1 1 d . U . . .
 H33A_1 H 0.615681 0.515278 -0.208171 0.033 Uiso 1 1 calc GR . . . .
 H33B_1 H 0.655855 0.477592 -0.177989 0.033 Uiso 1 1 calc GR . . . .
 H33C_1 H 0.671621 0.507025 -0.087871 0.033 Uiso 1 1 calc GR . . . .
 C34_1 C 0.4542(8) 0.5190(2) 0.0664(7) 0.017(2) Uani 1 1 d . U . . .
 H34_1 H 0.423525 0.541206 0.090545 0.021 Uiso 1 1 calc R . . . .
 C35_1 C 0.5737(9) 0.5158(3) 0.1207(8) 0.029(2) Uani 1 1 d . U . . .
 H35A_1 H 0.605608 0.493789 0.102115 0.044 Uiso 1 1 calc GR . . . .
 H35B_1 H 0.570339 0.517678 0.200974 0.044 Uiso 1 1 calc GR . . . .
 H35C_1 H 0.621689 0.533862 0.093687 0.044 Uiso 1 1 calc GR . . . .
 C36_1 C 0.3760(9) 0.4918(3) 0.1075(8) 0.024(2) Uani 1 1 d . U . . .
 H36A_1 H 0.301609 0.493497 0.067768 0.036 Uiso 1 1 calc GR . . . .
 H36B_1 H 0.367417 0.494806 0.186772 0.036 Uiso 1 1 calc GR . . . .
 H36C_1 H 0.408635 0.469437 0.094411 0.036 Uiso 1 1 calc GR . . . .
 C39_1 C 0.2024(9) 0.6266(3) 0.1023(8) 0.025(2) Uani 1 1 d . U . . .
 H39A_1 H 0.260829 0.629024 0.162490 0.038 Uiso 1 1 calc GR . . . .
 H39B_1 H 0.152540 0.607652 0.118122 0.038 Uiso 1 1 calc GR . . . .
 H39C_1 H 0.157716 0.647471 0.095561 0.038 Uiso 1 1 calc GR . . . .
 C40_1 C 0.1667(8) 0.6166(3) -0.0995(8) 0.020(2) Uani 1 1 d . U . . .
 H40A_1 H 0.118961 0.636920 -0.102336 0.030 Uiso 1 1 calc GR . . . .
 H40B_1 H 0.119781 0.596737 -0.086902 0.030 Uiso 1 1 calc GR . . . .
 H40C_1 H 0.203038 0.614109 -0.169715 0.030 Uiso 1 1 calc GR . . . .
 C46_1 C 0.4202(9) 0.7219(3) -0.0904(10) 0.029(2) Uani 1 1 d . U . . .
 H46_1 H 0.435428 0.704778 -0.030842 0.035 Uiso 1 1 calc R . . . .
 C47_1 C 0.5224(11) 0.7453(3) -0.0887(11) 0.043(3) Uani 1 1 d . U . . .
 H47A_1 H 0.589334 0.732556 -0.108503 0.064 Uiso 1 1 calc GR . . . .
 H47B_1 H 0.535788 0.754878 -0.014528 0.064 Uiso 1 1 calc GR . . . .
 H47C_1 H 0.507903 0.763684 -0.141994 0.064 Uiso 1 1 calc GR . . . .
 C48_1 C 0.3139(11) 0.7421(3) -0.0602(12) 0.049(3) Uani 1 1 d . U . . .
 H48A_1 H 0.302211 0.761160 -0.111219 0.073 Uiso 1 1 calc GR . . . .
 H48B_1 H 0.324963 0.750644 0.015539 0.073 Uiso 1 1 calc GR . . . .
 H48C_1 H 0.247333 0.727287 -0.065692 0.073 Uiso 1 1 calc GR . . . .
 C43_1 C 0.3905(11) 0.7242(3) -0.2947(10) 0.040(3) Uani 1 1 d . U . . .
 H43_1 H 0.380148 0.747912 -0.268891 0.048 Uiso 1 1 calc R . . . .
 C44_1 C 0.4921(13) 0.7251(3) -0.3670(12) 0.057(4) Uani 1 1 d . U . . .
 H44A_1 H 0.560777 0.730576 -0.321400 0.086 Uiso 1 1 calc GR . . . .
 H44B_1 H 0.479562 0.742310 -0.424491 0.086 Uiso 1 1 calc GR . . . .
 H44C_1 H 0.501128 0.702920 -0.401628 0.086 Uiso 1 1 calc GR . . . .
 C45_1 C 0.2780(13) 0.7148(3) -0.3639(11) 0.053(4) Uani 1 1 d . U . . .
 H45A_1 H 0.288854 0.693687 -0.403963 0.080 Uiso 1 1 calc GR . . . .
 H45B_1 H 0.258805 0.732997 -0.416729 0.080 Uiso 1 1 calc GR . . . .
 H45C_1 H 0.216199 0.712065 -0.314054 0.080 Uiso 1 1 calc GR . . . .
 C29_1 C 0.2272(8) 0.5721(3) -0.3291(7) 0.018(2) Uani 1 1 d . U . . .
 H29_1 H 0.238986 0.557867 -0.266345 0.022 Uiso 1 1 calc R . . . .
 C28_1 C 0.1359(9) 0.5656(3) -0.4018(8) 0.025(2) Uani 1 1 d . U . . .
 H28_1 H 0.087387 0.547009 -0.389114 0.030 Uiso 1 1 calc R . . . .
 C27_1 C 0.1147(9) 0.5859(3) -0.4926(8) 0.032(2) Uani 1 1 d . U . . .
 H27_1 H 0.051825 0.582089 -0.543480 0.038 Uiso 1 1 calc R . . . .
 C26_1 C 0.1894(10) 0.6122(3) -0.5060(9) 0.033(2) Uani 1 1 d . U . . .
 H26_1 H 0.178105 0.627214 -0.566868 0.040 Uiso 1 1 calc R . . . .
 C25_1 C 0.2803(9) 0.6168(2) -0.4311(8) 0.022(2) Uani 1 1 d . U . . .
 H25_1 H 0.331403 0.634823 -0.443402 0.026 Uiso 1 1 calc R . . . .
 C1_1 C 0.7263(7) 0.5985(2) -0.2596(6) 0.0116(18) Uani 1 1 d . U . . .
 H1_1 H 0.778641 0.580660 -0.227906 0.014 Uiso 1 1 calc R . . . .
 C2_1 C 0.6677(7) 0.5850(2) -0.3664(7) 0.0118(18) Uani 1 1 d . U . . .
 C10_1 C 0.7456(8) 0.5674(2) -0.4406(7) 0.0145(19) Uani 1 1 d . U . . .
 C15_1 C 0.8013(8) 0.5380(2) -0.4034(8) 0.020(2) Uani 1 1 d . U . . .
 H15_1 H 0.790858 0.530064 -0.330735 0.024 Uiso 1 1 calc R . . . .
 C14_1 C 0.8708(9) 0.5202(3) -0.4699(8) 0.022(2) Uani 1 1 d . U . . .
 H14_1 H 0.909358 0.500552 -0.442566 0.026 Uiso 1 1 calc R . . . .
 C13_1 C 0.8843(8) 0.5313(3) -0.5785(9) 0.026(2) Uani 1 1 d . U . . .
 H13_1 H 0.930456 0.518764 -0.625450 0.031 Uiso 1 1 calc R . . . .
 C12_1 C 0.8314(9) 0.5601(3) -0.6170(8) 0.026(2) Uani 1 1 d . U . . .
 H12_1 H 0.840870 0.567811 -0.690088 0.031 Uiso 1 1 calc R . . . .
 C11_1 C 0.7631(8) 0.5780(3) -0.5467(7) 0.018(2) Uani 1 1 d . U . . .
 H11_1 H 0.727447 0.598237 -0.573001 0.022 Uiso 1 1 calc R . . . .
 C4_1 C 0.7980(8) 0.6293(2) -0.2927(8) 0.019(2) Uani 1 1 d . U . . .
 C9_1 C 0.9163(9) 0.6265(3) -0.2925(8) 0.026(2) Uani 1 1 d . U . . .
 H9_1 H 0.952646 0.605945 -0.270098 0.031 Uiso 1 1 calc R . . . .
 C8_1 C 0.9804(10) 0.6539(3) -0.3253(9) 0.036(3) Uani 1 1 d . U . . .
 H8_1 H 1.060669 0.652066 -0.323929 0.043 Uiso 1 1 calc R . . . .
 C7_1 C 0.9292(11) 0.6838(3) -0.3596(11) 0.044(3) Uani 1 1 d . U . . .
 H7_1 H 0.973475 0.702361 -0.381783 0.052 Uiso 1 1 calc R . . . .
 C6_1 C 0.8126(11) 0.6862(3) -0.3613(10) 0.037(3) Uani 1 1 d . U . . .
 H6_1 H 0.776212 0.706517 -0.385283 0.045 Uiso 1 1 calc R . . . .
 C5_1 C 0.7477(9) 0.6589(3) -0.3281(8) 0.024(2) Uani 1 1 d . U . . .
 H5_1 H 0.667436 0.660892 -0.330093 0.028 Uiso 1 1 calc R . . . .
 C22_1 C 0.8360(8) 0.5917(3) -0.0148(8) 0.027(2) Uani 1 1 d . U . . .
 H22A_1 H 0.813396 0.567877 -0.018679 0.041 Uiso 1 1 calc GR . . . .
 H22B_1 H 0.866669 0.596941 0.060092 0.041 Uiso 1 1 calc GR . . . .
 H22C_1 H 0.894096 0.595986 -0.067574 0.041 Uiso 1 1 calc GR . . . .
 C23_1 C 0.7551(11) 0.6646(3) -0.0434(9) 0.034(3) Uani 1 1 d . U . . .
 H23A_1 H 0.823658 0.667305 -0.084302 0.051 Uiso 1 1 calc GR . . . .
 H23B_1 H 0.771248 0.671159 0.033841 0.051 Uiso 1 1 calc GR . . . .
 H23C_1 H 0.694596 0.678924 -0.076351 0.051 Uiso 1 1 calc GR . . . .
 C24_1 C 0.6112(8) 0.6133(3) 0.0655(7) 0.028(3) Uani 1 1 d . U . . .
 H24A_1 H 0.548385 0.629490 0.056851 0.042 Uiso 1 1 calc GR . . . .
 H24B_1 H 0.653094 0.617183 0.136435 0.042 Uiso 1 1 calc GR . . . .
 H24C_1 H 0.581043 0.590244 0.063232 0.042 Uiso 1 1 calc GR . . . .
 C16_1 C 0.4950(8) 0.5784(3) -0.4893(7) 0.0201(19) Uani 1 1 d . U . . .
 C21_1 C 0.4318(8) 0.5490(2) -0.4983(8) 0.0169(19) Uani 1 1 d . U . . .
 H21_1 H 0.433332 0.534036 -0.436947 0.020 Uiso 1 1 calc R . . . .
 C20_1 C 0.3657(9) 0.5403(3) -0.5931(8) 0.027(2) Uani 1 1 d . U . . .
 H20_1 H 0.322385 0.520028 -0.595688 0.032 Uiso 1 1 calc R . . . .
 C19_1 C 0.3646(9) 0.5618(3) -0.6839(9) 0.034(2) Uani 1 1 d . U . . .
 H19_1 H 0.319763 0.556734 -0.749308 0.041 Uiso 1 1 calc R . . . .
 C18_1 C 0.4305(10) 0.5910(3) -0.6769(8) 0.033(3) Uani 1 1 d . U . . .
 H18_1 H 0.433244 0.605322 -0.739629 0.039 Uiso 1 1 calc R . . . .
 C17_1 C 0.4910(8) 0.5994(3) -0.5822(7) 0.022(2) Uani 1 1 d . U . . .
 H17_1 H 0.531695 0.620141 -0.578889 0.027 Uiso 1 1 calc R . . . .
 Zr1_2 Zr 1.03131(7) 0.39720(2) 0.19081(7) 0.0161(2) Uani 1 1 d . U . . .
 Si1_2 Si 0.7918(2) 0.38214(7) 0.0186(2) 0.0180(6) Uani 1 1 d . U . . .
 O2_2 O 1.0427(5) 0.45314(16) 0.1890(4) 0.0097(14) Uani 1 1 d . U . . .
 O1_2 O 1.0501(6) 0.34490(17) 0.2614(5) 0.0219(15) Uani 1 1 d . U . . .
 N5_2 N 1.1156(7) 0.4235(2) 0.0555(6) 0.0159(16) Uani 1 1 d . U . . .
 N4_2 N 1.0992(7) 0.3546(2) 0.0916(6) 0.0209(18) Uani 1 1 d . U . . .
 N3_2 N 1.0983(8) 0.2979(2) 0.1618(8) 0.034(2) Uani 1 1 d . U . . .
 N6_2 N 1.0486(6) 0.48192(19) 0.0239(6) 0.0141(16) Uani 1 1 d . U . . .
 N2_2 N 1.2011(6) 0.40431(19) 0.3125(6) 0.0145(16) Uani 1 1 d . U . . .
 N1_2 N 0.8571(6) 0.3938(2) 0.1436(6) 0.0179(16) Uani 1 1 d . U . . .
 C3_2 C 0.9472(8) 0.4127(2) 0.3546(7) 0.0115(17) Uani 1 1 d . U . . .
 C42_2 C 1.0713(8) 0.4535(2) 0.0893(7) 0.0157(13) Uani 1 1 d . U . . .
 C41_2 C 1.1746(9) 0.4147(3) -0.0420(8) 0.024(2) Uani 1 1 d . U . . .
