# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_9242b_0m
_database_code_depnum_ccdc_archive 'CCDC 1582606'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
# start Validation Reply Form
_vrf_CHEMW03_mo_9242b_0m         
;
PROBLEM : The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The squeezed hexane molecules have been included in
the reported formula and formula weight.
;

_chemical_formula_moiety         'C44 H62 Cl2 N2 P2 Zr, 2(C6 H14)'
_chemical_formula_sum            'C56 H90 Cl2 N2 P2 Zr'
_chemical_formula_weight         1015.35
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   13.3448(6)
_cell_length_b                   25.7942(13)
_cell_length_c                   31.7835(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10940.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.490
_cell_measurement_theta_min      2.488
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       needles
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            168592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.847
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                21835
_reflns_number_total             25203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 
;
 Flack x determined using 8884 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         25203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.025
_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)+(0.0434P)²+3.7373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0893
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.68586(3) 0.39434(2) 0.55921(2) 0.01521(8) Uani 1 1 d . . . . .
Cl1 Cl 0.57390(7) 0.32571(4) 0.53298(3) 0.01961(19) Uani 1 1 d . . . . .
Cl2 Cl 0.72957(7) 0.47837(4) 0.59013(3) 0.02364(19) Uani 1 1 d . . . . .
P1 P 0.54626(7) 0.40002(4) 0.62729(3) 0.01631(19) Uani 1 1 d . . . . .
P2 P 0.56624(7) 0.45519(4) 0.49964(3) 0.01693(19) Uani 1 1 d . . . . .
N1 N 0.7491(2) 0.35426(12) 0.61109(9) 0.0156(6) Uani 1 1 d . . . . .
N2 N 0.7635(2) 0.39939(12) 0.50207(9) 0.0159(6) Uani 1 1 d . . . . .
C1 C 0.7266(3) 0.35855(14) 0.65442(11) 0.0167(7) Uani 1 1 d . . . . .
C2 C 0.7891(3) 0.33917(15) 0.68597(11) 0.0202(8) Uani 1 1 d . . . . .
H2 H 0.8451 0.3199 0.6784 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7701(3) 0.34780(16) 0.72812(11) 0.0225(8) Uani 1 1 d . . . . .
H3 H 0.8144 0.3349 0.7481 0.027 Uiso 1 1 calc R . . . .
C4 C 0.6862(3) 0.37536(16) 0.74140(12) 0.0234(8) Uani 1 1 d . . . . .
C5 C 0.6197(3) 0.39171(17) 0.71088(12) 0.0228(8) Uani 1 1 d . . . . .
H5 H 0.5611 0.4084 0.7191 0.027 Uiso 1 1 calc R . . . .
C6 C 0.6379(3) 0.38373(15) 0.66739(11) 0.0191(8) Uani 1 1 d . . . . .
C7 C 0.6697(3) 0.3870(2) 0.78766(12) 0.0354(11) Uani 1 1 d . . . . .
H7A H 0.6049 0.4026 0.7914 0.053 Uiso 1 1 calc GR . . . .
H7B H 0.7206 0.4105 0.7974 0.053 Uiso 1 1 calc GR . . . .
H7C H 0.6730 0.3554 0.8035 0.053 Uiso 1 1 calc GR . . . .
C8 C 0.4597(3) 0.34329(16) 0.63110(12) 0.0207(8) Uani 1 1 d . . . . .
H8 H 0.4992 0.3131 0.6225 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3721(3) 0.3462(2) 0.60031(14) 0.0313(10) Uani 1 1 d . . . . .
H9A H 0.3234 0.3705 0.6105 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.3417 0.3126 0.5977 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.3960 0.3573 0.5733 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.4212(3) 0.33108(17) 0.67553(13) 0.0272(9) Uani 1 1 d . . . . .
H10A H 0.3854 0.3605 0.6863 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.4769 0.3235 0.6936 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.3772 0.3017 0.6744 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.4775(3) 0.45692(16) 0.64935(12) 0.0212(8) Uani 1 1 d . . . . .
H11 H 0.4386 0.4449 0.6736 0.025 Uiso 1 1 calc R . . . .
C12 C 0.4047(4) 0.4775(2) 0.61688(15) 0.0508(16) Uani 1 1 d . . . . .
H12A H 0.3758 0.5093 0.6268 0.076 Uiso 1 1 calc GR . . . .
H12B H 0.3526 0.4525 0.6123 0.076 Uiso 1 1 calc GR . . . .
