#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:08:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179828 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/24/7012455.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_7012455
loop_
_publ_author_name
'Moser, Daniel F.'
'Grocholl, Luke'
'Stahl, Lothar'
'Staples, Richard J.'
_publ_section_title
;
 Bis(tert-butylamido)- and bis(arylamido)cyclodiphosph(iii)azane
 complexes of Ti, V, Zr and Hf: ligand substituent effects and
 coordination number
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1402
_journal_paper_doi               10.1039/b211009a
_journal_year                    2003
_chemical_formula_sum            'C47 H64 Hf N8 P4'
_chemical_formula_weight         1043.43
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.765(10)
_cell_angle_beta                 101.60(3)
_cell_angle_gamma                99.39(2)
_cell_formula_units_Z            2
_cell_length_a                   11.994(3)
_cell_length_b                   13.134(4)
_cell_length_c                   16.365(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.57
_cell_measurement_theta_min      6.73
_cell_volume                     2488.6(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.264
_exptl_absorpt_correction_T_max  0.5408
_exptl_absorpt_correction_T_min  0.2543
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.60
_refine_diff_density_max         1.485
_refine_diff_density_min         -3.141
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+1.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1110
_reflns_number_gt                8068
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211009a.txt
_cod_data_source_block           7C6H5CH3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2488.7(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012455
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.617683(14) 0.713783(12) 0.739357(10) 0.03638(9) Uani 1 1 d . . .
P1 P 0.76562(10) 0.90795(9) 0.69327(7) 0.0437(3) Uani 1 1 d . . .
P2 P 0.54153(11) 0.88796(9) 0.63205(7) 0.0437(3) Uani 1 1 d . . .
P3 P 0.54867(10) 0.57450(9) 0.87559(7) 0.0399(2) Uani 1 1 d . . .
P4 P 0.61380(11) 0.48158(9) 0.75321(8) 0.0428(3) Uani 1 1 d . . .
N1 N 0.6560(3) 0.8178(3) 0.6261(2) 0.0402(8) Uani 1 1 d . . .
N2 N 0.6516(3) 0.9712(3) 0.6960(3) 0.0469(9) Uani 1 1 d . . .
N3 N 0.7706(3) 0.8234(3) 0.7715(2) 0.0396(8) Uani 1 1 d . . .
N4 N 0.4833(3) 0.7991(3) 0.6925(2) 0.0424(8) Uani 1 1 d . . .
N5 N 0.5028(3) 0.5534(3) 0.7646(2) 0.0382(8) Uani 1 1 d . . .
N6 N 0.6529(4) 0.5043(3) 0.8601(2) 0.0477(9) Uani 1 1 d . . .
N7 N 0.6013(3) 0.7016(3) 0.8658(2) 0.0407(8) Uani 1 1 d . . .
N8 N 0.6837(3) 0.5806(3) 0.7077(2) 0.0417(8) Uani 1 1 d . . .
C10 C 0.6718(5) 0.7962(4) 0.5377(3) 0.0532(12) Uani 1 1 d . . .
C11 C 0.5683(6) 0.7170(5) 0.4960(3) 0.0757(18) Uani 1 1 d . . .
H11A H 0.5689 0.6537 0.5247 0.114 Uiso 1 1 calc R . .
H11B H 0.5722 0.7043 0.4388 0.114 Uiso 1 1 calc R . .
H11C H 0.4985 0.7428 0.4982 0.114 Uiso 1 1 calc R . .
C12 C 0.7837(6) 0.7545(6) 0.5419(4) 0.079(2) Uani 1 1 d . . .
H12A H 0.8481 0.8081 0.5632 0.118 Uiso 1 1 calc R . .
H12B H 0.7884 0.7314 0.4869 0.118 Uiso 1 1 calc R . .
H12C H 0.7853 0.6976 0.5781 0.118 Uiso 1 1 calc R . .
