#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:59:42 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704354.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_7704354
loop_
_publ_author_name
'Normand, Adrien T.'
'Malacea-Kabbara, Raluca'
'Lapenta, Rosita'
'Dajnak, Aymeric'
'Richard, Philippe'
'Cattey, Hélène'
'Bolley, Anaëlle'
'Grassi, Alfonso'
'Milione, Stefano'
'Auffrant, Audrey'
'Dagorne, Samuel'
'Le Gendre, Pierre'
_publ_section_title
;
 Phosphasalen group IV metal complexes: synthesis, characterization and
 ring opening polymerization of lactide.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6989
_journal_page_last               7004
_journal_paper_doi               10.1039/d0dt00972e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C138 H160 N4 O4 P4 Zr2'
_chemical_formula_sum            'C138 H160 N4 O4 P4 Zr2'
_chemical_formula_weight         2245.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.2737(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9665(10)
_cell_length_b                   27.0540(17)
_cell_length_c                   18.9109(12)
_cell_measurement_reflns_used    9563
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.431
_cell_measurement_theta_min      2.781
_cell_volume                     7783.6(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Mo'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            199749
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.692
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0608 before and 0.0551 after correction. The Ratio of minimum to maximum transmission is 0.9358. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         17921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0567
_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)+(0.0925P)²+12.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13604
_reflns_number_total             17921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00972e2.cif
_cod_data_source_block           2cp
_cod_depositor_comments
'Adding full bibliography for 7704346--7704354.cif.'
_cod_database_code               7704354
_shelx_shelxl_version_number     2018/1
_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_max   0.938
_shelx_estimated_absorpt_t_min   0.934
_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 Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C56(H56A,H56B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25),
 C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C34(H34), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.60834(18) 0.47342(10) 0.46545(15) 0.0218(5) Uani 1 1 d . . . . .
H1A H 0.622146 0.494717 0.512032 0.026 Uiso 1 1 calc R . . . .
H1B H 0.654122 0.447480 0.481063 0.026 Uiso 1 1 calc R . . . .
C2 C 0.52023(18) 0.44883(11) 0.44314(17) 0.0269(6) Uani 1 1 d . . . . .
H2A H 0.498933 0.434326 0.389775 0.032 Uiso 1 1 calc R . . . .
H2B H 0.477174 0.474128 0.441247 0.032 Uiso 1 1 calc R . . . .
C3 C 0.52529(18) 0.40844(10) 0.50107(16) 0.0228(5) Uani 1 1 d . . . . .
H3A H 0.538140 0.376708 0.482239 0.027 Uiso 1 1 calc R . . . .
H3B H 0.575390 0.415817 0.552664 0.027 Uiso 1 1 calc R . . . .
C4 C 0.70728(18) 0.65699(10) 0.45418(16) 0.0222(5) Uani 1 1 d . . . . .
C5 C 0.68717(18) 0.67350(10) 0.51474(16) 0.0236(5) Uani 1 1 d . . . . .
C6 C 0.71315(19) 0.71996(10) 0.54914(17) 0.0269(6) Uani 1 1 d . . . . .
H6 H 0.698870 0.730063 0.590186 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7596(2) 0.75136(11) 0.52376(18) 0.0302(6) Uani 1 1 d . . . . .
C8 C 0.7836(2) 0.73370(11) 0.46665(17) 0.0292(6) Uani 1 1 d . . . . .
H8 H 0.817624 0.754715 0.450705 0.035 Uiso 1 1 calc R . . . .
C9 C 0.76079(19) 0.68727(10) 0.43152(17) 0.0257(6) Uani 1 1 d . . . . .
C10 C 0.79504(19) 0.66871(11) 0.37315(17) 0.0275(6) Uani 1 1 d . . . . .
C11 C 0.7190(2) 0.65995(12) 0.29208(17) 0.0308(6) Uani 1 1 d . . . . .
H11A H 0.676320 0.637532 0.296970 0.046 Uiso 1 1 calc GR . . . .
H11B H 0.741377 0.645156 0.257209 0.046 Uiso 1 1 calc GR . . . .
H11C H 0.690437 0.691515 0.269893 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.8450(2) 0.62036(13) 0.4045(2) 0.0386(7) Uani 1 1 d . . . . .
H12A H 0.804755 0.595232 0.407038 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.892761 0.625795 0.457382 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.869632 0.609054 0.369194 0.058 Uiso 1 1 calc GR . . . .
C13 C 0.8574(2) 0.70609(14) 0.3634(2) 0.0430(8) Uani 1 1 d . . . . .
H13A H 0.907508 0.712175 0.414669 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.826046 0.737172 0.342471 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.878650 0.692825 0.326682 0.065 Uiso 1 1 calc GR . . . .