H12C H 0.4396 0.4838 0.5910 0.076 Uiso 1 1 calc GR . . . .
C13 C 0.5466(3) 0.50024(18) 0.66428(15) 0.0330(10) Uani 1 1 d . . . . .
H13A H 0.5835 0.5137 0.6408 0.050 Uiso 1 1 calc GR . . . .
H13B H 0.5925 0.4868 0.6848 0.050 Uiso 1 1 calc GR . . . .
H13C H 0.5074 0.5275 0.6766 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.8360(3) 0.32176(15) 0.60313(11) 0.0166(8) Uani 1 1 d . . . . .
C15 C 0.8227(3) 0.26817(15) 0.59629(12) 0.0188(8) Uani 1 1 d . . . . .
C16 C 0.9067(3) 0.23711(16) 0.59165(12) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.8986 0.2020 0.5859 0.027 Uiso 1 1 calc R . . . .
C17 C 1.0034(3) 0.25737(17) 0.59548(12) 0.0243(9) Uani 1 1 d . . . . .
C18 C 1.0141(3) 0.30927(16) 0.60366(12) 0.0221(8) Uani 1 1 d . . . . .
H18 H 1.0784 0.3227 0.6068 0.027 Uiso 1 1 calc R . . . .
C19 C 0.9323(3) 0.34264(16) 0.60743(11) 0.0191(8) Uani 1 1 d . . . . .
C20 C 0.7198(3) 0.24407(15) 0.59656(13) 0.0234(8) Uani 1 1 d . . . . .
H20A H 0.6842 0.2543 0.5717 0.035 Uiso 1 1 calc GR . . . .
H20B H 0.6838 0.2556 0.6210 0.035 Uiso 1 1 calc GR . . . .
H20C H 0.7259 0.2070 0.5972 0.035 Uiso 1 1 calc GR . . . .
C21 C 1.0930(3) 0.22160(18) 0.58955(15) 0.0325(10) Uani 1 1 d . . . . .
H21A H 1.0989 0.2124 0.5604 0.049 Uiso 1 1 calc GR . . . .
H21B H 1.0838 0.1908 0.6060 0.049 Uiso 1 1 calc GR . . . .
H21C H 1.1529 0.2390 0.5985 0.049 Uiso 1 1 calc GR . . . .
C22 C 0.9488(3) 0.39887(16) 0.61836(12) 0.0231(8) Uani 1 1 d . . . . .
H22A H 0.9084 0.4202 0.6004 0.035 Uiso 1 1 calc GR . . . .
H22B H 1.0182 0.4074 0.6145 0.035 Uiso 1 1 calc GR . . . .
H22C H 0.9303 0.4047 0.6472 0.035 Uiso 1 1 calc GR . . . .
C23 C 0.7320(3) 0.41196(15) 0.46068(11) 0.0187(8) Uani 1 1 d . . . . .
C24 C 0.7917(3) 0.40022(16) 0.42531(11) 0.0199(8) Uani 1 1 d . . . . .
H24 H 0.8537 0.3845 0.4291 0.024 Uiso 1 1 calc R . . . .
C25 C 0.7596(3) 0.41164(16) 0.38546(12) 0.0237(9) Uani 1 1 d . . . . .
H25 H 0.8001 0.4029 0.3627 0.028 Uiso 1 1 calc R . . . .
C26 C 0.6677(3) 0.43603(17) 0.37790(12) 0.0254(9) Uani 1 1 d . . . . .
C27 C 0.6093(3) 0.44800(17) 0.41232(13) 0.0251(9) Uani 1 1 d . . . . .
H27 H 0.5475 0.4637 0.4080 0.030 Uiso 1 1 calc R . . . .
C28 C 0.6400(3) 0.43732(15) 0.45381(12) 0.0193(8) Uani 1 1 d . . . . .
C29 C 0.6339(4) 0.4483(2) 0.33329(13) 0.0425(13) Uani 1 1 d . . . . .
H29A H 0.5691 0.4644 0.3341 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.6301 0.4168 0.3173 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.6811 0.4714 0.3204 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.4358(3) 0.44582(16) 0.47971(12) 0.0209(8) Uani 1 1 d . . . . .
H30 H 0.4285 0.4685 0.4551 0.025 Uiso 1 1 calc R . . . .
C31 C 0.4162(3) 0.39065(16) 0.46442(13) 0.0235(8) Uani 1 1 d . . . . .
H31A H 0.4190 0.3672 0.4879 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.4661 0.3811 0.4441 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.3510 0.3889 0.4517 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.3558(3) 0.46296(19) 0.51165(13) 0.0291(10) Uani 1 1 d . . . . .