C13 C 0.6783(6) 0.8970(5) 0.4895(3) 0.0694(16) Uani 1 1 d . . .
H13A H 0.6079 0.9240 0.4862 0.104 Uiso 1 1 calc R . .
H13B H 0.6889 0.8825 0.4342 0.104 Uiso 1 1 calc R . .
H13C H 0.7421 0.9469 0.5183 0.104 Uiso 1 1 calc R . .
C20 C 0.6520(5) 1.0813(4) 0.7172(4) 0.0561(13) Uani 1 1 d . . .
C21 C 0.5376(6) 1.0896(5) 0.7407(5) 0.0803(19) Uani 1 1 d . . .
H21A H 0.4756 1.0651 0.6944 0.121 Uiso 1 1 calc R . .
H21B H 0.5360 1.1604 0.7550 0.121 Uiso 1 1 calc R . .
H21C H 0.5289 1.0485 0.7878 0.121 Uiso 1 1 calc R . .
C22 C 0.6686(7) 1.1463(5) 0.6415(5) 0.085(2) Uani 1 1 d . . .
H22A H 0.7433 1.1433 0.6297 0.128 Uiso 1 1 calc R . .
H22B H 0.6631 1.2167 0.6539 0.128 Uiso 1 1 calc R . .
H22C H 0.6099 1.1194 0.5938 0.128 Uiso 1 1 calc R . .
C23 C 0.7532(6) 1.1173(5) 0.7907(4) 0.0750(18) Uani 1 1 d . . .
H23A H 0.7425 1.0778 0.8382 0.112 Uiso 1 1 calc R . .
H23B H 0.7565 1.1892 0.8043 0.112 Uiso 1 1 calc R . .
H23C H 0.8241 1.1075 0.7755 0.112 Uiso 1 1 calc R . .
C30 C 0.8681(4) 0.8367(4) 0.8386(3) 0.0410(9) Uani 1 1 d . . .
C31 C 0.9479(4) 0.9269(4) 0.8572(3) 0.0539(12) Uani 1 1 d . . .
H31 H 0.9374 0.9839 0.8251 0.065 Uiso 1 1 calc R . .
C32 C 1.0427(5) 0.9344(5) 0.9221(4) 0.0650(15) Uani 1 1 d . . .
H32 H 1.0953 0.9957 0.9329 0.078 Uiso 1 1 calc R . .
C33 C 1.0597(5) 0.8518(5) 0.9709(4) 0.0691(16) Uani 1 1 d . . .
H33 H 1.1231 0.8570 1.0151 0.083 Uiso 1 1 calc R . .
C34 C 0.9814(5) 0.7608(5) 0.9535(4) 0.0707(16) Uani 1 1 d . . .
H34 H 0.9929 0.7040 0.9855 0.085 Uiso 1 1 calc R . .
C35 C 0.8871(4) 0.7536(4) 0.8896(3) 0.0544(12) Uani 1 1 d . . .
H35 H 0.8344 0.6922 0.8797 0.065 Uiso 1 1 calc R . .
C40 C 0.3710(4) 0.8107(3) 0.7030(3) 0.0498(11) Uani 1 1 d . . .
C41 C 0.3491(5) 0.8250(5) 0.7824(4) 0.0639(15) Uani 1 1 d . . .
H41 H 0.4087 0.8294 0.8292 0.077 Uiso 1 1 calc R . .
C42 C 0.2382(6) 0.8328(6) 0.7916(6) 0.085(2) Uani 1 1 d . . .
H42 H 0.2238 0.8404 0.8449 0.102 Uiso 1 1 calc R . .
C43 C 0.1515(6) 0.8296(6) 0.7254(7) 0.104(3) Uani 1 1 d . . .
H43 H 0.0784 0.8368 0.7330 0.124 Uiso 1 1 calc R . .
C44 C 0.1703(6) 0.8154(7) 0.6451(6) 0.096(3) Uani 1 1 d . . .