C14 C 0.7844(3) 0.80437(12) 0.5556(2) 0.0410(8) Uani 1 1 d . . . . .
C15 C 0.7546(4) 0.81705(15) 0.6178(3) 0.0625(12) Uani 1 1 d . . . . .
H15A H 0.690592 0.813448 0.595606 0.094 Uiso 1 1 calc GR . . . .
H15B H 0.770953 0.851233 0.635262 0.094 Uiso 1 1 calc GR . . . .
H15C H 0.782783 0.794679 0.662873 0.094 Uiso 1 1 calc GR . . . .
C16 C 0.7374(4) 0.84121(14) 0.4855(3) 0.0605(12) Uani 1 1 d . . . . .
H16A H 0.673606 0.837432 0.464500 0.091 Uiso 1 1 calc GR . . . .
H16B H 0.755272 0.834088 0.443811 0.091 Uiso 1 1 calc GR . . . .
H16C H 0.754033 0.875171 0.504196 0.091 Uiso 1 1 calc GR . . . .
C17 C 0.8819(3) 0.81296(18) 0.5879(3) 0.0727(14) Uani 1 1 d . . . . .
H17A H 0.913212 0.790994 0.632943 0.109 Uiso 1 1 calc GR . . . .
H17B H 0.895339 0.847429 0.604957 0.109 Uiso 1 1 calc GR . . . .
H17C H 0.900683 0.806054 0.546753 0.109 Uiso 1 1 calc GR . . . .
C18 C 0.6086(2) 0.66237(10) 0.61981(18) 0.0285(6) Uani 1 1 d . . . . .
C19 C 0.5448(2) 0.69933(11) 0.5876(2) 0.0349(7) Uani 1 1 d . . . . .
H19 H 0.514475 0.703256 0.531962 0.042 Uiso 1 1 calc R . . . .
C20 C 0.5258(3) 0.73031(13) 0.6366(3) 0.0482(10) Uani 1 1 d . . . . .
H20 H 0.482356 0.755337 0.614765 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5706(3) 0.72438(16) 0.7171(3) 0.0608(12) Uani 1 1 d . . . . .
H21 H 0.558337 0.745954 0.750693 0.073 Uiso 1 1 calc R . . . .
C22 C 0.6319(3) 0.68821(18) 0.7495(2) 0.0573(11) Uani 1 1 d . . . . .
H22 H 0.661009 0.684361 0.805205 0.069 Uiso 1 1 calc R . . . .
C23 C 0.6525(2) 0.65665(14) 0.70142(19) 0.0409(8) Uani 1 1 d . . . . .
H23 H 0.695766 0.631643 0.724110 0.049 Uiso 1 1 calc R . . . .
C24 C 0.73130(19) 0.59098(11) 0.61696(16) 0.0264(6) Uani 1 1 d . . . . .
C25 C 0.7191(2) 0.54807(12) 0.65059(19) 0.0352(7) Uani 1 1 d . . . . .
H25 H 0.661137 0.536192 0.635444 0.042 Uiso 1 1 calc R . . . .
C26 C 0.7895(2) 0.52223(14) 0.7057(2) 0.0449(9) Uani 1 1 d . . . . .
H26 H 0.779812 0.492421 0.727244 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8742(2) 0.53959(16) 0.7297(2) 0.0519(10) Uani 1 1 d . . . . .
H27 H 0.922814 0.522191 0.768412 0.062 Uiso 1 1 calc R . . . .
C28 C 0.8874(2) 0.58233(15) 0.6968(3) 0.0548(11) Uani 1 1 d . . . . .
H28 H 0.945419 0.594347 0.713015 0.066 Uiso 1 1 calc R . . . .
C29 C 0.8167(2) 0.60812(14) 0.6403(2) 0.0436(8) Uani 1 1 d . . . . .
H29 H 0.826634 0.637380 0.617634 0.052 Uiso 1 1 calc R . . . .
C30 C 0.61334(18) 0.54508(9) 0.23861(15) 0.0211(5) Uani 1 1 d . . . . .
C31 C 0.68094(18) 0.51293(10) 0.28808(15) 0.0214(5) Uani 1 1 d . . . . .
C32 C 0.74581(18) 0.49703(10) 0.26664(15) 0.0226(5) Uani 1 1 d . . . . .
H32 H 0.791895 0.476441 0.301722 0.027 Uiso 1 1 calc R . . . .
C33 C 0.74445(18) 0.51055(11) 0.19564(16) 0.0243(6) Uani 1 1 d . . . . .
C34 C 0.67216(19) 0.53852(10) 0.14429(16) 0.0249(6) Uani 1 1 d . . . . .
H34 H 0.668253 0.546143 0.093800 0.030 Uiso 1 1 calc R . . . .
