#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:11:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175638 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344798.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_4344798
loop_
_publ_author_name
'Plundrich, Gudrun T.'
'Wadepohl, Hubert'
'Gade, Lutz H.'
_publ_section_title
;
 Synthesis and Reactivity of Group 4 Metal Benzyl Complexes Supported by
 Carbazolide-Based PNP Pincer Ligands.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              353
_journal_paper_doi               10.1021/acs.inorgchem.5b02498
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'C48 H67 N P2 Zr, C3.5 H3.5'
_chemical_formula_sum            'C51.5 H71 N P2 Zr'
_chemical_formula_weight         857.25
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_gp35
_audit_creation_date             2015-10-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
'21.10.2015 18:08:25 CEST UTC+02:00  encif 1.36'
_cell_angle_alpha                99.162(7)
_cell_angle_beta                 91.086(6)
_cell_angle_gamma                96.061(10)
_cell_formula_units_Z            2
_cell_length_a                   9.824(5)
_cell_length_b                   12.521(6)
_cell_length_c                   20.151(8)
_cell_measurement_reflns_used    8035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.10
_cell_measurement_theta_min      2.29
_cell_volume                     2432(2)
_computing_cell_refinement
;
SAINT (see _computing_data_reduction). Includes estimated systematic errors
 of the unit cell constants from Monte Carlo simulations.
;
_computing_data_collection       'SMART-5.631 (Bruker AXS, 2003)'
_computing_data_reduction
'SAINT (Bruker AXS, 1997-2013),SADABS-2014_5 (Sheldrick and Bruker AXS, 1997-2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2014 (Giacovazzo et al., 2014)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.19
_diffrn_detector_type            CCD-PXL-KAF2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63462
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.535
_diffrn_reflns_theta_min         1.024
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (see _computing_data_reduction)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         16440
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+0.8687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14135
_reflns_number_total             16440
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02498_si_002.cif
_cod_data_source_block           ga_gp35_sq
_cod_original_cell_volume        2431.8(18)
_cod_original_formula_sum        'C51.50 H71 N P2 Zr'
_cod_database_code               4344798
_audit_block_refno               2453
_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   0.968
_shelx_estimated_absorpt_t_min   0.968
_shelxl_version_number           2014/7
_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. Restrained distances
 P1-C27A \\sim P1-C27B
 with sigma of 0.02
 C27A-C29A \\sim C27B-C29B \\sim C27A-C28 \\sim C27B-C28
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C28, C27A, C29A, C27B, C29B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C27B)=Sof(H27B)=Sof(C29B)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27A)=Sof(H27A)=Sof(C29A)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(1)
 Fixed Sof: C87(0.5) H87A(0.5) H87B(0.5) H87C(0.5)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C30(H30), C33(H33), C27A(H27A), C27B(H27B)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C48(H48A,H48B), C55(H55A,H55B)
5.c Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C28(H28D,H28E,H28F), C87(H87A,H87B,H87C)
5.d Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C9(H9), C11(H11), C50(H50), C51(H51), C52(H52), C53(H53),
 C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C82(H82), C83(H83)
5.e Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C29A(H29A,H29B,H29C), C29B(H29D,H29E,H29F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_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
Zr Zr 0.47629(2) 0.68897(2) 0.85608(2) 0.01036(3) Uani 1 1 d . . . . .
P1 P 0.53494(3) 0.85969(3) 0.78130(2) 0.01339(6) Uani 1 1 d D . . . .
P2 P 0.64210(3) 0.54288(2) 0.79985(2) 0.01196(6) Uani 1 1 d . . . . .
N1 N 0.36260(10) 0.64193(8) 0.76129(5) 0.01145(17) Uani 1 1 d . . . . .
C2 C 0.31287(12) 0.53140(9) 0.75639(6) 0.01104(19) Uani 1 1 d . . . . .
C3 C 0.36403(12) 0.46003(9) 0.79524(6) 0.01146(19) Uani 1 1 d . . . . .
C4 C 0.29222(12) 0.35622(10) 0.78770(6) 0.0133(2) Uani 1 1 d . . . . .
H4 H 0.3194 0.3068 0.8153 0.016 Uiso 1 1 calc R . . . .
C5 C 0.18095(12) 0.32098(9) 0.74100(6) 0.0132(2) Uani 1 1 d . . . . .
C6 C 0.14014(12) 0.39184(10) 0.69974(6) 0.0129(2) Uani 1 1 d . . . . .
H6 H 0.0686 0.3684 0.6666 0.015 Uiso 1 1 calc R . . . .