 H41A_2 H 1.226698 0.433319 -0.059277 0.029 Uiso 1 1 calc R . . . .
 H41B_2 H 1.118600 0.412170 -0.105390 0.029 Uiso 1 1 calc R . . . .
 C38_2 C 1.2441(8) 0.3811(3) -0.0270(8) 0.022(2) Uani 1 1 d . U . . .
 C37_2 C 1.1682(9) 0.3507(3) -0.0049(8) 0.025(2) Uani 1 1 d . U . . .
 H37A_2 H 1.116940 0.346692 -0.071081 0.030 Uiso 1 1 calc R . . . .
 H37B_2 H 1.216689 0.330418 0.006162 0.030 Uiso 1 1 calc R . . . .
 C30_2 C 1.0822(8) 0.3326(3) 0.1722(7) 0.0152(14) Uani 1 1 d . U . . .
 C31_2 C 1.1148(12) 0.2779(3) 0.2654(11) 0.049(3) Uani 1 1 d . U . . .
 H31_2 H 1.126488 0.254035 0.241842 0.059 Uiso 1 1 calc R . . . .
 C32_2 C 1.2212(14) 0.2878(3) 0.3309(12) 0.058(4) Uani 1 1 d . U . . .
 H32A_2 H 1.217498 0.311838 0.350563 0.087 Uiso 1 1 calc GR . . . .
 H32B_2 H 1.286821 0.283958 0.286599 0.087 Uiso 1 1 calc GR . . . .
 H32C_2 H 1.228927 0.274209 0.398401 0.087 Uiso 1 1 calc GR . . . .
 C33_2 C 1.0106(16) 0.2773(4) 0.3378(14) 0.076(5) Uani 1 1 d . U . . .
 H33A_2 H 1.025030 0.261583 0.399495 0.114 Uiso 1 1 calc GR . . . .
 H33B_2 H 0.943488 0.269868 0.292975 0.114 Uiso 1 1 calc GR . . . .
 H33C_2 H 0.997448 0.300017 0.366638 0.114 Uiso 1 1 calc GR . . . .
 C34_2 C 1.0810(10) 0.2802(3) 0.0552(10) 0.038(3) Uani 1 1 d . U . . .
 H34_2 H 1.066534 0.297663 -0.003550 0.045 Uiso 1 1 calc R . . . .
 C35_2 C 0.9759(13) 0.2570(4) 0.0556(15) 0.070(5) Uani 1 1 d . U . . .
 H35A_2 H 0.958463 0.248223 -0.019040 0.104 Uiso 1 1 calc GR . . . .
 H35B_2 H 0.910987 0.269861 0.079806 0.104 Uiso 1 1 calc GR . . . .
 H35C_2 H 0.991628 0.238029 0.106374 0.104 Uiso 1 1 calc GR . . . .
 C36_2 C 1.1858(12) 0.2606(3) 0.0281(11) 0.046(3) Uani 1 1 d . U . . .
 H36A_2 H 1.200136 0.242725 0.083226 0.069 Uiso 1 1 calc GR . . . .
 H36B_2 H 1.251052 0.275872 0.028846 0.069 Uiso 1 1 calc GR . . . .
 H36C_2 H 1.173959 0.250370 -0.045293 0.069 Uiso 1 1 calc GR . . . .
 C39_2 C 1.3025(9) 0.3741(3) -0.1354(8) 0.026(2) Uani 1 1 d . U . . .
 H39A_2 H 1.245191 0.373346 -0.197114 0.040 Uiso 1 1 calc GR . . . .
 H39B_2 H 1.342164 0.352362 -0.129737 0.040 Uiso 1 1 calc GR . . . .
 H39C_2 H 1.357074 0.392140 -0.148181 0.040 Uiso 1 1 calc GR . . . .
 C40_2 C 1.3354(9) 0.3840(3) 0.0667(8) 0.027(2) Uani 1 1 d . U . . .
 H40A_2 H 1.381672 0.404135 0.055562 0.041 Uiso 1 1 calc GR . . . .
 H40B_2 H 1.383751 0.363842 0.067447 0.041 Uiso 1 1 calc GR . . . .
 H40C_2 H 1.299478 0.385816 0.137321 0.041 Uiso 1 1 calc GR . . . .
 C46_2 C 1.0490(8) 0.4827(3) -0.0956(7) 0.019(2) Uani 1 1 d . U . . .
 H46_2 H 1.081305 0.460677 -0.119725 0.022 Uiso 1 1 calc R . . . .
 C47_2 C 0.9284(9) 0.4858(3) -0.1517(8) 0.032(3) Uani 1 1 d . U . . .
 H47A_2 H 0.898849 0.508571 -0.139391 0.048 Uiso 1 1 calc GR . . . .
 H47B_2 H 0.878404 0.469068 -0.120071 0.048 Uiso 1 1 calc GR . . . .
 H47C_2 H 0.931530 0.481787 -0.231226 0.048 Uiso 1 1 calc GR . . . .
 C48_2 C 1.1243(9) 0.5110(3) -0.1381(8) 0.025(2) Uani 1 1 d . U . . .
 H48A_2 H 1.124501 0.509719 -0.218813 0.038 Uiso 1 1 calc GR . . . .
 H48B_2 H 1.201842 0.508253 -0.106164 0.038 Uiso 1 1 calc GR . . . .
 H48C_2 H 1.094455 0.532958 -0.116497 0.038 Uiso 1 1 calc GR . . . .
 C43_2 C 0.9965(8) 0.5112(2) 0.0785(8) 0.021(2) Uani 1 1 d . U . . .
 H43_2 H 0.983872 0.528812 0.019920 0.025 Uiso 1 1 calc R . . . .
 C44_2 C 0.8800(9) 0.5035(3) 0.1204(8) 0.026(2) Uani 1 1 d . U . . .
 H44A_2 H 0.888338 0.487885 0.183184 0.040 Uiso 1 1 calc GR . . . .
 H44B_2 H 0.832134 0.493062 0.061126 0.040 Uiso 1 1 calc GR . . . .
 H44C_2 H 0.844818 0.524509 0.143945 0.040 Uiso 1 1 calc GR . . . .
 C45_2 C 1.0761(9) 0.5272(3) 0.1679(8) 0.026(2) Uani 1 1 d . U . . .
 H45A_2 H 1.041177 0.547726 0.195750 0.038 Uiso 1 1 calc GR . . . .
 H45B_2 H 1.148243 0.532959 0.136489 0.038 Uiso 1 1 calc GR . . . .
 H45C_2 H 1.089842 0.511110 0.228678 0.038 Uiso 1 1 calc GR . . . .
 C29_2 C 1.2198(8) 0.3840(3) 0.4042(7) 0.019(2) Uani 1 1 d . U . . .
 H29_2 H 1.167994 0.366233 0.416218 0.023 Uiso 1 1 calc R . . . .
 C28_2 C 1.3111(9) 0.3886(3) 0.4793(8) 0.027(2) Uani 1 1 d . U . . .
 H28_2 H 1.321891 0.374419 0.542227 0.033 Uiso 1 1 calc R . . . .
 C27_2 C 1.3863(9) 0.4146(3) 0.4601(9) 0.029(2) Uani 1 1 d . U . . .
 H27_2 H 1.451088 0.417801 0.509104 0.035 Uiso 1 1 calc R . . . .
 C26_2 C 1.3684(8) 0.4357(3) 0.3708(8) 0.028(2) Uani 1 1 d . U . . .
 H26_2 H 1.419536 0.453700 0.358476 0.034 Uiso 1 1 calc R . . . .
 C25_2 C 1.2735(8) 0.4304(2) 0.2985(9) 0.025(2) Uani 1 1 d . U . . .
 H25_2 H 1.259387 0.445375 0.238064 0.030 Uiso 1 1 calc R . . . .
 C1_2 C 0.7761(8) 0.4030(2) 0.2283(8) 0.020(2) Uani 1 1 d . U . . .
 H1_2 H 0.724459 0.420973 0.196467 0.024 Uiso 1 1 calc R . . . .
 C2_2 C 0.8347(8) 0.4168(2) 0.3347(7) 0.0174(19) Uani 1 1 d . U . . .
 C10_2 C 0.7562(8) 0.4343(2) 0.4097(7) 0.0148(18) Uani 1 1 d . U . . .
 C15_2 C 0.7391(8) 0.4230(3) 0.5172(8) 0.024(2) Uani 1 1 d . U . . .
 H15_2 H 0.774813 0.402849 0.543802 0.029 Uiso 1 1 calc R . . . .
 C14_2 C 0.6705(9) 0.4411(3) 0.5845(8) 0.030(2) Uani 1 1 d . U . . .
 H14_2 H 0.659479 0.433444 0.657380 0.036 Uiso 1 1 calc R . . . .
 C13_2 C 0.6161(9) 0.4713(3) 0.5447(8) 0.027(2) Uani 1 1 d . U . . .
 H13_2 H 0.569230 0.483900 0.590852 0.032 Uiso 1 1 calc R . . . .
 C12_2 C 0.6320(9) 0.4818(3) 0.4412(8) 0.024(2) Uani 1 1 d . U . . .
 H12_2 H 0.596456 0.502034 0.414748 0.028 Uiso 1 1 calc R . . . .
 C11_2 C 0.6995(8) 0.4635(2) 0.3725(8) 0.019(2) Uani 1 1 d . U . . .
 H11_2 H 0.707347 0.471009 0.298854 0.023 Uiso 1 1 calc R . . . .
 C4_2 C 0.7036(8) 0.3737(2) 0.2633(7) 0.0192(19) Uani 1 1 d . U . . .
 C9_2 C 0.5854(8) 0.3756(2) 0.2618(8) 0.021(2) Uani 1 1 d . U . . .
 H9_2 H 0.548463 0.395941 0.238350 0.025 Uiso 1 1 calc R . . . .
 C8_2 C 0.5212(9) 0.3484(3) 0.2942(8) 0.026(2) Uani 1 1 d . U . . .
 H8_2 H 0.440852 0.350037 0.292230 0.031 Uiso 1 1 calc R . . . .
 C7_2 C 0.5735(9) 0.3193(3) 0.3286(8) 0.029(2) Uani 1 1 d . U . . .
 H7_2 H 0.529181 0.300595 0.349850 0.034 Uiso 1 1 calc R . . . .
 C6_2 C 0.6911(9) 0.3166(3) 0.3332(8) 0.027(2) Uani 1 1 d . U . . .
 H6_2 H 0.726934 0.296468 0.359934 0.033 Uiso 1 1 calc R . . . .
 C5_2 C 0.7555(9) 0.3434(2) 0.2987(8) 0.023(2) Uani 1 1 d . U . . .
 H5_2 H 0.835631 0.341198 0.298907 0.028 Uiso 1 1 calc R . . . .
 C22_2 C 0.7416(12) 0.3370(3) 0.0127(9) 0.040(3) Uani 1 1 d . U . . .
 H22A_2 H 0.803821 0.322011 0.038290 0.060 Uiso 1 1 calc GR . . . .
 H22B_2 H 0.717021 0.331203 -0.063469 0.060 Uiso 1 1 calc GR . . . .
 H22C_2 H 0.677969 0.334254 0.060334 0.060 Uiso 1 1 calc GR . . . .
 C23_2 C 0.6645(9) 0.4094(3) -0.0176(9) 0.035(3) Uani 1 1 d . U . . .
 H23A_2 H 0.607240 0.405812 0.036640 0.053 Uiso 1 1 calc GR . . . .
 H23B_2 H 0.632563 0.403345 -0.091336 0.053 Uiso 1 1 calc GR . . . .
 H23C_2 H 0.687270 0.433218 -0.016928 0.053 Uiso 1 1 calc GR . . . .
 C24_2 C 0.8894(9) 0.3871(3) -0.0962(8) 0.034(3) Uani 1 1 d . U . . .
 H24A_2 H 0.923714 0.409644 -0.092546 0.051 Uiso 1 1 calc GR . . . .
 H24B_2 H 0.846500 0.384306 -0.167196 0.051 Uiso 1 1 calc GR . . . .
 H24C_2 H 0.949141 0.369906 -0.089022 0.051 Uiso 1 1 calc GR . . . .
 C16_2 C 1.0052(8) 0.4227(2) 0.4585(6) 0.0150(18) Uani 1 1 d . U . . .
 C21_2 C 1.0080(8) 0.4019(3) 0.5512(7) 0.026(2) Uani 1 1 d . U . . .
 H21_2 H 0.964110 0.381799 0.549360 0.031 Uiso 1 1 calc R . . . .
 C20_2 C 1.0747(9) 0.4101(3) 0.6479(9) 0.032(3) Uani 1 1 d . U . . .
 H20_2 H 1.077057 0.395177 0.709421 0.039 Uiso 1 1 calc R . . . .
 C19_2 C 1.1367(9) 0.4398(3) 0.6530(8) 0.029(2) Uani 1 1 d . U . . .
 H19_2 H 1.180899 0.445618 0.718148 0.035 Uiso 1 1 calc R . . . .
 C18_2 C 1.1335(9) 0.4606(3) 0.5630(8) 0.026(2) Uani 1 1 d . U . . .
 H18_2 H 1.176477 0.480900 0.566994 0.031 Uiso 1 1 calc R . . . .
 C17_2 C 1.0709(9) 0.4534(3) 0.4670(8) 0.024(2) Uani 1 1 d . U . . .
 H17_2 H 1.070900 0.468643 0.406437 0.029 Uiso 1 1 calc R . . . .


_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_1 O2_1 2.227(6) . ?
 Zr1_1 O1_1 2.207(7) . ?
 Zr1_1 N5_1 2.240(8) . ?
 Zr1_1 N4_1 2.212(7) . ?