H32A H 0.2913 0.4634 0.4983 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.3715 0.4971 0.5218 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.3547 0.4391 0.5348 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.5795(3) 0.52768(17) 0.50230(13) 0.0290(9) Uani 1 1 d . . . . .
H33 H 0.5539 0.5387 0.5298 0.035 Uiso 1 1 calc R . . . .
C34 C 0.5207(6) 0.5580(2) 0.4685(2) 0.081(3) Uani 1 1 d . . . . .
H34A H 0.5244 0.5944 0.4745 0.122 Uiso 1 1 calc GR . . . .
H34B H 0.4519 0.5471 0.4687 0.122 Uiso 1 1 calc GR . . . .
H34C H 0.5493 0.5513 0.4413 0.122 Uiso 1 1 calc GR . . . .
C35 C 0.6827(4) 0.5454(2) 0.49940(18) 0.0525(14) Uani 1 1 d . . . . .
H35A H 0.7092 0.5367 0.4722 0.079 Uiso 1 1 calc GR . . . .
H35B H 0.7220 0.5289 0.5209 0.079 Uiso 1 1 calc GR . . . .
H35C H 0.6849 0.5823 0.5032 0.079 Uiso 1 1 calc GR . . . .
C36 C 0.8670(3) 0.38196(15) 0.50523(11) 0.0163(8) Uani 1 1 d . . . . .
C37 C 0.8912(3) 0.32990(15) 0.49918(11) 0.0180(8) Uani 1 1 d . . . . .
C38 C 0.9916(3) 0.31466(15) 0.50161(12) 0.0183(8) Uani 1 1 d . . . . .
H38 H 1.0085 0.2802 0.4969 0.022 Uiso 1 1 calc R . . . .
C39 C 1.0672(3) 0.35053(15) 0.51103(11) 0.0180(8) Uani 1 1 d . . . . .
C40 C 1.0422(3) 0.40165(16) 0.51555(11) 0.0199(8) Uani 1 1 d . . . . .
H40 H 1.0926 0.4255 0.5215 0.024 Uiso 1 1 calc R . . . .
C41 C 0.9426(3) 0.41960(16) 0.51143(12) 0.0194(8) Uani 1 1 d . . . . .
C42 C 0.8147(3) 0.29019(15) 0.48723(12) 0.0209(8) Uani 1 1 d . . . . .
H42A H 0.7582 0.2927 0.5058 0.031 Uiso 1 1 calc GR . . . .
H42B H 0.8436 0.2562 0.4894 0.031 Uiso 1 1 calc GR . . . .
H42C H 0.7933 0.2961 0.4588 0.031 Uiso 1 1 calc GR . . . .
C43 C 1.1749(3) 0.33244(16) 0.51483(13) 0.0241(9) Uani 1 1 d . . . . .
H43A H 1.2005 0.3243 0.4874 0.036 Uiso 1 1 calc GR . . . .
H43B H 1.1776 0.3021 0.5323 0.036 Uiso 1 1 calc GR . . . .
H43C H 1.2146 0.3595 0.5272 0.036 Uiso 1 1 calc GR . . . .
C44 C 0.9219(3) 0.47620(16) 0.51124(13) 0.0249(9) Uani 1 1 d . . . . .
H44A H 0.8855 0.4854 0.5362 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.8826 0.4849 0.4869 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.9840 0.4949 0.5105 0.037 Uiso 1 1 calc GR . . . .
Zr2 Zr 0.27228(3) 0.47029(2) 0.82123(2) 0.01894(8) Uani 1 1 d . . . . .
Cl3 Cl 0.14834(7) 0.47560(4) 0.87853(3) 0.0267(2) Uani 1 1 d . . . . .
Cl4 Cl 0.37159(7) 0.42862(4) 0.76519(3) 0.0251(2) Uani 1 1 d . . . . .
P3 P 0.11297(8) 0.41492(4) 0.78199(4) 0.0247(2) Uani 1 1 d . . . . .
P4 P 0.33893(8) 0.37982(4) 0.86611(4) 0.0267(2) Uani 1 1 d . . . . .
N3 N 0.1922(2) 0.52380(13) 0.78439(10) 0.0206(7) Uani 1 1 d . . . . .
N4 N 0.4052(2) 0.48958(13) 0.85245(10) 0.0206(7) Uani 1 1 d . . . . .