C7 C 0.20618(12) 0.49867(9) 0.70782(6) 0.0114(2) Uani 1 1 d . . . . .
C8 C 0.19153(12) 0.59394(9) 0.67685(6) 0.0119(2) Uani 1 1 d . . . . .
C9 C 0.10811(12) 0.61192(10) 0.62390(6) 0.0141(2) Uani 1 1 d . . . . .
H9 H 0.0427 0.5553 0.6021 0.017 Uiso 1 1 calc R . . . .
C10 C 0.12093(13) 0.71322(10) 0.60304(6) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.21567(13) 0.79593(10) 0.63857(6) 0.0150(2) Uani 1 1 d . . . . .
H11 H 0.2239 0.8652 0.6246 0.018 Uiso 1 1 calc R . . . .
C12 C 0.29818(12) 0.78212(10) 0.69310(6) 0.0130(2) Uani 1 1 d . . . . .
C13 C 0.28852(12) 0.67821(9) 0.71091(6) 0.0120(2) Uani 1 1 d . . . . .
C14 C 0.38487(13) 0.88083(10) 0.73141(6) 0.0153(2) Uani 1 1 d . . . . .
H14A H 0.3244 0.9221 0.7621 0.018 Uiso 1 1 calc R . . . .
H14B H 0.4170 0.9279 0.6985 0.018 Uiso 1 1 calc R . . . .
C15 C 0.48710(12) 0.49904(9) 0.83963(6) 0.0119(2) Uani 1 1 d . . . . .
H15 H 0.5031(17) 0.4535(13) 0.8703(8) 0.014 Uiso 1 1 d R . . . .
C16 C 0.11311(13) 0.20360(10) 0.73642(7) 0.0177(2) Uani 1 1 d . . . . .
C17 C 0.21780(17) 0.12369(12) 0.71335(10) 0.0329(4) Uani 1 1 d . . . . .
H17A H 0.2503 0.1355 0.6691 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.1744 0.0488 0.7103 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.2955 0.1358 0.7459 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.06278(16) 0.18432(12) 0.80551(8) 0.0280(3) Uani 1 1 d . . . . .
H18A H 0.1410 0.1945 0.8377 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.0176 0.1099 0.8020 0.042 Uiso 1 1 calc GR . . . .
H18C H -0.0024 0.2362 0.8210 0.042 Uiso 1 1 calc GR . . . .
C19 C -0.00931(15) 0.17780(12) 0.68605(9) 0.0271(3) Uani 1 1 d . . . . .
H19A H -0.0773 0.2285 0.6990 0.041 Uiso 1 1 calc GR . . . .
H19B H -0.0508 0.1031 0.6860 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.0218 0.1853 0.6409 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.04449(14) 0.73309(11) 0.53989(6) 0.0190(2) Uani 1 1 d . . . . .
C21 C 0.14200(18) 0.71709(18) 0.48131(8) 0.0367(4) Uani 1 1 d . . . . .
H21A H 0.2240 0.7696 0.4911 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.0957 0.7285 0.4399 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.1685 0.6430 0.4755 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.00052(19) 0.84844(13) 0.54894(9) 0.0324(4) Uani 1 1 d . . . . .
H22A H -0.0579 0.8591 0.5878 0.049 Uiso 1 1 calc GR . . . .
H22B H -0.0505 0.8580 0.5084 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.0819 0.9019 0.5564 0.049 Uiso 1 1 calc GR . . . .
C23 C -0.08442(17) 0.65293(14) 0.52158(8) 0.0296(3) Uani 1 1 d . . . . .
H23A H -0.0587 0.5787 0.5117 0.044 Uiso 1 1 calc GR . . . .
H23B H -0.1311 0.6704 0.4819 0.044 Uiso 1 1 calc GR . . . .
H23C H -0.1459 0.6584 0.5594 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.58512(15) 1.00014(11) 0.82760(7) 0.0222(3) Uani 1 1 d . . . . .
H24 H 0.6683 0.9965 0.8562 0.027 Uiso 1 1 calc R . . . .
C25 C 0.62371(19) 1.08716(14) 0.78366(9) 0.0353(4) Uani 1 1 d . . . . .
H25A H 0.7046 1.0691 0.7582 0.053 Uiso 1 1 calc GR . . . .
H25B H 0.6442 1.1583 0.8123 0.053 Uiso 1 1 calc GR . . . .
H25C H 0.5471 1.0897 0.7523 0.053 Uiso 1 1 calc GR . . . .
C26 C 0.47388(18) 1.03595(12) 0.87543(8) 0.0274(3) Uani 1 1 d . . . . .
