data_g3_035
_audit_creation_date               2018-06-06
_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           'C42 H72 N4 O2 Zr'
_chemical_formula_sum              'C42 H72 N4 O2 Zr'
_chemical_formula_weight           756.25
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zr' 'Zr' -0.1862 2.2449
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        '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                     22.969(2)
_cell_length_b                     18.6514(16)
_cell_length_c                     13.3922(12)
_cell_angle_alpha                  90
_cell_angle_beta                   124.639(2)
_cell_angle_gamma                  90
_cell_volume                       4720.3(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9781
_cell_measurement_temperature      100(2)
_cell_measurement_theta_max        67.835
_cell_measurement_theta_min        4.064
_shelx_estimated_absorpt_T_max     0.893
_shelx_estimated_absorpt_T_min     0.508
_exptl_absorpt_coefficient_mu      2.154
_exptl_absorpt_correction_T_max    0.7531
_exptl_absorpt_correction_T_min    0.6531
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0806 before and 0.0341 after correction. The Ratio of minimum to maximum transmission is 0.8672. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'yellow'
_exptl_crystal_density_diffrn      1.064
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'plate'
_exptl_crystal_F_000               1632
_exptl_crystal_recrystallization_method 
 'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max            0.364
_exptl_crystal_size_mid            0.146
_exptl_crystal_size_min            0.054
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0234
_diffrn_reflns_av_unetI/netI       0.0123
_diffrn_reflns_Laue_measured_fraction_full  0.979
_diffrn_reflns_Laue_measured_fraction_max  0.968
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -27
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -22
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              31709
_diffrn_reflns_point_group_measured_fraction_full  0.979
_diffrn_reflns_point_group_measured_fraction_max  0.968
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           68.352
_diffrn_reflns_theta_min           3.329
_diffrn_ambient_temperature        99.99
_diffrn_detector_area_resol_mean   8
_diffrn_measured_fraction_theta_full  0.979
_diffrn_measured_fraction_theta_max  0.968
_diffrn_measurement_device_type    'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'MX optics'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     microsource
_diffrn_standards_number           .
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  4128
_reflns_number_total               4192
_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         'APEX2 V2014.11-0 (Bruker, 2014)'
_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           0.405
_refine_diff_density_min           -0.467
_refine_diff_density_rms           0.044
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       232
_refine_ls_number_reflns           4192
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0244
_refine_ls_R_factor_gt             0.0241
_refine_ls_restrained_S_all        1.052
_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)+(0.0283P)²+6.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0614
_refine_ls_wR_factor_ref           0.0616
_refine_special_details
;
The solvent masking procedure as implemented in Olex2 was used to remove the
electronic contribution of solvent molecules from the refinement.  As the exact
solvent content is not known, only the atoms used in the refinement model are
reported in the formula here.
Total solvent accessible volume / cell = 643.2 Ang³ [13.6%]
Total electron count / cell = 150.4
;
_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:
 C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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 0.500000 0.19571(2) 0.750000 0.01679(7) Uani 1 2 d S T P . .
 O1 O 0.55309(5) 0.21776(5) 0.67311(9) 0.0200(2) Uani 1 1 d . . . . .
 N1 N 0.57605(6) 0.29635(6) 0.86836(11) 0.0185(3) Uani 1 1 d . . . . .
 N2 N 0.42596(7) 0.12146(7) 0.62849(12) 0.0242(3) Uani 1 1 d . . . . .
 C1 C 0.59240(7) 0.26543(8) 0.66356(12) 0.0182(3) Uani 1 1 d . . . . .
 C2 C 0.61217(8) 0.25496(8) 0.58168(13) 0.0213(3) Uani 1 1 d . . . . .
 C3 C 0.65078(8) 0.30922(8) 0.57327(14) 0.0247(3) Uani 1 1 d . . . . .
 H3 H 0.663436 0.302763 0.517546 0.030 Uiso 1 1 calc R . . . .
 C4 C 0.67230(8) 0.37272(8) 0.64125(15) 0.0255(3) Uani 1 1 d . . . . .
 C5 C 0.65522(8) 0.37980(8) 0.72426(14) 0.0230(3) Uani 1 1 d . . . . .
 H5 H 0.670327 0.421350 0.774040 0.028 Uiso 1 1 calc R . . . .
 C6 C 0.61614(7) 0.32732(8) 0.73728(13) 0.0197(3) Uani 1 1 d . . . . .
 C7 C 0.60772(7) 0.33721(8) 0.83599(13) 0.0201(3) Uani 1 1 d . . . . .
 H7 H 0.628344 0.379481 0.882924 0.024 Uiso 1 1 calc R . . . .
