#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:59:42 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704353.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_7704353
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         'C64 H78 N2 O4 P2 Zr, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H82 Cl4 N2 O4 P2 Zr'
_chemical_formula_weight         1262.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-31
_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                104.471(3)
_cell_angle_beta                 102.628(3)
_cell_angle_gamma                101.728(3)
_cell_formula_units_Z            2
_cell_length_a                   13.3206(9)
_cell_length_b                   13.3221(8)
_cell_length_c                   22.2555(13)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    115
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.61
_cell_volume                     3589.9(4)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'φ and ω scans''
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            94359
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0830 before and 0.0680 after correction. The Ratio of minimum to maximum transmission is 0.8625. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         16522
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0880
_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)+(0.0825P)²+23.0599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12337
_reflns_number_total             16522
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00972e2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 7704346--7704354.cif.'
_cod_database_code               7704353
_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   0.909
_shelx_estimated_absorpt_t_min   0.909
_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, All C(H,H,H,H,H,H) groups
2. Rigid body (RIGU) restrains
 C7, C7A, C8, C8A, C9, C9A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C7(0.54691) H7(0.54691) C7A(0.45309) H7A(0.45309) C8(0.54691)
 H8A(0.54691) H8B(0.54691) H8C(0.54691) C8A(0.45309) H8AA(0.45309)
 H8AB(0.45309) H8AC(0.45309) C9(0.54691) H9A(0.54691) H9B(0.54691) H9C(0.54691)
 C9A(0.45309) H9AA(0.45309) H9AB(0.45309) H9AC(0.45309) C10(0.63664)
 H10(0.63664) C10A(0.36336) H10A(0.36336) H11A(0.63664) H11B(0.63664)
 H11C(0.63664) H11D(0.36336) H11E(0.36336) H11F(0.36336) H12A(0.63664)
 H12B(0.63664) H12C(0.63664) H12D(0.36336) H12E(0.36336) H12F(0.36336)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C7A(H7A), C10(H10), C10A(H10A)
4.b Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B), C66(H66A,H66B)
4.c Me refined with riding coordinates:
 C11(H11A,H11B,H11C), C11(H11D,H11E,H11F), C12(H12A,H12B,H12C), C12(H12D,H12E,
 H12F)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C15(H15), C17(H17), C28(H28), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38),
  C41(H41), C43(H43), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
4.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
;
_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, -z'
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 0.2654(4) 0.5627(4) 0.6161(2) 0.0183(10) Uani 1 1 d . . . . .
C2 C 0.3493(4) 0.6422(4) 0.6124(2) 0.0187(10) Uani 1 1 d . . . . .
C3 C 0.3392(4) 0.6726(4) 0.5568(3) 0.0225(11) Uani 1 1 d . . . . .
H3 H 0.397033 0.724086 0.553625 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2457(5) 0.6292(5) 0.5052(3) 0.0239(11) Uani 1 1 d . . . . .
H4 H 0.238808 0.653439 0.468165 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1634(5) 0.5505(5) 0.5085(3) 0.0245(11) Uani 1 1 d . . . . .
H5 H 0.100498 0.518868 0.473142 0.029 Uiso 1 1 calc R . . . .
C6 C 0.1726(4) 0.5178(4) 0.5632(3) 0.0215(11) Uani 1 1 d . . . . .
H6 H 0.115370 0.464133 0.565206 0.026 Uiso 1 1 calc R . . . .