 Zr1_1 N2_1 2.428(7) . ?
 Zr1_1 N1_1 2.088(7) . ?
 Zr1_1 C3_1 2.315(9) . ?
 Zr1_1 C42_1 2.671(10) . ?
 Zr1_1 C30_1 2.627(9) . ?
 Si1_1 N1_1 1.753(7) . ?
 Si1_1 C22_1 1.884(10) . ?
 Si1_1 C23_1 1.875(10) . ?
 Si1_1 C24_1 1.874(9) . ?
 O2_1 C42_1 1.304(11) . ?
 O1_1 C30_1 1.295(10) . ?
 N5_1 C42_1 1.315(13) . ?
 N5_1 C41_1 1.420(12) . ?
 N4_1 C37_1 1.462(11) . ?
 N4_1 C30_1 1.317(12) . ?
 N3_1 C30_1 1.355(12) . ?
 N3_1 C31_1 1.488(12) . ?
 N3_1 C34_1 1.467(11) . ?
 N6_1 C42_1 1.359(13) . ?
 N6_1 C46_1 1.458(14) . ?
 N6_1 C43_1 1.471(14) . ?
 N2_1 C29_1 1.341(12) . ?
 N2_1 C25_1 1.327(12) . ?
 N1_1 C1_1 1.486(11) . ?
 C3_1 C2_1 1.361(13) . ?
 C3_1 C16_1 1.500(13) . ?
 C41_1 H41A_1 0.9900 . ?
 C41_1 H41B_1 0.9900 . ?
 C41_1 C38_1 1.549(13) . ?
 C38_1 C37_1 1.510(13) . ?
 C38_1 C39_1 1.513(13) . ?
 C38_1 C40_1 1.538(13) . ?
 C37_1 H37A_1 0.9900 . ?
 C37_1 H37B_1 0.9900 . ?
 C31_1 H31_1 1.0000 . ?
 C31_1 C32_1 1.540(13) . ?
 C31_1 C33_1 1.536(13) . ?
 C32_1 H32A_1 0.9800 . ?
 C32_1 H32B_1 0.9800 . ?
 C32_1 H32C_1 0.9800 . ?
 C33_1 H33A_1 0.9800 . ?
 C33_1 H33B_1 0.9800 . ?
 C33_1 H33C_1 0.9800 . ?
 C34_1 H34_1 1.0000 . ?
 C34_1 C35_1 1.527(14) . ?
 C34_1 C36_1 1.522(14) . ?
 C35_1 H35A_1 0.9800 . ?
 C35_1 H35B_1 0.9800 . ?
 C35_1 H35C_1 0.9800 . ?
 C36_1 H36A_1 0.9800 . ?
 C36_1 H36B_1 0.9800 . ?
 C36_1 H36C_1 0.9800 . ?
 C39_1 H39A_1 0.9800 . ?
 C39_1 H39B_1 0.9800 . ?
 C39_1 H39C_1 0.9800 . ?
 C40_1 H40A_1 0.9800 . ?
 C40_1 H40B_1 0.9800 . ?
 C40_1 H40C_1 0.9800 . ?
 C46_1 H46_1 1.0000 . ?
 C46_1 C47_1 1.521(16) . ?
 C46_1 C48_1 1.549(15) . ?
 C47_1 H47A_1 0.9800 . ?
 C47_1 H47B_1 0.9800 . ?
 C47_1 H47C_1 0.9800 . ?
 C48_1 H48A_1 0.9800 . ?
 C48_1 H48B_1 0.9800 . ?
 C48_1 H48C_1 0.9800 . ?
 C43_1 H43_1 1.0000 . ?
 C43_1 C44_1 1.527(19) . ?
 C43_1 C45_1 1.574(18) . ?
 C44_1 H44A_1 0.9800 . ?
 C44_1 H44B_1 0.9800 . ?
 C44_1 H44C_1 0.9800 . ?
 C45_1 H45A_1 0.9800 . ?
 C45_1 H45B_1 0.9800 . ?
 C45_1 H45C_1 0.9800 . ?
 C29_1 H29_1 0.9500 . ?
 C29_1 C28_1 1.377(13) . ?
 C28_1 H28_1 0.9500 . ?
 C28_1 C27_1 1.376(15) . ?
 C27_1 H27_1 0.9500 . ?
 C27_1 C26_1 1.380(16) . ?
 C26_1 H26_1 0.9500 . ?
 C26_1 C25_1 1.378(15) . ?
 C25_1 H25_1 0.9500 . ?
 C1_1 H1_1 1.0000 . ?
 C1_1 C2_1 1.529(12) . ?
 C1_1 C4_1 1.549(13) . ?
 C2_1 C10_1 1.494(12) . ?
 C10_1 C15_1 1.400(14) . ?
 C10_1 C11_1 1.380(13) . ?
 C15_1 H15_1 0.9500 . ?
 C15_1 C14_1 1.376(14) . ?
 C14_1 H14_1 0.9500 . ?
 C14_1 C13_1 1.407(15) . ?
 C13_1 H13_1 0.9500 . ?
 C13_1 C12_1 1.368(15) . ?
 C12_1 H12_1 0.9500 . ?
 C12_1 C11_1 1.400(14) . ?
 C11_1 H11_1 0.9500 . ?
 C4_1 C9_1 1.401(14) . ?
 C4_1 C5_1 1.372(14) . ?
 C9_1 H9_1 0.9500 . ?
 C9_1 C8_1 1.396(15) . ?
 C8_1 H8_1 0.9500 . ?
 C8_1 C7_1 1.380(17) . ?
 C7_1 H7_1 0.9500 . ?
 C7_1 C6_1 1.379(17) . ?
 C6_1 H6_1 0.9500 . ?
 C6_1 C5_1 1.396(15) . ?
 C5_1 H5_1 0.9500 . ?
 C22_1 H22A_1 0.9800 . ?
 C22_1 H22B_1 0.9800 . ?
 C22_1 H22C_1 0.9800 . ?
 C23_1 H23A_1 0.9800 . ?
 C23_1 H23B_1 0.9800 . ?
 C23_1 H23C_1 0.9800 . ?
 C24_1 H24A_1 0.9800 . ?
 C24_1 H24B_1 0.9800 . ?
 C24_1 H24C_1 0.9800 . ?
 C16_1 C21_1 1.382(14) . ?
 C16_1 C17_1 1.399(14) . ?
 C21_1 H21_1 0.9500 . ?
 C21_1 C20_1 1.396(14) . ?
 C20_1 H20_1 0.9500 . ?
 C20_1 C19_1 1.392(16) . ?
 C19_1 H19_1 0.9500 . ?
 C19_1 C18_1 1.392(16) . ?
 C18_1 H18_1 0.9500 . ?
 C18_1 C17_1 1.360(14) . ?
 C17_1 H17_1 0.9500 . ?
 Zr1_2 O2_2 2.217(7) . ?
 Zr1_2 O1_2 2.245(7) . ?
 Zr1_2 N5_2 2.226(7) . ?
 Zr1_2 N4_2 2.244(8) . ?
 Zr1_2 N2_2 2.437(8) . ?
 Zr1_2 N1_2 2.108(7) . ?
 Zr1_2 C3_2 2.353(8) . ?
 Zr1_2 C42_2 2.602(9) . ?
 Zr1_2 C30_2 2.638(10) . ?
 Si1_2 N1_2 1.724(8) . ?
 Si1_2 C22_2 1.881(12) . ?
 Si1_2 C23_2 1.882(11) . ?
 Si1_2 C24_2 1.868(11) . ?
 O2_2 C42_2 1.273(10) . ?
 O1_2 C30_2 1.265(11) . ?
 N5_2 C42_2 1.369(12) . ?
 N5_2 C41_2 1.449(12) . ?
 N4_2 C37_2 1.473(12) . ?
 N4_2 C30_2 1.334(12) . ?
 N3_2 C30_2 1.394(14) . ?
 N3_2 C31_2 1.486(16) . ?
 N3_2 C34_2 1.472(15) . ?
 N6_2 C42_2 1.392(12) . ?
 N6_2 C46_2 1.450(11) . ?
 N6_2 C43_2 1.484(12) . ?
 N2_2 C29_2 1.378(12) . ?
 N2_2 C25_2 1.356(12) . ?
 N1_2 C1_2 1.489(11) . ?
 C3_2 C2_2 1.346(13) . ?
 C3_2 C16_2 1.454(13) . ?
 C41_2 H41A_2 0.9900 . ?
 C41_2 H41B_2 0.9900 . ?
 C41_2 C38_2 1.566(14) . ?
 C38_2 C37_2 1.534(14) . ?
 C38_2 C39_2 1.544(13) . ?
 C38_2 C40_2 1.525(14) . ?
 C37_2 H37A_2 0.9900 . ?
 C37_2 H37B_2 0.9900 . ?
 C31_2 H31_2 1.0000 . ?
 C31_2 C32_2 1.500(19) . ?
 C31_2 C33_2 1.55(2) . ?
 C32_2 H32A_2 0.9800 . ?
 C32_2 H32B_2 0.9800 . ?
 C32_2 H32C_2 0.9800 . ?
 C33_2 H33A_2 0.9800 . ?
 C33_2 H33B_2 0.9800 . ?
 C33_2 H33C_2 0.9800 . ?
 C34_2 H34_2 1.0000 . ?
 C34_2 C35_2 1.546(18) . ?
 C34_2 C36_2 1.513(17) . ?
 C35_2 H35A_2 0.9800 . ?
 C35_2 H35B_2 0.9800 . ?
 C35_2 H35C_2 0.9800 . ?
 C36_2 H36A_2 0.9800 . ?
 C36_2 H36B_2 0.9800 . ?
 C36_2 H36C_2 0.9800 . ?
 C39_2 H39A_2 0.9800 . ?
 C39_2 H39B_2 0.9800 . ?
 C39_2 H39C_2 0.9800 . ?
 C40_2 H40A_2 0.9800 . ?
 C40_2 H40B_2 0.9800 . ?
 C40_2 H40C_2 0.9800 . ?
 C46_2 H46_2 1.0000 . ?
 C46_2 C47_2 1.549(13) . ?
 C46_2 C48_2 1.536(13) . ?
 C47_2 H47A_2 0.9800 . ?
 C47_2 H47B_2 0.9800 . ?
 C47_2 H47C_2 0.9800 . ?
 C48_2 H48A_2 0.9800 . ?
 C48_2 H48B_2 0.9800 . ?
 C48_2 H48C_2 0.9800 . ?
 C43_2 H43_2 1.0000 . ?
 C43_2 C44_2 1.525(13) . ?
 C43_2 C45_2 1.531(14) . ?
 C44_2 H44A_2 0.9800 . ?
 C44_2 H44B_2 0.9800 . ?
 C44_2 H44C_2 0.9800 . ?
 C45_2 H45A_2 0.9800 . ?
 C45_2 H45B_2 0.9800 . ?
 C45_2 H45C_2 0.9800 . ?
 C29_2 H29_2 0.9500 . ?
 C29_2 C28_2 1.383(14) . ?
 C28_2 H28_2 0.9500 . ?
 C28_2 C27_2 1.387(15) . ?
 C27_2 H27_2 0.9500 . ?
 C27_2 C26_2 1.375(15) . ?
 C26_2 H26_2 0.9500 . ?
 C26_2 C25_2 1.399(14) . ?
 C25_2 H25_2 0.9500 . ?
 C1_2 H1_2 1.0000 . ?
 C1_2 C2_2 1.528(14) . ?
 C1_2 C4_2 1.516(14) . ?
 C2_2 C10_2 1.505(12) . ?
 C10_2 C15_2 1.403(13) . ?
 C10_2 C11_2 1.398(13) . ?
 C15_2 H15_2 0.9500 . ?
 C15_2 C14_2 1.384(15) . ?
 C14_2 H14_2 0.9500 . ?
 C14_2 C13_2 1.427(16) . ?
 C13_2 H13_2 0.9500 . ?
 C13_2 C12_2 1.345(14) . ?
 C12_2 H12_2 0.9500 . ?
 C12_2 C11_2 1.391(14) . ?
 C11_2 H11_2 0.9500 . ?
 C4_2 C9_2 1.397(14) . ?
 C4_2 C5_2 1.403(14) . ?
 C9_2 H9_2 0.9500 . ?
 C9_2 C8_2 1.388(14) . ?
 C8_2 H8_2 0.9500 . ?
 C8_2 C7_2 1.361(15) . ?
 C7_2 H7_2 0.9500 . ?
 C7_2 C6_2 1.391(15) . ?
 C6_2 H6_2 0.9500 . ?
 C6_2 C5_2 1.383(14) . ?
 C5_2 H5_2 0.9500 . ?
 C22_2 H22A_2 0.9800 . ?
 C22_2 H22B_2 0.9800 . ?
 C22_2 H22C_2 0.9800 . ?
 C23_2 H23A_2 0.9800 . ?
 C23_2 H23B_2 0.9800 . ?
 C23_2 H23C_2 0.9800 . ?
 C24_2 H24A_2 0.9800 . ?
 C24_2 H24B_2 0.9800 . ?
 C24_2 H24C_2 0.9800 . ?
 C16_2 C21_2 1.392(14) . ?
 C16_2 C17_2 1.441(14) . ?
 C21_2 H21_2 0.9500 . ?
 C21_2 C20_2 1.412(14) . ?
 C20_2 H20_2 0.9500 . ?
 C20_2 C19_2 1.384(16) . ?
 C19_2 H19_2 0.9500 . ?
 C19_2 C18_2 1.366(15) . ?
 C18_2 H18_2 0.9500 . ?
 C18_2 C17_2 1.372(14) . ?