 C8 C 0.59417(9) 0.18452(9) 0.51033(14) 0.0249(3) Uani 1 1 d . . . . .
 C9 C 0.62901(9) 0.12167(9) 0.60007(15) 0.0299(4) Uani 1 1 d . . . . .
 H9A H 0.680526 0.127693 0.649599 0.045 Uiso 1 1 calc GR . . . .
 H9B H 0.616527 0.076502 0.554938 0.045 Uiso 1 1 calc GR . . . .
 H9C H 0.612179 0.120782 0.652870 0.045 Uiso 1 1 calc GR . . . .
 C10 C 0.51372(9) 0.17332(10) 0.42609(15) 0.0310(4) Uani 1 1 d . . . . .
 H10A H 0.493940 0.172256 0.474442 0.047 Uiso 1 1 calc GR . . . .
 H10B H 0.503643 0.127785 0.382627 0.047 Uiso 1 1 calc GR . . . .
 H10C H 0.492265 0.212760 0.367491 0.047 Uiso 1 1 calc GR . . . .
 C11 C 0.62251(10) 0.18351(11) 0.43066(17) 0.0373(4) Uani 1 1 d . . . . .
 H11A H 0.601193 0.222886 0.371911 0.056 Uiso 1 1 calc GR . . . .
 H11B H 0.610407 0.137717 0.387295 0.056 Uiso 1 1 calc GR . . . .
 H11C H 0.674056 0.189267 0.481882 0.056 Uiso 1 1 calc GR . . . .
 C12 C 0.71722(9) 0.42891(9) 0.62934(17) 0.0323(4) Uani 1 1 d . . . . .
 C13 C 0.69681(15) 0.43413(17) 0.4997(2) 0.0826(10) Uani 1 1 d . . . . .
 H13A H 0.703816 0.387475 0.474352 0.124 Uiso 1 1 calc GR . . . .
 H13B H 0.726495 0.470142 0.495685 0.124 Uiso 1 1 calc GR . . . .
 H13C H 0.646982 0.448139 0.445591 0.124 Uiso 1 1 calc GR . . . .
 C14 C 0.79453(10) 0.40628(12) 0.7092(2) 0.0480(5) Uani 1 1 d . . . . .
 H14A H 0.809383 0.402446 0.793626 0.072 Uiso 1 1 calc GR . . . .
 H14B H 0.823765 0.442118 0.703651 0.072 Uiso 1 1 calc GR . . . .
 H14C H 0.800224 0.359702 0.681893 0.072 Uiso 1 1 calc GR . . . .
 C15 C 0.71220(19) 0.50180(12) 0.6739(4) 0.0993(13) Uani 1 1 d . . . . .
 H15A H 0.662737 0.517590 0.626316 0.149 Uiso 1 1 calc GR . . . .
 H15B H 0.740845 0.536417 0.664456 0.149 Uiso 1 1 calc GR . . . .
 H15C H 0.729753 0.498526 0.759708 0.149 Uiso 1 1 calc GR . . . .
 C16 C 0.58581(8) 0.31692(8) 0.98332(13) 0.0216(3) Uani 1 1 d . . . . .
 H16A H 0.540554 0.310389 0.975300 0.026 Uiso 1 1 calc R . . . .
 H16B H 0.598563 0.368344 0.999223 0.026 Uiso 1 1 calc R . . . .
 C17 C 0.64357(8) 0.27261(8) 1.09143(13) 0.0236(3) Uani 1 1 d . . . . .
 H17 H 0.628885 0.221100 1.077261 0.028 Uiso 1 1 calc R . . . .
 C18 C 0.65057(10) 0.29810(9) 1.20634(15) 0.0313(4) Uani 1 1 d . . . . .
 H18A H 0.664811 0.348624 1.221045 0.047 Uiso 1 1 calc GR . . . .
 H18B H 0.686411 0.269231 1.275640 0.047 Uiso 1 1 calc GR . . . .
 H18C H 0.604982 0.292792 1.195978 0.047 Uiso 1 1 calc GR . . . .
 C19 C 0.71451(8) 0.27902(10) 1.10751(14) 0.0289(4) Uani 1 1 d . . . . .
 H19A H 0.710187 0.260307 1.035185 0.043 Uiso 1 1 calc GR . . . .
 H19B H 0.750257 0.251360 1.178782 0.043 Uiso 1 1 calc GR . . . .
 H19C H 0.728756 0.329504 1.118904 0.043 Uiso 1 1 calc GR . . . .
 C20 C 0.35177(9) 0.11736(10) 0.58250(15) 0.0324(4) Uani 1 1 d . . . . .
