#------------------------------------------------------------------------------
#$Date: 2015-10-09 13:20:21 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161612 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/59/7035977.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7035977
loop_
_publ_author_name
'Rajashekhar, Bijja'
'Roymuhury, Sagnik K.'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
_publ_section_title
;
 Group 4 metal complexes of Trost's semi-crown ligand: synthesis,
 structural characterization and studies on the ring-opening
 polymerization of lactides and ε-caprolactone.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16280
_journal_page_last               16293
_journal_paper_doi               10.1039/c5dt02267c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C86 H88 N4 O6 Zr'
_chemical_formula_sum            'C86 H88 N4 O6 Zr'
_chemical_formula_weight         1364.82
_chemical_name_systematic        Zr
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-20 deposited with the CCDC.
2015-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9781(12)
_cell_length_b                   20.6006(10)
_cell_length_c                   24.9765(17)
_cell_measurement_reflns_used    3816
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.25
_cell_volume                     8735.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_laue_measured_fraction_full 0.949
_diffrn_reflns_laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13755
_diffrn_reflns_point_group_measured_fraction_full 0.853
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.139
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_description       Block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.220
_platon_squeeze_details
;
;
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
; 
 Flack x determined using 1895 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       0.00013(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.648
_reflns_friedel_fraction_full    0.738
_reflns_friedel_fraction_max     0.738
_reflns_number_gt                5419
_reflns_number_total             6568
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02267c2.cif
_cod_data_source_block           Zr
_cod_depositor_comments
'Adding full bibliography for 7035976--7035978.cif.'
_cod_database_code               7035977
_shelx_shelxl_version_number     2014/7
_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. 
;
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, 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'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
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
C12 C 0.7223(2) 0.6673(2) 0.80673(16) 0.0487(17) Uani 1 1 d G . .
C13 C 0.7094(3) 0.6175(2) 0.77018(19) 0.0586(19) Uani 1 1 d G . .
H13 H 0.6727 0.5841 0.7782 0.070 Uiso 1 1 calc R U .
C14 C 0.7501(3) 0.6167(3) 0.72192(17) 0.101(2) Uani 1 1 d G . .
H14 H 0.7413 0.5827 0.6969 0.122 Uiso 1 1 calc R U .
C15 C 0.8038(3) 0.6656(3) 0.71020(19) 0.115(4) Uani 1 1 d G . .
H15 H 0.8316 0.6651 0.6772 0.138 Uiso 1 1 calc R U .
C16 C 0.8167(3) 0.7154(3) 0.7468(3) 0.101(2) Uani 1 1 d G . .
H16 H 0.8534 0.7488 0.7387 0.122 Uiso 1 1 calc R U .
C17 C 0.7760(3) 0.7162(2) 0.7950(2) 0.077(3) Uani 1 1 d G . .
H17 H 0.7848 0.7502 0.8200 0.092 Uiso 1 1 calc R U .
C1 C 0.7736(4) 0.5934(3) 0.9706(2) 0.059(2) Uani 1 1 d . . .
H1A H 0.8146 0.6183 0.9899 0.070 Uiso 1 1 calc R U .
H1B H 0.7842 0.5465 0.9751 0.070 Uiso 1 1 calc R U .
C2 C 0.6951(5) 0.6098(5) 0.9909(3) 0.091(3) Uani 1 1 d . . .
H2A H 0.6942 0.6549 1.0045 0.110 Uiso 1 1 calc R U .
H2B H 0.6801 0.5802 1.0204 0.110 Uiso 1 1 calc R U .
C3 C 0.6390(4) 0.6026(3) 0.9445(2) 0.0543(18) Uani 1 1 d . . .
H3A H 0.5991 0.6376 0.9448 0.065 Uiso 1 1 calc R U .
H3B H 0.6117 0.5601 0.9460 0.065 Uiso 1 1 calc R U .
C4 C 0.6910(3) 0.6072(3) 0.8940(2) 0.0366(14) Uani 1 1 d . . .
