#------------------------------------------------------------------------------
#$Date: 2020-09-06 04:55:32 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/89/1558984.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_1558984
loop_
_publ_author_name
'Thomas, Christine M.'
'Zhang, Hongtu'
'Hatzis, Gregory P.'
'Moore, Curtis'
'Dickie, Diane Amanda'
_publ_section_title
;
 Redox chemistry and H-atom abstraction reactivity of a terminal
 zirconium(IV) oxo compound mediated by an appended cobalt(I) center
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04229C
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C69 H99 Co1 N4 O1 P3 Zr1, 3(C6 H5 F)'
_chemical_formula_sum            'C87 H114 Co F3 N4 O P3 Zr'
_chemical_formula_weight         1531.88
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-07-31
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_audit_update_record
;
2020-07-31 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.3878(8)
_cell_length_b                   20.3878(8)
_cell_length_c                   16.4288(7)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.215
_cell_measurement_theta_min      2.735
_cell_volume                     5913.9(4)
_computing_cell_refinement       'SAINT v8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Curved-Graphite, Bruker TRIUMPH'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.462
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0543 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.9124. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            Yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2433
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethyl ether, fluorobenzene'
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 3061 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6510
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0205
_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)+(0.0322P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6299
_reflns_number_total             6510
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04229c2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_colour_primary' value 'Yellow' was changed
to 'yellow' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5913.9(5)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1558984
_shelx_shelxl_version_number     2018/3
_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   0.930
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=Sof(H4A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=
 Sof(C11A)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12A)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C18A)=Sof(H18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(F1A)=
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=1-FVAR(1)
 Sof(F1)=Sof(C2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(H4)=Sof(C7)=
 Sof(H7)=Sof(C8)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(C13)=
 Sof(H13)=Sof(C14)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C21)=
 Sof(H21)=Sof(C22)=Sof(H22)=Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C10A(H10A), C13A(H13A), C10(H10), C13(H13)
3.b Aromatic/amide H refined with riding coordinates:
 C4A(H4A), C7A(H7A), C18A(H18A), C19A(H19A), C20A(H20A), C21A(H21A),
 C22A(H22A), C4(H4), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A), C31A(H31A)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C3A(H3AA,H3AB,H3AC), C9A(H9AA,H9AB,
 H9AC), C11A(H11A,H11B,H11C), C12A(H12A,H12B,H12C), C14A(H14A,H14B,H14C),
 C15A(H15A,H15B,H15C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C14(H14D,H14E,H14F), C15(H15D,H15E,H15F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.666667 0.333333 0.37175(2) 0.01126(7) Uani 1 3 d S T P A .
Co1 Co 0.666667 0.333333 0.53745(3) 0.01598(10) Uani 1 3 d S T P A .
P1 P 0.60656(3) 0.39342(3) 0.49746(3) 0.02475(12) Uani 1 1 d . . . . .
O1 O 0.666667 0.333333 0.25082(15) 0.0158(5) Uani 1 3 d S T P . .
N1 N 0.60618(11) 0.39368(11) 0.39506(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.666667 0.333333 0.72132(19) 0.0227(7) Uani 1 3 d S T P A .
C1 C 0.57436(13) 0.42572(13) 0.34042(12) 0.0255(4) Uani 1 1 d . . . . .
C5 C 0.51197(18) 0.48800(19) 0.23119(14) 0.0446(7) Uani 1 1 d . . . . .
C6 C 0.4775(2) 0.5225(2) 0.17641(19) 0.0645(10) Uani 1 1 d . . . . .
H6A H 0.516965 0.561020 0.141554 0.097 Uiso 1 1 calc R U . . .
H6B H 0.454999 0.545998 0.209828 0.097 Uiso 1 1 calc R U . . .
H6C H 0.438172 0.482833 0.142411 0.097 Uiso 1 1 calc R U . . .
C16 C 0.666667 0.333333 0.1627(2) 0.0160(7) Uani 1 3 d S T P A .
C17 C 0.70778(10) 0.41552(10) 0.13237(11) 0.0165(3) Uani 1 1 d . . . . .
C23 C 0.666667 0.333333 0.6502(2) 0.0164(7) Uani 1 3 d S T P . .
C24 C 0.666667 0.333333 0.8094(2) 0.0262(7) Uani 1 3 d S T P . .
C25 C 0.7072(3) 0.4141(2) 0.8375(2) 0.0787(13) Uani 1 1 d . . . . .
H25A H 0.708148 0.415542 0.897144 0.118 Uiso 1 1 calc R U . . .
H25B H 0.680704 0.439758 0.817131 0.118 Uiso 1 1 calc R U . . .
H25C H 0.759177 0.439717 0.816656 0.118 Uiso 1 1 calc R U . . .