H44 H 0.1097 0.8117 0.5991 0.115 Uiso 1 1 calc R . .
C45 C 0.2809(5) 0.8067(5) 0.6343(4) 0.0691(15) Uani 1 1 d . . .
H45 H 0.2943 0.7982 0.5808 0.083 Uiso 1 1 calc R . .
C50 C 0.3798(4) 0.5021(4) 0.7282(3) 0.0487(11) Uani 1 1 d . . .
C51 C 0.3625(5) 0.5095(5) 0.6348(4) 0.0694(16) Uani 1 1 d . . .
H51A H 0.3711 0.5809 0.6212 0.104 Uiso 1 1 calc R . .
H51B H 0.2865 0.4749 0.6090 0.104 Uiso 1 1 calc R . .
H51C H 0.4190 0.4775 0.6147 0.104 Uiso 1 1 calc R . .
C52 C 0.2974(4) 0.5581(4) 0.7624(4) 0.0612(14) Uani 1 1 d . . .
H52A H 0.3133 0.5567 0.8222 0.092 Uiso 1 1 calc R . .
H52B H 0.2195 0.5248 0.7405 0.092 Uiso 1 1 calc R . .
H52C H 0.3071 0.6285 0.7463 0.092 Uiso 1 1 calc R . .
C53 C 0.3609(5) 0.3889(4) 0.7523(4) 0.0680(15) Uani 1 1 d . . .
H53A H 0.4067 0.3509 0.7258 0.102 Uiso 1 1 calc R . .
H53B H 0.2808 0.3594 0.7345 0.102 Uiso 1 1 calc R . .
H53C H 0.3833 0.3858 0.8118 0.102 Uiso 1 1 calc R . .
C60 C 0.7294(5) 0.4516(4) 0.9191(3) 0.0530(12) Uani 1 1 d . . .
C61 C 0.8382(6) 0.4454(6) 0.8855(4) 0.0775(18) Uani 1 1 d . . .
H61A H 0.8180 0.4032 0.8346 0.116 Uiso 1 1 calc R . .
H61B H 0.8915 0.4154 0.9260 0.116 Uiso 1 1 calc R . .
H61C H 0.8734 0.5136 0.8748 0.116 Uiso 1 1 calc R . .
C62 C 0.6691(7) 0.3436(5) 0.9328(5) 0.085(2) Uani 1 1 d . . .
H62A H 0.6009 0.3486 0.9538 0.128 Uiso 1 1 calc R . .
H62B H 0.7203 0.3105 0.9724 0.128 Uiso 1 1 calc R . .
H62C H 0.6481 0.3038 0.8808 0.128 Uiso 1 1 calc R . .
C63 C 0.7627(6) 0.5141(5) 1.0037(4) 0.0759(17) Uani 1 1 d . . .
H63A H 0.8020 0.5821 0.9962 0.114 Uiso 1 1 calc R . .
H63B H 0.8126 0.4797 1.0432 0.114 Uiso 1 1 calc R . .
H63C H 0.6942 0.5195 1.0241 0.114 Uiso 1 1 calc R . .
C70 C 0.6167(4) 0.7741(3) 0.9335(3) 0.0402(9) Uani 1 1 d . . .
C71 C 0.6162(5) 0.7467(4) 1.0150(3) 0.0549(12) Uani 1 1 d . . .
H71 H 0.6115 0.6776 1.0278 0.066 Uiso 1 1 calc R . .
C72 C 0.6227(6) 0.8212(5) 1.0778(3) 0.0669(15) Uani 1 1 d . . .
H72 H 0.6198 0.8012 1.1318 0.080 Uiso 1 1 calc R . .
C73 C 0.6331(5) 0.9230(5) 1.0610(4) 0.0663(15) Uani 1 1 d . . .
H73 H 0.6377 0.9724 1.1033 0.080 Uiso 1 1 calc R . .