H4 H 0.6841 0.5675 0.8715 0.044 Uiso 1 1 calc R U .
C5 C 0.6757(3) 0.6687(3) 0.8599(2) 0.0331(13) Uani 1 1 d . . .
C6 C 0.5899(3) 0.6785(3) 0.8457(2) 0.0370(14) Uani 1 1 d . . .
C7 C 0.5593(4) 0.7412(3) 0.8411(2) 0.0434(16) Uani 1 1 d . . .
H7 H 0.5918 0.7772 0.8497 0.052 Uiso 1 1 calc R U .
C8 C 0.4829(4) 0.7518(3) 0.8244(2) 0.0486(17) Uani 1 1 d . . .
H8 H 0.4626 0.7947 0.8223 0.058 Uiso 1 1 calc R U .
C9 C 0.4369(4) 0.7000(4) 0.8109(2) 0.0524(17) Uani 1 1 d . . .
H9 H 0.3846 0.7072 0.7986 0.063 Uiso 1 1 calc R U .
C10 C 0.4649(4) 0.6381(3) 0.8148(2) 0.0488(15) Uani 1 1 d . . .
H10 H 0.4322 0.6025 0.8054 0.059 Uiso 1 1 calc R U .
C11 C 0.5399(4) 0.6277(3) 0.8321(2) 0.0451(15) Uani 1 1 d . . .
H11 H 0.5586 0.5844 0.8351 0.054 Uiso 1 1 calc R U .
C18 C 0.8330(4) 0.5765(3) 0.8830(2) 0.0433(15) Uani 1 1 d . . .
H18A H 0.8850 0.5945 0.8929 0.052 Uiso 1 1 calc R U .
H18B H 0.8243 0.5865 0.8447 0.052 Uiso 1 1 calc R U .
C19 C 0.8368(3) 0.5034(3) 0.88902(18) 0.0372(12) Uani 1 1 d . . .
C20 C 0.7829(4) 0.4620(3) 0.8643(3) 0.0535(19) Uani 1 1 d . . .
H20 H 0.7409 0.4809 0.8445 0.064 Uiso 1 1 calc R U .
C21 C 0.7872(4) 0.3953(3) 0.8669(3) 0.062(2) Uani 1 1 d . . .
C22 C 0.8506(4) 0.3692(3) 0.8948(2) 0.0430(15) Uani 1 1 d . . .
H22 H 0.8562 0.3234 0.8964 0.052 Uiso 1 1 calc R U .
C23 C 0.9054(3) 0.4073(3) 0.9202(2) 0.0315(13) Uani 1 1 d . . .
C24 C 0.8973(3) 0.4753(2) 0.91921(18) 0.0292(13) Uani 1 1 d . . .
C25 C 0.7283(5) 0.3518(4) 0.8395(4) 0.115(4) Uani 1 1 d . . .
H25A H 0.7024 0.3758 0.8106 0.173 Uiso 1 1 calc R U .
H25B H 0.6887 0.3374 0.8655 0.173 Uiso 1 1 calc R U .
H25C H 0.7554 0.3139 0.8246 0.173 Uiso 1 1 calc R U .
C26 C 0.9747(3) 0.3765(2) 0.9481(2) 0.0301(13) Uani 1 1 d . . .
H26A H 0.9636 0.3746 0.9870 0.036 Uiso 1 1 calc R U .
H26B H 0.9803 0.3313 0.9351 0.036 Uiso 1 1 calc R U .
C27 C 1.1294(3) 0.3728(3) 1.0175(2) 0.0297(14) Uani 1 1 d . . .
C28 C 1.0765(3) 0.3226(3) 1.0461(2) 0.0353(14) Uani 1 1 d . . .
C29 C 1.0397(4) 0.3400(3) 1.0936(2) 0.0467(15) Uani 1 1 d . . .
H29 H 1.0459 0.3829 1.1070 0.056 Uiso 1 1 calc R U .