C45 C 0.0969(3) 0.52005(16) 0.76487(12) 0.0220(8) Uani 1 1 d . . . . .
C46 C 0.0495(3) 0.56273(18) 0.74663(13) 0.0267(9) Uani 1 1 d . . . . .
H46 H 0.0805 0.5950 0.7472 0.032 Uiso 1 1 calc R . . . .
C47 C -0.0438(3) 0.55745(18) 0.72758(14) 0.0299(10) Uani 1 1 d . . . . .
H47 H -0.0736 0.5864 0.7155 0.036 Uiso 1 1 calc R . . . .
C48 C -0.0935(3) 0.5104(2) 0.72608(14) 0.0333(11) Uani 1 1 d . . . . .
C49 C -0.0471(3) 0.46805(18) 0.74387(13) 0.0278(9) Uani 1 1 d . . . . .
H49 H -0.0795 0.4361 0.7433 0.033 Uiso 1 1 calc R . . . .
C50 C 0.0478(3) 0.47171(17) 0.76288(12) 0.0229(8) Uani 1 1 d . . . . .
C51 C -0.1972(4) 0.5052(2) 0.70637(17) 0.0470(14) Uani 1 1 d . . . . .
H51A H -0.2075 0.4701 0.6974 0.070 Uiso 1 1 calc GR . . . .
H51B H -0.2022 0.5280 0.6826 0.070 Uiso 1 1 calc GR . . . .
H51C H -0.2473 0.5144 0.7267 0.070 Uiso 1 1 calc GR . . . .
C52 C 0.1414(4) 0.37800(18) 0.73270(15) 0.0365(11) Uani 1 1 d . . . . .
H52 H 0.2005 0.3569 0.7391 0.044 Uiso 1 1 calc R . . . .
C53 C 0.0649(5) 0.3416(3) 0.7173(2) 0.0677(18) Uani 1 1 d . . . . .
H53A H 0.0032 0.3598 0.7126 0.102 Uiso 1 1 calc GR . . . .
H53B H 0.0546 0.3148 0.7378 0.102 Uiso 1 1 calc GR . . . .
H53C H 0.0871 0.3264 0.6913 0.102 Uiso 1 1 calc GR . . . .
C54 C 0.1732(4) 0.41489(19) 0.69716(14) 0.0362(11) Uani 1 1 d . . . . .
H54A H 0.1870 0.3952 0.6722 0.054 Uiso 1 1 calc GR . . . .
H54B H 0.2324 0.4334 0.7055 0.054 Uiso 1 1 calc GR . . . .
H54C H 0.1202 0.4391 0.6916 0.054 Uiso 1 1 calc GR . . . .
C55 C 0.0144(4) 0.3743(2) 0.80754(16) 0.0394(12) Uani 1 1 d . . . . .
H55 H -0.0307 0.3621 0.7853 0.047 Uiso 1 1 calc R . . . .
C56 C 0.0618(5) 0.3270(3) 0.8275(2) 0.075(2) Uani 1 1 d . . . . .
H56A H 0.0961 0.3370 0.8528 0.112 Uiso 1 1 calc GR . . . .
H56B H 0.1087 0.3118 0.8082 0.112 Uiso 1 1 calc GR . . . .
H56C H 0.0106 0.3022 0.8342 0.112 Uiso 1 1 calc GR . . . .
C57 C -0.0491(5) 0.4048(3) 0.83934(19) 0.077(2) Uani 1 1 d . . . . .
H57A H -0.1031 0.3833 0.8491 0.115 Uiso 1 1 calc GR . . . .
H57B H -0.0759 0.4352 0.8260 0.115 Uiso 1 1 calc GR . . . .
H57C H -0.0080 0.4148 0.8628 0.115 Uiso 1 1 calc GR . . . .
C58 C 0.2405(3) 0.57393(15) 0.77932(12) 0.0208(8) Uani 1 1 d . . . . .
C59 C 0.2943(3) 0.58453(16) 0.74261(12) 0.0224(8) Uani 1 1 d . . . . .
C60 C 0.3409(3) 0.63282(17) 0.73848(14) 0.0291(10) Uani 1 1 d . . . . .
H60 H 0.3784 0.6395 0.7144 0.035 Uiso 1 1 calc R . . . .
C61 C 0.3334(3) 0.67090(17) 0.76873(13) 0.0272(9) Uani 1 1 d . . . . .
C62 C 0.2743(3) 0.66042(16) 0.80345(13) 0.0251(9) Uani 1 1 d . . . . .