H26A H 0.3941 1.0497 0.8494 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.5092 1.1027 0.9057 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.4469 0.9784 0.9019 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.80696(16) 0.83546(16) 0.75304(10) 0.0342(4) Uani 1 1 d D U . . .
H28A H 0.8329 0.8955 0.7900 0.051 Uiso 0.629(4) 1 calc R . P A 1
H28B H 0.7970 0.7665 0.7706 0.051 Uiso 0.629(4) 1 calc R . P A 1
H28C H 0.8782 0.8336 0.7196 0.051 Uiso 0.629(4) 1 calc R . P A 1
H28D H 0.8062 0.8046 0.7948 0.051 Uiso 0.371(4) 1 calc R . P A 2
H28E H 0.8757 0.8041 0.7236 0.051 Uiso 0.371(4) 1 calc R . P A 2
H28F H 0.8295 0.9146 0.7635 0.051 Uiso 0.371(4) 1 calc R . P A 2
C30 C 0.77905(13) 0.50407(10) 0.85218(7) 0.0166(2) Uani 1 1 d . . . . .
H30 H 0.7670 0.5430 0.8987 0.020 Uiso 1 1 calc R . . . .
C31 C 0.92133(14) 0.54815(14) 0.83303(8) 0.0278(3) Uani 1 1 d . . . . .
H31A H 0.9454 0.5057 0.7906 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.9886 0.5424 0.8685 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.9213 0.6246 0.8278 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.77362(17) 0.38391(12) 0.85892(10) 0.0318(4) Uani 1 1 d . . . . .
H32A H 0.6800 0.3564 0.8682 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.8358 0.3758 0.8959 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.8016 0.3424 0.8169 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.64000(14) 0.47351(11) 0.71106(6) 0.0178(2) Uani 1 1 d . . . . .
H33 H 0.5604 0.4977 0.6880 0.021 Uiso 1 1 calc R . . . .
C34 C 0.76662(17) 0.51008(14) 0.67382(8) 0.0296(3) Uani 1 1 d . . . . .
H34A H 0.7908 0.5887 0.6871 0.044 Uiso 1 1 calc GR . . . .
H34B H 0.7467 0.4934 0.6252 0.044 Uiso 1 1 calc GR . . . .
H34C H 0.8434 0.4716 0.6854 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.61525(17) 0.34915(12) 0.70080(8) 0.0268(3) Uani 1 1 d . . . . .
H35A H 0.6966 0.3201 0.7166 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.5971 0.3209 0.6529 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.5362 0.3269 0.7263 0.040 Uiso 1 1 calc GR . . . .
C48 C 0.28335(13) 0.66116(10) 0.91704(6) 0.0154(2) Uani 1 1 d . . . . .
H48A H 0.2189 0.5999 0.8939 0.018 Uiso 1 1 calc R . . . .
H48B H 0.3068 0.6477 0.9628 0.018 Uiso 1 1 calc R . . . .
C49 C 0.22707(12) 0.76673(10) 0.91897(6) 0.0150(2) Uani 1 1 d . . . . .
C50 C 0.23166(13) 0.84355(11) 0.97880(7) 0.0201(2) Uani 1 1 d . . . . .
H50 H 0.2717 0.8270 1.0187 0.024 Uiso 1 1 calc R . . . .
C51 C 0.17927(14) 0.94220(12) 0.98061(8) 0.0259(3) Uani 1 1 d . . . . .
H51 H 0.1812 0.9912 1.0219 0.031 Uiso 1 1 calc R . . . .
C52 C 0.12375(15) 0.97045(12) 0.92266(9) 0.0273(3) Uani 1 1 d . . . . .
H52 H 0.0893 1.0388 0.9239 0.033 Uiso 1 1 calc R . . . .
C53 C 0.11959(14) 0.89707(12) 0.86300(8) 0.0230(3) Uani 1 1 d . . . . .
H53 H 0.0823 0.9156 0.8230 0.028 Uiso 1 1 calc R . . . .
C54 C 0.16956(13) 0.79642(11) 0.86117(7) 0.0171(2) Uani 1 1 d . . . . .
H54 H 0.1646 0.7470 0.8200 0.020 Uiso 1 1 calc R . . . .
C55 C 0.59073(14) 0.81815(10) 0.93788(6) 0.0181(2) Uani 1 1 d . . . . .
H55A H 0.6467 0.8752 0.9185 0.022 Uiso 1 1 calc R . . . .
H55B H 0.5276 0.8522 0.9705 0.022 Uiso 1 1 calc R . . . .
