#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:11:54 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175638 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344801.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_4344801
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         'C67 H66 K N P2 Zr, 2(C7 H8)'
_chemical_formula_sum            'C81 H82 K N P2 Zr'
_chemical_formula_weight         1261.73
_chemical_properties_physical    air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_gp15
_audit_creation_date             2013-11-14
_audit_update_record             'Thu Nov 14 15:32:24 CET 2013'
_cell_angle_alpha                90
_cell_angle_beta                 102.907(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.702(7)
_cell_length_b                   19.615(9)
_cell_length_c                   24.125(11)
_cell_measurement_reflns_used    7724
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      2.52
_cell_volume                     6781(5)
_computing_cell_refinement
;
SAINT 8.x (Bruker AXS, 1997-2012). 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 8.x (Bruker AXS, 1997-2011)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-13); encifer 1.4 (CCDC, 2011)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil'
_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 0.996
_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           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            173546
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.506
_diffrn_reflns_theta_min         1.352
_diffrn_source                   'sealed X-Ray tube (Mo)'
_diffrn_source_type              'fine focus tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         22493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+4.1493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17244
_reflns_number_total             22493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02498_si_002.cif
_cod_data_source_block           ga_gp15
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4344801
_audit_block_refno               1906
_audit_block_usercomment         GP609
_shelxl_version_number           2013-4
_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   0.940
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C48(H48A,H48B), C62(H62A,H62B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31),
 C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C73(H73), C74(H74), C76(H76), C78(H78), C80(H80), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86)
2.c 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), C1(H1A,H1B,H1C), C87(H87A,
 H87B,H87C)
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Zr1 Zr 0.35576(2) 0.61074(2) 0.24416(2) 0.01006(3) Uani 1 1 d .
K1 K 0.34989(2) 0.40077(2) 0.29354(2) 0.01656(6) Uani 1 1 d .
P1 P 0.43947(3) 0.65649(2) 0.15440(2) 0.01150(7) Uani 1 1 d .
P2 P 0.50212(3) 0.66675(2) 0.32334(2) 0.01344(7) Uani 1 1 d .
N1 N 0.48818(8) 0.54891(6) 0.24372(5) 0.0112(2) Uani 1 1 d .
C2 C 0.50725(9) 0.51020(7) 0.29272(6) 0.0115(2) Uani 1 1 d .
C3 C 0.47773(10) 0.52895(7) 0.34213(6) 0.0126(3) Uani 1 1 d .
C4 C 0.49435(10) 0.48157(8) 0.38603(6) 0.0148(3) Uani 1 1 d .
H4 H 0.4730(13) 0.4928(10) 0.4200(8) 0.018 Uiso 1 1 d R
C5 C 0.54118(10) 0.41869(8) 0.38272(6) 0.0149(3) Uani 1 1 d .
C6 C 0.57192(10) 0.40319(8) 0.33358(6) 0.0148(3) Uani 1 1 d .
H6 H 0.6029(13) 0.3628(10) 0.3303(8) 0.018 Uiso 1 1 d R
C7 C 0.55454(10) 0.44914(7) 0.28763(6) 0.0123(2) Uani 1 1 d .
C8 C 0.56796(9) 0.44972(7) 0.23006(6) 0.0116(2) Uani 1 1 d .
C9 C 0.60544(10) 0.40304(7) 0.19769(6) 0.0135(3) Uani 1 1 d .
H9 H 0.6347 0.3628 0.2150 0.016 Uiso 1 1 calc R
C10 C 0.60035(10) 0.41494(7) 0.14016(6) 0.0127(3) Uani 1 1 d .
C11 C 0.55800(10) 0.47582(7) 0.11674(6) 0.0131(3) Uani 1 1 d .
H11 H 0.5554 0.4846 0.0777 0.016 Uiso 1 1 calc R
C12 C 0.51956(9) 0.52408(7) 0.14713(6) 0.0119(2) Uani 1 1 d .
C13 C 0.52537(9) 0.51141(7) 0.20512(6) 0.0115(2) Uani 1 1 d .
C14 C 0.46898(10) 0.58378(7) 0.11446(6) 0.0127(2) Uani 1 1 d .
H14A H 0.4103 0.5663 0.0901 0.015 Uiso 1 1 calc R
H14B H 0.5078 0.6009 0.0888 0.015 Uiso 1 1 calc R
C15 C 0.43326(10) 0.59655(7) 0.34082(6) 0.0138(3) Uani 1 1 d .
H15 H 0.4051(13) 0.6046(9) 0.3721(8) 0.017 Uiso 1 1 d R
C16 C 0.55994(11) 0.37172(8) 0.43498(7) 0.0193(3) Uani 1 1 d .
C17 C 0.46829(13) 0.35500(11) 0.45237(8) 0.0319(4) Uani 1 1 d .
H17A H 0.4391 0.3973 0.4613 0.048 Uiso 1 1 calc GR
H17B H 0.4812 0.3254 0.4859 0.048 Uiso 1 1 calc GR
H17C H 0.4260 0.3316 0.4210 0.048 Uiso 1 1 calc GR
C18 C 0.62657(13) 0.40812(10) 0.48420(7) 0.0269(4) Uani 1 1 d .
H18A H 0.6850 0.4189 0.4729 0.040 Uiso 1 1 calc GR
H18B H 0.6397 0.3783 0.5176 0.040 Uiso 1 1 calc GR
H18C H 0.5975 0.4503 0.4934 0.040 Uiso 1 1 calc GR
C19 C 0.60532(16) 0.30439(10) 0.42362(8) 0.0323(4) Uani 1 1 d .
H19A H 0.5650 0.2812 0.3913 0.049 Uiso 1 1 calc GR
H19B H 0.6138 0.2753 0.4574 0.049 Uiso 1 1 calc GR
H19C H 0.6661 0.3136 0.4149 0.049 Uiso 1 1 calc GR
C20 C 0.63631(11) 0.36141(8) 0.10402(6) 0.0164(3) Uani 1 1 d .
C21 C 0.74027(12) 0.34781(11) 0.12786(8) 0.0308(4) Uani 1 1 d .
H21A H 0.7757 0.3898 0.1263 0.046 Uiso 1 1 calc GR
H21B H 0.7618 0.3125 0.1051 0.046 Uiso 1 1 calc GR
H21C H 0.7498 0.3324 0.1674 0.046 Uiso 1 1 calc GR
C22 C 0.58220(14) 0.29469(9) 0.10535(8) 0.0277(4) Uani 1 1 d .
H22A H 0.5902 0.2793 0.1448 0.042 Uiso 1 1 calc GR
H22B H 0.6061 0.2598 0.0832 0.042 Uiso 1 1 calc GR
H22C H 0.5158 0.3024 0.0889 0.042 Uiso 1 1 calc GR
C23 C 0.62239(14) 0.38327(9) 0.04195(7) 0.0267(4) Uani 1 1 d .
H23A H 0.5561 0.3923 0.0263 0.040 Uiso 1 1 calc GR
H23B H 0.6436 0.3468 0.0201 0.040 Uiso 1 1 calc GR
H23C H 0.6586 0.4247 0.0396 0.040 Uiso 1 1 calc GR
C24 C 0.54765(11) 0.70547(8) 0.17280(6) 0.0162(3) Uani 1 1 d .