C7 C 0.4575(14) 0.7557(12) 0.8612(7) 0.041(3) Uani 0.5469 1 d . U P A 1
H7 H 0.533476 0.800407 0.875419 0.050 Uiso 0.5469 1 calc R . P A 1
C7A C 0.4100(14) 0.7095(16) 0.8638(8) 0.042(4) Uani 0.4531 1 d . U P A 2
H7A H 0.383498 0.647164 0.878952 0.051 Uiso 0.4531 1 calc R . P A 2
C8 C 0.387(3) 0.823(2) 0.8435(10) 0.099(9) Uani 0.5469 1 d . U P A 1
H8A H 0.390436 0.831894 0.801529 0.148 Uiso 0.5469 1 calc GR . P A 1
H8B H 0.411297 0.893677 0.876572 0.148 Uiso 0.5469 1 calc GR . P A 1
H8C H 0.313537 0.787686 0.840757 0.148 Uiso 0.5469 1 calc GR . P A 1
C8A C 0.3188(19) 0.748(2) 0.8437(11) 0.078(8) Uani 0.4531 1 d . U P A 2
H8AA H 0.337475 0.801495 0.821501 0.117 Uiso 0.4531 1 calc GR . P A 2
H8AB H 0.297913 0.782326 0.881673 0.117 Uiso 0.4531 1 calc GR . P A 2
H8AC H 0.259098 0.688003 0.814065 0.117 Uiso 0.4531 1 calc GR . P A 2
C9 C 0.4361(16) 0.7124(13) 0.9146(6) 0.056(4) Uani 0.5469 1 d . U P A 1
H9A H 0.359333 0.678861 0.904571 0.084 Uiso 0.5469 1 calc GR . P A 1
H9B H 0.459690 0.771560 0.955391 0.084 Uiso 0.5469 1 calc GR . P A 1
H9C H 0.475392 0.658621 0.918784 0.084 Uiso 0.5469 1 calc GR . P A 1
C9A C 0.5038(16) 0.7833(16) 0.9170(9) 0.056(5) Uani 0.4531 1 d . U P A 2
H9AA H 0.553497 0.742520 0.930258 0.084 Uiso 0.4531 1 calc GR . P A 2
H9AB H 0.479960 0.816284 0.953934 0.084 Uiso 0.4531 1 calc GR . P A 2
H9AC H 0.540021 0.839767 0.901938 0.084 Uiso 0.4531 1 calc GR . P A 2
C10 C 0.5174(9) 0.3631(8) 0.6513(5) 0.032(2) Uani 0.6366 1 d . . P B 3
H10 H 0.453567 0.309405 0.652075 0.038 Uiso 0.6366 1 calc R . P B 3
C10A C 0.5772(15) 0.4126(14) 0.6498(8) 0.029(4) Uani 0.3634 1 d . . P B 4
H10A H 0.639842 0.467660 0.648880 0.035 Uiso 0.3634 1 calc R . P B 4
C11 C 0.6139(6) 0.3618(6) 0.7015(4) 0.0422(16) Uani 1 1 d . . . . .
H11A H 0.626334 0.290326 0.690371 0.063 Uiso 0.6366 1 calc R . P B 3
H11B H 0.676855 0.415932 0.702634 0.063 Uiso 0.6366 1 calc R . P B 3
H11C H 0.600913 0.378407 0.744153 0.063 Uiso 0.6366 1 calc R . P B 3
H11D H 0.667325 0.325127 0.690798 0.063 Uiso 0.3634 1 calc R . P B 4
H11E H 0.645526 0.418014 0.743504 0.063 Uiso 0.3634 1 calc R . P B 4
H11F H 0.552473 0.309521 0.703772 0.063 Uiso 0.3634 1 calc R . P B 4
C12 C 0.5292(8) 0.3341(7) 0.5848(4) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.541649 0.262614 0.573764 0.087 Uiso 0.6366 1 calc R . P B 3
H12B H 0.463794 0.333314 0.553987 0.087 Uiso 0.6366 1 calc R . P B 3
H12C H 0.589994 0.387383 0.582681 0.087 Uiso 0.6366 1 calc R . P B 3
H12D H 0.581868 0.297679 0.572342 0.087 Uiso 0.3634 1 calc R . P B 4
H12E H 0.466770 0.280786 0.585006 0.087 Uiso 0.3634 1 calc R . P B 4
H12F H 0.507012 0.371643 0.553655 0.087 Uiso 0.3634 1 calc R . P B 4
C13 C 0.3326(5) 0.4332(4) 0.7955(3) 0.0233(11) Uani 1 1 d . . . . .
C14 C 0.2354(5) 0.4580(5) 0.7745(3) 0.0243(11) Uani 1 1 d . . . . .
C15 C 0.1647(5) 0.4666(5) 0.8119(3) 0.0275(12) Uani 1 1 d . . . . .