C56 C 0.67596(13) 0.74702(10) 0.96789(6) 0.0145(2) Uani 1 1 d . . . . .
C57 C 0.81996(14) 0.75616(11) 0.96281(6) 0.0181(2) Uani 1 1 d . . . . .
H57 H 0.8633 0.8091 0.9389 0.022 Uiso 1 1 calc R . . . .
C58 C 0.89901(14) 0.68971(12) 0.99179(7) 0.0207(3) Uani 1 1 d . . . . .
H58 H 0.9959 0.6997 0.9892 0.025 Uiso 1 1 calc R . . . .
C59 C 0.83823(14) 0.60841(12) 1.02463(7) 0.0212(3) Uani 1 1 d . . . . .
H59 H 0.8928 0.5625 1.0442 0.025 Uiso 1 1 calc R . . . .
C60 C 0.69693(14) 0.59529(11) 1.02836(7) 0.0204(3) Uani 1 1 d . . . . .
H60 H 0.6543 0.5390 1.0499 0.025 Uiso 1 1 calc R . . . .
C61 C 0.61662(13) 0.66389(11) 1.00092(6) 0.0172(2) Uani 1 1 d . . . . .
H61 H 0.5200 0.6542 1.0046 0.021 Uiso 1 1 calc R . . . .
C27A C 0.6741(3) 0.8519(3) 0.72091(13) 0.0178(5) Uani 0.629(4) 1 d D U P A 1
H27A H 0.6864 0.9214 0.7022 0.021 Uiso 0.629(4) 1 calc R . P A 1
C29A C 0.6336(2) 0.75820(19) 0.66321(11) 0.0239(6) Uani 0.629(4) 1 d D U P A 1
H29A H 0.6065 0.6915 0.6816 0.036 Uiso 0.629(4) 1 calc GR . P A 1
H29B H 0.7117 0.7474 0.6343 0.036 Uiso 0.629(4) 1 calc GR . P A 1
H29C H 0.5566 0.7757 0.6368 0.036 Uiso 0.629(4) 1 calc GR . P A 1
C27B C 0.6553(5) 0.8072(5) 0.7149(2) 0.0201(9) Uani 0.371(4) 1 d D U P A 2
H27B H 0.6348 0.7262 0.7046 0.024 Uiso 0.371(4) 1 calc R . P A 2
C29B C 0.6456(5) 0.8518(4) 0.6490(2) 0.0298(11) Uani 0.371(4) 1 d D U P A 2
H29D H 0.5510 0.8377 0.6309 0.045 Uiso 0.371(4) 1 calc GR . P A 2
H29E H 0.7062 0.8161 0.6166 0.045 Uiso 0.371(4) 1 calc GR . P A 2
H29F H 0.6733 0.9304 0.6573 0.045 Uiso 0.371(4) 1 calc GR . P A 2
C81 C 0.47861(17) 0.39181(19) 0.50989(9) 0.0402(4) Uani 1 1 d . . . . .
C82 C 0.41788(17) 0.47208(19) 0.55092(8) 0.0411(5) Uani 1 1 d . . . . .
H82 H 0.3613 0.4532 0.5859 0.049 Uiso 1 1 calc R . . . .
C83 C 0.43895(17) 0.57797(19) 0.54125(9) 0.0417(5) Uani 1 1 d . . . . .
H83 H 0.3969 0.6320 0.5698 0.050 Uiso 1 1 calc R . . . .
C87 C 0.4508(4) 0.2893(3) 0.51920(17) 0.0306(6) Uani 0.5 1 d . . P . .
H87A H 0.5003 0.2420 0.4870 0.046 Uiso 0.5 1 calc R . P . .
H87B H 0.4793 0.2827 0.5651 0.046 Uiso 0.5 1 calc R . P . .
H87C H 0.3521 0.2675 0.5124 0.046 Uiso 0.5 1 calc R . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P2 Zr P1 101.44(3) . .
N1 Zr P1 73.21(4) . .
N1 Zr P2 83.31(4) . .
N1 Zr C15 80.02(4) . .
N1 Zr C48 92.50(5) . .
N1 Zr C55 151.67(4) . .
C15 Zr P1 136.69(3) . .
C15 Zr P2 41.12(3) . .
C48 Zr P1 125.84(3) . .
C48 Zr P2 129.10(4) . .
C48 Zr C15 88.10(4) . .
C55 Zr P1 80.16(5) . .
C55 Zr P2 111.79(5) . .
C55 Zr C15 127.33(5) . .