C25 C 0.63207(12) 0.68017(10) 0.16465(7) 0.0241(3) Uani 1 1 d .
H25 H 0.6349 0.6355 0.1499 0.029 Uiso 1 1 calc R
C26 C 0.71265(13) 0.72002(12) 0.17797(8) 0.0341(5) Uani 1 1 d .
H26 H 0.7702 0.7023 0.1726 0.041 Uiso 1 1 calc R
C27 C 0.70874(14) 0.78510(11) 0.19895(8) 0.0348(5) Uani 1 1 d .
H27 H 0.7634 0.8124 0.2073 0.042 Uiso 1 1 calc R
C28 C 0.62590(14) 0.81061(10) 0.20782(8) 0.0310(4) Uani 1 1 d .
H28 H 0.6236 0.8554 0.2224 0.037 Uiso 1 1 calc R
C29 C 0.54558(12) 0.77090(8) 0.19539(7) 0.0226(3) Uani 1 1 d .
H29 H 0.4889 0.7884 0.2023 0.027 Uiso 1 1 calc R
C30 C 0.36913(10) 0.70511(7) 0.09529(6) 0.0135(3) Uani 1 1 d .
C31 C 0.40302(12) 0.75907(8) 0.06812(7) 0.0181(3) Uani 1 1 d .
H31 H 0.4661 0.7731 0.0806 0.022 Uiso 1 1 calc R
C32 C 0.34464(13) 0.79244(8) 0.02276(7) 0.0223(3) Uani 1 1 d .
H32 H 0.3680 0.8294 0.0045 0.027 Uiso 1 1 calc R
C33 C 0.25237(13) 0.77188(8) 0.00409(7) 0.0233(3) Uani 1 1 d .
H33 H 0.2126 0.7949 -0.0267 0.028 Uiso 1 1 calc R
C34 C 0.21851(12) 0.71777(9) 0.03035(7) 0.0212(3) Uani 1 1 d .
H34 H 0.1557 0.7034 0.0174 0.025 Uiso 1 1 calc R
C35 C 0.27639(11) 0.68459(8) 0.07564(6) 0.0161(3) Uani 1 1 d .
H35 H 0.2528 0.6475 0.0935 0.019 Uiso 1 1 calc R
C36 C 0.48448(11) 0.74004(8) 0.36668(6) 0.0171(3) Uani 1 1 d .
C37 C 0.42790(14) 0.74046(9) 0.40562(7) 0.0242(3) Uani 1 1 d .
H37 H 0.4007 0.6991 0.4146 0.029 Uiso 1 1 calc R
C38 C 0.41055(14) 0.80126(9) 0.43176(7) 0.0280(4) Uani 1 1 d .
H38 H 0.3719 0.8009 0.4585 0.034 Uiso 1 1 calc R
C39 C 0.44921(13) 0.86181(9) 0.41890(8) 0.0287(4) Uani 1 1 d .
H39 H 0.4369 0.9031 0.4365 0.034 Uiso 1 1 calc R
C40 C 0.50611(13) 0.86206(10) 0.38009(10) 0.0327(4) Uani 1 1 d .
H40 H 0.5332 0.9035 0.3713 0.039 Uiso 1 1 calc R
C41 C 0.52344(12) 0.80166(9) 0.35413(9) 0.0267(4) Uani 1 1 d .
H41 H 0.5623 0.8022 0.3275 0.032 Uiso 1 1 calc R
C42 C 0.62493(11) 0.64421(7) 0.34881(7) 0.0163(3) Uani 1 1 d .
C43 C 0.65420(11) 0.60646(8) 0.39871(7) 0.0202(3) Uani 1 1 d .
H43 H 0.6106 0.5942 0.4207 0.024 Uiso 1 1 calc R
C44 C 0.74712(12) 0.58677(9) 0.41622(8) 0.0269(4) Uani 1 1 d .
H44 H 0.7665 0.5602 0.4497 0.032 Uiso 1 1 calc R
C45 C 0.81109(13) 0.60561(10) 0.38513(9) 0.0328(4) Uani 1 1 d .
H45 H 0.8747 0.5929 0.3976 0.039 Uiso 1 1 calc R
C46 C 0.78243(13) 0.64311(11) 0.33552(9) 0.0322(4) Uani 1 1 d .
H46 H 0.8266 0.6560 0.3141 0.039 Uiso 1 1 calc R
C47 C 0.68930(12) 0.66197(9) 0.31708(8) 0.0236(3) Uani 1 1 d .
H47 H 0.6698 0.6870 0.2828 0.028 Uiso 1 1 calc R
C48 C 0.22247(10) 0.59258(7) 0.28128(7) 0.0153(3) Uani 1 1 d .
H48A H 0.2244 0.6267 0.3117 0.018 Uiso 1 1 calc R
H48B H 0.1676 0.6038 0.2506 0.018 Uiso 1 1 calc R
C49 C 0.20356(10) 0.52602(8) 0.30471(7) 0.0158(3) Uani 1 1 d .
C50 C 0.24171(12) 0.50758(8) 0.36169(7) 0.0193(3) Uani 1 1 d .
H50 H 0.2773(14) 0.5398(10) 0.3871(8) 0.023 Uiso 1 1 d R
C51 C 0.22674(13) 0.44361(9) 0.38283(8) 0.0234(3) Uani 1 1 d .
H51 H 0.2524(15) 0.4342(11) 0.4205(9) 0.028 Uiso 1 1 d R
C52 C 0.17318(13) 0.39487(9) 0.34816(8) 0.0256(4) Uani 1 1 d .
H52 H 0.1635(15) 0.3530(11) 0.3641(9) 0.031 Uiso 1 1 d R
C53 C 0.13359(12) 0.41199(9) 0.29200(8) 0.0231(3) Uani 1 1 d .
H53 H 0.0955(15) 0.3804(11) 0.2681(9) 0.028 Uiso 1 1 d R
C54 C 0.14785(11) 0.47617(8) 0.27087(7) 0.0185(3) Uani 1 1 d .
H54 H 0.1193(14) 0.4874(10) 0.2332(9) 0.022 Uiso 1 1 d R
C55 C 0.29624(10) 0.51655(8) 0.18564(6) 0.0151(3) Uani 1 1 d .
H55A H 0.3500(13) 0.4874(10) 0.1869(8) 0.018 Uiso 1 1 d R
H55B H 0.2622(13) 0.4972(10) 0.2135(8) 0.018 Uiso 1 1 d R
C56 C 0.23528(10) 0.51816(7) 0.12776(6) 0.0153(3) Uani 1 1 d .
C57 C 0.26533(12) 0.49053(8) 0.08125(7) 0.0197(3) Uani 1 1 d .
H57 H 0.3240 0.4680 0.0876 0.024 Uiso 1 1 calc R
C58 C 0.21145(13) 0.49528(9) 0.02627(7) 0.0274(4) Uani 1 1 d .
H58 H 0.2339 0.4765 -0.0044 0.033 Uiso 1 1 calc R
C59 C 0.12547(14) 0.52713(10) 0.01578(8) 0.0314(4) Uani 1 1 d .
