#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:59:42 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/43/7704352.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_7704352
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         'C60 H78 N2 O4 P2 Zr, 3(C H2 Cl2)'
_chemical_formula_sum            'C63 H84 Cl6 N2 O4 P2 Zr'
_chemical_formula_weight         1299.18
_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             2019-11-05
_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                97.5780(16)
_cell_angle_beta                 94.7670(15)
_cell_angle_gamma                106.9900(15)
_cell_formula_units_Z            2
_cell_length_a                   13.3263(4)
_cell_length_b                   15.6278(5)
_cell_length_c                   16.7838(6)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.509
_cell_measurement_theta_min      2.428
_cell_volume                     3286.27(19)
_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 0.997
_diffrn_measured_fraction_theta_max 0.988
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            93582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_min         2.624
_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    0.505
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0528 before and 0.0460 after correction. The Ratio of minimum to maximum transmission is 0.9299. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.855
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         15091
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0452
_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)+(0.0497P)²+6.5878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12199
_reflns_number_total             15091
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00972e2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 7704346--7704354.cif.'
_cod_database_code               7704352
_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   0.863
_shelx_estimated_absorpt_t_min   0.797
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C13B)
3. Rigid body (RIGU) restrains
 C13B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C40, C41, C42, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C13B)=Sof(C14B)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15B)=Sof(H15D)=
 Sof(H15E)=Sof(H15F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Free rotating group:
 C13(C14,C15,C16), C13B(C14B,C15B,C16B)
5.b Ternary CH refined with riding coordinates:
 C55(H55), C58(H58)
5.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C32(H32), C34(H34), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54)
5.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C14B(H14D,H14E,H14F),
 C15B(H15D,H15E,H15F), C16B(H16D,H16E,H16F), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,
 H42B,H42C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C)
;
_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 0.83056(18) 0.35769(18) 0.78554(15) 0.0162(5) Uani 1 1 d . . . . .
H1A H 0.882623 0.409498 0.768785 0.019 Uiso 1 1 calc R . . . .
H1B H 0.858926 0.305586 0.781044 0.019 Uiso 1 1 calc R . . . .
C2 C 0.81186(19) 0.38297(17) 0.87248(15) 0.0151(5) Uani 1 1 d . . . . .
H2A H 0.876222 0.389485 0.909736 0.018 Uiso 1 1 calc R . . . .
H2B H 0.797297 0.441929 0.878990 0.018 Uiso 1 1 calc R . . . .
C3 C 0.51121(18) 0.28974(16) 0.60890(14) 0.0117(4) Uani 1 1 d . . . . .
C4 C 0.60894(18) 0.33244(16) 0.58336(14) 0.0137(5) Uani 1 1 d . . . . .
C5 C 0.61340(19) 0.36127(17) 0.50740(15) 0.0156(5) Uani 1 1 d . . . . .
H5 H 0.680348 0.390587 0.492068 0.019 Uiso 1 1 calc R . . . .
C6 C 0.52304(19) 0.34808(17) 0.45449(14) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.42615(19) 0.30282(17) 0.47982(15) 0.0151(5) Uani 1 1 d . . . . .
H7 H 0.363161 0.292400 0.444023 0.018 Uiso 1 1 calc R . . . .
C8 C 0.41690(18) 0.27244(16) 0.55389(14) 0.0130(5) Uani 1 1 d . . . . .
C9 C 0.30799(19) 0.22368(17) 0.57756(15) 0.0157(5) Uani 1 1 d . . . . .
C10 C 0.2842(2) 0.2828(2) 0.65022(16) 0.0230(6) Uani 1 1 d . . . . .
H10A H 0.282517 0.340836 0.634980 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.339442 0.293798 0.696028 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.215402 0.251315 0.665791 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.3057(2) 0.13022(19) 0.59920(18) 0.0249(6) Uani 1 1 d . . . . .
H11A H 0.236100 0.100277 0.614331 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.360372 0.138314 0.644784 0.037 Uiso 1 1 calc GR . . . .
H11C H 0.319133 0.092716 0.552211 0.037 Uiso 1 1 calc GR . . . .
C12 C 0.2185(2) 0.2071(2) 0.50781(16) 0.0215(5) Uani 1 1 d . . . . .
H12A H 0.151476 0.171996 0.523568 0.032 Uiso 1 1 calc GR . . . .
H12B H 0.234078 0.173346 0.459412 0.032 Uiso 1 1 calc GR . . . .