C35 C 0.60567(18) 0.55593(9) 0.16191(15) 0.0214(5) Uani 1 1 d . . . . .
C36 C 0.52587(19) 0.58343(10) 0.10025(16) 0.0242(6) Uani 1 1 d . . . . .
C37 C 0.5229(2) 0.63694(11) 0.12568(17) 0.0300(6) Uani 1 1 d . . . . .
H37A H 0.521984 0.637123 0.177122 0.045 Uiso 1 1 calc GR . . . .
H37B H 0.469880 0.653179 0.086596 0.045 Uiso 1 1 calc GR . . . .
H37C H 0.575024 0.654711 0.129576 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.4417(2) 0.55632(12) 0.08899(17) 0.0305(6) Uani 1 1 d . . . . .
H38A H 0.438589 0.554747 0.139486 0.046 Uiso 1 1 calc GR . . . .
H38B H 0.442246 0.522725 0.069846 0.046 Uiso 1 1 calc GR . . . .
H38C H 0.390364 0.574176 0.050451 0.046 Uiso 1 1 calc GR . . . .
C39 C 0.5268(2) 0.58484(12) 0.01916(17) 0.0321(7) Uani 1 1 d . . . . .
H39A H 0.526336 0.550998 0.000506 0.048 Uiso 1 1 calc GR . . . .
H39B H 0.579837 0.601906 0.023937 0.048 Uiso 1 1 calc GR . . . .
H39C H 0.474656 0.602510 -0.018556 0.048 Uiso 1 1 calc GR . . . .
C40 C 0.81444(19) 0.49364(12) 0.17046(17) 0.0309(6) Uani 1 1 d . . . . .
C41 C 0.8563(3) 0.53836(15) 0.1517(3) 0.0522(10) Uani 1 1 d . . . . .
H41A H 0.886102 0.558539 0.199309 0.078 Uiso 1 1 calc GR . . . .
H41B H 0.810646 0.558099 0.110384 0.078 Uiso 1 1 calc GR . . . .
H41C H 0.899123 0.527241 0.133439 0.078 Uiso 1 1 calc GR . . . .
C42 C 0.7709(2) 0.46061(16) 0.0977(2) 0.0482(9) Uani 1 1 d . . . . .
H42A H 0.744047 0.432007 0.110380 0.072 Uiso 1 1 calc GR . . . .
H42B H 0.815250 0.449244 0.081457 0.072 Uiso 1 1 calc GR . . . .
H42C H 0.725451 0.479421 0.054658 0.072 Uiso 1 1 calc GR . . . .
C43 C 0.8868(2) 0.46300(17) 0.2344(2) 0.0490(9) Uani 1 1 d . . . . .
H43A H 0.860917 0.433318 0.245299 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.915361 0.482735 0.282574 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.930353 0.453316 0.216108 0.073 Uiso 1 1 calc GR . . . .
C44 C 0.78810(19) 0.47210(11) 0.44283(16) 0.0265(6) Uani 1 1 d . . . . .
C45 C 0.8218(2) 0.50729(12) 0.50242(17) 0.0315(6) Uani 1 1 d . . . . .
H45 H 0.784874 0.532833 0.505253 0.038 Uiso 1 1 calc R . . . .
C46 C 0.9093(2) 0.50515(16) 0.5578(2) 0.0462(9) Uani 1 1 d . . . . .
H46 H 0.932217 0.529531 0.598003 0.055 Uiso 1 1 calc R . . . .
C47 C 0.9634(2) 0.46778(17) 0.5548(2) 0.0528(10) Uani 1 1 d . . . . .
H47 H 1.023063 0.466203 0.593114 0.063 Uiso 1 1 calc R . . . .
C48 C 0.9298(2) 0.43280(16) 0.4958(3) 0.0508(10) Uani 1 1 d . . . . .
H48 H 0.966834 0.407105 0.493621 0.061 Uiso 1 1 calc R . . . .
C49 C 0.8428(2) 0.43462(13) 0.4395(2) 0.0357(7) Uani 1 1 d . . . . .
H49 H 0.820499 0.410442 0.398986 0.043 Uiso 1 1 calc R . . . .
C50 C 0.6430(2) 0.41783(10) 0.32775(18) 0.0273(6) Uani 1 1 d . . . . .
C51 C 0.5960(2) 0.41128(12) 0.2467(2) 0.0378(7) Uani 1 1 d . . . . .
H51 H 0.579200 0.439191 0.212709 0.045 Uiso 1 1 calc R . . . .
C52 C 0.5736(3) 0.36408(14) 0.2154(2) 0.0541(10) Uani 1 1 d . . . . .
H52 H 0.541584 0.359631 0.159980 0.065 Uiso 1 1 calc R . . . .