C2A C 0.4882(3) 0.3807(2) 0.3267(3) 0.0205(8) Uani 0.500(2) 1 d . . P A 2
C3A C 0.4336(2) 0.3056(3) 0.3636(3) 0.0272(9) Uani 0.500(2) 1 d . . P A 2
H3AA H 0.461164 0.288673 0.398611 0.041 Uiso 0.500(2) 1 calc R U P A 2
H3AB H 0.407919 0.268403 0.320177 0.041 Uiso 0.500(2) 1 calc R U P A 2
H3AC H 0.396007 0.310619 0.396014 0.041 Uiso 0.500(2) 1 calc R U P A 2
C4A C 0.4583(3) 0.4125(3) 0.2737(3) 0.0253(9) Uani 0.500(2) 1 d . . P A 2
H4A H 0.405327 0.387795 0.263825 0.030 Uiso 0.500(2) 1 calc R U P A 2
C7A C 0.5808(3) 0.5135(3) 0.2418(3) 0.0264(9) Uani 0.500(2) 1 d . . P A 2
H7A H 0.614424 0.556950 0.211054 0.032 Uiso 0.500(2) 1 calc R U P A 2
C8A C 0.6136(3) 0.4843(3) 0.2948(3) 0.0224(9) Uani 0.500(2) 1 d . . P A 2
C9A C 0.6986(2) 0.5256(3) 0.3008(3) 0.0269(9) Uani 0.500(2) 1 d . . P A 2
H9AA H 0.714757 0.559265 0.348182 0.040 Uiso 0.500(2) 1 calc R U P A 2
H9AB H 0.720547 0.555515 0.251321 0.040 Uiso 0.500(2) 1 calc R U P A 2
H9AC H 0.715910 0.488794 0.306786 0.040 Uiso 0.500(2) 1 calc R U P A 2
C10A C 0.6730(3) 0.5045(2) 0.5175(3) 0.0262(9) Uani 0.500(2) 1 d . . P A 2
H10A H 0.720865 0.519673 0.486840 0.031 Uiso 0.500(2) 1 calc R U P A 2
C11A C 0.6444(3) 0.5576(3) 0.4871(3) 0.0378(11) Uani 0.500(2) 1 d . . P A 2
H11A H 0.616384 0.537745 0.436081 0.057 Uiso 0.500(2) 1 calc R U P A 2
H11B H 0.687744 0.608339 0.477671 0.057 Uiso 0.500(2) 1 calc R U P A 2
H11C H 0.611001 0.560358 0.528108 0.057 Uiso 0.500(2) 1 calc R U P A 2
C12A C 0.6963(4) 0.5224(3) 0.6065(3) 0.0451(15) Uani 0.500(2) 1 d . . P A 2
H12A H 0.653984 0.519193 0.638093 0.068 Uiso 0.500(2) 1 calc R U P A 2
H12B H 0.739999 0.573662 0.610874 0.068 Uiso 0.500(2) 1 calc R U P A 2
H12C H 0.709826 0.485837 0.627875 0.068 Uiso 0.500(2) 1 calc R U P A 2
C13A C 0.5192(3) 0.3708(3) 0.5466(3) 0.0259(9) Uani 0.500(2) 1 d . . P A 2
H13A H 0.482588 0.317850 0.528874 0.031 Uiso 0.500(2) 1 calc R U P A 2
C14A C 0.4804(3) 0.4167(3) 0.5252(3) 0.0344(11) Uani 0.500(2) 1 d . . P A 2
H14A H 0.502743 0.463228 0.557723 0.052 Uiso 0.500(2) 1 calc R U P A 2
H14B H 0.426129 0.386424 0.537063 0.052 Uiso 0.500(2) 1 calc R U P A 2
H14C H 0.487635 0.429735 0.467231 0.052 Uiso 0.500(2) 1 calc R U P A 2
C15A C 0.5212(3) 0.3666(4) 0.6402(3) 0.0398(13) Uani 0.500(2) 1 d . . P A 2
H15A H 0.543807 0.335855 0.655947 0.060 Uiso 0.500(2) 1 calc R U P A 2
H15B H 0.469524 0.343459 0.661613 0.060 Uiso 0.500(2) 1 calc R U P A 2
H15C H 0.551607 0.417785 0.662405 0.060 Uiso 0.500(2) 1 calc R U P A 2
C18A C 0.6804(2) 0.4427(2) 0.0730(3) 0.0243(8) Uani 0.500(2) 1 d . . P A 2
H18A H 0.631871 0.410266 0.050257 0.029 Uiso 0.500(2) 1 calc R U P A 2
C19A C 0.7225(3) 0.5171(3) 0.0454(3) 0.0308(10) Uani 0.500(2) 1 d . . P A 2
H19A H 0.701474 0.535328 0.005862 0.037 Uiso 0.500(2) 1 calc R U P A 2