H12C H 0.213005 0.265473 0.496030 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.5315(3) 0.3797(2) 0.3732(3) 0.0178(6) Uani 0.539(8) 1 d . U P A 1
C14 C 0.5652(6) 0.4841(2) 0.3885(3) 0.039(2) Uani 0.539(8) 1 d G U P A 1
H14A H 0.514193 0.504522 0.418588 0.058 Uiso 0.539(8) 1 calc GR . P A 1
H14B H 0.567426 0.506310 0.336545 0.058 Uiso 0.539(8) 1 calc GR . P A 1
H14C H 0.635561 0.507963 0.420195 0.058 Uiso 0.539(8) 1 calc GR . P A 1
C15 C 0.4263(3) 0.3451(4) 0.3162(5) 0.0287(17) Uani 0.539(8) 1 d G U P A 1
H15A H 0.401471 0.278690 0.307410 0.043 Uiso 0.539(8) 1 calc GR . P A 1
H15B H 0.437066 0.366161 0.264144 0.043 Uiso 0.539(8) 1 calc GR . P A 1
H15C H 0.373373 0.368575 0.340723 0.043 Uiso 0.539(8) 1 calc GR . P A 1
C16 C 0.6156(3) 0.3505(4) 0.3286(3) 0.0308(15) Uani 0.539(8) 1 d G U P A 1
H16A H 0.684831 0.376375 0.361716 0.046 Uiso 0.539(8) 1 calc GR . P A 1
H16B H 0.618656 0.372287 0.276493 0.046 Uiso 0.539(8) 1 calc GR . P A 1
H16C H 0.596834 0.284158 0.319358 0.046 Uiso 0.539(8) 1 calc GR . P A 1
C13B C 0.5241(4) 0.3911(3) 0.3764(3) 0.0178(6) Uani 0.461(8) 1 d . U P A 2
C14B C 0.4826(5) 0.4736(3) 0.3866(3) 0.0284(17) Uani 0.461(8) 1 d G U P A 2
H14D H 0.410286 0.454884 0.400650 0.043 Uiso 0.461(8) 1 calc GR . P A 2
H14E H 0.482734 0.498060 0.335768 0.043 Uiso 0.461(8) 1 calc GR . P A 2
H14F H 0.528313 0.520363 0.429961 0.043 Uiso 0.461(8) 1 calc GR . P A 2
C15B C 0.4525(6) 0.3207(4) 0.3060(5) 0.035(2) Uani 0.461(8) 1 d G U P A 2
H15D H 0.478174 0.267914 0.297489 0.053 Uiso 0.461(8) 1 calc GR . P A 2
H15E H 0.453938 0.347775 0.256473 0.053 Uiso 0.461(8) 1 calc GR . P A 2
H15F H 0.379821 0.301641 0.319211 0.053 Uiso 0.461(8) 1 calc GR . P A 2
C16B C 0.6361(4) 0.4226(6) 0.3517(4) 0.046(3) Uani 0.461(8) 1 d G U P A 2
H16D H 0.680089 0.474959 0.390902 0.069 Uiso 0.461(8) 1 calc GR . P A 2
H16E H 0.632170 0.439680 0.297667 0.069 Uiso 0.461(8) 1 calc GR . P A 2
H16F H 0.667478 0.373039 0.350745 0.069 Uiso 0.461(8) 1 calc GR . P A 2
C17 C 0.80532(19) 0.47329(17) 0.64236(15) 0.0165(5) Uani 1 1 d . . . . .
C18 C 0.7829(2) 0.53555(18) 0.70011(17) 0.0219(5) Uani 1 1 d . . . . .
H18 H 0.735685 0.514902 0.737861 0.026 Uiso 1 1 calc R . . . .
C19 C 0.8299(3) 0.6282(2) 0.7022(2) 0.0316(7) Uani 1 1 d . . . . .
H19 H 0.813984 0.670620 0.741087 0.038 Uiso 1 1 calc R . . . .
C20 C 0.8995(3) 0.6587(2) 0.6482(2) 0.0382(8) Uani 1 1 d . . . . .
H20 H 0.931851 0.721970 0.650298 0.046 Uiso 1 1 calc R . . . .
C21 C 0.9221(3) 0.5975(2) 0.5912(2) 0.0390(8) Uani 1 1 d . . . . .
H21 H 0.970056 0.618777 0.554089 0.047 Uiso 1 1 calc R . . . .
C22 C 0.8752(2) 0.5047(2) 0.58738(19) 0.0268(6) Uani 1 1 d . . . . .
H22 H 0.890693 0.462863 0.547593 0.032 Uiso 1 1 calc R . . . .
C23 C 0.80848(19) 0.29284(17) 0.58261(15) 0.0153(5) Uani 1 1 d . . . . .
C24 C 0.9181(2) 0.31424(19) 0.60378(16) 0.0193(5) Uani 1 1 d . . . . .
H24 H 0.953600 0.362307 0.646838 0.023 Uiso 1 1 calc R . . . .
C25 C 0.9752(2) 0.2655(2) 0.56211(17) 0.0226(6) Uani 1 1 d . . . . .
H25 H 1.049372 0.280448 0.576697 0.027 Uiso 1 1 calc R . . . .
C26 C 0.9239(2) 0.1951(2) 0.49925(17) 0.0234(6) Uani 1 1 d . . . . .
H26 H 0.962958 0.162056 0.470633 0.028 Uiso 1 1 calc R . . . .
C27 C 0.8154(2) 0.1731(2) 0.47826(17) 0.0240(6) Uani 1 1 d . . . . .
H27 H 0.780330 0.124509 0.435538 0.029 Uiso 1 1 calc R . . . .