C53 C 0.5983(3) 0.32345(14) 0.2652(3) 0.0580(11) Uani 1 1 d . . . . .
H53 H 0.585212 0.291104 0.243537 0.070 Uiso 1 1 calc R . . . .
C54 C 0.6415(3) 0.32947(13) 0.3459(3) 0.0497(9) Uani 1 1 d . . . . .
H54 H 0.655537 0.301465 0.379619 0.060 Uiso 1 1 calc R . . . .
C55 C 0.6643(2) 0.37638(12) 0.3777(2) 0.0371(7) Uani 1 1 d . . . . .
H55 H 0.694426 0.380582 0.433297 0.044 Uiso 1 1 calc R . . . .
C56 C 0.49502(19) 0.65894(10) 0.31015(16) 0.0249(6) Uani 1 1 d . . . . .
H56A H 0.540353 0.674735 0.298158 0.030 Uiso 1 1 calc R . . . .
H56B H 0.444263 0.652032 0.258763 0.030 Uiso 1 1 calc R . . . .
C57 C 0.4656(2) 0.69695(11) 0.34890(18) 0.0330(7) Uani 1 1 d . . . . .
C58 C 0.3821(3) 0.69456(13) 0.3477(2) 0.0462(9) Uani 1 1 d . . . . .
H58 H 0.344306 0.667725 0.321413 0.055 Uiso 1 1 calc R . . . .
C59 C 0.3532(3) 0.73019(15) 0.3836(3) 0.0561(10) Uani 1 1 d . . . . .
H59 H 0.296302 0.727581 0.381294 0.067 Uiso 1 1 calc R . . . .
C60 C 0.4074(3) 0.76977(14) 0.4231(2) 0.0532(10) Uani 1 1 d . . . . .
H60 H 0.387672 0.794467 0.447263 0.064 Uiso 1 1 calc R . . . .
C61 C 0.4896(3) 0.77240(12) 0.4264(2) 0.0450(9) Uani 1 1 d . . . . .
H61 H 0.527241 0.798966 0.454010 0.054 Uiso 1 1 calc R . . . .
C62 C 0.5191(2) 0.73716(11) 0.39035(19) 0.0363(7) Uani 1 1 d . . . . .
H62 H 0.576445 0.740172 0.393645 0.044 Uiso 1 1 calc R . . . .
C63 C 0.40830(19) 0.55445(10) 0.32092(16) 0.0251(6) Uani 1 1 d . . . . .
H63A H 0.407097 0.530621 0.360163 0.030 Uiso 1 1 calc R . . . .
H63B H 0.372906 0.583337 0.321746 0.030 Uiso 1 1 calc R . . . .
C64 C 0.3611(2) 0.53092(12) 0.24202(18) 0.0327(7) Uani 1 1 d . . . . .
C65 C 0.2916(2) 0.55376(15) 0.1797(2) 0.0449(8) Uani 1 1 d . . . . .
H65 H 0.274786 0.586196 0.186770 0.054 Uiso 1 1 calc R . . . .
C66 C 0.2459(3) 0.53042(18) 0.1074(2) 0.0556(10) Uani 1 1 d . . . . .
H66 H 0.198136 0.546895 0.066212 0.067 Uiso 1 1 calc R . . . .
C67 C 0.2691(3) 0.48380(17) 0.0949(2) 0.0570(11) Uani 1 1 d . . . . .
H67 H 0.237085 0.467628 0.045806 0.068 Uiso 1 1 calc R . . . .
C68 C 0.3407(3) 0.46047(15) 0.1558(2) 0.0507(10) Uani 1 1 d . . . . .
H68 H 0.358382 0.428482 0.147749 0.061 Uiso 1 1 calc R . . . .
C69 C 0.3849(2) 0.48361(12) 0.22644(19) 0.0379(7) Uani 1 1 d . . . . .
H69 H 0.433712 0.467315 0.266796 0.045 Uiso 1 1 calc R . . . .
N1 N 0.55540(15) 0.59816(8) 0.48651(13) 0.0198(4) Uani 1 1 d . . . . .
N2 N 0.61304(15) 0.50408(8) 0.40167(12) 0.0199(4) Uani 1 1 d . . . . .
O1 O 0.67693(12) 0.61306(7) 0.42218(11) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.55912(12) 0.56426(7) 0.26461(11) 0.0212(4) Uani 1 1 d . . . . .
P1 P 0.63816(5) 0.62840(2) 0.55295(4) 0.02113(15) Uani 1 1 d . . . . .
P2 P 0.67562(4) 0.47937(2) 0.36735(4) 0.01915(14) Uani 1 1 d . . . . .