C20A C 0.7943(5) 0.5643(5) 0.0750(6) 0.0231(15) Uani 0.500(2) 1 d . . P A 2
H20A H 0.823166 0.614668 0.055159 0.028 Uiso 0.500(2) 1 calc R U P A 2
C21A C 0.8238(2) 0.5382(2) 0.1331(3) 0.0257(9) Uani 0.500(2) 1 d . . P A 2
H21A H 0.873226 0.570763 0.153880 0.031 Uiso 0.500(2) 1 calc R U P A 2
C22A C 0.7821(2) 0.4648(2) 0.1617(2) 0.0213(8) Uani 0.500(2) 1 d . . P A 2
H22A H 0.803480 0.447099 0.201494 0.026 Uiso 0.500(2) 1 calc R U P A 2
F1 F 0.7497(3) 0.6830(3) 0.6848(4) 0.0968(17) Uani 0.500(2) 1 d . . P A 1
C2 C 0.5156(3) 0.3866(3) 0.2950(3) 0.0222(9) Uani 0.500(2) 1 d . . P A 1
C3 C 0.4745(3) 0.3015(3) 0.3007(3) 0.0271(9) Uani 0.500(2) 1 d . . P A 1
H3A H 0.511410 0.284363 0.307199 0.041 Uiso 0.500(2) 1 calc R U P A 1
H3B H 0.445096 0.279625 0.250934 0.041 Uiso 0.500(2) 1 calc R U P A 1
H3C H 0.440396 0.285084 0.347729 0.041 Uiso 0.500(2) 1 calc R U P A 1
C4 C 0.4867(3) 0.4194(3) 0.2417(3) 0.0269(9) Uani 0.500(2) 1 d . . P A 1
H4 H 0.443570 0.385752 0.210531 0.032 Uiso 0.500(2) 1 calc R U P A 1
C7 C 0.5874(3) 0.5417(3) 0.2739(3) 0.0265(9) Uani 0.500(2) 1 d . . P A 1
H7 H 0.611946 0.594735 0.264471 0.032 Uiso 0.500(2) 1 calc R U P A 1
C8 C 0.6191(3) 0.5116(3) 0.3267(3) 0.0208(8) Uani 0.500(2) 1 d . . P A 1
C9 C 0.6943(3) 0.5663(2) 0.3637(3) 0.0275(9) Uani 0.500(2) 1 d . . P A 1
H9A H 0.689083 0.603633 0.396486 0.041 Uiso 0.500(2) 1 calc R U P A 1
H9B H 0.731427 0.592360 0.320350 0.041 Uiso 0.500(2) 1 calc R U P A 1
H9C H 0.711402 0.538731 0.398426 0.041 Uiso 0.500(2) 1 calc R U P A 1
C10 C 0.6290(3) 0.4807(3) 0.5467(3) 0.0257(9) Uani 0.500(2) 1 d . . P A 1
H10 H 0.681904 0.517351 0.529090 0.031 Uiso 0.500(2) 1 calc R U P A 1
C11 C 0.5830(3) 0.5196(3) 0.5249(3) 0.0340(11) Uani 0.500(2) 1 d . . P A 1
H11D H 0.569749 0.511914 0.466941 0.051 Uiso 0.500(2) 1 calc R U P A 1
H11E H 0.613401 0.573937 0.536220 0.051 Uiso 0.500(2) 1 calc R U P A 1
H11F H 0.536580 0.497581 0.557551 0.051 Uiso 0.500(2) 1 calc R U P A 1
C12 C 0.6331(4) 0.4787(3) 0.6403(3) 0.0394(13) Uani 0.500(2) 1 d . . P A 1
H12D H 0.581717 0.450009 0.662629 0.059 Uiso 0.500(2) 1 calc R U P A 1
H12E H 0.658059 0.530485 0.661620 0.059 Uiso 0.500(2) 1 calc R U P A 1
H12F H 0.662040 0.454182 0.656136 0.059 Uiso 0.500(2) 1 calc R U P A 1
C13 C 0.4955(2) 0.3271(3) 0.5173(3) 0.0258(9) Uani 0.500(2) 1 d . . P A 1
H13 H 0.480342 0.279323 0.486445 0.031 Uiso 0.500(2) 1 calc R U P A 1
C14 C 0.4422(3) 0.3557(3) 0.4871(3) 0.0387(12) Uani 0.500(2) 1 d . . P A 1
H14D H 0.442948 0.392416 0.526055 0.058 Uiso 0.500(2) 1 calc R U P A 1
H14E H 0.390546 0.312744 0.482306 0.058 Uiso 0.500(2) 1 calc R U P A 1
H14F H 0.459499 0.379915 0.433818 0.058 Uiso 0.500(2) 1 calc R U P A 1
C15 C 0.4774(3) 0.3034(4) 0.6067(3) 0.0458(15) Uani 0.500(2) 1 d . . P A 1
H15D H 0.425894 0.260094 0.610939 0.069 Uiso 0.500(2) 1 calc R U P A 1