C28 C 0.7577(2) 0.22176(18) 0.51941(16) 0.0184(5) Uani 1 1 d . . . . .
H28 H 0.683529 0.206527 0.504409 0.022 Uiso 1 1 calc R . . . .
C29 C 0.72432(19) 0.12603(16) 0.87260(14) 0.0142(5) Uani 1 1 d . . . . .
C30 C 0.64889(18) 0.10189(16) 0.80235(14) 0.0124(4) Uani 1 1 d . . . . .
C31 C 0.63810(18) 0.01922(16) 0.74910(14) 0.0131(5) Uani 1 1 d . . . . .
C32 C 0.6988(2) -0.03479(17) 0.77160(15) 0.0157(5) Uani 1 1 d . . . . .
H32 H 0.690479 -0.090161 0.736759 0.019 Uiso 1 1 calc R . . . .
C33 C 0.7717(2) -0.01282(17) 0.84243(15) 0.0168(5) Uani 1 1 d . . . . .
C34 C 0.7834(2) 0.06853(18) 0.89213(15) 0.0170(5) Uani 1 1 d . . . . .
H34 H 0.832157 0.085850 0.940326 0.020 Uiso 1 1 calc R . . . .
C35 C 0.5622(2) -0.00755(17) 0.66934(15) 0.0160(5) Uani 1 1 d . . . . .
C36 C 0.4471(2) -0.02251(19) 0.68798(18) 0.0236(6) Uani 1 1 d . . . . .
H36A H 0.399250 -0.037963 0.637028 0.035 Uiso 1 1 calc GR . . . .
H36B H 0.441671 0.033125 0.719349 0.035 Uiso 1 1 calc GR . . . .
H36C H 0.427337 -0.072180 0.719352 0.035 Uiso 1 1 calc GR . . . .
C37 C 0.5664(2) -0.09541(19) 0.61897(17) 0.0250(6) Uani 1 1 d . . . . .
H37A H 0.638677 -0.087915 0.606332 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.518043 -0.109150 0.568475 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.545280 -0.145330 0.649915 0.038 Uiso 1 1 calc GR . . . .
C38 C 0.5927(2) 0.06748(18) 0.61698(15) 0.0213(5) Uani 1 1 d . . . . .
H38A H 0.664520 0.074630 0.603546 0.032 Uiso 1 1 calc GR . . . .
H38B H 0.589904 0.124739 0.647093 0.032 Uiso 1 1 calc GR . . . .
H38C H 0.542996 0.050895 0.566950 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.8391(2) -0.0732(2) 0.86557(18) 0.0252(6) Uani 1 1 d . U . . .
C40 C 0.8310(4) -0.1495(3) 0.7998(3) 0.0626(14) Uani 1 1 d . U . . .
H40A H 0.878595 -0.183168 0.816230 0.094 Uiso 1 1 calc GR . . . .
H40B H 0.850911 -0.125503 0.750327 0.094 Uiso 1 1 calc GR . . . .
H40C H 0.758026 -0.190114 0.789403 0.094 Uiso 1 1 calc GR . . . .
C41 C 0.9597(3) -0.0144(3) 0.8801(2) 0.0411(8) Uani 1 1 d . U . . .
H41A H 1.003032 -0.051703 0.896502 0.062 Uiso 1 1 calc GR . . . .
H41B H 0.970246 0.037606 0.922947 0.062 Uiso 1 1 calc GR . . . .
H41C H 0.980591 0.007171 0.829924 0.062 Uiso 1 1 calc GR . . . .
C42 C 0.8122(3) -0.1034(3) 0.9461(2) 0.0475(9) Uani 1 1 d . U . . .
H42A H 0.738655 -0.142507 0.939418 0.071 Uiso 1 1 calc GR . . . .
H42B H 0.821320 -0.050035 0.987133 0.071 Uiso 1 1 calc GR . . . .
H42C H 0.859361 -0.137114 0.963432 0.071 Uiso 1 1 calc GR . . . .
C43 C 0.64273(19) 0.20697(17) 1.00762(14) 0.0144(5) Uani 1 1 d . . . . .
C44 C 0.6119(2) 0.12231(18) 1.03296(16) 0.0218(5) Uani 1 1 d . . . . .
H44 H 0.637499 0.075153 1.009924 0.026 Uiso 1 1 calc R . . . .
C45 C 0.5440(3) 0.1070(2) 1.09170(18) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.523072 0.049437 1.108638 0.035 Uiso 1 1 calc R . . . .
C46 C 0.5067(2) 0.1762(2) 1.12571(17) 0.0278(6) Uani 1 1 d . . . . .
H46 H 0.460665 0.165833 1.166109 0.033 Uiso 1 1 calc R . . . .
C47 C 0.5366(2) 0.2598(2) 1.10076(17) 0.0255(6) Uani 1 1 d . . . . .
H47 H 0.510572 0.306647 1.123817 0.031 Uiso 1 1 calc R . . . .