H15 H 0.100564 0.484845 0.796653 0.033 Uiso 1 1 calc R . . . .
C16 C 0.1879(5) 0.4483(5) 0.8718(3) 0.0275(12) Uani 1 1 d . . . . .
C17 C 0.2782(5) 0.4126(5) 0.8881(3) 0.0268(12) Uani 1 1 d . . . . .
H17 H 0.291202 0.393817 0.927027 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3508(5) 0.4021(5) 0.8527(3) 0.0259(12) Uani 1 1 d . . . . .
C19 C 0.4433(5) 0.3527(5) 0.8705(3) 0.0321(14) Uani 1 1 d . . . . .
C20 C 0.4269(7) 0.2500(6) 0.8144(4) 0.0429(17) Uani 1 1 d . . . . .
H20A H 0.487573 0.219696 0.823550 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.421879 0.268192 0.774045 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.360756 0.197006 0.810152 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.4452(7) 0.3199(7) 0.9325(3) 0.0471(19) Uani 1 1 d . . . . .
H21A H 0.460428 0.384430 0.969494 0.071 Uiso 1 1 calc GR . . . .
H21B H 0.500906 0.282715 0.940204 0.071 Uiso 1 1 calc GR . . . .
H21C H 0.375540 0.271572 0.927220 0.071 Uiso 1 1 calc GR . . . .
C22 C 0.5511(6) 0.4327(6) 0.8828(3) 0.0409(16) Uani 1 1 d . . . . .
H22A H 0.555968 0.448830 0.842781 0.061 Uiso 1 1 calc GR . . . .
H22B H 0.608840 0.401341 0.897326 0.061 Uiso 1 1 calc GR . . . .
H22C H 0.557627 0.499338 0.916342 0.061 Uiso 1 1 calc GR . . . .
C23 C 0.1170(5) 0.4634(6) 0.9173(3) 0.0342(14) Uani 1 1 d . . . . .
C24 C 0.0240(9) 0.5037(11) 0.8910(5) 0.084(4) Uani 1 1 d . . . . .
H24A H 0.050777 0.571055 0.882097 0.125 Uiso 1 1 calc GR . . . .
H24B H -0.016032 0.516705 0.922904 0.125 Uiso 1 1 calc GR . . . .
H24C H -0.023153 0.449623 0.850865 0.125 Uiso 1 1 calc GR . . . .
C25 C 0.0782(8) 0.3585(7) 0.9324(5) 0.059(2) Uani 1 1 d . . . . .
H25A H 0.038328 0.300893 0.891996 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.031631 0.368842 0.960615 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.139963 0.338634 0.954270 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.1861(8) 0.5477(8) 0.9824(4) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.242452 0.519623 1.002779 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.140932 0.562581 1.011057 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.218554 0.614400 0.974591 0.095 Uiso 1 1 calc GR . . . .
C27 C 0.0705(5) 0.4848(5) 0.6785(3) 0.0264(12) Uani 1 1 d . . . . .
C28 C 0.0715(5) 0.5921(5) 0.6918(3) 0.0332(14) Uani 1 1 d . . . . .
H28 H 0.136948 0.646512 0.703526 0.040 Uiso 1 1 calc R . . . .
C29 C -0.0250(6) 0.6194(6) 0.6879(4) 0.0423(16) Uani 1 1 d . . . . .
H29 H -0.025216 0.692847 0.695966 0.051 Uiso 1 1 calc R . . . .
C30 C -0.1188(6) 0.5421(7) 0.6725(3) 0.0438(18) Uani 1 1 d . . . . .
H30 H -0.183800 0.561885 0.669846 0.053 Uiso 1 1 calc R . . . .
C31 C -0.1200(5) 0.4377(7) 0.6611(3) 0.0403(16) Uani 1 1 d . . . . .
H31 H -0.185664 0.384789 0.651842 0.048 Uiso 1 1 calc R . . . .
C32 C -0.0253(5) 0.4058(6) 0.6627(3) 0.0327(13) Uani 1 1 d . . . . .
H32 H -0.026783 0.331786 0.653114 0.039 Uiso 1 1 calc R . . . .