H15E H 0.481166 0.345839 0.638507 0.069 Uiso 0.500(2) 1 calc R U P A 1
H15F H 0.513542 0.289224 0.627766 0.069 Uiso 0.500(2) 1 calc R U P A 1
C18 C 0.7623(2) 0.4428(2) 0.0731(3) 0.0252(8) Uani 0.500(2) 1 d . . P A 1
H18 H 0.778529 0.410388 0.050450 0.030 Uiso 0.500(2) 1 calc R U P A 1
C19 C 0.7945(3) 0.5172(3) 0.0454(3) 0.0306(10) Uani 0.500(2) 1 d . . P A 1
H19 H 0.833048 0.535084 0.005093 0.037 Uiso 0.500(2) 1 calc R U P A 1
C20 C 0.7707(4) 0.5653(5) 0.0761(6) 0.0231(15) Uani 0.500(2) 1 d . . P A 1
H20 H 0.793229 0.616255 0.057746 0.028 Uiso 0.500(2) 1 calc R U P A 1
C21 C 0.7144(3) 0.5382(2) 0.1330(3) 0.0264(9) Uani 0.500(2) 1 d . . P A 1
H21 H 0.696696 0.570198 0.153167 0.032 Uiso 0.500(2) 1 calc R U P A 1
C22 C 0.6827(2) 0.4648(2) 0.1619(2) 0.0210(8) Uani 0.500(2) 1 d . . P A 1
H22 H 0.643820 0.447230 0.201788 0.025 Uiso 0.500(2) 1 calc R U P A 1
C26 C 0.8064(5) 0.7041(4) 0.6322(5) 0.0613(18) Uani 0.500(2) 1 d . . P A 1
C27 C 0.7881(5) 0.6899(4) 0.5516(5) 0.076(3) Uani 0.500(2) 1 d . . P A 1
H27 H 0.736736 0.665663 0.534417 0.091 Uiso 0.500(2) 1 calc R U P A 1
C28 C 0.8459(14) 0.7118(13) 0.4960(12) 0.087(8) Uani 0.500(2) 1 d . . P A 1
H28 H 0.835401 0.703313 0.439468 0.104 Uiso 0.500(2) 1 calc R U P A 1
C29 C 0.9189(7) 0.7461(5) 0.5243(6) 0.083(3) Uani 0.500(2) 1 d . . P A 1
H29 H 0.959083 0.761314 0.486299 0.100 Uiso 0.500(2) 1 calc R U P A 1
C30 C 0.9359(5) 0.7591(4) 0.6052(5) 0.067(2) Uani 0.500(2) 1 d . . P A 1
H30 H 0.987020 0.783713 0.623228 0.081 Uiso 0.500(2) 1 calc R U P A 1
C31 C 0.8768(15) 0.7356(13) 0.6604(13) 0.069(8) Uani 0.500(2) 1 d . . P A 1
H31 H 0.886483 0.742060 0.717278 0.082 Uiso 0.500(2) 1 calc R U P A 1
F1A F 0.3169(3) 0.2505(3) 0.6847(4) 0.0967(17) Uani 0.500(2) 1 d . . P A 2
C26A C 0.2960(4) 0.1937(5) 0.6317(5) 0.0597(18) Uani 0.500(2) 1 d . . P A 2
C27A C 0.2605(11) 0.1218(15) 0.6608(12) 0.059(6) Uani 0.500(2) 1 d . . P A 2
H27A H 0.249614 0.111631 0.717107 0.070 Uiso 0.500(2) 1 calc R U P A 2
C28A C 0.2407(4) 0.0640(5) 0.6055(5) 0.067(2) Uani 0.500(2) 1 d . . P A 2
H28A H 0.218134 0.012979 0.623407 0.081 Uiso 0.500(2) 1 calc R U P A 2
C29A C 0.2540(5) 0.0811(6) 0.5244(5) 0.082(3) Uani 0.500(2) 1 d . . P A 2
H29A H 0.238559 0.041271 0.485940 0.099 Uiso 0.500(2) 1 calc R U P A 2
C30A C 0.2889(13) 0.1543(14) 0.4977(10) 0.081(8) Uani 0.500(2) 1 d . . P A 2
H30A H 0.298635 0.164969 0.441304 0.097 Uiso 0.500(2) 1 calc R U P A 2
C31A C 0.3098(4) 0.2116(5) 0.5514(5) 0.073(2) Uani 0.500(2) 1 d . . P A 2
H31A H 0.333281 0.262788 0.533584 0.088 Uiso 0.500(2) 1 calc R U P A 2
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
Co1 Zr1 P1 45.777(11) . 2_655 ?
Co1 Zr1 P1 45.777(11) . . ?
Co1 Zr1 P1 45.777(11) . 3_665 ?
P1 Zr1 P1 76.723(17) 3_665 . ?
P1 Zr1 P1 76.723(17) 3_665 2_655 ?