C48 C 0.6048(2) 0.27583(18) 1.04196(15) 0.0194(5) Uani 1 1 d . . . . .
H48 H 0.625488 0.333566 1.025289 0.023 Uiso 1 1 calc R . . . .
C49 C 0.86771(19) 0.26469(17) 0.99662(15) 0.0155(5) Uani 1 1 d . . . . .
C50 C 0.8806(2) 0.3006(2) 1.07871(16) 0.0224(6) Uani 1 1 d . . . . .
H50 H 0.820535 0.302592 1.104771 0.027 Uiso 1 1 calc R . . . .
C51 C 0.9811(2) 0.3335(2) 1.12261(18) 0.0305(7) Uani 1 1 d . . . . .
H51 H 0.989460 0.357262 1.178699 0.037 Uiso 1 1 calc R . . . .
C52 C 1.0692(2) 0.3318(2) 1.08443(18) 0.0281(6) Uani 1 1 d . . . . .
H52 H 1.137800 0.354686 1.114453 0.034 Uiso 1 1 calc R . . . .
C53 C 1.0575(2) 0.2967(2) 1.00282(18) 0.0245(6) Uani 1 1 d . . . . .
H53 H 1.117982 0.295653 0.976968 0.029 Uiso 1 1 calc R . . . .
C54 C 0.9572(2) 0.26315(19) 0.95872(16) 0.0207(5) Uani 1 1 d . . . . .
H54 H 0.949280 0.239076 0.902741 0.025 Uiso 1 1 calc R . . . .
C55 C 0.5538(2) 0.46850(17) 0.89049(16) 0.0180(5) Uani 1 1 d . . . . .
H55 H 0.540864 0.432639 0.935809 0.022 Uiso 1 1 calc R . . . .
C56 C 0.4491(2) 0.47936(19) 0.85714(18) 0.0233(6) Uani 1 1 d . . . . .
H56A H 0.460542 0.515508 0.813348 0.035 Uiso 1 1 calc GR . . . .
H56B H 0.420968 0.510110 0.900528 0.035 Uiso 1 1 calc GR . . . .
H56C H 0.398512 0.419446 0.836089 0.035 Uiso 1 1 calc GR . . . .
C57 C 0.6356(2) 0.5597(2) 0.9235(2) 0.0302(7) Uani 1 1 d . . . . .
H57A H 0.701042 0.550195 0.945828 0.045 Uiso 1 1 calc GR . . . .
H57B H 0.608384 0.592309 0.966247 0.045 Uiso 1 1 calc GR . . . .
H57C H 0.650033 0.595500 0.879629 0.045 Uiso 1 1 calc GR . . . .
C58 C 0.3735(2) 0.2023(2) 0.8954(2) 0.0331(7) Uani 1 1 d . . . . .
H58 H 0.393501 0.227046 0.954559 0.040 Uiso 1 1 calc R . . . .
C59 C 0.2735(3) 0.2209(3) 0.8708(3) 0.0476(10) Uani 1 1 d . . . . .
H59A H 0.283607 0.286063 0.884453 0.071 Uiso 1 1 calc GR . . . .
H59B H 0.217525 0.187470 0.899561 0.071 Uiso 1 1 calc GR . . . .
H59C H 0.253302 0.201510 0.812282 0.071 Uiso 1 1 calc GR . . . .
C60 C 0.3654(3) 0.1039(2) 0.8861(3) 0.0445(9) Uani 1 1 d . . . . .
H60A H 0.343809 0.076204 0.828961 0.067 Uiso 1 1 calc GR . . . .
H60B H 0.312844 0.073429 0.918898 0.067 Uiso 1 1 calc GR . . . .
H60C H 0.434386 0.097610 0.904153 0.067 Uiso 1 1 calc GR . . . .
N1 N 0.72781(15) 0.33339(14) 0.73237(12) 0.0133(4) Uani 1 1 d . . . . .
N2 N 0.72170(16) 0.31276(14) 0.89344(12) 0.0131(4) Uani 1 1 d . . . . .
O1 O 0.50658(13) 0.26634(12) 0.68183(10) 0.0142(3) Uani 1 1 d . . . . .
O2 O 0.59032(13) 0.15446(11) 0.78763(10) 0.0139(3) Uani 1 1 d . . . . .
O3 O 0.59234(14) 0.41999(12) 0.82934(11) 0.0166(4) Uani 1 1 d . . . . .
O4 O 0.45618(14) 0.24958(12) 0.85591(11) 0.0188(4) Uani 1 1 d . . . . .
P2 P 0.73834(5) 0.23132(4) 0.93708(4) 0.01224(12) Uani 1 1 d . . . . .
P1 P 0.73522(5) 0.35435(4) 0.64182(4) 0.01162(12) Uani 1 1 d . . . . .
Zr Zr 0.57915(2) 0.28818(2) 0.79800(2) 0.01107(6) Uani 1 1 d . . . . .
C61 C 0.8998(3) 0.1146(2) 0.6944(2) 0.0368(8) Uani 1 1 d . . . . .
H61A H 0.849876 0.093037 0.733255 0.044 Uiso 1 1 calc R . . . .