Zr Zr 0.55232(2) 0.58135(2) 0.36667(2) 0.01863(8) Uani 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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
N2 C1 H1A 108.6 . . ?
N2 C1 H1B 108.6 . . ?
N2 C1 C2 114.7(2) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C1 C2 C3 112.3(2) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
N1 C3 C2 115.7(2) 3_666 . ?
N1 C3 H3A 108.4 3_666 . ?
N1 C3 H3B 108.4 3_666 . ?
C5 C4 C9 118.7(2) . . ?
O1 C4 C5 118.0(2) . . ?
O1 C4 C9 123.2(2) . . ?
C4 C5 P1 115.7(2) . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 P1 122.1(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 117.7(3) . . ?
C6 C7 C14 122.4(3) . . ?
C8 C7 C14 119.9(3) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.3(3) . . ?
C9 C8 H8 117.9 . . ?
C4 C9 C10 121.4(2) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C10 121.5(2) . . ?
C11 C10 C9 110.6(2) . . ?
C11 C10 C12 109.5(3) . . ?
C11 C10 C13 107.7(3) . . ?
C12 C10 C9 108.7(2) . . ?
C12 C10 C13 108.5(3) . . ?
C13 C10 C9 111.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 C16 108.2(3) . . ?
C15 C14 C7 112.8(3) . . ?
C15 C14 C16 107.1(3) . . ?
C17 C14 C7 111.3(3) . . ?
C17 C14 C15 109.7(4) . . ?
C17 C14 C16 107.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 117.4(2) . . ?
C23 C18 C19 119.5(3) . . ?
C23 C18 P1 122.8(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 119.2(4) . . ?
C18 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 P1 120.8(2) . . ?
C29 C24 P1 120.1(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.3(3) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.8(3) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C35 118.8(2) . . ?
O2 C30 C31 119.2(2) . . ?
O2 C30 C35 122.0(2) . . ?
C30 C31 P2 122.7(2) . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 P2 115.1(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 116.7(2) . . ?
C32 C33 C40 122.8(3) . . ?
C34 C33 C40 120.5(2) . . ?
C33 C34 H34 117.6 . . ?
C35 C34 C33 124.7(2) . . ?
C35 C34 H34 117.6 . . ?
C30 C35 C36 121.7(2) . . ?
C34 C35 C30 117.0(2) . . ?
C34 C35 C36 121.2(2) . . ?
C35 C36 C37 111.1(2) . . ?
C35 C36 C38 109.2(2) . . ?
C35 C36 C39 112.0(2) . . ?
C37 C36 C38 109.7(2) . . ?
C37 C36 C39 107.7(2) . . ?
C38 C36 C39 107.0(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C33 109.9(3) . . ?
C41 C40 C42 110.2(3) . . ?
C41 C40 C43 108.7(3) . . ?
C42 C40 C33 108.8(3) . . ?
C42 C40 C43 107.1(3) . . ?
C43 C40 C33 112.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 119.4(3) . . ?
C45 C44 P2 118.3(2) . . ?
C49 C44 P2 122.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.1(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.4(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(4) . . ?
C49 C48 H48 119.5 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.7(3) . . ?
C48 C49 H49 120.2 . . ?
C51 C50 C55 119.4(3) . . ?
C51 C50 P2 119.6(2) . . ?
C55 C50 P2 121.0(2) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.7(4) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.6 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(4) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
H56A C56 H56B 106.4 . . ?
C57 C56 H56A 106.3 . . ?
C57 C56 H56B 106.3 . . ?
C57 C56 Zr 123.93(18) . . ?
Zr C56 H56A 106.3 . . ?
Zr C56 H56B 106.3 . . ?
C58 C57 C56 121.3(3) . . ?
C58 C57 C62 116.1(3) . . ?
C62 C57 C56 122.6(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 C57 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.3(4) . . ?
C60 C59 H59 119.8 . . ?
C59 C60 H60 120.6 . . ?
C61 C60 C59 118.7(3) . . ?
C61 C60 H60 120.6 . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.6(4) . . ?
C62 C61 H61 119.2 . . ?
C57 C62 H62 119.4 . . ?
C61 C62 C57 121.2(3) . . ?
C61 C62 H62 119.4 . . ?
H63A C63 H63B 106.8 . . ?
C64 C63 H63A 107.0 . . ?
C64 C63 H63B 107.0 . . ?
C64 C63 Zr 121.25(19) . . ?
Zr C63 H63A 107.0 . . ?
Zr C63 H63B 107.0 . . ?
C65 C64 C63 122.5(3) . . ?
C65 C64 C69 116.1(3) . . ?
C69 C64 C63 121.3(3) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.8(4) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 118.9(4) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 H68 120.0 . . ?
C69 C68 C67 120.0(4) . . ?
C69 C68 H68 120.0 . . ?