P1 Zr1 P1 76.724(17) 2_655 . ?
O1 Zr1 Co1 180.0 . . ?
O1 Zr1 P1 134.223(11) . 2_655 ?
O1 Zr1 P1 134.223(11) . . ?
O1 Zr1 P1 134.223(11) . 3_665 ?
O1 Zr1 N1 100.17(4) . 2_655 ?
O1 Zr1 N1 100.18(4) . . ?
O1 Zr1 N1 100.17(4) . 3_665 ?
N1 Zr1 Co1 79.82(4) . . ?
N1 Zr1 Co1 79.83(4) 2_655 . ?
N1 Zr1 Co1 79.83(4) 3_665 . ?
N1 Zr1 P1 103.25(5) . 2_655 ?
N1 Zr1 P1 103.29(5) 3_665 2_655 ?
N1 Zr1 P1 103.29(5) 2_655 . ?
N1 Zr1 P1 103.24(5) 3_665 . ?
N1 Zr1 P1 103.25(5) 2_655 3_665 ?
N1 Zr1 P1 34.05(4) 2_655 2_655 ?
N1 Zr1 P1 34.05(4) . . ?
N1 Zr1 P1 34.05(4) 3_665 3_665 ?
N1 Zr1 P1 103.29(5) . 3_665 ?
N1 Zr1 N1 116.95(3) 3_665 . ?
N1 Zr1 N1 116.95(3) 2_655 . ?
N1 Zr1 N1 116.95(3) 3_665 2_655 ?
P1 Co1 Zr1 72.797(18) 3_665 . ?
P1 Co1 Zr1 72.797(18) 2_655 . ?
P1 Co1 Zr1 72.797(18) . . ?
P1 Co1 P1 111.642(16) 2_655 . ?
P1 Co1 P1 111.641(16) 2_655 3_665 ?
P1 Co1 P1 111.640(16) 3_665 . ?
C23 Co1 Zr1 180.0 . . ?
C23 Co1 P1 107.203(18) . 3_665 ?
C23 Co1 P1 107.203(18) . 2_655 ?
C23 Co1 P1 107.203(18) . . ?
Co1 P1 Zr1 61.425(17) . . ?
N1 P1 Zr1 46.17(5) . . ?
N1 P1 Co1 107.59(6) . . ?
N1 P1 C10A 99.37(15) . . ?
N1 P1 C13A 116.44(16) . . ?
N1 P1 C10 116.54(16) . . ?
N1 P1 C13 99.18(15) . . ?
C10A P1 Zr1 113.39(15) . . ?
C10A P1 Co1 109.11(13) . . ?
C13A P1 Zr1 140.41(17) . . ?
C13A P1 Co1 118.40(15) . . ?
C13A P1 C10A 103.9(2) . . ?
C10 P1 Zr1 140.55(17) . . ?
C10 P1 Co1 118.48(15) . . ?
C10 P1 C13 103.8(2) . . ?
C13 P1 Zr1 113.37(14) . . ?
C13 P1 Co1 109.22(13) . . ?
C16 O1 Zr1 180.0 . . ?
P1 N1 Zr1 99.79(8) . . ?
C1 N1 Zr1 131.30(13) . . ?
C1 N1 P1 128.91(13) . . ?
C23 N2 C24 180.0 . . ?
N1 C1 C2A 117.3(2) . . ?
N1 C1 C8 117.6(2) . . ?
C8A C1 N1 124.7(3) . . ?
C8A C1 C2A 117.4(3) . . ?
C2 C1 N1 124.6(3) . . ?
C2 C1 C8 117.3(3) . . ?
C6 C5 C4A 118.1(3) . . ?
C6 C5 C7 118.1(3) . . ?
C7A C5 C6 125.4(4) . . ?
C7A C5 C4A 116.4(3) . . ?
C4 C5 C6 125.5(4) . . ?
C4 C5 C7 116.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C16 C17 108.97(13) . . ?
O1 C16 C17 108.97(13) . 2_655 ?
O1 C16 C17 108.97(13) . 3_665 ?
C17 C16 C17 109.97(13) 3_665 . ?
C17 C16 C17 109.97(13) 2_655 . ?
C17 C16 C17 109.97(13) 3_665 2_655 ?
C18A C17 C16 124.2(2) . . ?
C18A C17 C22A 117.5(3) . . ?
C22A C17 C16 118.0(2) . . ?
C18 C17 C16 124.3(2) . . ?
C18 C17 C22 117.5(3) . . ?
C22 C17 C16 117.9(2) . . ?
N2 C23 Co1 180.0 . . ?
N2 C24 C25 107.9(2) . 3_665 ?
N2 C24 C25 108.0(2) . . ?
N2 C24 C25 108.0(2) . 2_655 ?
C25 C24 C25 110.95(19) 3_665 . ?
C25 C24 C25 110.95(19) 2_655 . ?