C33 C 0.1775(4) 0.3141(5) 0.6469(3) 0.0243(11) Uani 1 1 d . . . . .
C34 C 0.2195(5) 0.2887(5) 0.5952(3) 0.0293(12) Uani 1 1 d . . . . .
H34 H 0.257318 0.344609 0.582505 0.035 Uiso 1 1 calc R . . . .
C35 C 0.2064(6) 0.1811(5) 0.5617(3) 0.0373(15) Uani 1 1 d . . . . .
H35 H 0.234630 0.164216 0.525895 0.045 Uiso 1 1 calc R . . . .
C36 C 0.1535(6) 0.0997(5) 0.5798(4) 0.0410(16) Uani 1 1 d . . . . .
H36 H 0.144939 0.026771 0.556549 0.049 Uiso 1 1 calc R . . . .
C37 C 0.1124(6) 0.1232(6) 0.6319(4) 0.0461(18) Uani 1 1 d . . . . .
H37 H 0.075323 0.066409 0.644191 0.055 Uiso 1 1 calc R . . . .
C38 C 0.1251(5) 0.2303(5) 0.6665(3) 0.0363(14) Uani 1 1 d . . . . .
H38 H 0.098547 0.246479 0.703070 0.044 Uiso 1 1 calc R . . . .
C39 C 0.6599(4) 0.7676(4) 0.7889(3) 0.0228(11) Uani 1 1 d . . . . .
C40 C 0.6165(4) 0.8395(4) 0.7617(3) 0.0220(11) Uani 1 1 d . . . . .
C41 C 0.6463(5) 0.9499(5) 0.7934(3) 0.0304(13) Uani 1 1 d . . . . .
H41 H 0.614486 0.996098 0.774050 0.036 Uiso 1 1 calc R . . . .
C42 C 0.7221(5) 0.9924(5) 0.8532(3) 0.0326(14) Uani 1 1 d . . . . .
C43 C 0.7712(5) 0.9225(5) 0.8767(3) 0.0316(13) Uani 1 1 d . . . . .
H43 H 0.826820 0.952151 0.916305 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7452(4) 0.8112(5) 0.8466(3) 0.0239(11) Uani 1 1 d . . . . .
C45 C 0.8085(5) 0.7409(5) 0.8746(3) 0.0376(15) Uani 1 1 d . . . . .
C46 C 0.8494(7) 0.6783(7) 0.8216(4) 0.055(2) Uani 1 1 d . . . . .
H46A H 0.898373 0.729097 0.808893 0.083 Uiso 1 1 calc GR . . . .
H46B H 0.788657 0.635316 0.783867 0.083 Uiso 1 1 calc GR . . . .
H46C H 0.887091 0.630427 0.838069 0.083 Uiso 1 1 calc GR . . . .
C47 C 0.7344(7) 0.6604(8) 0.8955(5) 0.067(3) Uani 1 1 d . . . . .
H47A H 0.773234 0.612197 0.910602 0.100 Uiso 1 1 calc GR . . . .
H47B H 0.672197 0.617896 0.858598 0.100 Uiso 1 1 calc GR . . . .
H47C H 0.710364 0.699763 0.930607 0.100 Uiso 1 1 calc GR . . . .
C48 C 0.9049(7) 0.8057(6) 0.9323(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.880425 0.839885 0.968695 0.085 Uiso 1 1 calc GR . . . .
H48B H 0.949744 0.861357 0.920548 0.085 Uiso 1 1 calc GR . . . .
H48C H 0.946450 0.757654 0.944819 0.085 Uiso 1 1 calc GR . . . .
C49 C 0.7470(6) 1.1127(6) 0.8896(4) 0.0434(17) Uani 1 1 d . . . . .
C50 C 0.7570(9) 1.1827(7) 0.8466(5) 0.071(3) Uani 1 1 d . . . . .
H50A H 0.775313 1.258565 0.872551 0.107 Uiso 1 1 calc GR . . . .
H50B H 0.688846 1.164542 0.813220 0.107 Uiso 1 1 calc GR . . . .
H50C H 0.813270 1.170757 0.826003 0.107 Uiso 1 1 calc GR . . . .