H61B H 0.870841 0.152813 0.662394 0.044 Uiso 1 1 calc R . . . .
Cl1 Cl 1.02309(6) 0.18079(7) 0.74872(5) 0.0442(2) Uani 1 1 d . . . . .
Cl2 Cl 0.90906(12) 0.02142(7) 0.62945(7) 0.0682(3) Uani 1 1 d . . . . .
C62 C 0.8091(4) 0.1309(3) 0.2163(2) 0.0527(10) Uani 1 1 d . . . . .
H62A H 0.738243 0.090004 0.192148 0.063 Uiso 1 1 calc R . . . .
H62B H 0.851263 0.146405 0.171395 0.063 Uiso 1 1 calc R . . . .
Cl3 Cl 0.87054(10) 0.07353(9) 0.27776(7) 0.0629(3) Uani 1 1 d . . . . .
Cl4 Cl 0.79544(8) 0.23049(6) 0.26934(6) 0.0478(2) Uani 1 1 d . . . . .
C63 C 0.8189(6) 0.5299(7) 0.2168(5) 0.137(3) Uani 1 1 d . . . . .
H63A H 0.827275 0.591466 0.245770 0.164 Uiso 1 1 calc R . . . .
H63B H 0.742660 0.495517 0.210530 0.164 Uiso 1 1 calc R . . . .
Cl5 Cl 0.88333(8) 0.48004(7) 0.27649(8) 0.0583(3) Uani 1 1 d . . . . .
Cl6 Cl 0.85434(13) 0.54020(14) 0.12173(13) 0.1122(7) 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
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C2 108.35(19) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C2 C1 110.5(2) . . ?
N2 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C4 C3 C8 118.2(2) . . ?
O1 C3 C4 121.0(2) . . ?
O1 C3 C8 120.8(2) . . ?
C3 C4 P1 124.43(18) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 P1 114.64(18) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.8(2) . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C7 116.6(2) . . ?
C5 C6 C13 120.0(3) . . ?
C5 C6 C13B 122.8(3) . . ?
C7 C6 C13 123.3(3) . . ?
C7 C6 C13B 120.1(3) . . ?
C6 C7 H7 117.9 . . ?
C8 C7 C6 124.1(2) . . ?
C8 C7 H7 117.9 . . ?
C3 C8 C9 120.5(2) . . ?
C7 C8 C3 118.2(2) . . ?
C7 C8 C9 121.2(2) . . ?
C8 C9 C10 109.5(2) . . ?
C8 C9 C11 110.5(2) . . ?
C10 C9 C11 110.2(2) . . ?
C12 C9 C8 111.8(2) . . ?
C12 C9 C10 107.6(2) . . ?
C12 C9 C11 107.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C14 107.8(3) . . ?
C6 C13 C15 113.1(4) . . ?
C6 C13 C16 112.1(3) . . ?
C14 C13 C15 107.9 . . ?
C14 C13 C16 107.9 . . ?
C16 C13 C15 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14B C13B C6 111.8(3) . . ?
C14B C13B C15B 107.9 . . ?
C14B C13B C16B 107.9 . . ?
C15B C13B C6 109.6(4) . . ?
C16B C13B C6 111.7(3) . . ?
C16B C13B C15B 107.9 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15E 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C13B C16B H16D 109.5 . . ?
C13B C16B H16E 109.5 . . ?
C13B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C18 C17 C22 119.5(2) . . ?
C18 C17 P1 116.2(2) . . ?
C22 C17 P1 124.2(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C24 C23 P1 119.19(19) . . ?
C28 C23 C24 119.0(2) . . ?
C28 C23 P1 121.75(19) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.2(2) . . ?
C27 C28 H28 119.9 . . ?
C30 C29 P2 117.16(18) . . ?
C34 C29 C30 121.2(2) . . ?
C34 C29 P2 121.57(19) . . ?
C29 C30 C31 118.1(2) . . ?
O2 C30 C29 120.2(2) . . ?
O2 C30 C31 121.7(2) . . ?
C30 C31 C35 120.3(2) . . ?
C32 C31 C30 117.9(2) . . ?
C32 C31 C35 121.7(2) . . ?
C31 C32 H32 117.8 . . ?
C31 C32 C33 124.4(2) . . ?
C33 C32 H32 117.8 . . ?
C32 C33 C39 123.5(2) . . ?
C34 C33 C32 116.9(2) . . ?
C34 C33 C39 119.6(2) . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 H34 119.4 . . ?
C31 C35 C36 109.8(2) . . ?
C37 C35 C31 112.3(2) . . ?
C37 C35 C36 107.7(2) . . ?
C37 C35 C38 107.2(2) . . ?
C38 C35 C31 109.8(2) . . ?
C38 C35 C36 110.1(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 C41 108.9(2) . . ?
C40 C39 C33 112.9(2) . . ?
C40 C39 C41 105.5(3) . . ?
C40 C39 C42 113.5(3) . . ?
C42 C39 C33 109.2(2) . . ?