C30 C 0.9945(4) 0.2963(4) 1.1215(3) 0.064(2) Uani 1 1 d . . .
H30 H 0.9706 0.3082 1.1545 0.077 Uiso 1 1 calc R U .
C31 C 0.9842(5) 0.2342(4) 1.1008(4) 0.084(3) Uani 1 1 d . . .
H31 H 0.9522 0.2037 1.1194 0.101 Uiso 1 1 calc R U .
C32 C 1.0201(5) 0.2165(3) 1.0533(3) 0.065(2) Uani 1 1 d . . .
H32 H 1.0131 0.1740 1.0393 0.078 Uiso 1 1 calc R U .
C33 C 1.0657(4) 0.2605(3) 1.0269(2) 0.0458(16) Uani 1 1 d . . .
H33 H 1.0906 0.2481 0.9944 0.055 Uiso 1 1 calc R U .
C34 C 1.2146(3) 0.3574(2) 1.0322(2) 0.0320(13) Uani 1 1 d . . .
C35 C 1.2522(3) 0.3025(3) 1.0119(3) 0.0476(18) Uani 1 1 d . . .
H35 H 1.2234 0.2735 0.9897 0.057 Uiso 1 1 calc R U .
C36 C 1.3301(4) 0.2891(3) 1.0233(3) 0.0555(18) Uani 1 1 d . . .
H36 H 1.3549 0.2521 1.0081 0.067 Uiso 1 1 calc R U .
C37 C 1.3707(4) 0.3288(3) 1.0562(3) 0.0572(18) Uani 1 1 d . . .
H37 H 1.4237 0.3190 1.0652 0.069 Uiso 1 1 calc R U .
C38 C 1.3356(4) 0.3833(4) 1.0767(3) 0.063(2) Uani 1 1 d . . .
H38 H 1.3649 0.4116 1.0991 0.075 Uiso 1 1 calc R U .
C39 C 1.2571(4) 0.3979(3) 1.0649(2) 0.0407(15) Uani 1 1 d . . .
H39 H 1.2333 0.4357 1.0794 0.049 Uiso 1 1 calc R U .
C40 C 1.0636(3) 0.5747(3) 1.11851(19) 0.0328(13) Uani 1 1 d . . .
H40A H 1.0350 0.5349 1.1293 0.039 Uiso 1 1 calc R U .
H40B H 1.0452 0.6113 1.1410 0.039 Uiso 1 1 calc R U .
C41 C 1.1514(4) 0.5654(3) 1.1243(2) 0.0479(17) Uani 1 1 d . . .
H41A H 1.1643 0.5188 1.1287 0.058 Uiso 1 1 calc R U .
H41B H 1.1714 0.5894 1.1559 0.058 Uiso 1 1 calc R U .
C42 C 1.1876(3) 0.5919(3) 1.0730(2) 0.0381(14) Uani 1 1 d . . .
H42A H 1.2090 0.5562 1.0509 0.046 Uiso 1 1 calc R U .
H42B H 1.2307 0.6227 1.0814 0.046 Uiso 1 1 calc R U .
C43 C 1.1206(3) 0.6266(3) 1.0437(2) 0.0321(14) Uani 1 1 d . . .
H43 H 1.1160 0.6721 1.0572 0.039 Uiso 1 1 calc R U .
N1 N 0.7730(3) 0.6107(2) 0.91398(18) 0.0385(13) Uani 1 1 d . . .
N2 N 1.0504(3) 0.58894(18) 1.06024(14) 0.0247(10) Uani 1 1 d . . .
O1 O 0.94936(19) 0.51328(14) 0.94478(12) 0.0278(8) Uani 1 1 d . . .
O2 O 1.1089(2) 0.43625(15) 1.03397(12) 0.0269(8) Uani 1 1 d . . .
Zr1 Zr 1.03588(4) 0.5000 1.0000 0.02189(19) Uani 1 2 d S T P
O3 O 0.6991(3) 0.7225(2) 0.8919(2) 0.0555(15) Uani 1 1 d . . .