H59 H 0.0894 0.5314 -0.0220 0.038 Uiso 1 1 calc R
C60 C 0.09246(12) 0.55286(9) 0.06121(8) 0.0283(4) Uani 1 1 d .
H60 H 0.0327 0.5737 0.0545 0.034 Uiso 1 1 calc R
C61 C 0.14629(11) 0.54838(8) 0.11650(7) 0.0205(3) Uani 1 1 d .
H61 H 0.1225 0.5660 0.1471 0.025 Uiso 1 1 calc R
C62 C 0.28825(11) 0.71865(8) 0.21860(7) 0.0171(3) Uani 1 1 d .
H62A H 0.3405 0.7504 0.2183 0.021 Uiso 1 1 calc R
H62B H 0.2526 0.7148 0.1787 0.021 Uiso 1 1 calc R
C63 C 0.22633(10) 0.75305(7) 0.25029(6) 0.0146(3) Uani 1 1 d .
C64 C 0.12869(11) 0.74401(8) 0.23636(8) 0.0219(3) Uani 1 1 d .
H64 H 0.1016 0.7153 0.2053 0.026 Uiso 1 1 calc R
C65 C 0.07135(12) 0.77600(9) 0.26684(9) 0.0288(4) Uani 1 1 d .
H65 H 0.0059 0.7683 0.2568 0.035 Uiso 1 1 calc R
C66 C 0.10808(13) 0.81904(10) 0.31173(8) 0.0296(4) Uani 1 1 d .
H66 H 0.0685 0.8411 0.3323 0.036 Uiso 1 1 calc R
C67 C 0.20389(13) 0.82933(9) 0.32609(7) 0.0249(4) Uani 1 1 d .
H67 H 0.2302 0.8587 0.3568 0.030 Uiso 1 1 calc R
C68 C 0.26159(11) 0.79702(8) 0.29589(7) 0.0172(3) Uani 1 1 d .
H68 H 0.3269 0.8049 0.3064 0.021 Uiso 1 1 calc R
C1 C 0.1561(2) 0.78076(19) 0.50830(16) 0.0847(11) Uani 1 1 d .
H1A H 0.1798 0.8026 0.4778 0.127 Uiso 1 1 calc GR
H1B H 0.2034 0.7834 0.5440 0.127 Uiso 1 1 calc GR
H1C H 0.0993 0.8042 0.5128 0.127 Uiso 1 1 calc GR
C73 C 0.0912(2) 0.5707(2) 0.4653(2) 0.0918(13) Uani 1 1 d .
H73 H 0.0766 0.5244 0.4557 0.110 Uiso 1 1 calc R
C74 C 0.12741(19) 0.68377(19) 0.43831(12) 0.0651(9) Uani 1 1 d .
H74 H 0.1376 0.7148 0.4101 0.078 Uiso 1 1 calc R
C76 C 0.0980(2) 0.5945(2) 0.5216(2) 0.0843(11) Uani 1 1 d .
H76 H 0.0875 0.5644 0.5504 0.101 Uiso 1 1 calc R
C78 C 0.1068(2) 0.6177(2) 0.42401(17) 0.0795(12) Uani 1 1 d .
H78 H 0.1028 0.6031 0.3860 0.095 Uiso 1 1 calc R
C79 C 0.13386(18) 0.70661(17) 0.49321(12) 0.0599(8) Uani 1 1 d .
C80 C 0.12016(19) 0.66213(19) 0.53392(13) 0.0652(9) Uani 1 1 d .
H80 H 0.1260 0.6780 0.5718 0.078 Uiso 1 1 calc R
C81 C 0.61146(15) 0.04660(10) 0.27465(11) 0.0397(5) Uani 1 1 d .
C82 C 0.54985(13) 0.09312(10) 0.29039(11) 0.0373(5) Uani 1 1 d .
H82 H 0.4961 0.1073 0.2631 0.045 Uiso 1 1 calc R
C83 C 0.56570(14) 0.11882(11) 0.34494(11) 0.0392(5) Uani 1 1 d .
H83 H 0.5225 0.1500 0.3549 0.047 Uiso 1 1 calc R
C84 C 0.64412(15) 0.09950(14) 0.38542(11) 0.0477(6) Uani 1 1 d .
H84 H 0.6548 0.1167 0.4231 0.057 Uiso 1 1 calc R
C85 C 0.70656(16) 0.05452(15) 0.36958(12) 0.0561(8) Uani 1 1 d .
H85 H 0.7609 0.0412 0.3967 0.067 Uiso 1 1 calc R
C86 C 0.69104(16) 0.02893(13) 0.31519(12) 0.0509(7) Uani 1 1 d .
H86 H 0.7353 -0.0012 0.3052 0.061 Uiso 1 1 calc R
C87 C 0.59095(18) 0.01635(13) 0.21598(12) 0.0526(7) Uani 1 1 d .
H87A H 0.5504 -0.0235 0.2149 0.079 Uiso 1 1 calc GR
H87B H 0.6495 0.0025 0.2062 0.079 Uiso 1 1 calc GR
H87C H 0.5595 0.0504 0.1885 0.079 Uiso 1 1 calc GR
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'
K K 0.2009 0.2494 '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
P1 Zr1 K1 123.305(10) . .
P2 Zr1 K1 104.49(2) . .
P2 Zr1 P1 89.91(3) . .
N1 Zr1 K1 64.16(4) . .
N1 Zr1 P1 69.75(4) . .
N1 Zr1 P2 71.54(4) . .
N1 Zr1 C15 73.79(5) . .
N1 Zr1 C48 134.42(5) . .
N1 Zr1 C55 77.65(5) . .
N1 Zr1 C62 141.27(5) . .
C15 Zr1 K1 69.49(4) . .
C15 Zr1 P1 125.95(5) . .
C15 Zr1 P2 40.44(4) . .
C48 Zr1 K1 71.31(4) . .
C48 Zr1 P1 150.36(4) . .
C48 Zr1 P2 112.47(5) . .
C48 Zr1 C15 82.31(6) . .
C48 Zr1 C55 83.16(6) . .
C48 Zr1 C62 84.14(6) . .
C55 Zr1 K1 52.41(5) . .
C55 Zr1 P1 87.58(5) . .
C55 Zr1 P2 147.95(4) . .
C55 Zr1 C15 121.76(6) . .
C62 Zr1 K1 154.06(4) . .
C62 Zr1 P1 75.42(4) . .
C62 Zr1 P2 92.35(5) . .
C62 Zr1 C15 116.33(5) . .
C62 Zr1 C55 117.75(6) . .
C2 K1 C6 44.83(4) . .
C2 K1 C7 25.55(4) . .
C2 K1 C52 134.22(5) . .
C2 K1 C53 133.22(5) . .
C2 K1 H55A 58.9(4) . .
C2 K1 H55B 76.2(4) . .
C2 K1 C64 122.97(5) . 2_545
C2 K1 C65 100.20(5) . 2_545
C2 K1 C66 93.69(5) . 2_545
C4 K1 C2 44.14(4) . .
C4 K1 C5 26.12(4) . .
C4 K1 C6 45.13(4) . .
C4 K1 C7 52.20(4) . .
C4 K1 C52 102.12(5) . .
C4 K1 C53 119.26(5) . .
C4 K1 H55A 100.9(4) . .
C4 K1 H55B 106.4(4) . .