C64 C69 H69 118.8 . . ?
C68 C69 C64 122.5(4) . . ?
C68 C69 H69 118.8 . . ?
C3 N1 P1 118.29(17) 3_666 . ?
C3 N1 Zr 120.62(16) 3_666 . ?
P1 N1 Zr 119.81(11) . . ?
C1 N2 P2 111.98(17) . . ?
C1 N2 Zr 124.11(16) . . ?
P2 N2 Zr 123.54(11) . . ?
C4 O1 Zr 134.38(17) . . ?
C30 O2 Zr 141.24(17) . . ?
C5 P1 C18 104.93(13) . . ?
C5 P1 C24 103.03(13) . . ?
C18 P1 C24 104.28(14) . . ?
N1 P1 C5 115.12(12) . . ?
N1 P1 C18 112.57(13) . . ?
N1 P1 C24 115.64(13) . . ?
C31 P2 C44 106.74(13) . . ?
C31 P2 C50 103.88(13) . . ?
C50 P2 C44 104.35(14) . . ?
N2 P2 C31 114.39(12) . . ?
N2 P2 C44 112.20(12) . . ?
N2 P2 C50 114.36(12) . . ?
C63 Zr C56 87.45(10) . . ?
N1 Zr C56 95.50(9) . . ?
N1 Zr C63 89.44(9) . . ?
N1 Zr N2 94.87(8) . . ?
N2 Zr C56 169.38(8) . . ?
N2 Zr C63 94.93(9) . . ?
O1 Zr C56 89.12(9) . . ?
O1 Zr C63 169.63(8) . . ?
O1 Zr N1 81.15(7) . . ?
O1 Zr N2 90.23(8) . . ?
O2 Zr C56 87.56(8) . . ?
O2 Zr C63 93.87(9) . . ?
O2 Zr N1 175.59(8) . . ?
O2 Zr N2 81.96(7) . . ?
O2 Zr O1 95.76(7) . . ?
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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(4) . ?
C1 N2 1.495(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.523(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N1 1.499(3) 3_666 ?
C4 C5 1.405(4) . ?
C4 C9 1.422(4) . ?
C4 O1 1.330(3) . ?
C5 C6 1.394(4) . ?
C5 P1 1.798(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(4) . ?
C7 C8 1.396(4) . ?
C7 C14 1.540(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(4) . ?
C9 C10 1.541(4) . ?
C10 C11 1.523(4) . ?
C10 C12 1.529(4) . ?
C10 C13 1.533(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.511(5) . ?
C14 C16 1.566(6) . ?
C14 C17 1.506(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(5) . ?
C18 C23 1.394(4) . ?
C18 P1 1.805(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 C29 1.394(4) . ?
C24 P1 1.815(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.413(4) . ?
C30 C35 1.428(3) . ?
C30 O2 1.326(3) . ?
C31 C32 1.399(4) . ?
C31 P2 1.789(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(4) . ?
C33 C34 1.402(4) . ?
C33 C40 1.532(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(4) . ?
C35 C36 1.533(4) . ?
C36 C37 1.533(4) . ?
C36 C38 1.535(4) . ?
C36 C39 1.541(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.522(5) . ?
C40 C42 1.529(5) . ?
C40 C43 1.530(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.390(4) . ?
C44 C49 1.394(4) . ?
C44 P2 1.818(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(4) . ?
C50 C55 1.407(4) . ?
C50 P2 1.809(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.472(4) . ?
C56 Zr 2.361(3) . ?
C57 C58 1.409(5) . ?
C57 C62 1.411(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.370(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(5) . ?
C62 H62 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.488(4) . ?
C63 Zr 2.319(3) . ?
C64 C65 1.390(5) . ?
C64 C69 1.412(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.390(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.372(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.361(5) . ?
C69 H69 0.9500 . ?
N1 P1 1.630(2) . ?
N1 Zr 2.289(2) . ?
N2 P2 1.614(2) . ?
N2 Zr 2.295(2) . ?
O1 Zr 2.0840(19) . ?
O2 Zr 2.0370(18) . ?
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
C1 C2 C3 N1 147.2(2) . . . 3_666 ?
C1 N2 P2 C31 177.70(17) . . . . ?
C1 N2 P2 C44 -60.5(2) . . . . ?
C1 N2 P2 C50 58.1(2) . . . . ?
C2 C1 N2 P2 -110.4(2) . . . . ?
C2 C1 N2 Zr 76.5(3) . . . . ?
C3 N1 P1 C5 -134.58(19) 3_666 . . . ?
C3 N1 P1 C18 -14.4(2) 3_666 . . . ?
C3 N1 P1 C24 105.3(2) 3_666 . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C4 C5 P1 C18 -173.3(2) . . . . ?