 C17_2 H17_2 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_1 Zr1_1 N5_1 58.4(3) . . ?
 O2_1 Zr1_1 N2_1 79.0(3) . . ?
 O2_1 Zr1_1 C3_1 87.5(3) . . ?
 O2_1 Zr1_1 C42_1 29.1(3) . . ?
 O2_1 Zr1_1 C30_1 160.6(3) . . ?
 O1_1 Zr1_1 O2_1 158.3(2) . . ?
 O1_1 Zr1_1 N5_1 133.9(3) . . ?
 O1_1 Zr1_1 N4_1 57.8(3) . . ?
 O1_1 Zr1_1 N2_1 81.7(3) . . ?
 O1_1 Zr1_1 C3_1 79.8(3) . . ?
 O1_1 Zr1_1 C42_1 159.8(3) . . ?
 O1_1 Zr1_1 C30_1 29.5(3) . . ?
 N5_1 Zr1_1 N2_1 95.7(3) . . ?
 N5_1 Zr1_1 C3_1 145.6(3) . . ?
 N5_1 Zr1_1 C42_1 29.4(3) . . ?
 N5_1 Zr1_1 C30_1 105.8(3) . . ?
 N4_1 Zr1_1 O2_1 131.5(3) . . ?
 N4_1 Zr1_1 N5_1 76.3(3) . . ?
 N4_1 Zr1_1 N2_1 90.0(2) . . ?
 N4_1 Zr1_1 C3_1 137.5(3) . . ?
 N4_1 Zr1_1 C42_1 104.8(3) . . ?
 N4_1 Zr1_1 C30_1 30.1(3) . . ?
 N2_1 Zr1_1 C42_1 88.7(3) . . ?
 N2_1 Zr1_1 C30_1 92.5(3) . . ?
 N1_1 Zr1_1 O2_1 97.7(3) . . ?
 N1_1 Zr1_1 O1_1 96.4(3) . . ?
 N1_1 Zr1_1 N5_1 101.3(3) . . ?
 N1_1 Zr1_1 N4_1 107.9(3) . . ?
 N1_1 Zr1_1 N2_1 157.7(2) . . ?
 N1_1 Zr1_1 C3_1 76.9(3) . . ?
 N1_1 Zr1_1 C42_1 99.1(3) . . ?
 N1_1 Zr1_1 C30_1 96.5(3) . . ?
 C3_1 Zr1_1 N2_1 80.9(3) . . ?
 C3_1 Zr1_1 C42_1 116.3(3) . . ?
 C3_1 Zr1_1 C30_1 108.5(3) . . ?
 C30_1 Zr1_1 C42_1 134.8(3) . . ?
 N1_1 Si1_1 C22_1 110.2(4) . . ?
 N1_1 Si1_1 C23_1 114.3(4) . . ?
 N1_1 Si1_1 C24_1 111.1(4) . . ?
 C23_1 Si1_1 C22_1 108.4(5) . . ?
 C24_1 Si1_1 C22_1 106.1(5) . . ?
 C24_1 Si1_1 C23_1 106.2(5) . . ?
 C42_1 O2_1 Zr1_1 94.7(5) . . ?
 C30_1 O1_1 Zr1_1 93.6(6) . . ?
 C42_1 N5_1 Zr1_1 93.8(6) . . ?
 C42_1 N5_1 C41_1 125.9(9) . . ?
 C41_1 N5_1 Zr1_1 138.3(6) . . ?
 C37_1 N4_1 Zr1_1 135.8(6) . . ?
 C30_1 N4_1 Zr1_1 92.7(5) . . ?
 C30_1 N4_1 C37_1 129.8(7) . . ?
 C30_1 N3_1 C31_1 119.7(7) . . ?
 C30_1 N3_1 C34_1 122.3(7) . . ?
 C34_1 N3_1 C31_1 116.1(7) . . ?
 C42_1 N6_1 C46_1 121.4(8) . . ?
 C42_1 N6_1 C43_1 121.9(9) . . ?
 C46_1 N6_1 C43_1 116.0(9) . . ?
 C29_1 N2_1 Zr1_1 121.6(6) . . ?
 C25_1 N2_1 Zr1_1 121.7(6) . . ?
 C25_1 N2_1 C29_1 116.4(8) . . ?
 Si1_1 N1_1 Zr1_1 128.5(4) . . ?
 C1_1 N1_1 Zr1_1 119.1(5) . . ?
 C1_1 N1_1 Si1_1 112.4(5) . . ?
 C2_1 C3_1 Zr1_1 112.1(6) . . ?
 C2_1 C3_1 C16_1 119.4(8) . . ?
 C16_1 C3_1 Zr1_1 126.8(6) . . ?
 O2_1 C42_1 Zr1_1 56.2(5) . . ?
 O2_1 C42_1 N5_1 112.7(9) . . ?
 O2_1 C42_1 N6_1 117.5(8) . . ?
 N5_1 C42_1 Zr1_1 56.8(5) . . ?
 N5_1 C42_1 N6_1 129.7(9) . . ?
 N6_1 C42_1 Zr1_1 171.2(7) . . ?
 N5_1 C41_1 H41A_1 108.6 . . ?
 N5_1 C41_1 H41B_1 108.6 . . ?
 N5_1 C41_1 C38_1 114.5(8) . . ?
 H41A_1 C41_1 H41B_1 107.6 . . ?
 C38_1 C41_1 H41A_1 108.6 . . ?
 C38_1 C41_1 H41B_1 108.6 . . ?
 C37_1 C38_1 C41_1 110.3(7) . . ?
 C37_1 C38_1 C39_1 107.7(8) . . ?
 C37_1 C38_1 C40_1 111.5(8) . . ?
 C39_1 C38_1 C41_1 108.3(8) . . ?
 C39_1 C38_1 C40_1 109.5(8) . . ?
 C40_1 C38_1 C41_1 109.4(8) . . ?
 N4_1 C37_1 C38_1 114.4(7) . . ?
 N4_1 C37_1 H37A_1 108.7 . . ?
 N4_1 C37_1 H37B_1 108.7 . . ?
 C38_1 C37_1 H37A_1 108.7 . . ?
 C38_1 C37_1 H37B_1 108.7 . . ?
 H37A_1 C37_1 H37B_1 107.6 . . ?
 O1_1 C30_1 Zr1_1 57.0(5) . . ?
 O1_1 C30_1 N4_1 109.7(8) . . ?
 O1_1 C30_1 N3_1 117.0(8) . . ?
 N4_1 C30_1 Zr1_1 57.2(5) . . ?
 N4_1 C30_1 N3_1 133.3(8) . . ?
 N3_1 C30_1 Zr1_1 158.6(7) . . ?
 N3_1 C31_1 H31_1 106.2 . . ?
 N3_1 C31_1 C32_1 112.5(8) . . ?
 N3_1 C31_1 C33_1 113.2(8) . . ?
 C32_1 C31_1 H31_1 106.2 . . ?
 C33_1 C31_1 H31_1 106.2 . . ?
 C33_1 C31_1 C32_1 112.0(8) . . ?
 C31_1 C32_1 H32A_1 109.5 . . ?
 C31_1 C32_1 H32B_1 109.5 . . ?
 C31_1 C32_1 H32C_1 109.5 . . ?
 H32A_1 C32_1 H32B_1 109.5 . . ?
 H32A_1 C32_1 H32C_1 109.5 . . ?
 H32B_1 C32_1 H32C_1 109.5 . . ?
 C31_1 C33_1 H33A_1 109.5 . . ?
 C31_1 C33_1 H33B_1 109.5 . . ?
 C31_1 C33_1 H33C_1 109.5 . . ?
 H33A_1 C33_1 H33B_1 109.5 . . ?
 H33A_1 C33_1 H33C_1 109.5 . . ?
 H33B_1 C33_1 H33C_1 109.5 . . ?
 N3_1 C34_1 H34_1 106.8 . . ?
 N3_1 C34_1 C35_1 113.3(7) . . ?
 N3_1 C34_1 C36_1 111.5(8) . . ?
 C35_1 C34_1 H34_1 106.8 . . ?
 C36_1 C34_1 H34_1 106.8 . . ?
 C36_1 C34_1 C35_1 111.3(8) . . ?
 C34_1 C35_1 H35A_1 109.5 . . ?
 C34_1 C35_1 H35B_1 109.5 . . ?
 C34_1 C35_1 H35C_1 109.5 . . ?
 H35A_1 C35_1 H35B_1 109.5 . . ?
 H35A_1 C35_1 H35C_1 109.5 . . ?
 H35B_1 C35_1 H35C_1 109.5 . . ?
 C34_1 C36_1 H36A_1 109.5 . . ?
 C34_1 C36_1 H36B_1 109.5 . . ?
 C34_1 C36_1 H36C_1 109.5 . . ?
 H36A_1 C36_1 H36B_1 109.5 . . ?
 H36A_1 C36_1 H36C_1 109.5 . . ?
 H36B_1 C36_1 H36C_1 109.5 . . ?
 C38_1 C39_1 H39A_1 109.5 . . ?
 C38_1 C39_1 H39B_1 109.5 . . ?
 C38_1 C39_1 H39C_1 109.5 . . ?
 H39A_1 C39_1 H39B_1 109.5 . . ?
 H39A_1 C39_1 H39C_1 109.5 . . ?
 H39B_1 C39_1 H39C_1 109.5 . . ?
 C38_1 C40_1 H40A_1 109.5 . . ?
 C38_1 C40_1 H40B_1 109.5 . . ?
 C38_1 C40_1 H40C_1 109.5 . . ?
 H40A_1 C40_1 H40B_1 109.5 . . ?
 H40A_1 C40_1 H40C_1 109.5 . . ?
 H40B_1 C40_1 H40C_1 109.5 . . ?
 N6_1 C46_1 H46_1 107.0 . . ?
 N6_1 C46_1 C47_1 112.8(10) . . ?
 N6_1 C46_1 C48_1 112.9(10) . . ?
 C47_1 C46_1 H46_1 107.0 . . ?
 C47_1 C46_1 C48_1 109.6(10) . . ?
 C48_1 C46_1 H46_1 107.0 . . ?
 C46_1 C47_1 H47A_1 109.5 . . ?
 C46_1 C47_1 H47B_1 109.5 . . ?
 C46_1 C47_1 H47C_1 109.5 . . ?
 H47A_1 C47_1 H47B_1 109.5 . . ?
 H47A_1 C47_1 H47C_1 109.5 . . ?
 H47B_1 C47_1 H47C_1 109.5 . . ?
 C46_1 C48_1 H48A_1 109.5 . . ?
 C46_1 C48_1 H48B_1 109.5 . . ?
 C46_1 C48_1 H48C_1 109.5 . . ?
 H48A_1 C48_1 H48B_1 109.5 . . ?
 H48A_1 C48_1 H48C_1 109.5 . . ?
 H48B_1 C48_1 H48C_1 109.5 . . ?
 N6_1 C43_1 H43_1 105.8 . . ?
 N6_1 C43_1 C44_1 116.4(11) . . ?
 N6_1 C43_1 C45_1 110.7(10) . . ?
 C44_1 C43_1 H43_1 105.8 . . ?
 C44_1 C43_1 C45_1 111.5(11) . . ?
 C45_1 C43_1 H43_1 105.8 . . ?
 C43_1 C44_1 H44A_1 109.5 . . ?
 C43_1 C44_1 H44B_1 109.5 . . ?
 C43_1 C44_1 H44C_1 109.5 . . ?
 H44A_1 C44_1 H44B_1 109.5 . . ?
 H44A_1 C44_1 H44C_1 109.5 . . ?
 H44B_1 C44_1 H44C_1 109.5 . . ?
 C43_1 C45_1 H45A_1 109.5 . . ?
 C43_1 C45_1 H45B_1 109.5 . . ?
 C43_1 C45_1 H45C_1 109.5 . . ?
 H45A_1 C45_1 H45B_1 109.5 . . ?
 H45A_1 C45_1 H45C_1 109.5 . . ?
 H45B_1 C45_1 H45C_1 109.5 . . ?
 N2_1 C29_1 H29_1 118.4 . . ?
 N2_1 C29_1 C28_1 123.2(9) . . ?
 C28_1 C29_1 H29_1 118.4 . . ?
 C29_1 C28_1 H28_1 119.9 . . ?
 C27_1 C28_1 C29_1 120.2(10) . . ?
 C27_1 C28_1 H28_1 119.9 . . ?
 C28_1 C27_1 H27_1 121.7 . . ?
 C28_1 C27_1 C26_1 116.5(10) . . ?
 C26_1 C27_1 H27_1 121.7 . . ?
 C27_1 C26_1 H26_1 119.9 . . ?
 C25_1 C26_1 C27_1 120.1(10) . . ?
 C25_1 C26_1 H26_1 119.9 . . ?
 N2_1 C25_1 C26_1 123.5(9) . . ?
 N2_1 C25_1 H25_1 118.2 . . ?
 C26_1 C25_1 H25_1 118.2 . . ?
 N1_1 C1_1 H1_1 108.6 . . ?
 N1_1 C1_1 C2_1 111.6(7) . . ?
 N1_1 C1_1 C4_1 112.9(7) . . ?
 C2_1 C1_1 H1_1 108.6 . . ?
 C2_1 C1_1 C4_1 106.5(7) . . ?
 C4_1 C1_1 H1_1 108.6 . . ?
 C3_1 C2_1 C1_1 118.1(8) . . ?
 C3_1 C2_1 C10_1 127.8(8) . . ?
 C10_1 C2_1 C1_1 114.1(7) . . ?
 C15_1 C10_1 C2_1 119.1(8) . . ?
 C11_1 C10_1 C2_1 123.5(8) . . ?