C51 C 0.6555(7) 1.1297(7) 0.9179(5) 0.067(3) Uani 1 1 d . . . . .
H51A H 0.650195 1.088713 0.948502 0.101 Uiso 1 1 calc GR . . . .
H51B H 0.588376 1.104983 0.882911 0.101 Uiso 1 1 calc GR . . . .
H51C H 0.668790 1.206542 0.940391 0.101 Uiso 1 1 calc GR . . . .
C52 C 0.8507(6) 1.1515(6) 0.9453(4) 0.056(2) Uani 1 1 d . . . . .
H52A H 0.863565 1.228215 0.967765 0.083 Uiso 1 1 calc GR . . . .
H52B H 0.910614 1.140608 0.928022 0.083 Uiso 1 1 calc GR . . . .
H52C H 0.844045 1.110321 0.975801 0.083 Uiso 1 1 calc GR . . . .
C53 C 0.4919(4) 0.8928(4) 0.6588(3) 0.0258(12) Uani 1 1 d . . . . .
C54 C 0.4150(5) 0.9248(5) 0.6852(3) 0.0340(14) Uani 1 1 d . . . . .
H54 H 0.384941 0.886201 0.710497 0.041 Uiso 1 1 calc R . . . .
C55 C 0.3807(6) 1.0125(5) 0.6755(4) 0.0444(18) Uani 1 1 d . . . . .
H55 H 0.327325 1.033348 0.693925 0.053 Uiso 1 1 calc R . . . .
C56 C 0.4235(7) 1.0688(6) 0.6395(5) 0.064(3) Uani 1 1 d . . . . .
H56 H 0.400664 1.129558 0.633462 0.076 Uiso 1 1 calc R . . . .
C57 C 0.5008(7) 1.0377(7) 0.6116(5) 0.061(2) Uani 1 1 d . . . . .
H57 H 0.530674 1.077092 0.586584 0.074 Uiso 1 1 calc R . . . .
C58 C 0.5342(5) 0.9484(5) 0.6205(4) 0.0407(16) Uani 1 1 d . . . . .
H58 H 0.585504 0.925574 0.600678 0.049 Uiso 1 1 calc R . . . .
C59 C 0.6294(5) 0.7497(5) 0.6337(3) 0.0248(11) Uani 1 1 d . . . . .
C60 C 0.7299(5) 0.8220(5) 0.6461(3) 0.0335(14) Uani 1 1 d . . . . .
H60 H 0.747919 0.891412 0.676822 0.040 Uiso 1 1 calc R . . . .
C61 C 0.8019(5) 0.7938(6) 0.6144(4) 0.0377(15) Uani 1 1 d . . . . .
H61 H 0.870299 0.842633 0.624207 0.045 Uiso 1 1 calc R . . . .
C62 C 0.7752(5) 0.6944(6) 0.5683(3) 0.0375(15) Uani 1 1 d . . . . .
H62 H 0.824465 0.676064 0.545307 0.045 Uiso 1 1 calc R . . . .
C63 C 0.6762(5) 0.6206(6) 0.5553(3) 0.0350(14) Uani 1 1 d . . . . .
H63 H 0.658209 0.551683 0.524071 0.042 Uiso 1 1 calc R . . . .
C64 C 0.6047(5) 0.6494(5) 0.5886(3) 0.0277(12) Uani 1 1 d . . . . .
H64 H 0.537575 0.599314 0.580238 0.033 Uiso 1 1 calc R . . . .
N1 N 0.2849(4) 0.5327(4) 0.6731(2) 0.0204(9) Uani 1 1 d . . . . .
N2 N 0.4396(3) 0.6815(4) 0.6674(2) 0.0198(9) Uani 1 1 d . . . . .
O1 O 0.3995(3) 0.4377(3) 0.75964(18) 0.0222(8) Uani 1 1 d . . . . .
O2 O 0.6211(3) 0.6625(3) 0.75806(18) 0.0226(8) Uani 1 1 d . . . . .
O3 O 0.4452(4) 0.6667(4) 0.8087(2) 0.0333(10) Uani 1 1 d . . . . .