C4 K1 C64 124.14(4) . 2_545
C4 K1 C65 116.98(5) . 2_545
C4 K1 C66 126.89(5) . 2_545
C4 K1 C67 150.12(5) . 2_545
C4 K1 C68 168.07(4) . 2_545
C5 K1 C2 52.14(4) . .
C5 K1 C6 25.35(4) . .
C5 K1 C7 44.86(4) . .
C5 K1 C52 114.17(6) . .
C5 K1 C53 137.47(5) . .
C5 K1 H55A 109.9(4) . .
C5 K1 H55B 126.7(4) . .
C5 K1 C64 98.26(4) . 2_545
C5 K1 C65 92.16(5) . 2_545
C5 K1 C66 107.35(5) . 2_545
C6 K1 H55A 93.0(4) . .
C6 K1 H55B 118.7(4) . .
C6 K1 C65 72.48(5) . 2_545
C7 K1 C6 25.49(4) . .
C7 K1 H55A 67.8(4) . .
C7 K1 H55B 93.5(4) . .
C7 K1 C64 97.76(4) . 2_545
C7 K1 C65 76.45(5) . 2_545
C52 K1 C6 138.89(5) . .
C52 K1 C7 154.10(5) . .
C52 K1 C53 25.32(5) . .
C52 K1 H55A 121.4(4) . .
C52 K1 H55B 91.0(4) . .
C52 K1 C64 100.98(5) . 2_545
C52 K1 C65 125.19(5) . 2_545
C52 K1 C66 129.65(5) . 2_545
C53 K1 C6 162.81(5) . .
C53 K1 C7 158.47(4) . .
C53 K1 H55A 98.0(4) . .
C53 K1 H55B 68.9(4) . .
C53 K1 C64 102.30(4) . 2_545
C53 K1 C65 120.74(5) . 2_545
H55A K1 H55B 30.6(5) . .
C64 K1 C6 86.38(4) 2_545 .
C64 K1 H55A 108.9(4) 2_545 .
C64 K1 H55B 123.3(4) 2_545 .
C64 K1 C65 25.09(5) 2_545 2_545
C65 K1 H55A 88.5(4) 2_545 .
C65 K1 H55B 111.1(4) 2_545 .
C66 K1 C6 83.17(5) 2_545 .
C66 K1 C7 76.14(4) 2_545 .
C66 K1 C53 113.45(5) 2_545 .
C66 K1 H55A 64.8(4) 2_545 .
C66 K1 H55B 86.1(4) 2_545 .
C66 K1 C64 44.48(5) 2_545 2_545
C66 K1 C65 25.09(5) 2_545 2_545
C67 K1 C2 109.34(4) 2_545 .
C67 K1 C5 132.69(5) 2_545 .
C67 K1 C6 108.35(5) 2_545 .
C67 K1 C7 97.92(4) 2_545 .
C67 K1 C52 107.70(5) 2_545 .
C67 K1 C53 88.53(5) 2_545 .
C67 K1 H55A 61.7(4) 2_545 .
C67 K1 H55B 71.7(4) 2_545 .
C67 K1 C64 51.72(5) 2_545 2_545
C67 K1 C65 44.19(5) 2_545 2_545
C67 K1 C66 25.35(5) 2_545 2_545
C67 K1 C68 25.50(4) 2_545 2_545
C68 K1 C2 134.84(4) 2_545 .
C68 K1 C5 141.98(4) 2_545 .
C68 K1 C6 123.92(4) 2_545 .
C68 K1 C7 120.93(4) 2_545 .
C68 K1 C52 84.93(5) 2_545 .
C68 K1 C53 70.76(5) 2_545 .
C68 K1 H55A 83.2(4) 2_545 .
C68 K1 H55B 82.8(4) 2_545 .
C68 K1 C64 44.29(4) 2_545 2_545
C68 K1 C65 51.56(5) 2_545 2_545
C68 K1 C66 44.80(5) 2_545 2_545
C14 P1 Zr1 110.31(5) . .
C14 P1 C30 98.93(7) . .
C24 P1 Zr1 118.63(5) . .
C24 P1 C14 104.04(7) . .
C24 P1 C30 103.00(7) . .
C30 P1 Zr1 119.26(6) . .
C15 P2 Zr1 58.02(5) . .
C15 P2 C36 107.82(8) . .
C15 P2 C42 107.41(8) . .
C36 P2 Zr1 121.27(5) . .
C42 P2 Zr1 133.95(5) . .
C42 P2 C36 104.69(7) . .
C2 N1 Zr1 107.27(9) . .
C2 N1 C13 104.33(12) . .
C13 N1 Zr1 137.99(9) . .
N1 C2 K1 111.73(9) . .
N1 C2 C3 122.71(13) . .
N1 C2 C7 113.84(12) . .
C3 C2 K1 78.89(8) . .
C7 C2 K1 78.37(9) . .
C7 C2 C3 123.38(13) . .
C2 C3 K1 75.59(8) . .
C2 C3 C15 115.86(13) . .
C4 C3 K1 75.08(9) . .
C4 C3 C2 115.88(13) . .
C4 C3 C15 128.26(13) . .
C15 C3 K1 118.49(9) . .
K1 C4 H4 114.9(11) . .
C3 C4 K1 79.65(9) . .
C3 C4 H4 117.3(11) . .
C3 C4 C5 122.81(14) . .
C5 C4 K1 77.40(9) . .
C5 C4 H4 119.9(11) . .
C4 C5 K1 76.48(9) . .
C4 C5 C16 118.30(13) . .
C6 C5 K1 78.73(9) . .
C6 C5 C4 119.32(13) . .
C6 C5 C16 122.32(14) . .
C16 C5 K1 117.52(10) . .
K1 C6 H6 116.8(12) . .
C5 C6 K1 75.91(9) . .
C5 C6 H6 121.2(12) . .
C5 C6 C7 119.62(14) . .
C7 C6 K1 77.15(8) . .
C7 C6 H6 119.1(12) . .
C2 C7 K1 76.07(8) . .
C2 C7 C6 118.93(13) . .
C2 C7 C8 104.70(12) . .
C6 C7 K1 77.36(9) . .
C6 C7 C8 136.23(13) . .
C8 C7 K1 112.21(9) . .
C9 C8 C7 133.52(13) . .
C9 C8 C13 120.67(13) . .
C13 C8 C7 105.65(12) . .
C8 C9 H9 119.7 . .
C10 C9 C8 120.53(13) . .
C10 C9 H9 119.7 . .
C9 C10 C11 117.61(13) . .
C9 C10 C20 120.23(13) . .
C11 C10 C20 122.11(13) . .
C10 C11 H11 117.9 . .
C12 C11 C10 124.15(13) . .
C12 C11 H11 117.9 . .
C11 C12 C13 117.57(13) . .
C11 C12 C14 117.54(13) . .
C13 C12 C14 124.75(12) . .
N1 C13 C8 111.47(12) . .
N1 C13 C12 128.88(13) . .
C12 C13 C8 119.45(12) . .
P1 C14 H14A 107.7 . .
P1 C14 H14B 107.7 . .
C12 C14 P1 118.48(10) . .
C12 C14 H14A 107.7 . .
C12 C14 H14B 107.7 . .