C4 C5 P1 C24 77.8(2) . . . . ?
C4 C5 P1 N1 -49.0(3) . . . . ?
C4 C9 C10 C11 64.9(4) . . . . ?
C4 C9 C10 C12 -55.4(4) . . . . ?
C4 C9 C10 C13 -175.2(3) . . . . ?
C5 C4 C9 C8 -5.5(4) . . . . ?
C5 C4 C9 C10 172.2(3) . . . . ?
C5 C4 O1 Zr 56.8(3) . . . . ?
C5 C6 C7 C8 -3.8(5) . . . . ?
C5 C6 C7 C14 175.7(3) . . . . ?
C6 C5 P1 C18 14.0(3) . . . . ?
C6 C5 P1 C24 -94.8(3) . . . . ?
C6 C5 P1 N1 138.3(2) . . . . ?
C6 C7 C8 C9 2.6(5) . . . . ?
C6 C7 C14 C15 1.4(5) . . . . ?
C6 C7 C14 C16 -117.0(4) . . . . ?
C6 C7 C14 C17 125.1(4) . . . . ?
C7 C8 C9 C4 2.1(5) . . . . ?
C7 C8 C9 C10 -175.6(3) . . . . ?
C8 C7 C14 C15 -179.1(4) . . . . ?
C8 C7 C14 C16 62.5(4) . . . . ?
C8 C7 C14 C17 -55.4(5) . . . . ?
C8 C9 C10 C11 -117.5(3) . . . . ?
C8 C9 C10 C12 122.1(3) . . . . ?
C8 C9 C10 C13 2.4(4) . . . . ?
C9 C4 C5 C6 4.4(4) . . . . ?
C9 C4 C5 P1 -168.2(2) . . . . ?
C9 C4 O1 Zr -125.0(3) . . . . ?
C14 C7 C8 C9 -176.9(3) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C18 C23 C22 -0.2(5) . . . . ?
C19 C18 P1 C5 64.3(3) . . . . ?
C19 C18 P1 C24 172.2(2) . . . . ?
C19 C18 P1 N1 -61.7(3) . . . . ?
C19 C20 C21 C22 -1.2(6) . . . . ?
C20 C21 C22 C23 1.4(6) . . . . ?
C21 C22 C23 C18 -0.7(6) . . . . ?
C23 C18 C19 C20 0.4(5) . . . . ?
C23 C18 P1 C5 -109.1(3) . . . . ?
C23 C18 P1 C24 -1.1(3) . . . . ?
C23 C18 P1 N1 125.0(3) . . . . ?
C24 C25 C26 C27 1.4(6) . . . . ?
C25 C24 C29 C28 -0.5(5) . . . . ?
C25 C24 P1 C5 -172.1(3) . . . . ?
C25 C24 P1 C18 78.5(3) . . . . ?
C25 C24 P1 N1 -45.6(3) . . . . ?
C25 C26 C27 C28 -1.2(7) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C24 0.7(7) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C29 C24 P1 C5 15.4(3) . . . . ?
C29 C24 P1 C18 -93.9(3) . . . . ?
C29 C24 P1 N1 141.9(3) . . . . ?
C30 C31 C32 C33 -2.4(4) . . . . ?
C30 C31 P2 C44 -149.3(2) . . . . ?
C30 C31 P2 C50 100.8(2) . . . . ?
C30 C31 P2 N2 -24.6(3) . . . . ?
C30 C35 C36 C37 66.8(3) . . . . ?
C30 C35 C36 C38 -54.3(3) . . . . ?
C30 C35 C36 C39 -172.6(2) . . . . ?
C31 C30 C35 C34 -7.3(4) . . . . ?
C31 C30 C35 C36 169.9(2) . . . . ?
C31 C30 O2 Zr 24.1(4) . . . . ?
C31 C32 C33 C34 -3.7(4) . . . . ?
C31 C32 C33 C40 -179.9(3) . . . . ?
C32 C31 P2 C44 44.8(2) . . . . ?
C32 C31 P2 C50 -65.1(2) . . . . ?
C32 C31 P2 N2 169.50(19) . . . . ?
C32 C33 C34 C35 4.2(4) . . . . ?
C32 C33 C40 C41 -124.1(3) . . . . ?
C32 C33 C40 C42 115.2(3) . . . . ?
C32 C33 C40 C43 -3.0(4) . . . . ?
C33 C34 C35 C30 1.3(4) . . . . ?
C33 C34 C35 C36 -176.0(3) . . . . ?
C34 C33 C40 C41 59.8(4) . . . . ?
C34 C33 C40 C42 -60.9(4) . . . . ?
C34 C33 C40 C43 -179.1(3) . . . . ?
C34 C35 C36 C37 -116.0(3) . . . . ?