O4 O 0.4997(3) 0.4650(3) 0.66724(19) 0.0252(8) Uani 1 1 d . . . . .
P1 P 0.19762(11) 0.45307(11) 0.69178(7) 0.0205(3) Uani 1 1 d . . . . .
P2 P 0.53807(11) 0.78408(11) 0.67912(7) 0.0208(3) Uani 1 1 d . . . . .
Zr Zr 0.45966(4) 0.57215(4) 0.73012(2) 0.01943(14) Uani 1 1 d . . . . .
C65 C 0.1729(10) 0.9133(11) 0.4170(6) 0.090(4) Uani 1 1 d . . . . .
H65A H 0.162752 0.986295 0.422416 0.108 Uiso 1 1 calc R . . . .
H65B H 0.108674 0.867340 0.421881 0.108 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2816(2) 0.9213(3) 0.47713(15) 0.0872(8) Uani 1 1 d . . . . .
Cl2 Cl 0.1823(3) 0.8615(3) 0.33898(14) 0.0925(10) Uani 1 1 d . . . . .
C66 C 0.1356(7) 0.7913(7) 0.5936(4) 0.0493(19) Uani 1 1 d . . . . .
H66A H 0.205190 0.825543 0.588536 0.059 Uiso 1 1 calc R . . . .
H66B H 0.134725 0.716671 0.593365 0.059 Uiso 1 1 calc R . . . .
Cl3 Cl 0.12248(17) 0.86366(15) 0.66844(10) 0.0505(5) Uani 1 1 d . . . . .
Cl4 Cl 0.03196(15) 0.78772(17) 0.52826(11) 0.0519(5) 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'
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'
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
C2 C1 C6 118.7(5) . . ?
C2 C1 N1 115.4(5) . . ?
C6 C1 N1 125.8(5) . . ?
C1 C2 N2 114.7(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 N2 126.0(5) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(5) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 H7 108.5 . . ?
C8 C7 C9 113.3(14) . . ?
C9 C7 H7 108.5 . . ?
O3 C7 H7 108.5 . . ?
O3 C7 C8 111.5(14) . . ?
O3 C7 C9 106.5(12) . . ?
C8A C7A H7A 106.3 . . ?
C8A C7A C9A 118.9(18) . . ?
C9A C7A H7A 106.3 . . ?
O3 C7A H7A 106.3 . . ?
O3 C7A C8A 109.5(15) . . ?
O3 C7A C9A 108.9(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C12 C10 C11 112.7(8) . . ?
O4 C10 H10 108.3 . . ?
O4 C10 C11 109.5(8) . . ?
O4 C10 C12 109.7(7) . . ?
C11 C10A H10A 109.0 . . ?
C12 C10A H10A 109.0 . . ?
C12 C10A C11 113.4(12) . . ?
O4 C10A H10A 109.0 . . ?
O4 C10A C11 107.7(11) . . ?
O4 C10A C12 108.8(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C10A C11 H11D 109.5 . . ?
C10A C11 H11E 109.5 . . ?
C10A C11 H11F 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10A C12 H12D 109.5 . . ?
C10A C12 H12E 109.5 . . ?
C10A C12 H12F 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C14 C13 C18 118.0(5) . . ?
O1 C13 C14 117.6(5) . . ?
O1 C13 C18 124.3(5) . . ?
C13 C14 P1 115.5(4) . . ?
C15 C14 C13 122.2(5) . . ?
C15 C14 P1 121.3(4) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C23 122.6(5) . . ?
C17 C16 C15 116.6(5) . . ?
C17 C16 C23 120.8(5) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 C16 125.6(5) . . ?
C18 C17 H17 117.2 . . ?
C13 C18 C19 120.3(5) . . ?
C17 C18 C13 116.9(5) . . ?
C17 C18 C19 122.7(5) . . ?
C18 C19 C20 108.1(5) . . ?
C18 C19 C21 111.7(5) . . ?
C20 C19 C21 107.9(6) . . ?
C22 C19 C18 111.1(5) . . ?
C22 C19 C20 110.8(5) . . ?
C22 C19 C21 107.3(6) . . ?
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 . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C26 108.2(6) . . ?
C24 C23 C16 112.5(6) . . ?