C74 C 0.6369(5) 0.9525(4) 0.9815(4) 0.0604(13) Uani 1 1 d . . .
H74 H 0.6444 1.0222 0.9700 0.072 Uiso 1 1 calc R . .
C75 C 0.6295(4) 0.8787(4) 0.9176(3) 0.0500(11) Uani 1 1 d . . .
H75 H 0.6333 0.8997 0.8641 0.060 Uiso 1 1 calc R . .
C80 C 0.7740(4) 0.5538(4) 0.6715(3) 0.0454(10) Uani 1 1 d . . .
C81 C 0.7505(5) 0.4795(4) 0.6058(3) 0.0595(13) Uani 1 1 d . . .
H81 H 0.6754 0.4453 0.5862 0.071 Uiso 1 1 calc R . .
C82 C 0.8394(7) 0.4568(6) 0.5699(4) 0.0786(19) Uani 1 1 d . . .
H82 H 0.8231 0.4083 0.5254 0.094 Uiso 1 1 calc R . .
C83 C 0.9512(6) 0.5048(6) 0.5991(4) 0.081(2) Uani 1 1 d . . .
H83 H 1.0102 0.4883 0.5750 0.097 Uiso 1 1 calc R . .
C84 C 0.9750(6) 0.5762(6) 0.6634(5) 0.0732(17) Uani 1 1 d . . .
H84 H 1.0507 0.6090 0.6832 0.088 Uiso 1 1 calc R . .
C85 C 0.8875(5) 0.6010(4) 0.7002(4) 0.0569(13) Uani 1 1 d . . .
H85 H 0.9053 0.6499 0.7446 0.068 Uiso 1 1 calc R . .
C90 C 0.0560(8) 0.2848(8) 0.8080(7) 0.154(5) Uani 1 1 d G . .
H90 H 0.0590 0.3286 0.8538 0.185 Uiso 1 1 calc R . .
C91 C 0.0026(7) 0.3083(6) 0.7287(8) 0.294(15) Uani 1 1 d G . .
H91 H -0.0302 0.3679 0.7214 0.353 Uiso 1 1 calc R . .
C92 C -0.0018(7) 0.2428(8) 0.6603(6) 0.144(5) Uani 1 1 d G . .
H92 H -0.0376 0.2585 0.6072 0.172 Uiso 1 1 calc R . .
C93 C 0.0472(7) 0.1538(7) 0.6712(6) 0.317(19) Uani 1 1 d G . .
C94 C 0.1006(7) 0.1303(7) 0.7505(7) 0.192(9) Uani 1 1 d G . .
H94 H 0.1334 0.0707 0.7578 0.230 Uiso 1 1 calc R . .
C95 C 0.1051(7) 0.1958(9) 0.8189(5) 0.252(13) Uani 1 1 d G . .
H95 H 0.1408 0.1800 0.8720 0.302 Uiso 1 1 calc R . .
C96 C 0.0446(15) 0.0936(12) 0.6134(13) 0.253(12) Uani 1 1 d . . .
H96A H 0.1107 0.0597 0.6254 0.380 Uiso 1 1 calc R . .
H96B H 0.0456 0.1307 0.5633 0.380 Uiso 1 1 calc R . .
H96C H -0.0246 0.0431 0.6058 0.380 Uiso 1 1 calc R . .
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'
Hf Hf -0.5830 6.1852 '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
N3 Hf1 N7 92.44(14) . . ?
N3 Hf1 N8 101.17(14) . . ?
N7 Hf1 N8 106.53(14) . . ?
N3 Hf1 N4 106.03(14) . . ?
N7 Hf1 N4 100.76(15) . . ?
N8 Hf1 N4 140.25(14) . . ?
N3 Hf1 N1 66.87(13) . . ?
N7 Hf1 N1 149.94(13) . . ?
N8 Hf1 N1 99.03(13) . . ?
N4 Hf1 N1 66.96(14) . . ?
N3 Hf1 N5 149.73(13) . . ?