C42 C39 C41 106.5(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P2 121.11(19) . . ?
C48 C43 C44 119.4(2) . . ?
C48 C43 P2 119.30(19) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(3) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 119.9(2) . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C54 119.3(2) . . ?
C50 C49 P2 120.31(19) . . ?
C54 C49 P2 120.13(19) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(3) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
C49 C54 H54 119.9 . . ?
C53 C54 C49 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C56 C55 H55 108.3 . . ?
C57 C55 H55 108.3 . . ?
C57 C55 C56 111.6(2) . . ?
O3 C55 H55 108.3 . . ?
O3 C55 C56 109.9(2) . . ?
O3 C55 C57 110.2(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58 106.5 . . ?
C59 C58 C60 114.7(3) . . ?
C60 C58 H58 106.5 . . ?
O4 C58 H58 106.5 . . ?
O4 C58 C59 111.3(3) . . ?
O4 C58 C60 110.7(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1 N1 P1 115.72(16) . . ?
C1 N1 Zr 114.73(14) . . ?
P1 N1 Zr 129.01(11) . . ?
C2 N2 P2 121.62(16) . . ?
C2 N2 Zr 108.66(14) . . ?
P2 N2 Zr 120.62(11) . . ?
C3 O1 Zr 146.77(15) . . ?
C30 O2 Zr 147.36(15) . . ?
C55 O3 Zr 133.50(15) . . ?
C58 O4 Zr 166.37(18) . . ?
C29 P2 C43 106.92(11) . . ?
C29 P2 C49 106.79(11) . . ?
C43 P2 C49 106.34(11) . . ?
N2 P2 C29 116.83(11) . . ?
N2 P2 C43 108.29(11) . . ?
N2 P2 C49 111.11(11) . . ?
C4 P1 C17 105.87(11) . . ?
C4 P1 C23 106.77(11) . . ?
C17 P1 C23 104.51(12) . . ?
N1 P1 C4 113.69(11) . . ?
N1 P1 C17 110.80(11) . . ?
N1 P1 C23 114.45(11) . . ?
N2 Zr N1 73.89(7) . . ?
O1 Zr N1 80.87(7) . . ?
O1 Zr N2 153.69(7) . . ?
O1 Zr O2 92.67(7) . . ?
O2 Zr N1 90.65(7) . . ?
O2 Zr N2 80.49(7) . . ?
O3 Zr N1 87.85(7) . . ?
O3 Zr N2 87.05(7) . . ?
O3 Zr O1 99.46(7) . . ?
O3 Zr O2 167.37(7) . . ?
O4 Zr N1 178.42(7) . . ?
O4 Zr N2 104.57(7) . . ?
O4 Zr O1 100.62(7) . . ?
O4 Zr O2 88.74(7) . . ?
O4 Zr O3 92.43(7) . . ?
H61A C61 H61B 107.8 . . ?
Cl1 C61 H61A 109.1 . . ?
Cl1 C61 H61B 109.1 . . ?
Cl2 C61 H61A 109.1 . . ?
Cl2 C61 H61B 109.1 . . ?
Cl2 C61 Cl1 112.5(2) . . ?
H62A C62 H62B 107.8 . . ?
Cl3 C62 H62A 109.0 . . ?
Cl3 C62 H62B 109.0 . . ?
Cl3 C62 Cl4 112.9(2) . . ?
Cl4 C62 H62A 109.0 . . ?
Cl4 C62 H62B 109.0 . . ?
H63A C63 H63B 107.1 . . ?
Cl5 C63 H63A 107.7 . . ?
Cl5 C63 H63B 107.7 . . ?
Cl5 C63 Cl6 118.3(4) . . ?
Cl6 C63 H63A 107.7 . . ?
Cl6 C63 H63B 107.7 . . ?
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 1.521(3) . ?
C1 N1 1.490(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N2 1.474(3) . ?
C3 C4 1.409(3) . ?
C3 C8 1.431(3) . ?
C3 O1 1.324(3) . ?
C4 C5 1.407(3) . ?
C4 P1 1.792(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(3) . ?
C6 C7 1.409(3) . ?
C6 C13 1.513(4) . ?
C6 C13B 1.550(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 C9 1.541(3) . ?
C9 C10 1.543(4) . ?
C9 C11 1.543(4) . ?
C9 C12 1.538(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5400 . ?
C13 C15 1.5403 . ?
C13 C16 1.5402 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C13B C14B 1.5394 . ?
C13B C15B 1.5406 . ?
C13B C16B 1.5400 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17 C18 1.395(4) . ?
C17 C22 1.399(4) . ?
C17 P1 1.819(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(3) . ?
C23 C28 1.396(4) . ?
C23 P1 1.823(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(3) . ?
C29 C34 1.408(3) . ?
C29 P2 1.797(2) . ?
C30 C31 1.433(3) . ?
C30 O2 1.320(3) . ?
C31 C32 1.394(3) . ?
C31 C35 1.540(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(3) . ?
C33 C34 1.385(4) . ?
C33 C39 1.543(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.548(4) . ?