 C11_1 C10_1 C15_1 117.4(8) . . ?
 C10_1 C15_1 H15_1 119.3 . . ?
 C14_1 C15_1 C10_1 121.5(9) . . ?
 C14_1 C15_1 H15_1 119.3 . . ?
 C15_1 C14_1 H14_1 120.3 . . ?
 C15_1 C14_1 C13_1 119.5(10) . . ?
 C13_1 C14_1 H14_1 120.3 . . ?
 C14_1 C13_1 H13_1 119.8 . . ?
 C12_1 C13_1 C14_1 120.4(9) . . ?
 C12_1 C13_1 H13_1 119.8 . . ?
 C13_1 C12_1 H12_1 120.6 . . ?
 C13_1 C12_1 C11_1 118.8(9) . . ?
 C11_1 C12_1 H12_1 120.6 . . ?
 C10_1 C11_1 C12_1 122.5(9) . . ?
 C10_1 C11_1 H11_1 118.8 . . ?
 C12_1 C11_1 H11_1 118.8 . . ?
 C9_1 C4_1 C1_1 119.8(9) . . ?
 C5_1 C4_1 C1_1 121.2(8) . . ?
 C5_1 C4_1 C9_1 118.9(9) . . ?
 C4_1 C9_1 H9_1 120.2 . . ?
 C8_1 C9_1 C4_1 119.6(10) . . ?
 C8_1 C9_1 H9_1 120.2 . . ?
 C9_1 C8_1 H8_1 119.4 . . ?
 C7_1 C8_1 C9_1 121.1(11) . . ?
 C7_1 C8_1 H8_1 119.4 . . ?
 C8_1 C7_1 H7_1 120.5 . . ?
 C6_1 C7_1 C8_1 118.9(11) . . ?
 C6_1 C7_1 H7_1 120.5 . . ?
 C7_1 C6_1 H6_1 119.8 . . ?
 C7_1 C6_1 C5_1 120.5(11) . . ?
 C5_1 C6_1 H6_1 119.8 . . ?
 C4_1 C5_1 C6_1 121.0(10) . . ?
 C4_1 C5_1 H5_1 119.5 . . ?
 C6_1 C5_1 H5_1 119.5 . . ?
 Si1_1 C22_1 H22A_1 109.5 . . ?
 Si1_1 C22_1 H22B_1 109.5 . . ?
 Si1_1 C22_1 H22C_1 109.5 . . ?
 H22A_1 C22_1 H22B_1 109.5 . . ?
 H22A_1 C22_1 H22C_1 109.5 . . ?
 H22B_1 C22_1 H22C_1 109.5 . . ?
 Si1_1 C23_1 H23A_1 109.5 . . ?
 Si1_1 C23_1 H23B_1 109.5 . . ?
 Si1_1 C23_1 H23C_1 109.5 . . ?
 H23A_1 C23_1 H23B_1 109.5 . . ?
 H23A_1 C23_1 H23C_1 109.5 . . ?
 H23B_1 C23_1 H23C_1 109.5 . . ?
 Si1_1 C24_1 H24A_1 109.5 . . ?
 Si1_1 C24_1 H24B_1 109.5 . . ?
 Si1_1 C24_1 H24C_1 109.5 . . ?
 H24A_1 C24_1 H24B_1 109.5 . . ?
 H24A_1 C24_1 H24C_1 109.5 . . ?
 H24B_1 C24_1 H24C_1 109.5 . . ?
 C21_1 C16_1 C3_1 123.2(8) . . ?
 C21_1 C16_1 C17_1 116.4(9) . . ?
 C17_1 C16_1 C3_1 120.0(9) . . ?
 C16_1 C21_1 H21_1 118.4 . . ?
 C16_1 C21_1 C20_1 123.1(9) . . ?
 C20_1 C21_1 H21_1 118.4 . . ?
 C21_1 C20_1 H20_1 120.7 . . ?
 C19_1 C20_1 C21_1 118.7(10) . . ?
 C19_1 C20_1 H20_1 120.7 . . ?
 C20_1 C19_1 H19_1 120.7 . . ?
 C20_1 C19_1 C18_1 118.7(10) . . ?
 C18_1 C19_1 H19_1 120.6 . . ?
 C19_1 C18_1 H18_1 119.4 . . ?
 C17_1 C18_1 C19_1 121.3(10) . . ?
 C17_1 C18_1 H18_1 119.4 . . ?
 C16_1 C17_1 H17_1 119.1 . . ?
 C18_1 C17_1 C16_1 121.8(11) . . ?
 C18_1 C17_1 H17_1 119.1 . . ?
 O2_2 Zr1_2 O1_2 156.7(2) . . ?
 O2_2 Zr1_2 N5_2 59.7(2) . . ?
 O2_2 Zr1_2 N4_2 136.0(3) . . ?
 O2_2 Zr1_2 N2_2 80.9(2) . . ?
 O2_2 Zr1_2 C3_2 77.1(2) . . ?
 O2_2 Zr1_2 C42_2 29.3(2) . . ?
 O2_2 Zr1_2 C30_2 162.1(3) . . ?
 O1_2 Zr1_2 N2_2 79.4(2) . . ?
 O1_2 Zr1_2 C3_2 87.4(3) . . ?
 O1_2 Zr1_2 C42_2 162.4(3) . . ?
 O1_2 Zr1_2 C30_2 28.6(2) . . ?
 N5_2 Zr1_2 O1_2 132.4(3) . . ?
 N5_2 Zr1_2 N4_2 76.5(3) . . ?
 N5_2 Zr1_2 N2_2 90.3(3) . . ?
 N5_2 Zr1_2 C3_2 136.8(3) . . ?
 N5_2 Zr1_2 C42_2 31.8(3) . . ?
 N5_2 Zr1_2 C30_2 106.1(3) . . ?
 N4_2 Zr1_2 O1_2 58.8(3) . . ?
 N4_2 Zr1_2 N2_2 96.0(3) . . ?
 N4_2 Zr1_2 C3_2 146.0(3) . . ?
 N4_2 Zr1_2 C42_2 108.0(3) . . ?
 N4_2 Zr1_2 C30_2 30.4(3) . . ?
 N2_2 Zr1_2 C42_2 91.3(3) . . ?
 N2_2 Zr1_2 C30_2 88.9(3) . . ?
 N1_2 Zr1_2 O2_2 97.0(3) . . ?
 N1_2 Zr1_2 O1_2 96.7(3) . . ?
 N1_2 Zr1_2 N5_2 107.5(3) . . ?
 N1_2 Zr1_2 N4_2 100.3(3) . . ?
 N1_2 Zr1_2 N2_2 158.2(2) . . ?
 N1_2 Zr1_2 C3_2 78.1(3) . . ?
 N1_2 Zr1_2 C42_2 97.3(3) . . ?
 N1_2 Zr1_2 C30_2 97.9(3) . . ?
 C3_2 Zr1_2 N2_2 80.3(3) . . ?
 C3_2 Zr1_2 C42_2 105.9(3) . . ?
 C3_2 Zr1_2 C30_2 115.7(3) . . ?
 C42_2 Zr1_2 C30_2 137.8(3) . . ?
 N1_2 Si1_2 C22_2 114.2(5) . . ?
 N1_2 Si1_2 C23_2 111.3(4) . . ?
 N1_2 Si1_2 C24_2 111.3(4) . . ?
 C22_2 Si1_2 C23_2 106.8(6) . . ?
 C24_2 Si1_2 C22_2 106.1(5) . . ?
 C24_2 Si1_2 C23_2 106.6(5) . . ?
 C42_2 O2_2 Zr1_2 92.4(5) . . ?
 C30_2 O1_2 Zr1_2 93.2(6) . . ?
 C42_2 N5_2 Zr1_2 89.4(5) . . ?
 C42_2 N5_2 C41_2 131.6(8) . . ?
 C41_2 N5_2 Zr1_2 138.1(6) . . ?
 C37_2 N4_2 Zr1_2 137.5(6) . . ?
 C30_2 N4_2 Zr1_2 91.4(6) . . ?
 C30_2 N4_2 C37_2 128.8(9) . . ?
 C30_2 N3_2 C31_2 117.2(10) . . ?
 C30_2 N3_2 C34_2 122.3(9) . . ?
 C34_2 N3_2 C31_2 119.7(10) . . ?
 C42_2 N6_2 C46_2 125.1(8) . . ?
 C42_2 N6_2 C43_2 116.5(7) . . ?
 C46_2 N6_2 C43_2 117.1(7) . . ?
 C29_2 N2_2 Zr1_2 120.6(6) . . ?
 C25_2 N2_2 Zr1_2 121.0(6) . . ?
 C25_2 N2_2 C29_2 118.1(8) . . ?
 Si1_2 N1_2 Zr1_2 129.6(4) . . ?
 C1_2 N1_2 Zr1_2 116.9(6) . . ?
 C1_2 N1_2 Si1_2 113.5(6) . . ?
 C2_2 C3_2 Zr1_2 109.8(6) . . ?
 C2_2 C3_2 C16_2 122.3(8) . . ?
 C16_2 C3_2 Zr1_2 127.0(6) . . ?
 O2_2 C42_2 Zr1_2 58.4(4) . . ?
 O2_2 C42_2 N5_2 113.6(8) . . ?
 O2_2 C42_2 N6_2 119.9(8) . . ?
 N5_2 C42_2 Zr1_2 58.8(5) . . ?
 N5_2 C42_2 N6_2 126.4(8) . . ?
 N6_2 C42_2 Zr1_2 157.8(6) . . ?
 N5_2 C41_2 H41A_2 109.1 . . ?
 N5_2 C41_2 H41B_2 109.1 . . ?
 N5_2 C41_2 C38_2 112.5(8) . . ?
 H41A_2 C41_2 H41B_2 107.8 . . ?
 C38_2 C41_2 H41A_2 109.1 . . ?
 C38_2 C41_2 H41B_2 109.1 . . ?
 C37_2 C38_2 C41_2 112.2(8) . . ?
 C37_2 C38_2 C39_2 107.5(8) . . ?
 C39_2 C38_2 C41_2 108.1(8) . . ?
 C40_2 C38_2 C41_2 111.6(8) . . ?
 C40_2 C38_2 C37_2 108.9(8) . . ?
 C40_2 C38_2 C39_2 108.5(8) . . ?
 N4_2 C37_2 C38_2 114.3(8) . . ?
 N4_2 C37_2 H37A_2 108.7 . . ?
 N4_2 C37_2 H37B_2 108.7 . . ?
 C38_2 C37_2 H37A_2 108.7 . . ?
 C38_2 C37_2 H37B_2 108.7 . . ?
 H37A_2 C37_2 H37B_2 107.6 . . ?
 O1_2 C30_2 Zr1_2 58.2(5) . . ?
 O1_2 C30_2 N4_2 116.1(9) . . ?
 O1_2 C30_2 N3_2 120.4(8) . . ?
 N4_2 C30_2 Zr1_2 58.2(5) . . ?
 N4_2 C30_2 N3_2 123.4(8) . . ?
 N3_2 C30_2 Zr1_2 174.7(7) . . ?
 N3_2 C31_2 H31_2 105.8 . . ?
 N3_2 C31_2 C32_2 112.0(11) . . ?
 N3_2 C31_2 C33_2 114.7(12) . . ?
 C32_2 C31_2 H31_2 105.8 . . ?
 C32_2 C31_2 C33_2 111.9(13) . . ?
 C33_2 C31_2 H31_2 105.8 . . ?
 C31_2 C32_2 H32A_2 109.5 . . ?
 C31_2 C32_2 H32B_2 109.5 . . ?
 C31_2 C32_2 H32C_2 109.5 . . ?
 H32A_2 C32_2 H32B_2 109.5 . . ?
 H32A_2 C32_2 H32C_2 109.5 . . ?
 H32B_2 C32_2 H32C_2 109.5 . . ?
 C31_2 C33_2 H33A_2 109.5 . . ?
 C31_2 C33_2 H33B_2 109.5 . . ?
 C31_2 C33_2 H33C_2 109.5 . . ?
 H33A_2 C33_2 H33B_2 109.5 . . ?
 H33A_2 C33_2 H33C_2 109.5 . . ?
 H33B_2 C33_2 H33C_2 109.5 . . ?
 N3_2 C34_2 H34_2 108.0 . . ?
 N3_2 C34_2 C35_2 110.5(11) . . ?
 N3_2 C34_2 C36_2 111.1(10) . . ?
 C35_2 C34_2 H34_2 108.0 . . ?
 C36_2 C34_2 H34_2 108.0 . . ?
 C36_2 C34_2 C35_2 111.2(11) . . ?
 C34_2 C35_2 H35A_2 109.5 . . ?
 C34_2 C35_2 H35B_2 109.5 . . ?
 C34_2 C35_2 H35C_2 109.5 . . ?
 H35A_2 C35_2 H35B_2 109.5 . . ?
 H35A_2 C35_2 H35C_2 109.5 . . ?
 H35B_2 C35_2 H35C_2 109.5 . . ?
 C34_2 C36_2 H36A_2 109.5 . . ?
 C34_2 C36_2 H36B_2 109.5 . . ?
 C34_2 C36_2 H36C_2 109.5 . . ?
 H36A_2 C36_2 H36B_2 109.5 . . ?
 H36A_2 C36_2 H36C_2 109.5 . . ?
 H36B_2 C36_2 H36C_2 109.5 . . ?
 C38_2 C39_2 H39A_2 109.5 . . ?
 C38_2 C39_2 H39B_2 109.5 . . ?
 C38_2 C39_2 H39C_2 109.5 . . ?
 H39A_2 C39_2 H39B_2 109.5 . . ?