H14A C14 H14B 107.1 . .
Zr1 C15 H15 124.2(12) . .
P2 C15 Zr1 81.54(6) . .
P2 C15 H15 115.0(11) . .
C3 C15 Zr1 103.88(9) . .
C3 C15 P2 114.81(11) . .
C3 C15 H15 113.6(11) . .
C5 C16 C18 108.80(14) . .
C17 C16 C5 110.19(13) . .
C17 C16 C18 109.60(15) . .
C19 C16 C5 112.07(13) . .
C19 C16 C17 108.00(15) . .
C19 C16 C18 108.13(15) . .
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 C22 109.03(13) . .
C21 C20 C10 110.37(13) . .
C21 C20 C22 108.79(15) . .
C23 C20 C10 112.20(13) . .
C23 C20 C21 108.72(14) . .
C23 C20 C22 107.65(14) . .
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 . .
C25 C24 P1 122.29(12) . .
C25 C24 C29 118.74(15) . .
C29 C24 P1 118.98(12) . .
C24 C25 H25 119.8 . .
C24 C25 C26 120.40(17) . .
C26 C25 H25 119.8 . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.01(19) . .
C27 C26 H26 120.0 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.28(17) . .
C28 C27 H27 119.9 . .
C27 C28 H28 120.0 . .
C27 C28 C29 120.07(18) . .
C29 C28 H28 120.0 . .
C24 C29 H29 119.8 . .
C28 C29 C24 120.48(17) . .
C28 C29 H29 119.8 . .
C31 C30 P1 124.23(12) . .
C31 C30 C35 118.86(14) . .
C35 C30 P1 116.88(11) . .
C30 C31 H31 119.9 . .
C32 C31 C30 120.23(15) . .
C32 C31 H31 119.9 . .
C31 C32 H32 119.9 . .
C33 C32 C31 120.22(15) . .
C33 C32 H32 119.9 . .
C32 C33 H33 120.0 . .
C34 C33 C32 119.91(15) . .
C34 C33 H33 120.0 . .
C33 C34 H34 120.0 . .
C33 C34 C35 119.99(16) . .
C35 C34 H34 120.0 . .
C30 C35 H35 119.6 . .
C34 C35 C30 120.77(14) . .
C34 C35 H35 119.6 . .
C37 C36 P2 125.08(13) . .
C37 C36 C41 118.53(15) . .
C41 C36 P2 115.98(13) . .
C36 C37 H37 119.7 . .
C36 C37 C38 120.52(17) . .
C38 C37 H37 119.7 . .
C37 C38 H38 119.8 . .
C39 C38 C37 120.41(17) . .
C39 C38 H38 119.8 . .
C38 C39 H39 120.2 . .
C38 C39 C40 119.65(16) . .
C40 C39 H39 120.2 . .
C39 C40 H40 120.0 . .
C39 C40 C41 119.97(18) . .
C41 C40 H40 120.0 . .
C36 C41 H41 119.5 . .
C40 C41 C36 120.92(17) . .
C40 C41 H41 119.5 . .
C43 C42 P2 120.61(12) . .
C47 C42 P2 119.89(13) . .
C47 C42 C43 119.44(15) . .
C42 C43 H43 120.0 . .
C44 C43 C42 120.09(17) . .
C44 C43 H43 120.0 . .
C43 C44 H44 119.9 . .
C45 C44 C43 120.23(18) . .
C45 C44 H44 119.9 . .
C44 C45 H45 120.0 . .
C44 C45 C46 119.93(17) . .
C46 C45 H45 120.0 . .
C45 C46 H46 119.9 . .
C45 C46 C47 120.27(18) . .
C47 C46 H46 119.9 . .
C42 C47 C46 120.02(17) . .
C42 C47 H47 120.0 . .
C46 C47 H47 120.0 . .
Zr1 C48 H48A 106.9 . .
Zr1 C48 H48B 106.9 . .
H48A C48 H48B 106.7 . .
C49 C48 Zr1 121.59(10) . .
C49 C48 H48A 106.9 . .
C49 C48 H48B 106.9 . .
C48 C49 K1 116.35(9) . .
C50 C49 K1 76.43(9) . .
C50 C49 C48 122.20(14) . .
C50 C49 C54 116.02(14) . .
C54 C49 K1 75.11(9) . .
C54 C49 C48 121.76(14) . .
K1 C50 H50 119.2(12) . .
C49 C50 K1 78.90(9) . .
C49 C50 H50 120.0(12) . .
C51 C50 K1 75.05(10) . .
C51 C50 C49 121.86(16) . .
C51 C50 H50 118.1(12) . .
K1 C51 H51 116.1(13) . .
C50 C51 K1 80.29(10) . .
C50 C51 H51 118.6(13) . .
C50 C51 C52 120.92(17) . .
C52 C51 K1 75.29(10) . .
C52 C51 H51 120.5(13) . .
K1 C52 H52 114.7(13) . .
C51 C52 K1 79.54(10) . .
C51 C52 H52 118.5(13) . .
C53 C52 K1 77.84(10) . .
C53 C52 C51 118.46(16) . .
C53 C52 H52 123.0(14) . .
K1 C53 H53 114.7(13) . .
C52 C53 K1 76.83(11) . .
C52 C53 H53 120.1(13) . .
C52 C53 C54 120.72(16) . .
C54 C53 K1 80.49(10) . .
C54 C53 H53 119.2(13) . .
K1 C54 H54 117.6(12) . .
C49 C54 K1 80.08(9) . .
C49 C54 H54 118.3(12) . .
C53 C54 K1 74.56(10) . .
C53 C54 C49 122.00(16) . .
C53 C54 H54 119.7(12) . .
Zr1 C55 K1 94.17(6) . .
Zr1 C55 H55A 104.6(11) . .
Zr1 C55 H55B 93.9(11) . .
K1 C55 H55A 62.4(11) . .
K1 C55 H55B 45.4(11) . .
H55A C55 H55B 106.4(15) . .
C56 C55 Zr1 127.57(10) . .
C56 C55 K1 136.17(10) . .
C56 C55 H55A 111.0(11) . .
C56 C55 H55B 110.8(11) . .
C57 C56 C55 120.87(14) . .
C57 C56 C61 116.98(15) . .
C61 C56 C55 122.13(14) . .
C56 C57 H57 119.2 . .
C58 C57 C56 121.59(17) . .
C58 C57 H57 119.2 . .
C57 C58 H58 119.7 . .
C59 C58 C57 120.59(17) . .
C59 C58 H58 119.7 . .
C58 C59 H59 120.4 . .
C58 C59 C60 119.10(16) . .
C60 C59 H59 120.4 . .
C59 C60 H60 119.7 . .
C59 C60 C61 120.57(18) . .
C61 C60 H60 119.7 . .
C56 C61 H61 119.5 . .
C60 C61 C56 121.09(17) . .
C60 C61 H61 119.5 . .
Zr1 C62 H62A 106.5 . .
Zr1 C62 H62B 106.5 . .
H62A C62 H62B 106.5 . .
C63 C62 Zr1 123.13(10) . .
C63 C62 H62A 106.5 . .
C63 C62 H62B 106.5 . .
C62 C63 K1 116.98(9) . 2
C64 C63 K1 76.85(9) . 2
C64 C63 C62 122.11(15) . .