C25 C24 C25 110.95(19) 3_665 2_655 ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3A C2A C1 126.4(3) . . ?
C4A C2A C1 116.6(4) . . ?
C4A C2A C3A 117.0(4) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C5 C4A H4A 120.3 . . ?
C2A C4A C5 119.4(4) . . ?
C2A C4A H4A 120.3 . . ?
C5 C7A H7A 116.9 . . ?
C5 C7A C8A 126.1(4) . . ?
C8A C7A H7A 116.9 . . ?
C1 C8A C7A 123.2(4) . . ?
C1 C8A C9A 119.1(4) . . ?
C7A C8A C9A 117.7(4) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P1 C10A H10A 105.7 . . ?
C11A C10A P1 117.4(3) . . ?
C11A C10A H10A 105.7 . . ?
C12A C10A P1 112.5(3) . . ?
C12A C10A H10A 105.7 . . ?
C12A C10A C11A 108.9(4) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C12A H12A 109.5 . . ?
C10A C12A H12B 109.5 . . ?
C10A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
P1 C13A H13A 104.9 . . ?
C14A C13A P1 119.2(3) . . ?
C14A C13A H13A 104.9 . . ?
C14A C13A C15A 107.3(4) . . ?
C15A C13A P1 114.4(3) . . ?
C15A C13A H13A 104.9 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C13A C15A H15A 109.5 . . ?
C13A C15A H15B 109.5 . . ?
C13A C15A H15C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17 C18A H18A 119.4 . . ?
C17 C18A C19A 121.3(4) . . ?
C19A C18A H18A 119.4 . . ?
C18A C19A H19A 119.8 . . ?
C20A C19A C18A 120.4(5) . . ?
C20A C19A H19A 119.8 . . ?
C19A C20A H20A 120.2 . . ?
C21A C20A C19A 119.6(7) . . ?
C21A C20A H20A 120.2 . . ?
C20A C21A H21A 119.8 . . ?
C20A C21A C22A 120.4(5) . . ?
C22A C21A H21A 119.8 . . ?
C17 C22A H22A 119.6 . . ?
C21A C22A C17 120.7(3) . . ?
C21A C22A H22A 119.6 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 C4 123.2(4) . . ?
C4 C2 C3 117.7(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 126.2(4) . . ?
C5 C4 H4 116.9 . . ?
C2 C4 H4 116.9 . . ?
C5 C7 H7 120.4 . . ?
C8 C7 C5 119.3(4) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C1 116.8(4) . . ?
C7 C8 C9 116.8(4) . . ?
C9 C8 C1 126.4(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P1 C10 H10 104.8 . . ?
C11 C10 P1 119.1(3) . . ?
C11 C10 H10 104.8 . . ?
C12 C10 P1 114.4(3) . . ?
C12 C10 H10 104.8 . . ?
C12 C10 C11 107.5(4) . . ?
C10 C11 H11D 109.5 . . ?
C10 C11 H11E 109.5 . . ?
C10 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10 C12 H12D 109.5 . . ?
C10 C12 H12E 109.5 . . ?
C10 C12 H12F 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
P1 C13 H13 105.7 . . ?
C14 C13 P1 117.6(3) . . ?
C14 C13 H13 105.7 . . ?
C15 C13 P1 112.5(3) . . ?
C15 C13 H13 105.7 . . ?
C15 C13 C14 108.7(4) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15D 109.5 . . ?
C13 C15 H15E 109.5 . . ?
C13 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(7) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(5) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
F1 C26 C27 117.3(8) . . ?
C31 C26 F1 118.9(12) . . ?
C31 C26 C27 123.8(13) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.3(11) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.4(14) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.3(13) . . ?
C30 C29 H29 118.9 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.5(12) . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 118.7(16) . . ?
C26 C31 H31 120.7 . . ?
C30 C31 H31 120.7 . . ?
F1A C26A C27A 118.3(11) . . ?
F1A C26A C31A 117.7(8) . . ?
C27A C26A C31A 124.0(12) . . ?
C26A C27A H27A 121.3 . . ?
C26A C27A C28A 117.5(16) . . ?
C28A C27A H27A 121.3 . . ?
C27A C28A H28A 120.4 . . ?
C29A C28A C27A 119.2(12) . . ?
C29A C28A H28A 120.4 . . ?
C28A C29A H29A 119.4 . . ?
C30A C29A C28A 121.3(12) . . ?
C30A C29A H29A 119.4 . . ?
C29A C30A H30A 119.9 . . ?
C31A C30A C29A 120.2(13) . . ?
C31A C30A H30A 119.9 . . ?
C26A C31A H31A 121.1 . . ?
C30A C31A C26A 117.8(10) . . ?
C30A C31A H31A 121.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Co1 2.7223(5) . ?
Zr1 P1 2.9612(5) 2_655 ?
Zr1 P1 2.9612(5) 3_665 ?
Zr1 P1 2.9612(5) . ?