H62 H 0.2655 0.6863 0.8235 0.030 Uiso 1 1 calc R . . . .
C63 C 0.2276(3) 0.61293(15) 0.80963(12) 0.0220(8) Uani 1 1 d . . . . .
C64 C 0.2989(3) 0.54632(19) 0.70701(13) 0.0323(10) Uani 1 1 d . . . . .
H64A H 0.3397 0.5601 0.6848 0.048 Uiso 1 1 calc GR . . . .
H64B H 0.2325 0.5400 0.6966 0.048 Uiso 1 1 calc GR . . . .
H64C H 0.3275 0.5144 0.7169 0.048 Uiso 1 1 calc GR . . . .
C65 C 0.3860(4) 0.72217(18) 0.76374(17) 0.0401(12) Uani 1 1 d . . . . .
H65A H 0.3445 0.7493 0.7748 0.060 Uiso 1 1 calc GR . . . .
H65B H 0.3988 0.7285 0.7345 0.060 Uiso 1 1 calc GR . . . .
H65C H 0.4484 0.7214 0.7788 0.060 Uiso 1 1 calc GR . . . .
C66 C 0.1610(3) 0.60517(18) 0.84751(13) 0.0294(9) Uani 1 1 d . . . . .
H66A H 0.1094 0.5806 0.8408 0.044 Uiso 1 1 calc GR . . . .
H66B H 0.1311 0.6376 0.8553 0.044 Uiso 1 1 calc GR . . . .
H66C H 0.2003 0.5923 0.8706 0.044 Uiso 1 1 calc GR . . . .
C67 C 0.4826(3) 0.45710(16) 0.86867(12) 0.0226(9) Uani 1 1 d . . . . .
C68 C 0.5779(3) 0.47606(17) 0.87961(12) 0.0257(9) Uani 1 1 d . . . . .
H68 H 0.5916 0.5112 0.8765 0.031 Uiso 1 1 calc R . . . .
C69 C 0.6514(3) 0.44361(19) 0.89485(14) 0.0321(10) Uani 1 1 d . . . . .
H69 H 0.7135 0.4576 0.9017 0.039 Uiso 1 1 calc R . . . .
C70 C 0.6362(3) 0.39110(18) 0.90027(14) 0.0319(10) Uani 1 1 d . . . . .
C71 C 0.5425(3) 0.37218(18) 0.89006(14) 0.0298(10) Uani 1 1 d . . . . .
H71 H 0.5300 0.3370 0.8938 0.036 Uiso 1 1 calc R . . . .
C72 C 0.4648(3) 0.40361(16) 0.87427(13) 0.0235(8) Uani 1 1 d . . . . .
C73 C 0.7194(4) 0.3551(2) 0.91608(18) 0.0463(13) Uani 1 1 d . . . . .
H73A H 0.6923 0.3313 0.9363 0.069 Uiso 1 1 calc GR . . . .
H73B H 0.7712 0.3754 0.9291 0.069 Uiso 1 1 calc GR . . . .
H73C H 0.7470 0.3362 0.8928 0.069 Uiso 1 1 calc GR . . . .
C74 C 0.3528(4) 0.31295(18) 0.84228(17) 0.0397(12) Uani 1 1 d . . . . .
H74 H 0.2888 0.3070 0.8280 0.048 Uiso 1 1 calc R . . . .
C75 C 0.3607(7) 0.2695(3) 0.8726(3) 0.096(3) Uani 1 1 d . . . . .
H75A H 0.4250 0.2705 0.8861 0.143 Uiso 1 1 calc GR . . . .
H75B H 0.3532 0.2372 0.8579 0.143 Uiso 1 1 calc GR . . . .
H75C H 0.3089 0.2726 0.8934 0.143 Uiso 1 1 calc GR . . . .
C76 C 0.4293(4) 0.3101(2) 0.80760(18) 0.0468(13) Uani 1 1 d . . . . .
H76A H 0.4180 0.3378 0.7880 0.070 Uiso 1 1 calc GR . . . .
H76B H 0.4235 0.2775 0.7933 0.070 Uiso 1 1 calc GR . . . .
H76C H 0.4953 0.3133 0.8194 0.070 Uiso 1 1 calc GR . . . .
C77 C 0.2992(4) 0.3667(2) 0.92165(16) 0.0400(12) Uani 1 1 d . . . . .
H77 H 0.3423 0.3386 0.9319 0.048 Uiso 1 1 calc R . . . .
C78 C 0.3183(4) 0.4126(2) 0.95046(15) 0.0446(12) Uani 1 1 d . . . . .