 H39A_2 C39_2 H39C_2 109.5 . . ?
 H39B_2 C39_2 H39C_2 109.5 . . ?
 C38_2 C40_2 H40A_2 109.5 . . ?
 C38_2 C40_2 H40B_2 109.5 . . ?
 C38_2 C40_2 H40C_2 109.5 . . ?
 H40A_2 C40_2 H40B_2 109.5 . . ?
 H40A_2 C40_2 H40C_2 109.5 . . ?
 H40B_2 C40_2 H40C_2 109.5 . . ?
 N6_2 C46_2 H46_2 107.3 . . ?
 N6_2 C46_2 C47_2 112.6(7) . . ?
 N6_2 C46_2 C48_2 112.7(8) . . ?
 C47_2 C46_2 H46_2 107.3 . . ?
 C48_2 C46_2 H46_2 107.3 . . ?
 C48_2 C46_2 C47_2 109.2(8) . . ?
 C46_2 C47_2 H47A_2 109.5 . . ?
 C46_2 C47_2 H47B_2 109.5 . . ?
 C46_2 C47_2 H47C_2 109.5 . . ?
 H47A_2 C47_2 H47B_2 109.5 . . ?
 H47A_2 C47_2 H47C_2 109.5 . . ?
 H47B_2 C47_2 H47C_2 109.5 . . ?
 C46_2 C48_2 H48A_2 109.5 . . ?
 C46_2 C48_2 H48B_2 109.5 . . ?
 C46_2 C48_2 H48C_2 109.5 . . ?
 H48A_2 C48_2 H48B_2 109.5 . . ?
 H48A_2 C48_2 H48C_2 109.5 . . ?
 H48B_2 C48_2 H48C_2 109.5 . . ?
 N6_2 C43_2 H43_2 106.0 . . ?
 N6_2 C43_2 C44_2 113.4(8) . . ?
 N6_2 C43_2 C45_2 112.6(8) . . ?
 C44_2 C43_2 H43_2 106.0 . . ?
 C44_2 C43_2 C45_2 112.1(8) . . ?
 C45_2 C43_2 H43_2 106.0 . . ?
 C43_2 C44_2 H44A_2 109.5 . . ?
 C43_2 C44_2 H44B_2 109.5 . . ?
 C43_2 C44_2 H44C_2 109.5 . . ?
 H44A_2 C44_2 H44B_2 109.5 . . ?
 H44A_2 C44_2 H44C_2 109.5 . . ?
 H44B_2 C44_2 H44C_2 109.5 . . ?
 C43_2 C45_2 H45A_2 109.5 . . ?
 C43_2 C45_2 H45B_2 109.5 . . ?
 C43_2 C45_2 H45C_2 109.5 . . ?
 H45A_2 C45_2 H45B_2 109.5 . . ?
 H45A_2 C45_2 H45C_2 109.5 . . ?
 H45B_2 C45_2 H45C_2 109.5 . . ?
 N2_2 C29_2 H29_2 118.7 . . ?
 N2_2 C29_2 C28_2 122.6(9) . . ?
 C28_2 C29_2 H29_2 118.7 . . ?
 C29_2 C28_2 H28_2 121.0 . . ?
 C29_2 C28_2 C27_2 118.0(9) . . ?
 C27_2 C28_2 H28_2 121.0 . . ?
 C28_2 C27_2 H27_2 119.6 . . ?
 C26_2 C27_2 C28_2 120.8(10) . . ?
 C26_2 C27_2 H27_2 119.6 . . ?
 C27_2 C26_2 H26_2 120.6 . . ?
 C27_2 C26_2 C25_2 118.9(10) . . ?
 C25_2 C26_2 H26_2 120.6 . . ?
 N2_2 C25_2 C26_2 121.6(9) . . ?
 N2_2 C25_2 H25_2 119.2 . . ?
 C26_2 C25_2 H25_2 119.2 . . ?
 N1_2 C1_2 H1_2 108.0 . . ?
 N1_2 C1_2 C2_2 113.0(8) . . ?
 N1_2 C1_2 C4_2 113.6(8) . . ?
 C2_2 C1_2 H1_2 108.0 . . ?
 C4_2 C1_2 H1_2 108.0 . . ?
 C4_2 C1_2 C2_2 105.8(7) . . ?
 C3_2 C2_2 C1_2 120.3(8) . . ?
 C3_2 C2_2 C10_2 125.6(8) . . ?
 C10_2 C2_2 C1_2 114.1(8) . . ?
 C15_2 C10_2 C2_2 122.8(8) . . ?
 C11_2 C10_2 C2_2 119.1(8) . . ?
 C11_2 C10_2 C15_2 118.1(8) . . ?
 C10_2 C15_2 H15_2 119.8 . . ?
 C14_2 C15_2 C10_2 120.3(10) . . ?
 C14_2 C15_2 H15_2 119.8 . . ?
 C15_2 C14_2 H14_2 120.0 . . ?
 C15_2 C14_2 C13_2 120.1(9) . . ?
 C13_2 C14_2 H14_2 120.0 . . ?
 C14_2 C13_2 H13_2 120.3 . . ?
 C12_2 C13_2 C14_2 119.4(9) . . ?
 C12_2 C13_2 H13_2 120.3 . . ?
 C13_2 C12_2 H12_2 119.5 . . ?
 C13_2 C12_2 C11_2 120.9(10) . . ?
 C11_2 C12_2 H12_2 119.5 . . ?
 C10_2 C11_2 H11_2 119.4 . . ?
 C12_2 C11_2 C10_2 121.2(9) . . ?
 C12_2 C11_2 H11_2 119.4 . . ?
 C9_2 C4_2 C1_2 122.3(8) . . ?
 C9_2 C4_2 C5_2 118.0(9) . . ?
 C5_2 C4_2 C1_2 119.7(9) . . ?
 C4_2 C9_2 H9_2 119.5 . . ?
 C8_2 C9_2 C4_2 121.0(9) . . ?
 C8_2 C9_2 H9_2 119.5 . . ?
 C9_2 C8_2 H8_2 120.1 . . ?
 C7_2 C8_2 C9_2 119.9(10) . . ?
 C7_2 C8_2 H8_2 120.1 . . ?
 C8_2 C7_2 H7_2 119.6 . . ?
 C8_2 C7_2 C6_2 120.8(10) . . ?
 C6_2 C7_2 H7_2 119.6 . . ?
 C7_2 C6_2 H6_2 120.2 . . ?
 C5_2 C6_2 C7_2 119.7(10) . . ?
 C5_2 C6_2 H6_2 120.2 . . ?
 C4_2 C5_2 H5_2 119.7 . . ?
 C6_2 C5_2 C4_2 120.6(10) . . ?
 C6_2 C5_2 H5_2 119.7 . . ?
 Si1_2 C22_2 H22A_2 109.5 . . ?
 Si1_2 C22_2 H22B_2 109.5 . . ?
 Si1_2 C22_2 H22C_2 109.5 . . ?
 H22A_2 C22_2 H22B_2 109.5 . . ?
 H22A_2 C22_2 H22C_2 109.5 . . ?
 H22B_2 C22_2 H22C_2 109.5 . . ?
 Si1_2 C23_2 H23A_2 109.5 . . ?
 Si1_2 C23_2 H23B_2 109.5 . . ?
 Si1_2 C23_2 H23C_2 109.5 . . ?
 H23A_2 C23_2 H23B_2 109.5 . . ?
 H23A_2 C23_2 H23C_2 109.5 . . ?
 H23B_2 C23_2 H23C_2 109.5 . . ?
 Si1_2 C24_2 H24A_2 109.5 . . ?
 Si1_2 C24_2 H24B_2 109.5 . . ?
 Si1_2 C24_2 H24C_2 109.5 . . ?
 H24A_2 C24_2 H24B_2 109.5 . . ?
 H24A_2 C24_2 H24C_2 109.5 . . ?
 H24B_2 C24_2 H24C_2 109.5 . . ?
 C21_2 C16_2 C3_2 121.7(9) . . ?
 C21_2 C16_2 C17_2 116.9(8) . . ?
 C17_2 C16_2 C3_2 121.2(8) . . ?
 C16_2 C21_2 H21_2 119.3 . . ?
 C16_2 C21_2 C20_2 121.5(10) . . ?
 C20_2 C21_2 H21_2 119.3 . . ?
 C21_2 C20_2 H20_2 120.0 . . ?
 C19_2 C20_2 C21_2 120.0(10) . . ?
 C19_2 C20_2 H20_2 120.0 . . ?
 C20_2 C19_2 H19_2 120.5 . . ?
 C18_2 C19_2 C20_2 119.0(9) . . ?
 C18_2 C19_2 H19_2 120.5 . . ?
 C19_2 C18_2 H18_2 118.6 . . ?
 C19_2 C18_2 C17_2 122.9(11) . . ?
 C17_2 C18_2 H18_2 118.6 . . ?
 C16_2 C17_2 H17_2 120.1 . . ?
 C18_2 C17_2 C16_2 119.8(9) . . ?
 C18_2 C17_2 H17_2 120.1 . . ?

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_1 O2_1 C42_1 N5_1 -5.8(8) . . . . ?
 Zr1_1 O2_1 C42_1 N6_1 172.8(7) . . . . ?
 Zr1_1 O1_1 C30_1 N4_1 23.3(7) . . . . ?
 Zr1_1 O1_1 C30_1 N3_1 -156.2(8) . . . . ?
 Zr1_1 N5_1 C42_1 O2_1 5.8(8) . . . . ?
 Zr1_1 N5_1 C42_1 N6_1 -172.6(9) . . . . ?
 Zr1_1 N5_1 C41_1 C38_1 -24.1(14) . . . . ?
 Zr1_1 N4_1 C37_1 C38_1 36.2(11) . . . . ?
 Zr1_1 N4_1 C30_1 O1_1 -23.2(7) . . . . ?
 Zr1_1 N4_1 C30_1 N3_1 156.2(10) . . . . ?
 Zr1_1 N2_1 C29_1 C28_1 -173.9(7) . . . . ?
 Zr1_1 N2_1 C25_1 C26_1 175.3(7) . . . . ?
 Zr1_1 N1_1 C1_1 C2_1 -6.0(10) . . . . ?
 Zr1_1 N1_1 C1_1 C4_1 113.8(7) . . . . ?
 Zr1_1 C3_1 C2_1 C1_1 -16.8(10) . . . . ?
 Zr1_1 C3_1 C2_1 C10_1 163.3(7) . . . . ?
 Zr1_1 C3_1 C16_1 C21_1 -62.2(12) . . . . ?
 Zr1_1 C3_1 C16_1 C17_1 110.2(9) . . . . ?
 Si1_1 N1_1 C1_1 C2_1 175.0(6) . . . . ?
 Si1_1 N1_1 C1_1 C4_1 -65.1(8) . . . . ?
 N5_1 C41_1 C38_1 C37_1 57.4(11) . . . . ?
 N5_1 C41_1 C38_1 C39_1 175.1(9) . . . . ?
 N5_1 C41_1 C38_1 C40_1 -65.6(11) . . . . ?
 N2_1 C29_1 C28_1 C27_1 -1.2(16) . . . . ?
 N1_1 C1_1 C2_1 C3_1 15.6(11) . . . . ?
 N1_1 C1_1 C2_1 C10_1 -164.5(7) . . . . ?
 N1_1 C1_1 C4_1 C9_1 130.8(9) . . . . ?
 N1_1 C1_1 C4_1 C5_1 -52.8(11) . . . . ?
 C3_1 C2_1 C10_1 C15_1 -117.0(10) . . . . ?
 C3_1 C2_1 C10_1 C11_1 60.6(13) . . . . ?
 C3_1 C16_1 C21_1 C20_1 172.0(9) . . . . ?
 C3_1 C16_1 C17_1 C18_1 -174.5(9) . . . . ?
 C42_1 N5_1 C41_1 C38_1 134.8(9) . . . . ?
 C42_1 N6_1 C46_1 C47_1 113.6(11) . . . . ?
 C42_1 N6_1 C46_1 C48_1 -121.4(11) . . . . ?
 C42_1 N6_1 C43_1 C44_1 -64.7(14) . . . . ?
 C42_1 N6_1 C43_1 C45_1 64.0(13) . . . . ?
 C41_1 N5_1 C42_1 Zr1_1 -166.1(11) . . . . ?
 C41_1 N5_1 C42_1 O2_1 -160.3(9) . . . . ?
 C41_1 N5_1 C42_1 N6_1 21.3(16) . . . . ?
 C41_1 C38_1 C37_1 N4_1 -63.0(9) . . . . ?
 C37_1 N4_1 C30_1 Zr1_1 -167.0(10) . . . . ?
 C37_1 N4_1 C30_1 O1_1 169.8(8) . . . . ?
 C37_1 N4_1 C30_1 N3_1 -10.8(17) . . . . ?
 C30_1 N4_1 C37_1 C38_1 -162.7(9) . . . . ?
 C30_1 N3_1 C31_1 C32_1 -66.8(11) . . . . ?
 C30_1 N3_1 C31_1 C33_1 61.3(11) . . . . ?
 C30_1 N3_1 C34_1 C35_1 -107.1(10) . . . . ?
 C30_1 N3_1 C34_1 C36_1 126.4(9) . . . . ?
 C31_1 N3_1 C30_1 Zr1_1 -68(2) . . . . ?
 C31_1 N3_1 C30_1 O1_1 -0.1(12) . . . . ?
 C31_1 N3_1 C30_1 N4_1 -179.6(10) . . . . ?
 C31_1 N3_1 C34_1 C35_1 57.0(11) . . . . ?
 C31_1 N3_1 C34_1 C36_1 -69.5(10) . . . . ?