Zr1 O1 1.987(2) . ?
Zr1 N1 2.1676(16) . ?
Zr1 N1 2.1676(16) 3_665 ?
Zr1 N1 2.1676(16) 2_655 ?
Co1 P1 2.2215(5) . ?
Co1 P1 2.2214(5) 3_665 ?
Co1 P1 2.2214(5) 2_655 ?
Co1 C23 1.853(4) . ?
P1 N1 1.6824(17) . ?
P1 C10A 2.001(4) . ?
P1 C13A 1.793(4) . ?
P1 C10 1.793(4) . ?
P1 C13 2.000(4) . ?
O1 C16 1.447(4) . ?
N1 C1 1.441(2) . ?
N2 C23 1.168(5) . ?
N2 C24 1.447(4) . ?
C1 C2A 1.538(5) . ?
C1 C8A 1.293(5) . ?
C1 C2 1.293(5) . ?
C1 C8 1.534(5) . ?
C5 C6 1.515(3) . ?
C5 C4A 1.539(6) . ?
C5 C7A 1.242(6) . ?
C5 C4 1.238(6) . ?
C5 C7 1.540(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C16 C17 1.534(2) 2_655 ?
C16 C17 1.534(2) . ?
C16 C17 1.534(2) 3_665 ?
C17 C18A 1.371(4) . ?
C17 C22A 1.420(4) . ?
C17 C18 1.369(4) . ?
C17 C22 1.422(4) . ?
C24 C25 1.499(4) 3_665 ?
C24 C25 1.499(4) . ?
C24 C25 1.498(4) 2_655 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C2A C3A 1.499(7) . ?
C2A C4A 1.395(6) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C8A 1.399(6) . ?
C8A C9A 1.505(6) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 1.0000 . ?
C10A C11A 1.547(6) . ?
C10A C12A 1.524(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.539(6) . ?
C13A C15A 1.541(6) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.392(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.377(10) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.371(10) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(6) . ?
C22A H22A 0.9500 . ?
F1 C26 1.331(10) . ?
C2 C3 1.506(6) . ?
C2 C4 1.398(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 C9 1.501(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C10 C11 1.542(6) . ?
C10 C12 1.542(6) . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.549(7) . ?
C13 C15 1.532(7) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.394(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(6) . ?
C22 H22 0.9500 . ?
C26 C27 1.366(11) . ?
C26 C31 1.33(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.38(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.37(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.39(3) . ?
C31 H31 0.9500 . ?
F1A C26A 1.337(10) . ?
C26A C27A 1.36(3) . ?
C26A C31A 1.361(11) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.38(3) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.370(11) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.36(2) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.35(3) . ?
C31A H31A 0.9500 . ?
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
Zr1 P1 N1 C1 -179.8(3) . . . . ?
Zr1 P1 C13A C14A -107.0(4) . . . . ?
Zr1 P1 C13A C15A 124.3(4) . . . . ?
Zr1 P1 C10 C11 106.6(4) . . . . ?
Zr1 P1 C10 C12 -124.3(4) . . . . ?
Zr1 N1 C1 C2A 101.8(3) . . . . ?
Zr1 N1 C1 C8A -69.3(4) . . . . ?
Zr1 N1 C1 C2 69.9(4) . . . . ?
Zr1 N1 C1 C8 -101.6(3) . . . . ?
Co1 P1 N1 Zr1 -0.05(9) . . . . ?
Co1 P1 N1 C1 -179.86(18) . . . . ?
Co1 P1 C13A C14A 174.5(3) . . . . ?
Co1 P1 C13A C15A 45.8(5) . . . . ?
Co1 P1 C10 C11 -174.8(3) . . . . ?
Co1 P1 C10 C12 -45.7(4) . . . . ?
P1 N1 C1 C2A -78.5(3) . . . . ?
P1 N1 C1 C8A 110.5(4) . . . . ?
P1 N1 C1 C2 -110.4(4) . . . . ?
P1 N1 C1 C8 78.2(3) . . . . ?
O1 C16 C17 C18A -132.5(3) . . . . ?
O1 C16 C17 C22A 53.9(2) . . . . ?
O1 C16 C17 C18 132.5(3) . . . . ?
O1 C16 C17 C22 -53.8(2) . . . . ?
N1 P1 C13A C14A -54.7(4) . . . . ?
N1 P1 C13A C15A 176.5(3) . . . . ?
N1 P1 C10 C11 54.3(4) . . . . ?
N1 P1 C10 C12 -176.6(3) . . . . ?
N1 C1 C2A C3A -1.1(5) . . . . ?
N1 C1 C2A C4A 180.0(3) . . . . ?
N1 C1 C8A C7A 179.4(4) . . . . ?
N1 C1 C8A C9A -3.3(6) . . . . ?
N1 C1 C2 C3 2.6(6) . . . . ?