H1O H 0.731(4) 0.713(4) 0.903(3) 0.05(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C13 C12 C17 120.0 . .
C13 C12 C5 119.8(4) . .
C17 C12 C5 120.1(4) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C15 C16 C17 120.0 . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C12 120.0 . .
C16 C17 H17 120.0 . .
C12 C17 H17 120.0 . .
N1 C1 C2 105.8(5) . .
N1 C1 H1A 110.6 . .
C2 C1 H1A 110.6 . .
N1 C1 H1B 110.6 . .
C2 C1 H1B 110.6 . .
H1A C1 H1B 108.7 . .
C1 C2 C3 106.6(6) . .
C1 C2 H2A 110.4 . .
C3 C2 H2A 110.4 . .
C1 C2 H2B 110.4 . .
C3 C2 H2B 110.4 . .
H2A C2 H2B 108.6 . .
C2 C3 C4 105.1(6) . .
C2 C3 H3A 110.7 . .
C4 C3 H3A 110.7 . .
C2 C3 H3B 110.7 . .
C4 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
N1 C4 C3 105.4(4) . .
N1 C4 C5 107.7(4) . .
C3 C4 C5 113.8(5) . .
N1 C4 H4 109.9 . .
C3 C4 H4 109.9 . .
C5 C4 H4 109.9 . .
O3 C5 C6 107.3(5) . .
O3 C5 C12 110.8(5) . .
C6 C5 C12 107.1(4) . .
O3 C5 C4 106.3(4) . .
C6 C5 C4 113.6(5) . .
C12 C5 C4 111.7(4) . .
C11 C6 C7 116.7(5) . .
C11 C6 C5 123.0(5) . .
C7 C6 C5 120.1(5) . .
C8 C7 C6 121.5(6) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C9 C8 C7 119.3(6) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
C10 C9 C8 120.8(6) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C11 C10 C9 119.8(6) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C6 122.0(6) . .
C10 C11 H11 119.0 . .
C6 C11 H11 119.0 . .
N1 C18 C19 117.2(5) . .
N1 C18 H18A 108.0 . .
C19 C18 H18A 108.0 . .
N1 C18 H18B 108.0 . .
C19 C18 H18B 108.0 . .
H18A C18 H18B 107.2 . .
C20 C19 C24 117.9(6) . .
C20 C19 C18 122.4(5) . .
C24 C19 C18 119.8(5) . .
C21 C20 C19 123.6(6) . .
C21 C20 H20 118.2 . .
C19 C20 H20 118.2 . .
C20 C21 C22 116.8(6) . .
C20 C21 C25 122.3(6) . .
C22 C21 C25 120.8(6) . .
C23 C22 C21 122.4(5) . .
C23 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C22 C23 C24 119.6(5) . .
C22 C23 C26 120.1(5) . .
C24 C23 C26 120.3(5) . .
O1 C24 C19 119.9(5) . .
O1 C24 C23 120.5(4) . .
C19 C24 C23 119.6(5) . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N2 C26 C23 114.1(4) 3_567 .
N2 C26 H26A 108.7 3_567 .
C23 C26 H26A 108.7 . .
N2 C26 H26B 108.7 3_567 .
C23 C26 H26B 108.7 . .
H26A C26 H26B 107.6 . .
O2 C27 C34 110.9(4) . .
O2 C27 C43 104.9(4) . 3_567
C34 C27 C43 109.5(4) . 3_567
O2 C27 C28 109.9(4) . .
C34 C27 C28 107.5(4) . .
C43 C27 C28 114.2(5) 3_567 .
C33 C28 C29 118.6(5) . .
C33 C28 C27 122.5(5) . .
C29 C28 C27 118.9(5) . .
C30 C29 C28 121.0(6) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 119.0(7) . .
C29 C30 H30 120.5 . .
C31 C30 H30 120.5 . .
C32 C31 C30 120.4(7) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32 C31 119.4(7) . .