C55 Zr C48 95.37(5) . .
C14 P1 Zr 111.79(5) . .
C14 P1 C24 101.15(6) . .
C14 P1 C27A 104.41(10) . .
C14 P1 C27B 102.85(15) . .
C24 P1 Zr 118.66(5) . .
C24 P1 C27B 115.99(18) . .
C27A P1 Zr 119.30(10) . .
C27A P1 C24 99.02(11) . .
C27B P1 Zr 105.35(16) . .
C15 P2 Zr 59.19(5) . .
C15 P2 C30 103.38(7) . .
C15 P2 C33 110.25(6) . .
C30 P2 Zr 119.31(5) . .
C30 P2 C33 112.57(6) . .
C33 P2 Zr 128.11(4) . .
C2 N1 Zr 107.37(7) . .
C13 N1 Zr 145.46(8) . .
C13 N1 C2 104.23(9) . .
C3 C2 N1 124.19(11) . .
C3 C2 C7 122.86(11) . .
C7 C2 N1 112.95(10) . .
C2 C3 C15 118.75(10) . .
C4 C3 C2 115.50(11) . .
C4 C3 C15 125.75(11) . .
C3 C4 H4 118.4 . .
C3 C4 C5 123.26(11) . .
C5 C4 H4 118.4 . .
C4 C5 C16 118.06(11) . .
C6 C5 C4 119.28(11) . .
C6 C5 C16 122.62(11) . .
C5 C6 H6 120.4 . .
C5 C6 C7 119.11(11) . .
C7 C6 H6 120.4 . .
C2 C7 C6 119.68(11) . .
C2 C7 C8 105.06(10) . .
C6 C7 C8 135.26(11) . .
C9 C8 C7 132.72(11) . .
C9 C8 C13 121.02(11) . .
C13 C8 C7 106.24(10) . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.78(11) . .
C10 C9 H9 120.1 . .
C9 C10 C11 118.01(11) . .
C9 C10 C20 121.77(11) . .
C11 C10 C20 120.02(11) . .
C10 C11 H11 118.0 . .
C12 C11 C10 123.93(12) . .
C12 C11 H11 118.0 . .
C11 C12 C13 116.98(11) . .
C11 C12 C14 118.49(11) . .
C13 C12 C14 124.42(11) . .
N1 C13 C8 111.42(10) . .
C12 C13 N1 128.42(11) . .
C12 C13 C8 120.15(11) . .
P1 C14 H14A 107.7 . .
P1 C14 H14B 107.7 . .
C12 C14 P1 118.63(9) . .
C12 C14 H14A 107.7 . .
C12 C14 H14B 107.7 . .
H14A C14 H14B 107.1 . .
Zr C15 H15 130.4(10) . .
P2 C15 Zr 79.69(5) . .
P2 C15 H15 112.0(10) . .
C3 C15 Zr 100.89(7) . .
C3 C15 P2 117.08(9) . .
C3 C15 H15 113.4(10) . .
C5 C16 C17 109.54(11) . .
C18 C16 C5 109.89(11) . .
C18 C16 C17 109.02(13) . .
C19 C16 C5 112.57(11) . .
C19 C16 C17 107.54(12) . .
C19 C16 C18 108.19(12) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C10 C20 C21 107.41(12) . .
C10 C20 C22 111.31(11) . .
C22 C20 C21 110.07(14) . .
C23 C20 C10 112.55(12) . .
C23 C20 C21 107.93(13) . .
C23 C20 C22 107.52(13) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
P1 C24 H24 106.7 . .
C25 C24 P1 115.63(11) . .
C25 C24 H24 106.7 . .
C26 C24 P1 110.61(10) . .
C26 C24 H24 106.7 . .
C26 C24 C25 110.02(14) . .
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 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
H28D C28 H28E 109.5 . .
H28D C28 H28F 109.5 . .
H28E C28 H28F 109.5 . .
C27A C28 H28A 109.5 . .
C27A C28 H28B 109.5 . .
C27A C28 H28C 109.5 . .
C27B C28 H28D 109.5 . .
C27B C28 H28E 109.5 . .
C27B C28 H28F 109.5 . .
P2 C30 H30 105.2 . .
C31 C30 P2 112.05(10) . .
C31 C30 H30 105.2 . .
C31 C30 C32 111.12(12) . .
C32 C30 P2 116.88(9) . .
C32 C30 H30 105.2 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
P2 C33 H33 105.8 . .
C34 C33 P2 112.80(10) . .
C34 C33 H33 105.8 . .
C35 C33 P2 115.42(10) . .