 H20A H 0.342683 0.072368 0.609191 0.049 Uiso 1 1 calc GR . . . .
 H20B H 0.322990 0.119000 0.493610 0.049 Uiso 1 1 calc GR . . . .
 H20C H 0.339422 0.157936 0.613559 0.049 Uiso 1 1 calc GR . . . .
 C21 C 0.44709(10) 0.06008(9) 0.58900(17) 0.0363(4) Uani 1 1 d . . . . .
 H21A H 0.498039 0.062491 0.625442 0.054 Uiso 1 1 calc GR . . . .
 H21B H 0.421202 0.060664 0.500361 0.054 Uiso 1 1 calc GR . . . .
 H21C H 0.436256 0.015737 0.614602 0.054 Uiso 1 1 calc GR . . . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 Zr1 O1 2.0357(10) 2_656 ?
 Zr1 O1 2.0357(10) . ?
 Zr1 N1 2.4371(12) . ?
 Zr1 N1 2.4370(12) 2_656 ?
 Zr1 N2 2.0766(13) . ?
 Zr1 N2 2.0766(13) 2_656 ?
 O1 C1 1.3240(18) . ?
 N1 C7 1.287(2) . ?
 N1 C16 1.4749(18) . ?
 N2 C20 1.448(2) . ?
 N2 C21 1.455(2) . ?
 C1 C2 1.419(2) . ?
 C1 C6 1.412(2) . ?
 C2 C3 1.392(2) . ?
 C2 C8 1.537(2) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.402(2) . ?
 C4 C5 1.380(2) . ?
 C4 C12 1.541(2) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.404(2) . ?
 C6 C7 1.452(2) . ?
 C7 H7 0.9500 . ?
 C8 C9 1.538(2) . ?
 C8 C10 1.537(2) . ?
 C8 C11 1.534(2) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C10 H10A 0.9800 . ?
 C10 H10B 0.9800 . ?
 C10 H10C 0.9800 . ?
 C11 H11A 0.9800 . ?
 C11 H11B 0.9800 . ?
 C11 H11C 0.9800 . ?
 C12 C13 1.523(3) . ?
 C12 C14 1.522(3) . ?
 C12 C15 1.515(3) . ?
 C13 H13A 0.9800 . ?
 C13 H13B 0.9800 . ?
 C13 H13C 0.9800 . ?
 C14 H14A 0.9800 . ?
 C14 H14B 0.9800 . ?
 C14 H14C 0.9800 . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C17 1.535(2) . ?
 C17 H17 1.0000 . ?
 C17 C18 1.529(2) . ?
 C17 C19 1.522(2) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C19 H19A 0.9800 . ?
 C19 H19B 0.9800 . ?
 C19 H19C 0.9800 . ?
 C20 H20A 0.9800 . ?
 C20 H20B 0.9800 . ?
 C20 H20C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?

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 O1 156.69(6) 2_656 . ?
 O1 Zr1 N1 76.08(4) 2_656 2_656 ?
 O1 Zr1 N1 85.95(4) 2_656 . ?
 O1 Zr1 N1 85.95(4) . 2_656 ?
 O1 Zr1 N1 76.08(4) . . ?
 O1 Zr1 N2 94.12(5) 2_656 . ?
 O1 Zr1 N2 101.39(5) 2_656 2_656 ?
 O1 Zr1 N2 101.39(5) . . ?
 O1 Zr1 N2 94.12(5) . 2_656 ?
 N1 Zr1 N1 79.26(6) 2_656 . ?
 N2 Zr1 N1 92.24(5) . 2_656 ?
 N2 Zr1 N1 171.23(5) 2_656 2_656 ?
 N2 Zr1 N1 171.23(5) . . ?
 N2 Zr1 N1 92.24(5) 2_656 . ?
 N2 Zr1 N2 96.34(7) . 2_656 ?
 C1 O1 Zr1 145.28(9) . . ?
 C7 N1 Zr1 124.78(10) . . ?
 C7 N1 C16 114.70(12) . . ?
 C16 N1 Zr1 120.45(9) . . ?
 C20 N2 Zr1 127.60(11) . . ?
 C20 N2 C21 111.03(13) . . ?
 C21 N2 Zr1 121.05(11) . . ?
 O1 C1 C2 121.17(13) . . ?
 O1 C1 C6 119.68(13) . . ?
 C6 C1 C2 119.14(13) . . ?
 C1 C2 C8 120.47(13) . . ?
 C3 C2 C1 117.46(14) . . ?
 C3 C2 C8 122.00(14) . . ?
 C2 C3 H3 117.7 . . ?