N7 Hf1 N5 66.91(13) . . ?
N8 Hf1 N5 66.59(13) . . ?
N4 Hf1 N5 99.67(14) . . ?
N1 Hf1 N5 140.11(12) . . ?
N3 Hf1 P2 81.17(10) . . ?
N7 Hf1 P2 123.00(10) . . ?
N8 Hf1 P2 130.36(11) . . ?
N4 Hf1 P2 32.48(11) . . ?
N1 Hf1 P2 35.94(9) . . ?
N5 Hf1 P2 128.32(9) . . ?
N3 Hf1 P4 122.88(10) . . ?
N7 Hf1 P4 81.32(10) . . ?
N8 Hf1 P4 32.35(10) . . ?
N4 Hf1 P4 131.00(11) . . ?
N1 Hf1 P4 127.90(9) . . ?
N5 Hf1 P4 35.83(9) . . ?
P2 Hf1 P4 147.13(3) . . ?
N3 Hf1 P1 32.41(10) . . ?
N7 Hf1 P1 117.84(10) . . ?
N8 Hf1 P1 109.56(11) . . ?
N4 Hf1 P1 81.28(11) . . ?
N1 Hf1 P1 35.89(9) . . ?
N5 Hf1 P1 174.99(8) . . ?
P2 Hf1 P1 51.28(4) . . ?
P4 Hf1 P1 141.03(4) . . ?
N3 Hf1 P3 117.75(10) . . ?
N7 Hf1 P3 32.54(10) . . ?
N8 Hf1 P3 81.31(11) . . ?
N4 Hf1 P3 109.80(11) . . ?
N1 Hf1 P3 175.27(9) . . ?
N5 Hf1 P3 35.84(9) . . ?
P2 Hf1 P3 141.52(4) . . ?
P4 Hf1 P3 51.23(3) . . ?
P1 Hf1 P3 148.35(3) . . ?
N3 P1 N2 107.1(2) . . ?
N3 P1 N1 90.80(18) . . ?
N2 P1 N1 82.52(18) . . ?
N3 P1 P2 102.10(14) . . ?
N2 P1 P2 40.02(13) . . ?
N1 P1 P2 42.50(12) . . ?
N3 P1 Hf1 41.56(12) . . ?
N2 P1 Hf1 87.46(14) . . ?
N1 P1 Hf1 51.43(12) . . ?
P2 P1 Hf1 64.23(4) . . ?
N4 P2 N2 107.9(2) . . ?
N4 P2 N1 91.88(18) . . ?
N2 P2 N1 82.40(19) . . ?
N4 P2 P1 103.33(14) . . ?
N2 P2 P1 39.85(14) . . ?
N1 P2 P1 42.55(12) . . ?
N4 P2 Hf1 42.56(13) . . ?
N2 P2 Hf1 87.57(14) . . ?
N1 P2 Hf1 51.60(12) . . ?
P1 P2 Hf1 64.49(4) . . ?
N7 P3 N6 107.4(2) . . ?
N7 P3 N5 91.66(17) . . ?
N6 P3 N5 82.45(18) . . ?
N7 P3 P4 102.68(13) . . ?
N6 P3 P4 40.05(14) . . ?
N5 P3 P4 42.40(12) . . ?
N7 P3 Hf1 42.00(12) . . ?
N6 P3 Hf1 87.33(15) . . ?
N5 P3 Hf1 51.95(12) . . ?
P4 P3 Hf1 64.29(4) . . ?
N8 P4 N6 108.2(2) . . ?
N8 P4 N5 91.91(18) . . ?
N6 P4 N5 82.50(18) . . ?
N8 P4 P3 103.42(13) . . ?
N6 P4 P3 40.00(14) . . ?
N5 P4 P3 42.50(12) . . ?
N8 P4 Hf1 42.34(12) . . ?
N6 P4 Hf1 87.45(14) . . ?