C34 C35 C36 C38 122.9(3) . . . . ?
C34 C35 C36 C39 4.5(4) . . . . ?
C35 C30 C31 C32 8.0(4) . . . . ?
C35 C30 C31 P2 -157.1(2) . . . . ?
C35 C30 O2 Zr -155.9(2) . . . . ?
C40 C33 C34 C35 -179.4(3) . . . . ?
C44 C45 C46 C47 -0.8(5) . . . . ?
C45 C44 C49 C48 0.2(5) . . . . ?
C45 C44 P2 C31 92.7(2) . . . . ?
C45 C44 P2 C50 -157.7(2) . . . . ?
C45 C44 P2 N2 -33.3(3) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C46 C47 C48 C49 0.0(6) . . . . ?
C47 C48 C49 C44 -0.4(5) . . . . ?
C49 C44 C45 C46 0.4(4) . . . . ?
C49 C44 P2 C31 -82.7(3) . . . . ?
C49 C44 P2 C50 26.9(3) . . . . ?
C49 C44 P2 N2 151.2(2) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C50 C55 C54 2.4(5) . . . . ?
C51 C50 P2 C31 -25.6(3) . . . . ?
C51 C50 P2 C44 -137.3(3) . . . . ?
C51 C50 P2 N2 99.7(3) . . . . ?
C51 C52 C53 C54 2.8(7) . . . . ?
C52 C53 C54 C55 -3.0(7) . . . . ?
C53 C54 C55 C50 0.4(6) . . . . ?
C55 C50 C51 C52 -2.6(5) . . . . ?
C55 C50 P2 C31 154.4(2) . . . . ?
C55 C50 P2 C44 42.8(3) . . . . ?
C55 C50 P2 N2 -80.2(3) . . . . ?
C56 C57 C58 C59 -179.7(3) . . . . ?
C56 C57 C62 C61 -179.9(3) . . . . ?
C57 C58 C59 C60 -0.5(6) . . . . ?
C58 C57 C62 C61 -1.0(4) . . . . ?
C58 C59 C60 C61 -0.7(6) . . . . ?
C59 C60 C61 C62 1.1(6) . . . . ?
C60 C61 C62 C57 -0.2(5) . . . . ?
C62 C57 C58 C59 1.3(5) . . . . ?
C63 C64 C65 C66 -177.3(3) . . . . ?
C63 C64 C69 C68 177.4(3) . . . . ?
C64 C65 C66 C67 -0.8(6) . . . . ?
C65 C64 C69 C68 -2.6(5) . . . . ?
C65 C66 C67 C68 -1.2(6) . . . . ?
C66 C67 C68 C69 1.3(6) . . . . ?
C67 C68 C69 C64 0.6(6) . . . . ?
C69 C64 C65 C66 2.6(5) . . . . ?
N2 C1 C2 C3 165.6(2) . . . . ?
O1 C4 C5 C6 -177.2(3) . . . . ?
O1 C4 C5 P1 10.1(3) . . . . ?
O1 C4 C9 C8 176.3(3) . . . . ?
O1 C4 C9 C10 -6.1(4) . . . . ?
O2 C30 C31 C32 -171.9(2) . . . . ?
O2 C30 C31 P2 22.9(3) . . . . ?
O2 C30 C35 C34 172.6(2) . . . . ?
O2 C30 C35 C36 -10.1(4) . . . . ?
P1 C5 C6 C7 172.5(2) . . . . ?
P1 C18 C19 C20 -173.2(2) . . . . ?
P1 C18 C23 C22 173.0(3) . . . . ?
P1 C24 C25 C26 -173.1(3) . . . . ?
P1 C24 C29 C28 172.1(3) . . . . ?
P2 C31 C32 C33 163.9(2) . . . . ?
P2 C44 C45 C46 -175.2(3) . . . . ?
P2 C44 C49 C48 175.6(3) . . . . ?
P2 C50 C51 C52 177.4(3) . . . . ?
P2 C50 C55 C54 -177.7(3) . . . . ?
Zr C56 C57 C58 -80.8(4) . . . . ?
Zr C56 C57 C62 98.1(3) . . . . ?
Zr C63 C64 C65 -110.9(3) . . . . ?
Zr C63 C64 C69 69.2(3) . . . . ?
Zr N1 P1 C5 32.58(18) . . . . ?
Zr N1 P1 C18 152.77(13) . . . . ?
Zr N1 P1 C24 -87.51(15) . . . . ?
Zr N2 P2 C31 -9.11(19) . . . . ?
Zr N2 P2 C44 112.67(15) . . . . ?
Zr N2 P2 C50 -128.74(15) . . . . ?
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 -0.804 -0.763 2666.6 39.0 ?