 C2 C3 C4 124.58(15) . . ?
 C4 C3 H3 117.7 . . ?
 C3 C4 C12 121.14(15) . . ?
 C5 C4 C3 116.58(14) . . ?
 C5 C4 C12 122.15(15) . . ?
 C4 C5 H5 119.1 . . ?
 C4 C5 C6 121.88(14) . . ?
 C6 C5 H5 119.1 . . ?
 C1 C6 C7 122.82(13) . . ?
 C5 C6 C1 120.21(14) . . ?
 C5 C6 C7 116.72(13) . . ?
 N1 C7 C6 128.65(13) . . ?
 N1 C7 H7 115.7 . . ?
 C6 C7 H7 115.7 . . ?
 C2 C8 C9 109.22(12) . . ?
 C2 C8 C10 111.04(13) . . ?
 C10 C8 C9 110.15(14) . . ?
 C11 C8 C2 111.87(14) . . ?
 C11 C8 C9 107.23(14) . . ?
 C11 C8 C10 107.25(13) . . ?
 C8 C9 H9A 109.5 . . ?
 C8 C9 H9B 109.5 . . ?
 C8 C9 H9C 109.5 . . ?
 H9A C9 H9B 109.5 . . ?
 H9A C9 H9C 109.5 . . ?
 H9B C9 H9C 109.5 . . ?
 C8 C10 H10A 109.5 . . ?
 C8 C10 H10B 109.5 . . ?
 C8 C10 H10C 109.5 . . ?
 H10A C10 H10B 109.5 . . ?
 H10A C10 H10C 109.5 . . ?
 H10B C10 H10C 109.5 . . ?
 C8 C11 H11A 109.5 . . ?
 C8 C11 H11B 109.5 . . ?
 C8 C11 H11C 109.5 . . ?
 H11A C11 H11B 109.5 . . ?
 H11A C11 H11C 109.5 . . ?
 H11B C11 H11C 109.5 . . ?
 C13 C12 C4 111.79(15) . . ?
 C14 C12 C4 108.71(14) . . ?
 C14 C12 C13 107.43(18) . . ?
 C15 C12 C4 111.34(15) . . ?
 C15 C12 C13 110.4(2) . . ?
 C15 C12 C14 107.0(2) . . ?
 C12 C13 H13A 109.5 . . ?
 C12 C13 H13B 109.5 . . ?
 C12 C13 H13C 109.5 . . ?
 H13A C13 H13B 109.5 . . ?
 H13A C13 H13C 109.5 . . ?
 H13B C13 H13C 109.5 . . ?
 C12 C14 H14A 109.5 . . ?
 C12 C14 H14B 109.5 . . ?
 C12 C14 H14C 109.5 . . ?
 H14A C14 H14B 109.5 . . ?
 H14A C14 H14C 109.5 . . ?
 H14B C14 H14C 109.5 . . ?
 C12 C15 H15A 109.5 . . ?
 C12 C15 H15B 109.5 . . ?
 C12 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 N1 C16 H16A 109.1 . . ?
 N1 C16 H16B 109.1 . . ?
 N1 C16 C17 112.44(12) . . ?
 H16A C16 H16B 107.8 . . ?
 C17 C16 H16A 109.1 . . ?
 C17 C16 H16B 109.1 . . ?
 C16 C17 H17 108.7 . . ?
 C18 C17 C16 108.78(13) . . ?
 C18 C17 H17 108.7 . . ?
 C19 C17 C16 111.90(13) . . ?
 C19 C17 H17 108.7 . . ?
 C19 C17 C18 109.97(13) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C17 C19 H19A 109.5 . . ?
 C17 C19 H19B 109.5 . . ?
 C17 C19 H19C 109.5 . . ?
 H19A C19 H19B 109.5 . . ?
 H19A C19 H19C 109.5 . . ?
 H19B C19 H19C 109.5 . . ?
 N2 C20 H20A 109.5 . . ?
 N2 C20 H20B 109.5 . . ?
 N2 C20 H20C 109.5 . . ?
 H20A C20 H20B 109.5 . . ?
 H20A C20 H20C 109.5 . . ?
 H20B C20 H20C 109.5 . . ?
 N2 C21 H21A 109.5 . . ?
 N2 C21 H21B 109.5 . . ?
 N2 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 0.000 0.000 -0.505 321.6 75.2 ?
 2 0.500 0.500 -0.912 321.6 75.2 ?

_olex2_diffrn_ambient_temperature_device  'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
 'The crystal was mounted on a MITIGEN holder with grease'
_olex2_submission_original_sample_id  g3_035
_olex2_submission_special_instructions  'No special instructions were received'