C35 C33 H33 105.8 . .
C35 C33 C34 110.32(12) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Zr C48 H48A 111.6 . .
Zr C48 H48B 111.6 . .
H48A C48 H48B 109.4 . .
C49 C48 Zr 100.76(8) . .
C49 C48 H48A 111.6 . .
C49 C48 H48B 111.6 . .
C50 C49 C48 121.55(12) . .
C54 C49 C48 121.62(11) . .
C54 C49 C50 116.81(12) . .
C49 C50 H50 119.2 . .
C51 C50 C49 121.58(14) . .
C51 C50 H50 119.2 . .
C50 C51 H51 119.7 . .
C50 C51 C52 120.70(13) . .
C52 C51 H51 119.7 . .
C51 C52 H52 120.6 . .
C53 C52 C51 118.89(14) . .
C53 C52 H52 120.6 . .
C52 C53 H53 119.7 . .
C52 C53 C54 120.68(14) . .
C54 C53 H53 119.7 . .
C49 C54 H54 119.3 . .
C53 C54 C49 121.32(13) . .
C53 C54 H54 119.3 . .
Zr C55 H55A 112.1 . .
Zr C55 H55B 112.1 . .
H55A C55 H55B 109.7 . .
C56 C55 Zr 98.47(8) . .
C56 C55 H55A 112.1 . .
C56 C55 H55B 112.1 . .
C57 C56 C55 121.98(12) . .
C61 C56 C55 121.12(12) . .
C61 C56 C57 116.86(12) . .
C56 C57 H57 119.3 . .
C58 C57 C56 121.46(12) . .
C58 C57 H57 119.3 . .
C57 C58 H58 119.7 . .
C57 C58 C59 120.67(13) . .
C59 C58 H58 119.7 . .
C58 C59 H59 120.5 . .
C60 C59 C58 119.02(13) . .
C60 C59 H59 120.5 . .
C59 C60 H60 119.6 . .
C59 C60 C61 120.72(13) . .
C61 C60 H60 119.6 . .
C56 C61 H61 119.4 . .
C60 C61 C56 121.21(12) . .
C60 C61 H61 119.4 . .
P1 C27A H27A 108.6 . .
C28 C27A P1 112.21(17) . .
C28 C27A H27A 108.6 . .
C28 C27A C29A 109.5(2) . .
C29A C27A P1 109.17(19) . .
C29A C27A H27A 108.6 . .
C27A C29A H29A 109.5 . .
C27A C29A H29B 109.5 . .
C27A C29A H29C 109.5 . .
H29A C29A H29B 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
P1 C27B H27B 108.0 . .
C28 C27B P1 103.7(3) . .
C28 C27B H27B 108.0 . .
C29B C27B P1 115.2(3) . .
C29B C27B C28 113.6(4) . .
C29B C27B H27B 108.0 . .
C27B C29B H29D 109.5 . .
C27B C29B H29E 109.5 . .
C27B C29B H29F 109.5 . .
H29D C29B H29E 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C82 C81 C83 118.5(2) . 2_666
C87 C81 C82 118.4(2) . .
C87 C81 C83 123.0(2) . 2_666
C81 C82 H82 119.8 . .
C83 C82 C81 120.42(17) . .
C83 C82 H82 119.8 . .
C81 C83 H83 119.5 2_666 .
C82 C83 C81 121.08(18) . 2_666
C82 C83 H83 119.5 . .
C81 C87 H87A 109.5 . .
C81 C87 H87B 109.5 . .
C81 C87 H87C 109.5 . .
H87A C87 H87B 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr P1 2.8232(9) .
Zr P2 2.7060(8) .
Zr N1 2.1597(12) .
Zr C15 2.3623(16) .
Zr C48 2.3039(15) .
Zr C55 2.3010(14) .
P1 C14 1.8345(14) .
P1 C24 1.8664(15) .
P1 C27A 1.847(3) .
P1 C27B 1.888(5) .
P2 C15 1.8089(14) .
P2 C30 1.8455(14) .
P2 C33 1.8591(14) .
N1 C2 1.4055(16) .
N1 C13 1.3985(15) .
C2 C3 1.4024(16) .
C2 C7 1.4025(16) .
C3 C4 1.3964(17) .
C3 C15 1.4817(17) .
C4 H4 0.9500 .
C4 C5 1.4149(17) .
C5 C6 1.3916(17) .
C5 C16 1.5363(18) .
C6 H6 0.9500 .
C6 C7 1.4072(17) .
C7 C8 1.4502(17) .
C8 C9 1.3940(17) .