 C34_1 N3_1 C30_1 Zr1_1 95.5(18) . . . . ?
 C34_1 N3_1 C30_1 O1_1 163.4(8) . . . . ?
 C34_1 N3_1 C30_1 N4_1 -16.0(16) . . . . ?
 C34_1 N3_1 C31_1 C32_1 128.6(8) . . . . ?
 C34_1 N3_1 C31_1 C33_1 -103.2(9) . . . . ?
 C39_1 C38_1 C37_1 N4_1 178.9(8) . . . . ?
 C40_1 C38_1 C37_1 N4_1 58.8(10) . . . . ?
 C46_1 N6_1 C42_1 O2_1 -150.2(9) . . . . ?
 C46_1 N6_1 C42_1 N5_1 28.1(15) . . . . ?
 C46_1 N6_1 C43_1 C44_1 105.4(12) . . . . ?
 C46_1 N6_1 C43_1 C45_1 -125.8(10) . . . . ?
 C43_1 N6_1 C42_1 O2_1 19.5(14) . . . . ?
 C43_1 N6_1 C42_1 N5_1 -162.2(10) . . . . ?
 C43_1 N6_1 C46_1 C47_1 -56.7(13) . . . . ?
 C43_1 N6_1 C46_1 C48_1 68.3(13) . . . . ?
 C29_1 N2_1 C25_1 C26_1 0.8(14) . . . . ?
 C29_1 C28_1 C27_1 C26_1 0.6(16) . . . . ?
 C28_1 C27_1 C26_1 C25_1 0.7(16) . . . . ?
 C27_1 C26_1 C25_1 N2_1 -1.5(16) . . . . ?
 C25_1 N2_1 C29_1 C28_1 0.5(13) . . . . ?
 C1_1 C2_1 C10_1 C15_1 63.1(11) . . . . ?
 C1_1 C2_1 C10_1 C11_1 -119.4(10) . . . . ?
 C1_1 C4_1 C9_1 C8_1 178.2(9) . . . . ?
 C1_1 C4_1 C5_1 C6_1 -177.8(9) . . . . ?
 C2_1 C3_1 C16_1 C21_1 101.4(11) . . . . ?
 C2_1 C3_1 C16_1 C17_1 -86.2(11) . . . . ?
 C2_1 C1_1 C4_1 C9_1 -106.4(9) . . . . ?
 C2_1 C1_1 C4_1 C5_1 70.0(11) . . . . ?
 C2_1 C10_1 C15_1 C14_1 177.7(9) . . . . ?
 C2_1 C10_1 C11_1 C12_1 -176.2(9) . . . . ?
 C10_1 C15_1 C14_1 C13_1 -1.6(14) . . . . ?
 C15_1 C10_1 C11_1 C12_1 1.3(14) . . . . ?
 C15_1 C14_1 C13_1 C12_1 1.8(15) . . . . ?
 C14_1 C13_1 C12_1 C11_1 -0.5(15) . . . . ?
 C13_1 C12_1 C11_1 C10_1 -1.1(15) . . . . ?
 C11_1 C10_1 C15_1 C14_1 0.0(14) . . . . ?
 C4_1 C1_1 C2_1 C3_1 -108.0(9) . . . . ?
 C4_1 C1_1 C2_1 C10_1 71.9(9) . . . . ?
 C4_1 C9_1 C8_1 C7_1 -1.0(17) . . . . ?
 C9_1 C4_1 C5_1 C6_1 -1.3(15) . . . . ?
 C9_1 C8_1 C7_1 C6_1 -0.1(18) . . . . ?
 C8_1 C7_1 C6_1 C5_1 0.4(18) . . . . ?
 C7_1 C6_1 C5_1 C4_1 0.3(17) . . . . ?
 C5_1 C4_1 C9_1 C8_1 1.7(14) . . . . ?
 C22_1 Si1_1 N1_1 Zr1_1 140.9(6) . . . . ?
 C22_1 Si1_1 N1_1 C1_1 -40.3(8) . . . . ?
 C23_1 Si1_1 N1_1 Zr1_1 -96.7(7) . . . . ?
 C23_1 Si1_1 N1_1 C1_1 82.1(8) . . . . ?
 C24_1 Si1_1 N1_1 Zr1_1 23.5(7) . . . . ?
 C24_1 Si1_1 N1_1 C1_1 -157.6(7) . . . . ?
 C16_1 C3_1 C2_1 C1_1 177.4(8) . . . . ?
 C16_1 C3_1 C2_1 C10_1 -2.6(14) . . . . ?
 C16_1 C21_1 C20_1 C19_1 1.1(15) . . . . ?
 C21_1 C16_1 C17_1 C18_1 -1.6(14) . . . . ?
 C21_1 C20_1 C19_1 C18_1 0.8(15) . . . . ?
 C20_1 C19_1 C18_1 C17_1 -3.1(16) . . . . ?
 C19_1 C18_1 C17_1 C16_1 3.5(16) . . . . ?
 C17_1 C16_1 C21_1 C20_1 -0.7(14) . . . . ?
 Zr1_2 O2_2 C42_2 N5_2 -21.2(7) . . . . ?
 Zr1_2 O2_2 C42_2 N6_2 154.2(7) . . . . ?
 Zr1_2 O1_2 C30_2 N4_2 6.2(9) . . . . ?
 Zr1_2 O1_2 C30_2 N3_2 -174.1(8) . . . . ?
 Zr1_2 N5_2 C42_2 O2_2 21.0(7) . . . . ?
 Zr1_2 N5_2 C42_2 N6_2 -154.0(8) . . . . ?
 Zr1_2 N5_2 C41_2 C38_2 -33.5(13) . . . . ?
 Zr1_2 N4_2 C37_2 C38_2 22.8(14) . . . . ?
 Zr1_2 N4_2 C30_2 O1_2 -6.2(9) . . . . ?
 Zr1_2 N4_2 C30_2 N3_2 174.1(9) . . . . ?
 Zr1_2 N2_2 C29_2 C28_2 -175.7(7) . . . . ?
 Zr1_2 N2_2 C25_2 C26_2 176.9(7) . . . . ?
 Zr1_2 N1_2 C1_2 C2_2 5.2(10) . . . . ?
 Zr1_2 N1_2 C1_2 C4_2 -115.4(7) . . . . ?
 Zr1_2 C3_2 C2_2 C1_2 15.4(10) . . . . ?
 Zr1_2 C3_2 C2_2 C10_2 -164.7(7) . . . . ?
 Zr1_2 C3_2 C16_2 C21_2 -108.9(9) . . . . ?
 Zr1_2 C3_2 C16_2 C17_2 65.5(11) . . . . ?
 Si1_2 N1_2 C1_2 C2_2 -174.0(6) . . . . ?
 Si1_2 N1_2 C1_2 C4_2 65.4(9) . . . . ?
 N5_2 C41_2 C38_2 C37_2 61.3(11) . . . . ?
 N5_2 C41_2 C38_2 C39_2 179.7(8) . . . . ?
 N5_2 C41_2 C38_2 C40_2 -61.2(10) . . . . ?
 N2_2 C29_2 C28_2 C27_2 -0.5(15) . . . . ?
 N1_2 C1_2 C2_2 C3_2 -14.7(12) . . . . ?
 N1_2 C1_2 C2_2 C10_2 165.4(8) . . . . ?
 N1_2 C1_2 C4_2 C9_2 -127.5(9) . . . . ?
 N1_2 C1_2 C4_2 C5_2 52.5(12) . . . . ?
 C3_2 C2_2 C10_2 C15_2 -61.3(13) . . . . ?
 C3_2 C2_2 C10_2 C11_2 117.1(10) . . . . ?
 C3_2 C16_2 C21_2 C20_2 172.9(9) . . . . ?
 C3_2 C16_2 C17_2 C18_2 -173.7(9) . . . . ?
 C42_2 N5_2 C41_2 C38_2 160.8(9) . . . . ?
 C42_2 N6_2 C46_2 C47_2 108.3(10) . . . . ?
 C42_2 N6_2 C46_2 C48_2 -127.6(10) . . . . ?
 C42_2 N6_2 C43_2 C44_2 -62.4(11) . . . . ?
 C42_2 N6_2 C43_2 C45_2 66.2(10) . . . . ?
 C41_2 N5_2 C42_2 Zr1_2 170.5(11) . . . . ?
 C41_2 N5_2 C42_2 O2_2 -168.4(9) . . . . ?
 C41_2 N5_2 C42_2 N6_2 16.5(16) . . . . ?
 C41_2 C38_2 C37_2 N4_2 -56.7(11) . . . . ?
 C37_2 N4_2 C30_2 Zr1_2 164.9(11) . . . . ?
 C37_2 N4_2 C30_2 O1_2 158.7(9) . . . . ?
 C37_2 N4_2 C30_2 N3_2 -21.1(16) . . . . ?
 C30_2 N4_2 C37_2 C38_2 -134.5(10) . . . . ?
 C30_2 N3_2 C31_2 C32_2 -64.0(14) . . . . ?
 C30_2 N3_2 C31_2 C33_2 64.9(15) . . . . ?
 C30_2 N3_2 C34_2 C35_2 -111.1(12) . . . . ?
 C30_2 N3_2 C34_2 C36_2 124.9(11) . . . . ?
 C31_2 N3_2 C30_2 O1_2 -20.0(14) . . . . ?
 C31_2 N3_2 C30_2 N4_2 159.7(10) . . . . ?
 C31_2 N3_2 C34_2 C35_2 58.4(14) . . . . ?
 C31_2 N3_2 C34_2 C36_2 -65.5(14) . . . . ?
 C34_2 N3_2 C30_2 O1_2 149.8(10) . . . . ?
 C34_2 N3_2 C30_2 N4_2 -30.5(15) . . . . ?
 C34_2 N3_2 C31_2 C32_2 125.9(12) . . . . ?
 C34_2 N3_2 C31_2 C33_2 -105.2(14) . . . . ?
 C39_2 C38_2 C37_2 N4_2 -175.4(9) . . . . ?
 C40_2 C38_2 C37_2 N4_2 67.3(11) . . . . ?
 C46_2 N6_2 C42_2 Zr1_2 -84.3(18) . . . . ?
 C46_2 N6_2 C42_2 O2_2 -163.1(8) . . . . ?
 C46_2 N6_2 C42_2 N5_2 11.6(14) . . . . ?
 C46_2 N6_2 C43_2 C44_2 105.0(9) . . . . ?
 C46_2 N6_2 C43_2 C45_2 -126.4(8) . . . . ?
 C43_2 N6_2 C42_2 Zr1_2 81.9(18) . . . . ?
 C43_2 N6_2 C42_2 O2_2 3.1(12) . . . . ?
 C43_2 N6_2 C42_2 N5_2 177.9(8) . . . . ?
 C43_2 N6_2 C46_2 C47_2 -57.9(11) . . . . ?
 C43_2 N6_2 C46_2 C48_2 66.2(10) . . . . ?
 C29_2 N2_2 C25_2 C26_2 3.6(13) . . . . ?
 C29_2 C28_2 C27_2 C26_2 2.1(16) . . . . ?
 C28_2 C27_2 C26_2 C25_2 -0.9(16) . . . . ?
 C27_2 C26_2 C25_2 N2_2 -2.0(15) . . . . ?
 C25_2 N2_2 C29_2 C28_2 -2.3(13) . . . . ?
 C1_2 C2_2 C10_2 C15_2 118.6(10) . . . . ?
 C1_2 C2_2 C10_2 C11_2 -63.0(11) . . . . ?
 C1_2 C4_2 C9_2 C8_2 179.9(9) . . . . ?
 C1_2 C4_2 C5_2 C6_2 178.6(9) . . . . ?
 C2_2 C3_2 C16_2 C21_2 83.0(12) . . . . ?
 C2_2 C3_2 C16_2 C17_2 -102.6(11) . . . . ?
 C2_2 C1_2 C4_2 C9_2 107.9(10) . . . . ?
 C2_2 C1_2 C4_2 C5_2 -72.1(10) . . . . ?
 C2_2 C10_2 C15_2 C14_2 176.6(9) . . . . ?
 C2_2 C10_2 C11_2 C12_2 -175.7(9) . . . . ?
 C10_2 C15_2 C14_2 C13_2 0.3(16) . . . . ?
 C15_2 C10_2 C11_2 C12_2 2.7(14) . . . . ?
 C15_2 C14_2 C13_2 C12_2 0.3(16) . . . . ?
 C14_2 C13_2 C12_2 C11_2 0.6(15) . . . . ?
 C13_2 C12_2 C11_2 C10_2 -2.2(15) . . . . ?
 C11_2 C10_2 C15_2 C14_2 -1.8(14) . . . . ?
 C4_2 C1_2 C2_2 C3_2 110.3(9) . . . . ?
 C4_2 C1_2 C2_2 C10_2 -69.6(10) . . . . ?
 C4_2 C9_2 C8_2 C7_2 0.5(15) . . . . ?
 C9_2 C4_2 C5_2 C6_2 -1.4(14) . . . . ?
 C9_2 C8_2 C7_2 C6_2 0.8(15) . . . . ?
 C8_2 C7_2 C6_2 C5_2 -2.3(16) . . . . ?
 C7_2 C6_2 C5_2 C4_2 2.6(15) . . . . ?
 C5_2 C4_2 C9_2 C8_2 -0.1(14) . . . . ?
 C22_2 Si1_2 N1_2 Zr1_2 99.1(7) . . . . ?
 C22_2 Si1_2 N1_2 C1_2 -81.9(8) . . . . ?
 C23_2 Si1_2 N1_2 Zr1_2 -139.8(6) . . . . ?