C68 C63 K1 75.13(9) . 2
C68 C63 C62 121.63(14) . .
C68 C63 C64 116.25(14) . .
K1 C64 H64 116.0 2 .
C63 C64 K1 77.65(9) . 2
C63 C64 H64 119.2 . .
C65 C64 K1 77.65(10) . 2
C65 C64 C63 121.58(17) . .
C65 C64 H64 119.2 . .
K1 C65 H65 117.1 2 .
C64 C65 K1 77.27(10) . 2
C64 C65 H65 119.5 . .
C66 C65 K1 76.81(11) . 2
C66 C65 C64 120.93(17) . .
C66 C65 H65 119.5 . .
K1 C66 H66 116.1 2 .
C65 C66 K1 78.11(11) . 2
C65 C66 H66 120.6 . .
C65 C66 C67 118.73(16) . .
C67 C66 K1 76.02(10) . 2
C67 C66 H66 120.6 . .
K1 C67 H67 114.9 2 .
C66 C67 K1 78.63(10) . 2
C66 C67 H67 119.8 . .
C66 C67 C68 120.50(17) . .
C68 C67 K1 77.28(10) . 2
C68 C67 H67 119.8 . .
K1 C68 H68 114.8 2 .
C63 C68 K1 79.35(9) . 2
C63 C68 H68 119.0 . .
C67 C68 K1 77.22(10) . 2
C67 C68 C63 122.01(16) . .
C67 C68 H68 119.0 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C79 C1 H1A 109.5 . .
C79 C1 H1B 109.5 . .
C79 C1 H1C 109.5 . .
C76 C73 H73 120.9 . .
C78 C73 H73 120.9 . .
C78 C73 C76 118.2(4) . .
C78 C74 H74 119.4 . .
C78 C74 C79 121.1(4) . .
C79 C74 H74 119.4 . .
C73 C76 H76 120.5 . .
C80 C76 C73 119.0(4) . .
C80 C76 H76 120.5 . .
C73 C78 H78 119.8 . .
C74 C78 C73 120.4(3) . .
C74 C78 H78 119.8 . .
C74 C79 C1 120.4(3) . .
C80 C79 C1 120.0(3) . .
C80 C79 C74 119.6(3) . .
C76 C80 H80 119.2 . .
C79 C80 C76 121.7(3) . .
C79 C80 H80 119.2 . .
C82 C81 C87 120.6(2) . .
C86 C81 C82 117.8(2) . .
C86 C81 C87 121.6(2) . .
C81 C82 H82 119.5 . .
C83 C82 C81 121.1(2) . .
C83 C82 H82 119.5 . .
C82 C83 H83 119.7 . .
C82 C83 C84 120.6(2) . .
C84 C83 H83 119.7 . .
C83 C84 H84 120.7 . .
C83 C84 C85 118.5(3) . .
C85 C84 H84 120.7 . .
C84 C85 H85 119.5 . .
C86 C85 C84 121.1(2) . .
C86 C85 H85 119.5 . .
C81 C86 H86 119.5 . .
C85 C86 C81 120.9(2) . .
C85 C86 H86 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
Zr1 K1 4.2938(18) .
Zr1 P1 2.8635(10) .
Zr1 P2 2.7659(9) .
Zr1 N1 2.2957(14) .
Zr1 C15 2.3720(17) .
Zr1 C48 2.3565(17) .
Zr1 C55 2.3707(16) .
Zr1 C62 2.3606(17) .
K1 C2 3.1593(17) .
K1 C4 3.1439(18) .
K1 C5 3.1557(19) .
K1 C6 3.191(2) .
K1 C7 3.188(2) .
K1 C52 3.167(2) .
K1 C53 3.179(2) .
K1 H55A 3.084(19) .
K1 H55B 2.803(19) .
K1 C64 3.190(2) 2_545
K1 C65 3.195(2) 2_545
K1 C66 3.179(2) 2_545
K1 C67 3.146(2) 2_545
K1 C68 3.1469(17) 2_545
P1 C14 1.8269(15) .
P1 C24 1.8260(17) .
P1 C30 1.8314(16) .
P2 C15 1.8137(16) .
P2 C36 1.8297(16) .
P2 C42 1.8268(17) .
N1 C2 1.3801(18) .
N1 C13 1.3910(18) .
C2 C3 1.406(2) .
C2 C7 1.404(2) .
C3 C4 1.389(2) .
C3 C15 1.476(2) .
C4 H4 0.967(19) .
C4 C5 1.424(2) .
C5 C6 1.393(2) .
C5 C16 1.536(2) .
C6 H6 0.93(2) .
C6 C7 1.407(2) .
C7 C8 1.446(2) .
C8 C9 1.394(2) .
C8 C13 1.432(2) .
C9 H9 0.9500 .
C9 C10 1.393(2) .
C10 C11 1.406(2) .
C10 C20 1.532(2) .
C11 H11 0.9500 .
C11 C12 1.392(2) .
C12 C13 1.404(2) .
C12 C14 1.511(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15 0.952(19) .
C16 C17 1.534(3) .
C16 C18 1.536(2) .
C16 C19 1.532(2) .
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 1.531(2) .
C20 C22 1.536(2) .
C20 C23 1.527(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 C25 1.391(2) .
C24 C29 1.397(2) .
C25 H25 0.9500 .
C25 C26 1.396(2) .
C26 H26 0.9500 .
C26 C27 1.379(3) .
C27 H27 0.9500 .
C27 C28 1.377(3) .
C28 H28 0.9500 .
C28 C29 1.390(2) .
C29 H29 0.9500 .
C30 C31 1.394(2) .
C30 C35 1.399(2) .
C31 H31 0.9500 .
C31 C32 1.394(2) .
C32 H32 0.9500 .
C32 C33 1.390(3) .
C33 H33 0.9500 .
C33 C34 1.385(2) .
C34 H34 0.9500 .
C34 C35 1.388(2) .
C35 H35 0.9500 .
C36 C37 1.387(2) .
C36 C41 1.399(2) .
C37 H37 0.9500 .
C37 C38 1.399(2) .
C38 H38 0.9500 .
C38 C39 1.381(3) .
C39 H39 0.9500 .
C39 C40 1.388(3) .
C40 H40 0.9500 .
C40 C41 1.390(2) .
C41 H41 0.9500 .
C42 C43 1.397(2) .
C42 C47 1.388(2) .
C43 H43 0.9500 .
C43 C44 1.391(2) .
C44 H44 0.9500 .
C44 C45 1.378(3) .
C45 H45 0.9500 .
C45 C46 1.388(3) .
C46 H46 0.9500 .
C46 C47 1.392(3) .
C47 H47 0.9500 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.474(2) .
C49 C50 1.411(2) .
C49 C54 1.412(2) .
C50 H50 0.95(2) .
C50 C51 1.390(2) .
C51 H51 0.92(2) .
C51 C52 1.393(3) .
C52 H52 0.93(2) .
C52 C53 1.391(3) .
C53 H53 0.94(2) .
C53 C54 1.391(2) .
C54 H54 0.94(2) .
C55 H55A 0.971(19) .
C55 H55B 0.998(19) .
C55 C56 1.482(2) .