N5 P4 Hf1 52.07(12) . . ?
P3 P4 Hf1 64.48(4) . . ?
C10 N1 P2 114.6(3) . . ?
C10 N1 P1 118.1(3) . . ?
P2 N1 P1 94.95(18) . . ?
C10 N1 Hf1 135.1(3) . . ?
P2 N1 Hf1 92.45(15) . . ?
P1 N1 Hf1 92.68(15) . . ?
C20 N2 P1 129.6(3) . . ?
C20 N2 P2 126.4(3) . . ?
P1 N2 P2 100.1(2) . . ?
C30 N3 P1 119.5(3) . . ?
C30 N3 Hf1 134.4(3) . . ?
P1 N3 Hf1 106.03(18) . . ?
C40 N4 P2 114.1(3) . . ?
C40 N4 Hf1 140.5(3) . . ?
P2 N4 Hf1 104.97(18) . . ?
C50 N5 P4 116.3(3) . . ?
C50 N5 P3 119.3(3) . . ?
P4 N5 P3 95.09(18) . . ?
C50 N5 Hf1 133.0(3) . . ?
P4 N5 Hf1 92.10(15) . . ?
P3 N5 Hf1 92.21(14) . . ?
C60 N6 P3 130.6(3) . . ?
C60 N6 P4 127.2(3) . . ?
P3 N6 P4 100.0(2) . . ?
C70 N7 P3 120.5(3) . . ?
C70 N7 Hf1 133.9(3) . . ?
P3 N7 Hf1 105.46(17) . . ?
C80 N8 P4 114.0(3) . . ?
C80 N8 Hf1 140.1(3) . . ?
P4 N8 Hf1 105.31(18) . . ?
C11 C10 C12 111.0(5) . . ?
C11 C10 N1 106.7(4) . . ?
C12 C10 N1 109.3(4) . . ?
C11 C10 C13 110.9(5) . . ?
C12 C10 C13 108.6(5) . . ?
N1 C10 C13 110.3(4) . . ?
N2 C20 C21 108.0(4) . . ?
N2 C20 C23 108.1(4) . . ?
C21 C20 C23 111.0(5) . . ?
N2 C20 C22 109.6(5) . . ?
C21 C20 C22 110.8(5) . . ?
C23 C20 C22 109.2(5) . . ?
C31 C30 C35 116.9(4) . . ?
C31 C30 N3 124.2(4) . . ?
C35 C30 N3 118.9(4) . . ?
C32 C31 C30 121.6(5) . . ?
C33 C32 C31 120.5(5) . . ?
C32 C33 C34 119.0(5) . . ?
C35 C34 C33 120.6(6) . . ?
C34 C35 C30 121.4(5) . . ?
C45 C40 C41 118.7(5) . . ?
C45 C40 N4 120.6(5) . . ?
C41 C40 N4 120.7(5) . . ?
C42 C41 C40 119.8(7) . . ?
C43 C42 C41 121.4(8) . . ?
C42 C43 C44 120.3(7) . . ?
C43 C44 C45 119.4(7) . . ?
C40 C45 C44 120.4(7) . . ?
C51 C50 C52 110.7(5) . . ?
C51 C50 N5 106.8(4) . . ?
C52 C50 N5 109.2(4) . . ?
C51 C50 C53 111.1(5) . . ?
C52 C50 C53 108.8(5) . . ?
N5 C50 C53 110.1(4) . . ?
N6 C60 C62 110.7(5) . . ?
N6 C60 C61 109.0(4) . . ?
C62 C60 C61 110.3(5) . . ?
N6 C60 C63 108.8(4) . . ?
C62 C60 C63 108.5(5) . . ?
C61 C60 C63 109.5(5) . . ?
C71 C70 C75 117.7(4) . . ?
C71 C70 N7 123.6(4) . . ?
C75 C70 N7 118.6(4) . . ?
C70 C71 C72 121.0(5) . . ?