C33 C32 H32 120.3 . .
C31 C32 H32 120.3 . .
C32 C33 C28 121.6(6) . .
C32 C33 H33 119.2 . .
C28 C33 H33 119.2 . .
C39 C34 C35 118.0(5) . .
C39 C34 C27 121.0(5) . .
C35 C34 C27 121.0(5) . .
C36 C35 C34 121.7(6) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C37 C36 C35 119.6(6) . .
C37 C36 H36 120.2 . .
C35 C36 H36 120.2 . .
C36 C37 C38 120.1(6) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C39 120.8(6) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C34 C39 C38 119.8(6) . .
C34 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
N2 C40 C41 105.3(4) . .
N2 C40 H40A 110.7 . .
C41 C40 H40A 110.7 . .
N2 C40 H40B 110.7 . .
C41 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C40 C41 C42 105.8(5) . .
C40 C41 H41A 110.6 . .
C42 C41 H41A 110.6 . .
C40 C41 H41B 110.6 . .
C42 C41 H41B 110.6 . .
H41A C41 H41B 108.7 . .
C41 C42 C43 105.7(5) . .
C41 C42 H42A 110.6 . .
C43 C42 H42A 110.6 . .
C41 C42 H42B 110.6 . .
C43 C42 H42B 110.6 . .
H42A C42 H42B 108.7 . .
N2 C43 C42 102.8(4) . .
N2 C43 C27 111.1(4) . 3_567
C42 C43 C27 114.1(5) . 3_567
N2 C43 H43 109.6 . .
C42 C43 H43 109.6 . .
C27 C43 H43 109.6 3_567 .
C1 N1 C18 113.0(4) . .
C1 N1 C4 108.8(5) . .
C18 N1 C4 117.0(4) . .
C43 N2 C26 114.0(4) . 3_567
C43 N2 C40 104.7(4) . .
C26 N2 C40 111.0(4) 3_567 .
C43 N2 Zr1 108.1(3) . .
C26 N2 Zr1 101.0(3) 3_567 .
C40 N2 Zr1 118.5(3) . .
C24 O1 Zr1 136.1(3) . .
C27 O2 Zr1 129.7(3) . .
O2 Zr1 O2 103.2(2) . 3_567
O2 Zr1 O1 94.13(13) . 3_567
O2 Zr1 O1 145.67(12) 3_567 3_567
O2 Zr1 O1 145.67(12) . .
O2 Zr1 O1 94.13(13) 3_567 .
O1 Zr1 O1 87.49(18) 3_567 .
O2 Zr1 N2 72.43(12) . 3_567
O2 Zr1 N2 99.97(13) 3_567 3_567
O1 Zr1 N2 113.56(13) 3_567 3_567
O1 Zr1 N2 75.53(13) . 3_567
O2 Zr1 N2 99.96(13) . .
O2 Zr1 N2 72.42(12) 3_567 .
O1 Zr1 N2 75.53(13) 3_567 .
O1 Zr1 N2 113.56(13) . .
N2 Zr1 N2 168.1(2) 3_567 .
C5 O3 H1O 104(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C12 C13 1.3900 .
C12 C17 1.3900 .
C12 C5 1.546(7) .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 C16 1.3900 .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C1 N1 1.458(7) .
C1 C2 1.466(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.507(10) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.542(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N1 1.480(7) .
C4 C5 1.549(7) .
C4 H4 1.0000 .
C5 O3 1.422(7) .
C5 C6 1.512(8) .
C6 C11 1.389(8) .
C6 C7 1.396(8) .
C7 C8 1.381(8) .
C7 H7 0.9500 .
C8 C9 1.365(9) .
C8 H8 0.9500 .
C9 C10 1.364(9) .
C9 H9 0.9500 .
C10 C11 1.363(8) .
C10 H10 0.9500 .
C11 H11 0.9500 .
C18 N1 1.461(7) .
C18 C19 1.515(9) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.396(8) .