C8 C13 1.4229(17) .
C9 H9 0.9500 .
C9 C10 1.3927(18) .
C10 C11 1.4094(18) .
C10 C20 1.5327(18) .
C11 H11 0.9500 .
C11 C12 1.3968(17) .
C12 C13 1.3980(17) .
C12 C14 1.5158(18) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15 0.927(17) .
C16 C17 1.537(2) .
C16 C18 1.533(2) .
C16 C19 1.5324(19) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.536(2) .
C20 C22 1.535(2) .
C20 C23 1.531(2) .
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 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24 1.0000 .
C24 C25 1.532(2) .
C24 C26 1.526(2) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28D 0.9800 .
C28 H28E 0.9800 .
C28 H28F 0.9800 .
C28 C27A 1.494(3) .
C28 C27B 1.642(5) .
C30 H30 1.0000 .
C30 C31 1.527(2) .
C30 C32 1.528(2) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 1.0000 .
C33 C34 1.531(2) .
C33 C35 1.530(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.4810(18) .
C49 C50 1.4144(18) .
C49 C54 1.4040(19) .
C50 H50 0.9500 .
C50 C51 1.383(2) .
C51 H51 0.9500 .
C51 C52 1.391(2) .
C52 H52 0.9500 .
C52 C53 1.389(2) .
C53 H53 0.9500 .
C53 C54 1.3954(19) .
C54 H54 0.9500 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C55 C56 1.4731(18) .
C56 C57 1.4142(19) .
C56 C61 1.4047(18) .
C57 H57 0.9500 .
C57 C58 1.382(2) .
C58 H58 0.9500 .
C58 C59 1.390(2) .
C59 H59 0.9500 .
C59 C60 1.385(2) .
C60 H60 0.9500 .
C60 C61 1.3943(19) .
C61 H61 0.9500 .
C27A H27A 1.0000 .
C27A C29A 1.528(4) .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C27B H27B 1.0000 .
C27B C29B 1.525(6) .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C81 C82 1.389(3) .
C81 C83 1.397(3) 2_666
C81 C87 1.327(4) .
C82 H82 0.9500 .
C82 C83 1.366(3) .
C83 C81 1.397(3) 2_666
C83 H83 0.9500 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zr P1 C14 C12 -43.90(11) . .
Zr P1 C24 C25 176.47(10) . .
Zr P1 C24 C26 -57.66(11) . .
Zr P1 C27A C28 -54.8(2) . .
Zr P1 C27A C29A 66.8(2) . .
Zr P1 C27B C28 -85.6(3) . .
Zr P1 C27B C29B 149.6(3) . .
Zr P2 C15 C3 97.05(9) . .
Zr P2 C30 C31 -110.11(10) . .
Zr P2 C30 C32 120.00(11) . .
Zr P2 C33 C34 111.95(11) . .
Zr P2 C33 C35 -119.98(10) . .
Zr N1 C2 C3 -17.85(13) . .
Zr N1 C2 C7 162.59(8) . .
Zr N1 C13 C8 -153.69(11) . .
Zr N1 C13 C12 25.0(2) . .
Zr C48 C49 C50 -108.32(11) . .
Zr C48 C49 C54 70.15(12) . .
Zr C55 C56 C57 112.67(11) . .
Zr C55 C56 C61 -64.95(12) . .
N1 C2 C3 C4 173.91(11) . .
N1 C2 C3 C15 -6.41(17) . .
N1 C2 C7 C6 -176.25(10) . .
N1 C2 C7 C8 3.18(13) . .
C2 N1 C13 C8 2.02(12) . .
C2 N1 C13 C12 -179.28(12) . .
C2 C3 C4 C5 4.24(17) . .
C2 C3 C15 Zr 23.92(12) . .
C2 C3 C15 P2 -59.98(13) . .
C2 C7 C8 C9 176.78(12) . .
C2 C7 C8 C13 -1.75(12) . .
C3 C2 C7 C6 4.19(17) . .
C3 C2 C7 C8 -176.38(10) . .
C3 C4 C5 C6 0.48(18) . .
C3 C4 C5 C16 178.40(11) . .
C4 C3 C15 Zr -156.45(10) . .
C4 C3 C15 P2 119.66(12) . .
C4 C5 C6 C7 -3.14(17) . .
C4 C5 C16 C17 -62.73(16) . .
C4 C5 C16 C18 57.02(15) . .
C4 C5 C16 C19 177.68(12) . .
C5 C6 C7 C2 0.92(17) . .
C5 C6 C7 C8 -178.30(12) . .