 C23_2 Si1_2 N1_2 C1_2 39.2(8) . . . . ?
 C24_2 Si1_2 N1_2 Zr1_2 -21.1(7) . . . . ?
 C24_2 Si1_2 N1_2 C1_2 158.0(7) . . . . ?
 C16_2 C3_2 C2_2 C1_2 -174.6(8) . . . . ?
 C16_2 C3_2 C2_2 C10_2 5.3(14) . . . . ?
 C16_2 C21_2 C20_2 C19_2 1.8(16) . . . . ?
 C21_2 C16_2 C17_2 C18_2 0.9(14) . . . . ?
 C21_2 C20_2 C19_2 C18_2 -1.0(16) . . . . ?
 C20_2 C19_2 C18_2 C17_2 0.2(16) . . . . ?
 C19_2 C18_2 C17_2 C16_2 -0.2(16) . . . . ?
 C17_2 C16_2 C21_2 C20_2 -1.7(14) . . . . ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_platon_sq
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: This was the best possible crystal that could be used for
	  X-ray diffraction, but it still diffracted poorly.
;
_vrf_PLAT213_platon_sq
;
PROBLEM: Atom C2_1            has ADP max/min Ratio .....        5.7 oblate
RESPONSE: As the compound crystallizes as a racemic twin in a non-centrosymmetric
	  space group where most of the compound is related by inversion symmetry
	  other than the chiral carbon, there is disorder in some ellipsoids.
	  Any attempt to model this disorder further results in a poorer 
	  refinement.
;
_vrf_PLAT220_platon_sq
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range        6.3 Ratio 
RESPONSE: There are no reasonable alternative assignments for any of the atoms
	  to improve this.
;
# end Validation Reply Form

data_ls886
_audit_creation_date               2020-09-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C27 H22 Cl N'
_chemical_formula_sum              'C27 H22 Cl N'
_chemical_formula_weight           395.90
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             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                     33.6107(19)
_cell_length_b                     7.1095(4)
_cell_length_c                     17.5870(10)
_cell_angle_alpha                  90
_cell_angle_beta                   108.2629(17)
_cell_angle_gamma                  90
_cell_volume                       3990.8(4)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      9987
_cell_measurement_temperature      90
_cell_measurement_theta_max        30.51
_cell_measurement_theta_min        2.37
_shelx_estimated_absorpt_T_max     0.972
_shelx_estimated_absorpt_T_min     0.964
_exptl_absorpt_coefficient_mu      0.205
_exptl_absorpt_correction_T_max    0.7461
_exptl_absorpt_correction_T_min    0.6824
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0605 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.9146. 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      1.318
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'prism'
_exptl_crystal_F_000               1664
_exptl_crystal_preparation         ?
_exptl_crystal_size_max            0.18
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.14
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0448
_diffrn_reflns_av_unetI/netI       0.0415
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.994
_diffrn_reflns_limit_h_max         41
_diffrn_reflns_limit_h_min         -48
_diffrn_reflns_limit_k_max         10
_diffrn_reflns_limit_k_min         -10
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              27057
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.994
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.572
_diffrn_reflns_theta_min           2.372
_diffrn_ambient_temperature        90
_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  0.994
_diffrn_measurement_device         'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type    'Bruker APEX II area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'TRIUMPH curved-crystal'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'sealed X-ray tube'
_diffrn_special_details            ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  5021
_reflns_number_total               6097
_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 V8.40A (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40A (?, 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      'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max           0.641
_refine_diff_density_min           -0.620
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.033
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       262
_refine_ls_number_reflns           6097
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0554
_refine_ls_R_factor_gt             0.0441
_refine_ls_restrained_S_all        1.033
_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)+(0.0560P)²+4.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1131
_refine_ls_wR_factor_ref           0.1205
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C26(H26), C12(H12), C20(H20), C22(H22), C13(H13), C17(H17), C9(H9),
 C18(H18), C16(H16), C19(H19), C3(H3), C24(H24), C2AA(H2AA), C6(H6), C2(H2),
 C23(H23), C5(H5), C10(H10), C25(H25), C4(H4)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Cl1 Cl 0.48241(2) 0.75721(5) 0.63191(2) 0.01784(9) Uani 1 1 d . . . . .
 N1 N 0.41572(4) 0.06186(15) 0.37209(6) 0.0123(2) Uani 1 1 d . . . . .
 H1 H 0.421098 0.168574 0.351912 0.015 Uiso 1 1 calc R . . . .
 C8 C 0.42286(4) 0.23829(17) 0.49361(7) 0.0106(2) Uani 1 1 d . . . . .
 C26 C 0.25536(4) 0.09225(18) 0.27185(8) 0.0134(2) Uani 1 1 d . . . . .
 H26 H 0.265002 0.034828 0.232087 0.016 Uiso 1 1 calc R . . . .
 C12 C 0.48520(4) 0.40735(19) 0.57143(8) 0.0130(2) Uani 1 1 d . . . . .
 H12 H 0.514780 0.414080 0.594569 0.016 Uiso 1 1 calc R . . . .
 C20 C 0.32974(4) 0.11652(18) 0.36188(7) 0.0119(2) Uani 1 1 d . . . . .
 H20 H 0.341018 0.149061 0.320411 0.014 Uiso 1 1 calc R . . . .
 C22 C 0.26913(4) 0.23704(19) 0.40119(8) 0.0139(2) Uani 1 1 d . . . . .
 H22 H 0.288311 0.276093 0.450841 0.017 Uiso 1 1 calc R . . . .
 C13 C 0.46626(4) 0.24889(18) 0.52900(7) 0.0121(2) Uani 1 1 d . . . . .
 H13 H 0.483190 0.145610 0.523957 0.014 Uiso 1 1 calc R . . . .
 C11 C 0.45979(4) 0.55572(18) 0.57917(7) 0.0121(2) Uani 1 1 d . . . . .
 C15 C 0.34379(4) -0.04677(18) 0.49393(7) 0.0109(2) Uani 1 1 d . . . . .
 C17 C 0.35360(4) -0.1169(2) 0.63414(8) 0.0156(3) Uani 1 1 d . . . . .
 H17 H 0.367292 -0.091637 0.689201 0.019 Uiso 1 1 calc R . . . .
 C7 C 0.40411(4) 0.06256(18) 0.44564(7) 0.0108(2) Uani 1 1 d . . . . .
 H7 H 0.417383 -0.049659 0.477980 0.013 Uiso 1 1 calc R . . . .
 C9 C 0.39835(4) 0.38910(18) 0.50325(8) 0.0128(2) Uani 1 1 d . . . . .
 H9 H 0.368770 0.383343 0.479917 0.015 Uiso 1 1 calc R . . . .
 C1 C 0.41829(4) -0.10756(18) 0.33390(7) 0.0117(2) Uani 1 1 d . . . . .
 C14 C 0.35674(4) 0.04895(17) 0.43003(7) 0.0106(2) Uani 1 1 d . . . . .
 C21 C 0.28420(4) 0.14516(18) 0.34516(7) 0.0116(2) Uani 1 1 d . . . . .
 C18 C 0.30305(5) -0.29210(19) 0.53140(9) 0.0170(3) Uani 1 1 d . . . . .
 H18 H 0.282305 -0.387667 0.516150 0.020 Uiso 1 1 calc R . . . .
 C16 C 0.36409(4) -0.01352(18) 0.57564(8) 0.0127(2) Uani 1 1 d . . . . .
 H16 H 0.385198 0.080396 0.591307 0.015 Uiso 1 1 calc R . . . .
 C19 C 0.31311(4) -0.18811(19) 0.47277(8) 0.0140(2) Uani 1 1 d . . . . .
 H19 H 0.299039 -0.213160 0.417831 0.017 Uiso 1 1 calc R . . . .
 C3 C 0.44122(5) -0.2761(2) 0.23517(8) 0.0173(3) Uani 1 1 d . . . . .
 H3 H 0.455372 -0.276244 0.196136 0.021 Uiso 1 1 calc R . . . .
 C24 C 0.19807(4) 0.21332(19) 0.31323(8) 0.0155(3) Uani 1 1 d . . . . .
 H24 H 0.168930 0.234607 0.302662 0.019 Uiso 1 1 calc R . . . .
 C2AA C 0.32322(5) -0.2567(2) 0.61212(9) 0.0176(3) Uani 1 1 d . . . . .
 H2AA H 0.316268 -0.327645 0.651970 0.021 Uiso 1 1 calc R . . . .
 C6 C 0.39992(4) -0.27377(18) 0.34965(8) 0.0134(2) Uani 1 1 d . . . . .
 H6 H 0.385762 -0.274138 0.388688 0.016 Uiso 1 1 calc R . . . .
 C2 C 0.43907(4) -0.11160(19) 0.27572(8) 0.0145(2) Uani 1 1 d . . . . .
 H2 H 0.451726 -0.000273 0.264201 0.017 Uiso 1 1 calc R . . . .
 C23 C 0.22665(4) 0.27191(19) 0.38532(8) 0.0153(3) Uani 1 1 d . . . . .
 H23 H 0.217059 0.335850 0.423703 0.018 Uiso 1 1 calc R . . . .
 C5 C 0.40228(4) -0.43903(19) 0.30828(8) 0.0151(3) Uani 1 1 d . . . . .
 H5 H 0.389683 -0.550857 0.319495 0.018 Uiso 1 1 calc R . . . .
 C10 C 0.41658(4) 0.54813(18) 0.54659(8) 0.0134(2) Uani 1 1 d . . . . .
 H10 H 0.399676 0.649553 0.553655 0.016 Uiso 1 1 calc R . . . .
 C25 C 0.21266(4) 0.12311(19) 0.25674(8) 0.0155(3) Uani 1 1 d . . . . .
 H25 H 0.193320 0.082380 0.207548 0.019 Uiso 1 1 calc R . . . .
 C4 C 0.42289(5) -0.4418(2) 0.25078(8) 0.0176(3) Uani 1 1 d . . . . .
 H4 H 0.424433 -0.554333 0.222726 0.021 Uiso 1 1 calc R . . . .


_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
 Cl1 C11 1.7459(13) . ?
 N1 C7 1.4635(16) . ?
 N1 C1 1.3949(16) . ?
 C8 C13 1.3970(19) . ?
 C8 C7 1.5285(17) . ?
 C8 C9 1.3945(18) . ?
 C26 C21 1.4000(18) . ?
 C26 C25 1.393(2) . ?
 C12 C13 1.3907(18) . ?
 C12 C11 1.3906(18) . ?
 C20 C14 1.3450(18) . ?
 C20 C21 1.4794(19) . ?
 C22 C21 1.4025(17) . ?
 C22 C23 1.389(2) . ?
 C11 C10 1.3851(19) . ?
 C15 C14 1.4907(17) . ?
 C15 C16 1.4043(18) . ?
 C15 C19 1.4039(18) . ?
 C17 C16 1.3965(18) . ?
 C17 C2AA 1.390(2) . ?
 C7 C14 1.5316(18) . ?
 C9 C10 1.3936(18) . ?
 C1 C6 1.4006(18) . ?
 C1 C2 1.4083(18) . ?
 C18 C19 1.3939(19) . ?
 C18 C2AA 1.391(2) . ?
 C3 C2 1.3831(19) . ?
 C3 C4 1.396(2) . ?
 C24 C23 1.3929(19) . ?
 C24 C25 1.3945(19) . ?
 C6 C5 1.3972(18) . ?
 C5 C4 1.3935(19) . ?

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
 C1 N1 C7 120.16(10) . . ?
 C13 C8 C7 118.83(11) . . ?
 C9 C8 C13 118.59(12) . . ?
 C9 C8 C7 122.58(12) . . ?
 C25 C26 C21 120.53(12) . . ?
 C11 C12 C13 118.36(12) . . ?
 C14 C20 C21 126.40(12) . . ?
 C23 C22 C21 121.13(12) . . ?
 C12 C13 C8 121.42(12) . . ?
 C12 C11 Cl1 119.72(10) . . ?
 C10 C11 Cl1 118.51(10) . . ?
 C10 C11 C12 121.77(12) . . ?
 C16 C15 C14 122.12(12) . . ?
 C19 C15 C14 119.38(11) . . ?
 C19 C15 C16 118.21(12) . . ?
 C2AA C17 C16 120.27(13) . . ?
 N1 C7 C8 108.22(10) . . ?
 N1 C7 C14 113.05(10) . . ?
 C8 C7 C14 112.10(10) . . ?
 C10 C9 C8 120.99(12) . . ?
 N1 C1 C6 122.39(11) . . ?
 N1 C1 C2 119.15(12) . . ?
 C6 C1 C2 118.44(12) . . ?
 C20 C14 C15 124.05(12) . . ?
 C20 C14 C7 120.70(11) . . ?
 C15 C14 C7 115.23(11) . . ?
 C26 C21 C20 121.37(11) . . ?
 C26 C21 C22 118.29(12) . . ?
 C22 C21 C20 120.23(11) . . ?
 C2AA C18 C19 120.36(13) . . ?
 C17 C16 C15 120.76(12) . . ?
 C18 C19 C15 120.79(12) . . ?
 C2 C3 C4 120.97(13) . . ?
 C23 C24 C25 119.33(13) . . ?
 C17 C2AA C18 119.60(13) . . ?
 C5 C6 C1 120.40(12) . . ?
 C3 C2 C1 120.64(13) . . ?
 C22 C23 C24 120.12(12) . . ?
 C4 C5 C6 120.79(13) . . ?
 C11 C10 C9 118.83(12) . . ?
 C26 C25 C24 120.54(12) . . ?
 C5 C4 C3 118.76(12) . . ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_submission_special_instructions  'No special instructions were received'