C19 C24 1.400(7) .
C20 C21 1.378(8) .
C20 H20 0.9500 .
C21 C22 1.390(8) .
C21 C25 1.508(9) .
C22 C23 1.373(8) .
C22 H22 0.9500 .
C23 C24 1.408(7) .
C23 C26 1.507(7) .
C24 O1 1.342(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 N2 1.486(7) 3_567
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 O2 1.414(6) .
C27 C34 1.525(8) .
C27 C43 1.537(8) 3_567
C27 C28 1.545(8) .
C28 C33 1.379(8) .
C28 C29 1.388(8) .
C29 C30 1.374(9) .
C29 H29 0.9500 .
C30 C31 1.391(11) .
C30 H30 0.9500 .
C31 C32 1.383(11) .
C31 H31 0.9500 .
C32 C33 1.363(9) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C39 1.372(8) .
C34 C35 1.394(7) .
C35 C36 1.381(8) .
C35 H35 0.9500 .
C36 C37 1.350(9) .
C36 H36 0.9500 .
C37 C38 1.371(9) .
C37 H37 0.9500 .
C38 C39 1.397(9) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 N2 1.501(6) .
C40 C41 1.511(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.523(8) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.530(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 N2 1.480(7) .
C43 C27 1.537(8) 3_567
C43 H43 1.0000 .
N2 C26 1.486(7) 3_567
N2 Zr1 2.384(4) .
O1 Zr1 2.033(3) .
O2 Zr1 1.995(3) .
Zr1 O2 1.995(3) 3_567
Zr1 O1 2.033(3) 3_567
Zr1 N2 2.384(4) 3_567
O3 H1O 0.65(7) .
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_4
C17 C12 C13 C14 0.0 . .
C5 C12 C13 C14 178.8(4) . .
C12 C13 C14 C15 0.0 . .
C13 C14 C15 C16 0.0 . .
C14 C15 C16 C17 0.0 . .
C15 C16 C17 C12 0.0 . .
C13 C12 C17 C16 0.0 . .
C5 C12 C17 C16 -178.8(4) . .
N1 C1 C2 C3 29.4(8) . .
C1 C2 C3 C4 -21.0(8) . .
C2 C3 C4 N1 4.9(6) . .
C2 C3 C4 C5 -112.8(6) . .
C13 C12 C5 O3 178.6(3) . .
C17 C12 C5 O3 -2.6(5) . .
C13 C12 C5 C6 -64.7(5) . .
C17 C12 C5 C6 114.1(4) . .
C13 C12 C5 C4 60.3(5) . .
C17 C12 C5 C4 -120.9(4) . .
N1 C4 C5 O3 -51.0(6) . .
C3 C4 C5 O3 65.5(6) . .
N1 C4 C5 C6 -168.8(4) . .
C3 C4 C5 C6 -52.3(6) . .
N1 C4 C5 C12 70.0(5) . .
C3 C4 C5 C12 -173.6(5) . .
O3 C5 C6 C11 -156.1(5) . .
C12 C5 C6 C11 84.9(6) . .
C4 C5 C6 C11 -38.9(7) . .
O3 C5 C6 C7 29.5(7) . .
C12 C5 C6 C7 -89.4(6) . .
C4 C5 C6 C7 146.7(5) . .
C11 C6 C7 C8 0.5(8) . .
C5 C6 C7 C8 175.2(5) . .
C6 C7 C8 C9 -1.5(9) . .
C7 C8 C9 C10 1.4(9) . .
C8 C9 C10 C11 -0.3(9) . .
C9 C10 C11 C6 -0.7(9) . .
C7 C6 C11 C10 0.6(8) . .
C5 C6 C11 C10 -173.9(5) . .
N1 C18 C19 C20 76.7(7) . .
N1 C18 C19 C24 -105.0(6) . .
C24 C19 C20 C21 -1.6(10) . .
C18 C19 C20 C21 176.7(7) . .
C19 C20 C21 C22 -1.8(11) . .