C56 C57 1.403(2) .
C56 C61 1.406(2) .
C57 H57 0.9500 .
C57 C58 1.388(2) .
C58 H58 0.9500 .
C58 C59 1.382(3) .
C59 H59 0.9500 .
C59 C60 1.389(3) .
C60 H60 0.9500 .
C60 C61 1.393(2) .
C61 H61 0.9500 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C62 C63 1.476(2) .
C63 K1 3.2000(18) 2
C63 C64 1.410(2) .
C63 C68 1.403(2) .
C64 K1 3.190(2) 2
C64 H64 0.9500 .
C64 C65 1.386(3) .
C65 K1 3.195(2) 2
C65 H65 0.9500 .
C65 C66 1.384(3) .
C66 K1 3.179(2) 2
C66 H66 0.9500 .
C66 C67 1.388(3) .
C67 K1 3.146(2) 2
C67 H67 0.9500 .
C67 C68 1.389(2) .
C68 K1 3.1469(17) 2
C68 H68 0.9500 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C79 1.517(5) .
C73 H73 0.9500 .
C73 C76 1.417(6) .
C73 C78 1.414(6) .
C74 H74 0.9500 .
C74 C78 1.357(5) .
C74 C79 1.381(4) .
C76 H76 0.9500 .
C76 C80 1.383(5) .
C78 H78 0.9500 .
C79 C80 1.362(5) .
C80 H80 0.9500 .
C81 C82 1.397(3) .
C81 C86 1.391(3) .
C81 C87 1.502(4) .
C82 H82 0.9500 .
C82 C83 1.380(3) .
C83 H83 0.9500 .
C83 C84 1.387(3) .
C84 H84 0.9500 .
C84 C85 1.387(4) .
C85 H85 0.9500 .
C85 C86 1.376(4) .
C86 H86 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
Zr1 P1 C14 C12 -47.37(12) . .
Zr1 P1 C24 C25 112.76(13) . .
Zr1 P1 C24 C29 -67.84(14) . .
Zr1 P1 C30 C31 143.20(11) . .
Zr1 P1 C30 C35 -38.88(13) . .
Zr1 P2 C15 C3 101.44(11) . .
Zr1 P2 C36 C37 62.79(16) . .
Zr1 P2 C36 C41 -109.72(13) . .
Zr1 P2 C42 C43 -96.83(13) . .
Zr1 P2 C42 C47 80.23(14) . .
Zr1 N1 C2 K1 65.07(9) . .
Zr1 N1 C2 C3 -25.47(16) . .
Zr1 N1 C2 C7 151.57(10) . .
Zr1 N1 C13 C8 -138.20(12) . .
Zr1 N1 C13 C12 36.6(2) . .
Zr1 C48 C49 K1 -4.39(15) . .
Zr1 C48 C49 C50 85.75(17) . .
Zr1 C48 C49 C54 -92.63(16) . .
Zr1 C55 C56 C57 118.44(14) . .
Zr1 C55 C56 C61 -60.15(19) . .
Zr1 C62 C63 K1 178.55(6) . 2
Zr1 C62 C63 C64 -90.41(17) . .
Zr1 C62 C63 C68 89.96(16) . .
K1 C2 C3 C4 65.15(12) . .
K1 C2 C3 C15 -115.00(12) . .
K1 C2 C7 C6 -66.76(13) . .
K1 C2 C7 C8 109.73(10) . .
K1 C3 C4 C5 67.57(14) . .
K1 C3 C15 Zr1 -54.46(10) . .
K1 C3 C15 P2 -141.43(7) . .
K1 C4 C5 C6 68.56(13) . .
K1 C4 C5 C16 -114.22(13) . .
K1 C5 C6 C7 66.02(13) . .
K1 C5 C16 C17 -32.69(17) . .
K1 C5 C16 C18 -152.87(11) . .
K1 C5 C16 C19 87.61(15) . .
K1 C6 C7 C2 66.06(12) . .
K1 C6 C7 C8 -109.02(18) . .
K1 C7 C8 C9 -95.50(17) . .
K1 C7 C8 C13 79.66(12) . .
K1 C49 C50 C51 -64.43(15) . .
K1 C49 C54 C53 64.66(14) . .
K1 C50 C51 C52 -66.25(16) . .
K1 C51 C52 C53 -69.90(15) . .
K1 C52 C53 C54 -70.35(15) . .
K1 C53 C54 C49 -67.46(14) . .
K1 C55 C56 C57 -82.50(18) . .
K1 C55 C56 C61 98.91(17) . .
K1 C63 C64 C65 -66.94(15) 2 .
K1 C63 C68 C67 67.49(14) 2 .
K1 C64 C65 C66 -65.91(16) 2 .
K1 C65 C66 C67 -66.61(15) 2 .
K1 C66 C67 C68 -67.72(15) 2 .
K1 C67 C68 C63 -68.58(14) 2 .
P1 C24 C25 C26 178.36(14) . .
P1 C24 C29 C28 -177.51(14) . .
P1 C30 C31 C32 178.90(12) . .
P1 C30 C35 C34 -178.85(12) . .
P2 C36 C37 C38 -172.48(13) . .
P2 C36 C41 C40 173.12(15) . .
P2 C42 C43 C44 176.89(12) . .
P2 C42 C47 C46 -178.10(14) . .
N1 C2 C3 K1 108.80(13) . .
N1 C2 C3 C4 173.95(13) . .
N1 C2 C3 C15 -6.2(2) . .
N1 C2 C7 K1 -108.80(11) . .
N1 C2 C7 C6 -175.56(13) . .
N1 C2 C7 C8 0.92(16) . .
C2 N1 C13 C8 -0.33(15) . .
C2 N1 C13 C12 174.45(14) . .
C2 C3 C4 K1 -65.45(12) . .
C2 C3 C4 C5 2.1(2) . .
C2 C3 C15 Zr1 32.58(14) . .
C2 C3 C15 P2 -54.39(15) . .
C2 C7 C8 C9 -176.20(15) . .
C2 C7 C8 C13 -1.04(15) . .
C3 C2 C7 K1 68.21(13) . .
C3 C2 C7 C6 1.4(2) . .
C3 C2 C7 C8 177.93(13) . .
C3 C4 C5 K1 -68.71(14) . .
C3 C4 C5 C6 -0.2(2) . .
C3 C4 C5 C16 177.07(14) . .
C4 C3 C15 Zr1 -147.60(14) . .
C4 C3 C15 P2 125.43(15) . .
C4 C5 C6 K1 -67.34(13) . .
C4 C5 C6 C7 -1.3(2) . .
C4 C5 C16 C17 56.2(2) . .
C4 C5 C16 C18 -63.95(19) . .
C4 C5 C16 C19 176.53(15) . .
C5 C6 C7 K1 -65.36(13) . .
C5 C6 C7 C2 0.7(2) . .
C5 C6 C7 C8 -174.38(16) . .
C6 C5 C16 C17 -126.64(17) . .
C6 C5 C16 C18 113.18(17) . .
C6 C5 C16 C19 -6.3(2) . .
C6 C7 C8 C9 -0.6(3) . .
C6 C7 C8 C13 174.51(17) . .
C7 C2 C3 K1 -67.95(13) . .