N1 C1 C2 C4 -179.1(4) . . . . ?
N1 C1 C8 C7 -179.7(3) . . . . ?
N1 C1 C8 C9 1.1(5) . . . . ?
C1 C2A C4A C5 1.4(6) . . . . ?
C1 C2 C4 C5 -0.5(9) . . . . ?
C5 C7A C8A C1 -0.4(9) . . . . ?
C5 C7A C8A C9A -177.8(5) . . . . ?
C5 C7 C8 C1 -1.9(6) . . . . ?
C5 C7 C8 C9 177.4(4) . . . . ?
C6 C5 C4A C2A -177.8(4) . . . . ?
C6 C5 C7A C8A 177.0(5) . . . . ?
C6 C5 C4 C2 -176.6(5) . . . . ?
C6 C5 C7 C8 178.0(4) . . . . ?
C16 C17 C18A C19A -176.7(3) . . . . ?
C16 C17 C22A C21A 176.2(3) . . . . ?
C16 C17 C18 C19 176.5(3) . . . . ?
C16 C17 C22 C21 -176.0(3) . . . . ?
C17 C16 C17 C18A 108.1(3) 3_665 . . . ?
C17 C16 C17 C18A -13.2(4) 2_655 . . . ?
C17 C16 C17 C22A -65.5(3) 3_665 . . . ?
C17 C16 C17 C22A 173.3(2) 2_655 . . . ?
C17 C16 C17 C18 13.1(4) 3_665 . . . ?
C17 C16 C17 C18 -108.1(3) 2_655 . . . ?
C17 C16 C17 C22 65.5(3) 2_655 . . . ?
C17 C16 C17 C22 -173.2(2) 3_665 . . . ?
C17 C18A C19A C20A 2.7(8) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C2A C1 C8A C7A 8.3(7) . . . . ?
C2A C1 C8A C9A -174.3(4) . . . . ?
C3A C2A C4A C5 -177.5(4) . . . . ?
C4A C5 C7A C8A -6.9(8) . . . . ?
C7A C5 C4A C2A 5.8(6) . . . . ?
C8A C1 C2A C3A 170.6(5) . . . . ?
C8A C1 C2A C4A -8.3(6) . . . . ?
C10A P1 N1 Zr1 113.55(15) . . . . ?
C10A P1 N1 C1 -66.3(2) . . . . ?
C10A P1 C13A C14A 53.4(4) . . . . ?
C10A P1 C13A C15A -75.4(4) . . . . ?
C13A P1 N1 Zr1 -135.69(19) . . . . ?
C13A P1 N1 C1 44.5(3) . . . . ?
C18A C17 C22A C21A 2.2(5) . . . . ?
C18A C19A C20A C21A -1.3(10) . . . . ?
C19A C20A C21A C22A 0.4(10) . . . . ?
C20A C21A C22A C17 -0.9(7) . . . . ?
C22A C17 C18A C19A -3.1(5) . . . . ?
F1 C26 C27 C28 179.5(14) . . . . ?
F1 C26 C31 C30 -178.5(12) . . . . ?
C2 C1 C8 C7 8.2(6) . . . . ?
C2 C1 C8 C9 -171.0(5) . . . . ?
C3 C2 C4 C5 177.8(5) . . . . ?
C4 C5 C7 C8 -5.6(6) . . . . ?
C7 C5 C4 C2 7.3(8) . . . . ?
C8 C1 C2 C3 174.1(4) . . . . ?
C8 C1 C2 C4 -7.6(7) . . . . ?
C10 P1 N1 Zr1 135.80(19) . . . . ?
C10 P1 N1 C1 -44.0(3) . . . . ?
C13 P1 N1 Zr1 -113.69(15) . . . . ?
C13 P1 N1 C1 66.5(2) . . . . ?
C13 P1 C10 C11 -53.5(4) . . . . ?
C13 P1 C10 C12 75.6(4) . . . . ?
C18 C17 C22 C21 -1.9(5) . . . . ?
C18 C19 C20 C21 -1.0(10) . . . . ?
C19 C20 C21 C22 1.9(10) . . . . ?
C20 C21 C22 C17 -0.4(7) . . . . ?
C22 C17 C18 C19 2.8(5) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C26 C31 C30 3(3) . . . . ?
C27 C28 C29 C30 0(3) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C26 -2(2) . . . . ?
C31 C26 C27 C28 -2(2) . . . . ?
F1A C26A C27A C28A -178.7(10) . . . . ?
F1A C26A C31A C30A 179.8(13) . . . . ?
C26A C27A C28A C29A -3.3(19) . . . . ?
C27A C26A C31A C30A -2.3(18) . . . . ?
C27A C28A C29A C30A 3(2) . . . . ?
C28A C29A C30A C31A -1(3) . . . . ?
C29A C30A C31A C26A 1(3) . . . . ?
C31A C26A C27A C28A 3.4(19) . . . . ?