C19 C20 C21 C25 -179.7(8) . .
C20 C21 C22 C23 2.0(10) . .
C25 C21 C22 C23 179.9(7) . .
C21 C22 C23 C24 1.2(9) . .
C21 C22 C23 C26 -177.6(6) . .
C20 C19 C24 O1 -178.4(5) . .
C18 C19 C24 O1 3.2(7) . .
C20 C19 C24 C23 4.9(8) . .
C18 C19 C24 C23 -173.5(5) . .
C22 C23 C24 O1 178.5(5) . .
C26 C23 C24 O1 -2.6(7) . .
C22 C23 C24 C19 -4.7(8) . .
C26 C23 C24 C19 174.1(4) . .
C22 C23 C26 N2 138.6(5) . 3_567
C24 C23 C26 N2 -40.3(6) . 3_567
O2 C27 C28 C33 159.6(5) . .
C34 C27 C28 C33 -79.7(6) . .
C43 C27 C28 C33 42.0(7) 3_567 .
O2 C27 C28 C29 -21.9(7) . .
C34 C27 C28 C29 98.9(6) . .
C43 C27 C28 C29 -139.4(5) 3_567 .
C33 C28 C29 C30 1.1(9) . .
C27 C28 C29 C30 -177.5(6) . .
C28 C29 C30 C31 -1.7(10) . .
C29 C30 C31 C32 1.2(12) . .
C30 C31 C32 C33 -0.2(12) . .
C31 C32 C33 C28 -0.4(11) . .
C29 C28 C33 C32 -0.1(9) . .
C27 C28 C33 C32 178.5(6) . .
O2 C27 C34 C39 10.0(7) . .
C43 C27 C34 C39 125.2(6) 3_567 .
C28 C27 C34 C39 -110.2(6) . .
O2 C27 C34 C35 -168.7(5) . .
C43 C27 C34 C35 -53.4(7) 3_567 .
C28 C27 C34 C35 71.1(6) . .
C39 C34 C35 C36 -1.0(9) . .
C27 C34 C35 C36 177.7(6) . .
C34 C35 C36 C37 2.1(10) . .
C35 C36 C37 C38 -2.3(11) . .
C36 C37 C38 C39 1.5(11) . .
C35 C34 C39 C38 0.1(9) . .
C27 C34 C39 C38 -178.6(6) . .
C37 C38 C39 C34 -0.3(10) . .
N2 C40 C41 C42 14.6(6) . .
C40 C41 C42 C43 9.8(6) . .
C41 C42 C43 N2 -30.7(5) . .
C41 C42 C43 C27 -151.1(5) . 3_567
C2 C1 N1 C18 -158.2(6) . .
C2 C1 N1 C4 -26.6(7) . .
C19 C18 N1 C1 50.7(7) . .
C19 C18 N1 C4 -76.7(6) . .
C3 C4 N1 C1 13.1(6) . .
C5 C4 N1 C1 134.9(5) . .
C3 C4 N1 C18 142.5(5) . .
C5 C4 N1 C18 -95.6(5) . .
C42 C43 N2 C26 161.6(4) . 3_567
C27 C43 N2 C26 -76.0(5) 3_567 3_567
C42 C43 N2 C40 40.1(5) . .
C27 C43 N2 C40 162.5(5) 3_567 .
C42 C43 N2 Zr1 -87.0(4) . .
C27 C43 N2 Zr1 35.4(5) 3_567 .
C41 C40 N2 C43 -34.5(5) . .
C41 C40 N2 C26 -158.0(4) . 3_567
C41 C40 N2 Zr1 85.9(5) . .
C19 C24 O1 Zr1 169.9(3) . .
C23 C24 O1 Zr1 -13.3(7) . .
C34 C27 O2 Zr1 146.6(3) . .
C43 C27 O2 Zr1 28.6(6) 3_567 .
C28 C27 O2 Zr1 -94.6(4) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.113 -0.002 -0.001 2389 412 ' '