C73 C72 C71 120.5(5) . . ?
C72 C73 C74 119.8(5) . . ?
C73 C74 C75 120.4(5) . . ?
C70 C75 C74 120.5(5) . . ?
C85 C80 C81 118.2(5) . . ?
C85 C80 N8 120.9(4) . . ?
C81 C80 N8 120.9(5) . . ?
C82 C81 C80 119.9(6) . . ?
C83 C82 C81 121.0(6) . . ?
C84 C83 C82 119.6(6) . . ?
C83 C84 C85 120.6(6) . . ?
C80 C85 C84 120.7(6) . . ?
C91 C90 C95 120.0 . . ?
C92 C91 C90 120.0 . . ?
C91 C92 C93 120.0 . . ?
C96 C93 C92 122.4(13) . . ?
C96 C93 C94 117.6(13) . . ?
C92 C93 C94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C90 120.0 . . ?
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
Hf1 N3 2.109(4) . ?
Hf1 N7 2.124(4) . ?
Hf1 N8 2.133(4) . ?
Hf1 N4 2.134(4) . ?
Hf1 N1 2.391(4) . ?
Hf1 N5 2.411(4) . ?
Hf1 P2 3.0487(14) . ?
Hf1 P4 3.0546(15) . ?
Hf1 P1 3.0552(15) . ?
Hf1 P3 3.0593(14) . ?
P1 N3 1.704(4) . ?
P1 N2 1.719(4) . ?
P1 N1 1.793(4) . ?
P1 P2 2.6414(19) . ?
P2 N4 1.694(4) . ?
P2 N2 1.725(4) . ?
P2 N1 1.791(4) . ?
P3 N7 1.707(4) . ?
P3 N6 1.725(4) . ?
P3 N5 1.793(4) . ?
P3 P4 2.6430(17) . ?
P4 N8 1.695(4) . ?
P4 N6 1.727(4) . ?
P4 N5 1.789(4) . ?
N1 C10 1.525(6) . ?
N2 C20 1.482(6) . ?
N3 C30 1.420(6) . ?
N4 C40 1.423(6) . ?
N5 C50 1.516(6) . ?
N6 C60 1.457(6) . ?
N7 C70 1.414(5) . ?
N8 C80 1.422(6) . ?
C10 C11 1.519(8) . ?
C10 C12 1.521(8) . ?
C10 C13 1.548(7) . ?
C20 C21 1.518(9) . ?
C20 C23 1.535(8) . ?
C20 C22 1.541(9) . ?
C30 C31 1.383(7) . ?
C30 C35 1.403(7) . ?
C31 C32 1.381(7) . ?
C32 C33 1.373(9) . ?
C33 C34 1.382(9) . ?
C34 C35 1.366(7) . ?
C40 C45 1.388(8) . ?
C40 C41 1.393(8) . ?
C41 C42 1.389(9) . ?
C42 C43 1.338(12) . ?
C43 C44 1.392(13) . ?
C44 C45 1.395(9) . ?
C50 C51 1.507(8) . ?
C50 C52 1.511(7) . ?
C50 C53 1.535(7) . ?
C60 C62 1.524(8) . ?
C60 C61 1.528(8) . ?
C60 C63 1.545(8) . ?
C70 C71 1.386(7) . ?
C70 C75 1.391(7) . ?
C71 C72 1.393(7) . ?
C72 C73 1.359(9) . ?
C73 C74 1.370(9) . ?
C74 C75 1.395(7) . ?
C80 C85 1.385(8) . ?
C80 C81 1.396(7) . ?
C81 C82 1.386(8) . ?
C82 C83 1.371(10) . ?
C83 C84 1.355(10) . ?
C84 C85 1.389(8) . ?
C90 C91 1.3900 . ?
C90 C95 1.3900 . ?
C91 C92 1.3900 . ?
C92 C93 1.3900 . ?
C93 C96 1.217(14) . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