C7 C2 C3 C4 -2.8(2) . .
C7 C2 C3 C15 177.05(13) . .
C7 C8 C9 C10 173.21(15) . .
C7 C8 C13 N1 0.88(16) . .
C7 C8 C13 C12 -174.45(12) . .
C8 C9 C10 C11 1.2(2) . .
C8 C9 C10 C20 -176.25(13) . .
C9 C8 C13 N1 176.80(13) . .
C9 C8 C13 C12 1.5(2) . .
C9 C10 C11 C12 -1.2(2) . .
C9 C10 C20 C21 -59.96(19) . .
C9 C10 C20 C22 59.47(18) . .
C9 C10 C20 C23 178.63(14) . .
C10 C11 C12 C13 1.3(2) . .
C10 C11 C12 C14 -174.65(13) . .
C11 C10 C20 C21 122.72(16) . .
C11 C10 C20 C22 -117.85(16) . .
C11 C10 C20 C23 1.3(2) . .
C11 C12 C13 N1 -175.81(13) . .
C11 C12 C13 C8 -1.4(2) . .
C11 C12 C14 P1 -167.28(11) . .
C13 N1 C2 K1 -86.89(11) . .
C13 N1 C2 C3 -177.42(13) . .
C13 N1 C2 C7 -0.39(16) . .
C13 C8 C9 C10 -1.4(2) . .
C13 C12 C14 P1 17.07(19) . .
C14 P1 C24 C25 -10.20(15) . .
C14 P1 C24 C29 169.21(13) . .
C14 P1 C30 C31 -97.41(14) . .
C14 P1 C30 C35 80.51(12) . .
C14 C12 C13 N1 -0.2(2) . .
C14 C12 C13 C8 174.25(13) . .
C15 P2 C36 C37 -0.11(16) . .
C15 P2 C36 C41 -172.61(12) . .
C15 P2 C42 C43 -34.78(14) . .
C15 P2 C42 C47 142.28(13) . .
C15 C3 C4 K1 114.73(15) . .
C15 C3 C4 C5 -177.69(14) . .
C16 C5 C6 K1 115.56(14) . .
C16 C5 C6 C7 -178.42(14) . .
C20 C10 C11 C12 176.18(14) . .
C24 P1 C14 C12 80.88(12) . .
C24 P1 C30 C31 9.34(14) . .
C24 P1 C30 C35 -172.74(11) . .
C24 C25 C26 C27 -0.5(3) . .
C25 C24 C29 C28 1.9(2) . .
C25 C26 C27 C28 1.2(3) . .
C26 C27 C28 C29 -0.3(3) . .
C27 C28 C29 C24 -1.3(3) . .
C29 C24 C25 C26 -1.0(3) . .
C30 P1 C14 C12 -173.21(11) . .
C30 P1 C24 C25 -113.02(14) . .
C30 P1 C24 C29 66.39(14) . .
C30 C31 C32 C33 -0.4(2) . .
C31 C30 C35 C34 -0.8(2) . .
C31 C32 C33 C34 -0.5(2) . .
C32 C33 C34 C35 0.7(2) . .
C33 C34 C35 C30 0.0(2) . .
C35 C30 C31 C32 1.0(2) . .
C36 P2 C15 Zr1 116.23(6) . .
C36 P2 C15 C3 -142.33(11) . .
C36 P2 C42 C43 79.67(14) . .
C36 P2 C42 C47 -103.28(14) . .
C36 C37 C38 C39 0.3(3) . .
C37 C36 C41 C40 0.1(3) . .
C37 C38 C39 C40 -0.5(3) . .
C38 C39 C40 C41 0.4(3) . .
C39 C40 C41 C36 -0.2(3) . .
C41 C36 C37 C38 -0.1(3) . .
C42 P2 C15 Zr1 -131.44(6) . .
C42 P2 C15 C3 -30.00(12) . .
C42 P2 C36 C37 -114.26(15) . .
C42 P2 C36 C41 73.24(14) . .
C42 C43 C44 C45 1.4(2) . .
C43 C42 C47 C46 -1.0(2) . .
C43 C44 C45 C46 -1.4(3) . .
C44 C45 C46 C47 0.2(3) . .
C45 C46 C47 C42 1.0(3) . .
C47 C42 C43 C44 -0.2(2) . .
C48 C49 C50 K1 -112.80(14) . .
C48 C49 C50 C51 -177.24(15) . .
C48 C49 C54 K1 112.06(13) . .
C48 C49 C54 C53 176.71(15) . .
C49 C50 C51 K1 66.38(15) . .
C49 C50 C51 C52 0.1(3) . .
C50 C49 C54 K1 -66.42(12) . .
C50 C49 C54 C53 -1.8(2) . .
C50 C51 C52 K1 68.87(15) . .
C50 C51 C52 C53 -1.0(3) . .
C51 C52 C53 K1 70.85(15) . .
C51 C52 C53 C54 0.5(3) . .
C52 C53 C54 K1 68.40(16) . .
C52 C53 C54 C49 0.9(3) . .
C54 C49 C50 K1 65.67(12) . .
C54 C49 C50 C51 1.2(2) . .
C55 C56 C57 C58 -176.04(15) . .
C55 C56 C61 C60 176.17(15) . .
C56 C57 C58 C59 -0.6(3) . .
C57 C56 C61 C60 -2.5(2) . .
C57 C58 C59 C60 -1.6(3) . .
C58 C59 C60 C61 1.8(3) . .
C59 C60 C61 C56 0.3(3) . .
C61 C56 C57 C58 2.6(2) . .
C62 C63 C64 K1 -113.80(14) . 2
C62 C63 C64 C65 179.27(15) . .
C62 C63 C68 K1 112.82(13) . 2
C62 C63 C68 C67 -179.70(14) . .
C63 C64 C65 K1 66.94(14) . 2
C63 C64 C65 C66 1.0(3) . .
C64 C63 C68 K1 -66.83(12) . 2
C64 C63 C68 C67 0.7(2) . .
C64 C65 C66 K1 66.15(15) . 2
C64 C65 C66 C67 -0.5(3) . .
C65 C66 C67 K1 67.75(15) . 2
C65 C66 C67 C68 0.0(3) . .
C66 C67 C68 K1 68.44(15) . 2
C66 C67 C68 C63 -0.1(2) . .
C68 C63 C64 K1 65.85(12) . 2
C68 C63 C64 C65 -1.1(2) . .
C1 C79 C80 C76 178.7(3) . .
C73 C76 C80 C79 1.2(4) . .
C74 C79 C80 C76 -1.3(4) . .
C76 C73 C78 C74 -0.1(4) . .
C78 C73 C76 C80 -0.5(4) . .
C78 C74 C79 C1 -179.4(3) . .
C78 C74 C79 C80 0.6(4) . .
C79 C74 C78 C73 0.1(4) . .
C81 C82 C83 C84 0.7(3) . .
C82 C81 C86 C85 2.4(3) . .
C82 C83 C84 C85 0.8(3) . .
C83 C84 C85 C86 -0.6(4) . .
C84 C85 C86 C81 -1.0(4) . .
C86 C81 C82 C83 -2.3(3) . .
C87 C81 C82 C83 176.93(19) . .
C87 C81 C86 C85 -176.8(2) . .