C35 C37 1.533(3) . ?
C35 C38 1.538(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 C40 1.487(4) . ?
C39 C41 1.580(5) . ?
C39 C42 1.526(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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 C44 1.400(4) . ?
C43 C48 1.396(4) . ?
C43 P2 1.804(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.394(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(4) . ?
C49 C54 1.402(4) . ?
C49 P2 1.815(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(4) . ?
C54 H54 0.9500 . ?
C55 H55 1.0000 . ?
C55 C56 1.523(4) . ?
C55 C57 1.520(4) . ?
C55 O3 1.415(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.482(4) . ?
C58 C60 1.496(5) . ?
C58 O4 1.405(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 P1 1.601(2) . ?
N1 Zr 2.321(2) . ?
N2 P2 1.609(2) . ?
N2 Zr 2.286(2) . ?
O1 Zr 2.0424(17) . ?
O2 Zr 2.1236(17) . ?
O3 Zr 2.0095(17) . ?
O4 Zr 1.9586(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 Cl1 1.763(3) . ?
C61 Cl2 1.741(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 Cl3 1.753(4) . ?
C62 Cl4 1.754(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 Cl5 1.673(7) . ?
C63 Cl6 1.716(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N2 P2 94.1(2) . . . . ?
C1 C2 N2 Zr -53.0(2) . . . . ?
C1 N1 P1 C4 -175.15(17) . . . . ?
C1 N1 P1 C17 -56.1(2) . . . . ?
C1 N1 P1 C23 61.8(2) . . . . ?
C2 C1 N1 P1 149.53(17) . . . . ?
C2 C1 N1 Zr -22.8(2) . . . . ?
C2 N2 P2 C29 -95.8(2) . . . . ?
C2 N2 P2 C43 143.54(18) . . . . ?
C2 N2 P2 C49 27.1(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C3 C4 P1 C17 -129.9(2) . . . . ?
C3 C4 P1 C23 119.1(2) . . . . ?
C3 C4 P1 N1 -8.0(3) . . . . ?
C3 C8 C9 C10 64.3(3) . . . . ?
C3 C8 C9 C11 -57.3(3) . . . . ?
C3 C8 C9 C12 -176.6(2) . . . . ?
C4 C3 C8 C7 -3.3(3) . . . . ?
C4 C3 C8 C9 178.4(2) . . . . ?
C4 C3 O1 Zr 23.0(4) . . . . ?
C4 C5 C6 C7 -1.1(4) . . . . ?
C4 C5 C6 C13 -179.7(3) . . . . ?
C4 C5 C6 C13B 170.8(3) . . . . ?
C5 C4 P1 C17 50.3(2) . . . . ?
C5 C4 P1 C23 -60.6(2) . . . . ?
C5 C4 P1 N1 172.18(18) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C5 C6 C13 C14 -70.9(3) . . . . ?
C5 C6 C13 C15 169.9(3) . . . . ?
C5 C6 C13 C16 47.7(4) . . . . ?
C5 C6 C13B C14B -103.0(4) . . . . ?
C5 C6 C13B C15B 137.5(3) . . . . ?
C5 C6 C13B C16B 18.1(4) . . . . ?
C6 C7 C8 C3 1.4(4) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C6 C13 C14 110.6(3) . . . . ?
C7 C6 C13 C15 -8.6(4) . . . . ?
C7 C6 C13 C16 -130.8(3) . . . . ?
C7 C6 C13B C14B 68.7(5) . . . . ?
C7 C6 C13B C15B -50.8(4) . . . . ?
C7 C6 C13B C16B -170.3(4) . . . . ?
C7 C8 C9 C10 -114.0(3) . . . . ?
C7 C8 C9 C11 124.4(2) . . . . ?
C7 C8 C9 C12 5.1(3) . . . . ?
C8 C3 C4 C5 3.0(3) . . . . ?
C8 C3 C4 P1 -176.75(18) . . . . ?
C8 C3 O1 Zr -156.9(2) . . . . ?
C13 C6 C7 C8 179.3(3) . . . . ?
C13B C6 C7 C8 -171.4(3) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C18 C17 P1 C4 83.3(2) . . . . ?
C18 C17 P1 C23 -164.14(19) . . . . ?
C18 C17 P1 N1 -40.4(2) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C22 C17 C18 C19 0.2(4) . . . . ?
C22 C17 P1 C4 -94.1(2) . . . . ?
C22 C17 P1 C23 18.5(3) . . . . ?
C22 C17 P1 N1 142.2(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C24 C23 C28 C27 0.0(4) . . . . ?
C24 C23 P1 C4 164.8(2) . . . . ?
C24 C23 P1 C17 52.9(2) . . . . ?
C24 C23 P1 N1 -68.5(2) . . . . ?
C24 C25 C26 C27 -0.3(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C23 -0.4(4) . . . . ?
C28 C23 C24 C25 0.3(4) . . . . ?
C28 C23 P1 C4 -18.6(2) . . . . ?
C28 C23 P1 C17 -130.5(2) . . . . ?