C24 C23 C25 111.0(7) . . ?
C24 C23 C26 108.0(7) . . ?
C25 C23 C16 110.4(6) . . ?
C25 C23 C26 106.5(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 120.2(6) . . ?
C28 C27 P1 117.9(5) . . ?
C32 C27 P1 121.5(5) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.1(6) . . ?
C29 C28 H28 120.5 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 120.9(7) . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 118.6(6) . . ?
C27 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C38 119.2(6) . . ?
C34 C33 P1 120.2(4) . . ?
C38 C33 P1 120.5(5) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(6) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(6) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(6) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 H38 120.2 . . ?
C37 C38 C33 119.6(6) . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C44 118.2(5) . . ?
O2 C39 C40 118.5(5) . . ?
O2 C39 C44 123.3(5) . . ?
C39 C40 P2 115.6(4) . . ?
C41 C40 C39 122.1(5) . . ?
C41 C40 P2 121.6(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 117.2(5) . . ?
C41 C42 C49 119.1(6) . . ?
C43 C42 C49 123.7(6) . . ?
C42 C43 H43 117.5 . . ?
C42 C43 C44 124.9(6) . . ?
C44 C43 H43 117.5 . . ?
C39 C44 C45 122.0(5) . . ?
C43 C44 C39 116.9(5) . . ?
C43 C44 C45 121.1(5) . . ?
C44 C45 C47 109.3(6) . . ?
C46 C45 C44 108.5(6) . . ?
C46 C45 C47 109.0(7) . . ?
C48 C45 C44 113.3(6) . . ?
C48 C45 C46 107.8(6) . . ?
C48 C45 C47 108.8(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C52 111.7(6) . . ?
C50 C49 C42 112.9(7) . . ?
C50 C49 C51 107.6(8) . . ?
C50 C49 C52 108.0(7) . . ?
C51 C49 C42 108.1(6) . . ?
C51 C49 C52 108.3(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 119.2(6) . . ?
C54 C53 P2 117.6(5) . . ?
C58 C53 P2 123.1(5) . . ?
C53 C54 H54 119.5 . . ?
C53 C54 C55 121.1(7) . . ?
C55 C54 H54 119.5 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0(7) . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.2(7) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(8) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 119.6(7) . . ?
C53 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C60 C59 P2 120.7(5) . . ?
C64 C59 C60 118.6(6) . . ?
C64 C59 P2 120.7(4) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 C59 120.9(6) . . ?
C61 C60 H60 119.6 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(6) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.8 . . ?
C61 C62 C63 120.4(6) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 120.5 . . ?
C64 C63 C62 119.0(6) . . ?
C64 C63 H63 120.5 . . ?
C59 C64 C63 121.1(6) . . ?
C59 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
C1 N1 P1 124.6(4) . . ?
C1 N1 Zr 116.0(3) . . ?
P1 N1 Zr 118.0(2) . . ?
C2 N2 P2 123.8(4) . . ?
C2 N2 Zr 116.2(3) . . ?
P2 N2 Zr 118.7(2) . . ?
C13 O1 Zr 125.9(3) . . ?
C39 O2 Zr 126.5(3) . . ?
C7 O3 Zr 163.2(8) . . ?
C7A O3 Zr 163.5(9) . . ?
C10 O4 Zr 145.8(5) . . ?
C10A O4 Zr 149.9(8) . . ?
C14 P1 C27 105.6(3) . . ?
C14 P1 C33 104.7(3) . . ?
C33 P1 C27 109.1(3) . . ?
N1 P1 C14 113.4(3) . . ?
N1 P1 C27 112.0(3) . . ?
N1 P1 C33 111.5(3) . . ?
C40 P2 C53 105.4(3) . . ?
C40 P2 C59 105.7(3) . . ?
C59 P2 C53 109.2(3) . . ?
N2 P2 C40 112.7(3) . . ?
N2 P2 C53 111.5(2) . . ?
N2 P2 C59 111.9(3) . . ?
N2 Zr N1 69.83(16) . . ?
O1 Zr N1 82.03(15) . . ?
O1 Zr N2 151.56(16) . . ?