C6 C5 C16 C17 115.12(14) . .
C6 C5 C16 C18 -125.13(13) . .
C6 C5 C16 C19 -4.48(18) . .
C6 C7 C8 C9 -3.9(2) . .
C6 C7 C8 C13 177.55(13) . .
C7 C2 C3 C4 -6.57(16) . .
C7 C2 C3 C15 173.10(10) . .
C7 C8 C9 C10 -177.30(12) . .
C7 C8 C13 N1 -0.18(13) . .
C7 C8 C13 C12 -179.00(10) . .
C8 C9 C10 C11 -2.38(17) . .
C8 C9 C10 C20 172.45(11) . .
C9 C8 C13 N1 -178.92(10) . .
C9 C8 C13 C12 2.26(17) . .
C9 C10 C11 C12 0.51(18) . .
C9 C10 C20 C21 -94.48(16) . .
C9 C10 C20 C22 144.96(14) . .
C9 C10 C20 C23 24.18(17) . .
C10 C11 C12 C13 2.68(18) . .
C10 C11 C12 C14 -173.67(11) . .
C11 C10 C20 C21 80.24(16) . .
C11 C10 C20 C22 -40.32(17) . .
C11 C10 C20 C23 -161.10(12) . .
C11 C12 C13 N1 177.42(11) . .
C11 C12 C13 C8 -3.98(17) . .
C11 C12 C14 P1 -158.36(10) . .
C13 N1 C2 C3 176.29(11) . .
C13 N1 C2 C7 -3.26(13) . .
C13 C8 C9 C10 1.05(17) . .
C13 C12 C14 P1 25.58(16) . .
C14 P1 C24 C25 -60.93(13) . .
C14 P1 C24 C26 64.95(11) . .
C14 P1 C27A C28 179.51(17) . .
C14 P1 C27A C29A -58.9(2) . .
C14 P1 C27B C28 157.2(2) . .
C14 P1 C27B C29B 32.4(4) . .
C14 C12 C13 N1 -6.5(2) . .
C14 C12 C13 C8 172.13(11) . .
C15 P2 C30 C31 -172.07(10) . .
C15 P2 C30 C32 58.05(12) . .
C15 P2 C33 C34 178.09(10) . .
C15 P2 C33 C35 -53.84(12) . .
C15 C3 C4 C5 -175.41(11) . .
C16 C5 C6 C7 179.04(11) . .
C20 C10 C11 C12 -174.41(12) . .
C24 P1 C14 C12 -171.14(10) . .
C24 P1 C27A C28 75.5(2) . .
C24 P1 C27A C29A -162.98(17) . .
C24 P1 C27B C28 47.8(3) . .
C24 P1 C27B C29B -77.0(4) . .
C30 P2 C15 Zr 116.36(5) . .
C30 P2 C15 C3 -146.59(9) . .
C30 P2 C33 C34 -67.05(12) . .
C30 P2 C33 C35 61.02(12) . .
C33 P2 C15 Zr -123.09(5) . .
C33 P2 C15 C3 -26.05(11) . .
C33 P2 C30 C31 68.98(11) . .
C33 P2 C30 C32 -60.90(13) . .
C48 C49 C50 C51 179.92(12) . .
C48 C49 C54 C53 -178.50(12) . .
C49 C50 C51 C52 -2.0(2) . .
C50 C49 C54 C53 0.04(18) . .
C50 C51 C52 C53 1.1(2) . .
C51 C52 C53 C54 0.3(2) . .
C52 C53 C54 C49 -0.9(2) . .
C54 C49 C50 C51 1.38(19) . .
C55 C56 C57 C58 179.30(12) . .
C55 C56 C61 C60 178.91(12) . .
C56 C57 C58 C59 2.7(2) . .
C57 C56 C61 C60 1.18(18) . .
C57 C58 C59 C60 -0.5(2) . .
C58 C59 C60 C61 -1.3(2) . .
C59 C60 C61 C56 1.0(2) . .
C61 C56 C57 C58 -2.99(18) . .
C27A P1 C14 C12 86.41(14) . .
C27A P1 C24 C25 45.82(15) . .
C27A P1 C24 C26 171.69(12) . .
C27B P1 C14 C12 68.7(2) . .
C27B P1 C24 C25 49.5(2) . .
C27B P1 C24 C26 175.33(17) . .
C81 C82 C83 C81 0.1(3) . 2_666
C83 C81 C82 C83 -0.1(3) 2_666 .
C87 C81 C82 C83 -177.2(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 152 55 'disordered Toluene'