C28 C23 P1 N1 108.1(2) . . . . ?
C29 C30 C31 C32 3.1(3) . . . . ?
C29 C30 C31 C35 -176.4(2) . . . . ?
C29 C30 O2 Zr 32.3(4) . . . . ?
C30 C29 C34 C33 1.5(4) . . . . ?
C30 C29 P2 C43 87.6(2) . . . . ?
C30 C29 P2 C49 -158.84(18) . . . . ?
C30 C29 P2 N2 -33.8(2) . . . . ?
C30 C31 C32 C33 -1.3(4) . . . . ?
C30 C31 C35 C36 -63.3(3) . . . . ?
C30 C31 C35 C37 176.9(2) . . . . ?
C30 C31 C35 C38 57.8(3) . . . . ?
C31 C30 O2 Zr -148.3(2) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C31 C32 C33 C39 -179.2(2) . . . . ?
C32 C31 C35 C36 117.3(3) . . . . ?
C32 C31 C35 C37 -2.5(3) . . . . ?
C32 C31 C35 C38 -121.6(2) . . . . ?
C32 C33 C34 C29 0.4(4) . . . . ?
C32 C33 C39 C40 8.5(4) . . . . ?
C32 C33 C39 C41 125.3(3) . . . . ?
C32 C33 C39 C42 -118.8(3) . . . . ?
C34 C29 C30 C31 -3.2(3) . . . . ?
C34 C29 C30 O2 176.3(2) . . . . ?
C34 C29 P2 C43 -90.5(2) . . . . ?
C34 C29 P2 C49 23.0(2) . . . . ?
C34 C29 P2 N2 148.1(2) . . . . ?
C34 C33 C39 C40 -170.2(3) . . . . ?
C34 C33 C39 C41 -53.4(3) . . . . ?
C34 C33 C39 C42 62.5(4) . . . . ?
C35 C31 C32 C33 178.1(2) . . . . ?
C39 C33 C34 C29 179.2(2) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C44 C43 C48 C47 -0.2(4) . . . . ?
C44 C43 P2 C29 30.5(2) . . . . ?
C44 C43 P2 C49 -83.3(2) . . . . ?
C44 C43 P2 N2 157.2(2) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C48 -0.5(5) . . . . ?
C46 C47 C48 C43 0.4(4) . . . . ?
C48 C43 C44 C45 0.1(4) . . . . ?
C48 C43 P2 C29 -154.2(2) . . . . ?
C48 C43 P2 C49 91.9(2) . . . . ?
C48 C43 P2 N2 -27.5(2) . . . . ?
C49 C50 C51 C52 0.8(5) . . . . ?
C50 C49 C54 C53 0.3(4) . . . . ?
C50 C49 P2 C29 -138.6(2) . . . . ?
C50 C49 P2 C43 -24.6(2) . . . . ?
C50 C49 P2 N2 93.0(2) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C52 C53 C54 C49 0.1(4) . . . . ?
C54 C49 C50 C51 -0.7(4) . . . . ?
C54 C49 P2 C29 47.9(2) . . . . ?
C54 C49 P2 C43 161.8(2) . . . . ?
C54 C49 P2 N2 -80.5(2) . . . . ?
C56 C55 O3 Zr -93.7(3) . . . . ?
C57 C55 O3 Zr 142.9(2) . . . . ?
C59 C58 O4 Zr -137.4(7) . . . . ?
C60 C58 O4 Zr -8.6(10) . . . . ?
N1 C1 C2 N2 49.9(3) . . . . ?
O1 C3 C4 C5 -176.9(2) . . . . ?
O1 C3 C4 P1 3.4(3) . . . . ?
O1 C3 C8 C7 176.6(2) . . . . ?
O1 C3 C8 C9 -1.7(3) . . . . ?
O2 C30 C31 C32 -176.4(2) . . . . ?
O2 C30 C31 C35 4.2(3) . . . . ?
P2 C29 C30 C31 178.61(17) . . . . ?
P2 C29 C30 O2 -1.9(3) . . . . ?
P2 C29 C34 C33 179.6(2) . . . . ?
P2 C43 C44 C45 175.3(2) . . . . ?
P2 C43 C48 C47 -175.5(2) . . . . ?
P2 C49 C50 C51 -174.3(2) . . . . ?
P2 C49 C54 C53 173.9(2) . . . . ?
P1 C4 C5 C6 179.0(2) . . . . ?
P1 C17 C18 C19 -177.3(2) . . . . ?
P1 C17 C22 C21 177.7(2) . . . . ?
P1 C23 C24 C25 176.9(2) . . . . ?
P1 C23 C28 C27 -176.6(2) . . . . ?
Zr N1 P1 C4 -4.11(19) . . . . ?
Zr N1 P1 C17 114.98(15) . . . . ?
Zr N1 P1 C23 -127.17(14) . . . . ?
Zr N2 P2 C29 47.47(16) . . . . ?
Zr N2 P2 C43 -73.24(14) . . . . ?
Zr N2 P2 C49 170.32(11) . . . . ?