O2 Zr N1 152.31(15) . . ?
O2 Zr N2 82.48(15) . . ?
O2 Zr O1 125.63(15) . . ?
O3 Zr N1 95.04(17) . . ?
O3 Zr N2 97.56(18) . . ?
O3 Zr O1 88.72(17) . . ?
O3 Zr O2 87.66(17) . . ?
O3 Zr O4 164.94(17) . . ?
O4 Zr N1 96.81(17) . . ?
O4 Zr N2 95.24(16) . . ?
O4 Zr O1 83.76(15) . . ?
O4 Zr O2 86.16(16) . . ?
H65A C65 H65B 107.6 . . ?
Cl1 C65 H65A 108.7 . . ?
Cl1 C65 H65B 108.7 . . ?
Cl1 C65 Cl2 114.3(7) . . ?
Cl2 C65 H65A 108.7 . . ?
Cl2 C65 H65B 108.7 . . ?
H66A C66 H66B 108.0 . . ?
Cl3 C66 H66A 109.3 . . ?
Cl3 C66 H66B 109.3 . . ?
Cl4 C66 H66A 109.3 . . ?
Cl4 C66 H66B 109.3 . . ?
Cl4 C66 Cl3 111.5(4) . . ?
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 C2 1.408(7) . ?
C1 C6 1.408(7) . ?
C1 N1 1.410(6) . ?
C2 C3 1.384(7) . ?
C2 N2 1.413(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(8) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.48(2) . ?
C7 C9 1.501(19) . ?
C7 O3 1.393(14) . ?
C7A H7A 1.0000 . ?
C7A C8A 1.44(3) . ?
C7A C9A 1.48(3) . ?
C7A O3 1.436(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.514(13) . ?
C10 C12 1.485(12) . ?
C10 O4 1.398(10) . ?
C10A H10A 1.0000 . ?
C10A C11 1.517(19) . ?
C10A C12 1.471(19) . ?
C10A O4 1.428(16) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 C14 1.410(8) . ?
C13 C18 1.420(8) . ?
C13 O1 1.323(6) . ?
C14 C15 1.391(8) . ?
C14 P1 1.779(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(8) . ?
C16 C17 1.391(8) . ?
C16 C23 1.534(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C18 C19 1.534(8) . ?
C19 C20 1.543(9) . ?
C19 C21 1.546(8) . ?
C19 C22 1.527(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.509(11) . ?
C23 C25 1.533(10) . ?
C23 C26 1.546(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.382(9) . ?
C27 C32 1.391(9) . ?
C27 P1 1.808(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.396(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.361(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.346(11) . ?
C31 H31 0.9500 . ?
C31 C32 1.406(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(8) . ?
C33 C38 1.408(8) . ?
C33 P1 1.804(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.397(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.367(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.380(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(8) . ?
C39 C44 1.414(8) . ?
C39 O2 1.330(7) . ?
C40 C41 1.394(8) . ?
C40 P2 1.783(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(9) . ?
C42 C43 1.384(9) . ?
C42 C49 1.533(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(8) . ?
C44 C45 1.536(8) . ?
C45 C46 1.536(10) . ?
C45 C47 1.537(11) . ?
C45 C48 1.522(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.501(12) . ?
C49 C51 1.521(12) . ?
C49 C52 1.534(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.376(9) . ?
C53 C58 1.395(9) . ?
C53 P2 1.802(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(9) . ?
C55 H55 0.9500 . ?
C55 C56 1.362(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.394(14) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.406(8) . ?
C59 C64 1.381(8) . ?
C59 P2 1.801(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.366(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.379(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.398(10) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(8) . ?
C64 H64 0.9500 . ?
N1 P1 1.606(4) . ?
N1 Zr 2.277(4) . ?
N2 P2 1.612(5) . ?
N2 Zr 2.270(4) . ?
O1 Zr 2.125(4) . ?
O2 Zr 2.110(4) . ?
O3 Zr 1.956(4) . ?
O4 Zr 1.979(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 Cl1 1.708(13) . ?
C65 Cl2 1.743(12) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 Cl3 1.769(7) . ?
C66 Cl4 1.756(8) . ?