H78A H 0.2822 0.4423 0.9402 0.067 Uiso 1 1 calc GR . . . .
H78B H 0.3887 0.4203 0.9510 0.067 Uiso 1 1 calc GR . . . .
H78C H 0.2960 0.4044 0.9784 0.067 Uiso 1 1 calc GR . . . .
C79 C 0.1943(5) 0.3487(3) 0.9275(2) 0.0668(18) Uani 1 1 d . . . . .
H79A H 0.1827 0.3415 0.9567 0.100 Uiso 1 1 calc GR . . . .
H79B H 0.1836 0.3177 0.9113 0.100 Uiso 1 1 calc GR . . . .
H79C H 0.1489 0.3752 0.9182 0.100 Uiso 1 1 calc GR . . . .
C80 C 0.4298(3) 0.54438(15) 0.85459(12) 0.0194(8) Uani 1 1 d . . . . .
C81 C 0.4873(3) 0.56733(15) 0.82236(13) 0.0202(8) Uani 1 1 d . . . . .
C82 C 0.5170(3) 0.61867(16) 0.82750(13) 0.0229(9) Uani 1 1 d . . . . .
H82 H 0.5537 0.6345 0.8062 0.027 Uiso 1 1 calc R . . . .
C83 C 0.4938(3) 0.64720(16) 0.86339(13) 0.0232(9) Uani 1 1 d . . . . .
C84 C 0.4376(3) 0.62350(16) 0.89403(13) 0.0228(8) Uani 1 1 d . . . . .
H84 H 0.4201 0.6423 0.9179 0.027 Uiso 1 1 calc R . . . .
C85 C 0.4059(3) 0.57234(16) 0.89066(12) 0.0212(8) Uani 1 1 d . . . . .
C86 C 0.5236(3) 0.53768(16) 0.78460(12) 0.0234(9) Uani 1 1 d . . . . .
H86A H 0.5696 0.5588 0.7689 0.035 Uiso 1 1 calc GR . . . .
H86B H 0.4676 0.5287 0.7671 0.035 Uiso 1 1 calc GR . . . .
H86C H 0.5569 0.5066 0.7937 0.035 Uiso 1 1 calc GR . . . .
C87 C 0.5323(4) 0.70156(17) 0.86880(16) 0.0341(11) Uani 1 1 d . . . . .
H87A H 0.5143 0.7141 0.8962 0.051 Uiso 1 1 calc GR . . . .
H87B H 0.5033 0.7236 0.8477 0.051 Uiso 1 1 calc GR . . . .
H87C H 0.6039 0.7017 0.8660 0.051 Uiso 1 1 calc GR . . . .
C88 C 0.3521(3) 0.54791(17) 0.92711(12) 0.0251(9) Uani 1 1 d . . . . .
H88A H 0.2930 0.5306 0.9171 0.038 Uiso 1 1 calc GR . . . .
H88B H 0.3336 0.5743 0.9470 0.038 Uiso 1 1 calc GR . . . .
H88C H 0.3954 0.5232 0.9405 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4618(10) . ?
Zr1 Cl2 2.4504(10) . ?
Zr1 P1 2.8590(10) . ?
Zr1 P2 2.9319(10) . ?
Zr1 N1 2.122(3) . ?
Zr1 N2 2.095(3) . ?
P1 C6 1.816(4) . ?
P1 C8 1.868(4) . ?
P1 C11 1.868(4) . ?
P2 C28 1.817(4) . ?
P2 C30 1.868(4) . ?
P2 C33 1.880(5) . ?
N1 C1 1.414(4) . ?
N1 C14 1.452(5) . ?
N2 C23 1.418(5) . ?
N2 C36 1.456(5) . ?
C1 C2 1.397(5) . ?
C1 C6 1.412(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(6) . ?
C4 C5 1.381(5) . ?
C4 C7 1.517(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.419(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.527(5) . ?
C8 C10 1.535(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.514(6) . ?
C11 C13 1.524(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.411(5) . ?
C14 C19 1.400(5) . ?
C15 C16 1.386(5) . ?
C15 C20 1.507(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.397(6) . ?
C17 C18 1.371(6) . ?
C17 C21 1.523(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.396(5) . ?
C19 C22 1.507(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.410(5) . ?
C23 C28 1.409(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(6) . ?
C26 C27 1.378(6) . ?
C26 C29 1.521(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.408(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.526(6) . ?
C30 C32 1.538(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.542(7) . ?
C33 C35 1.454(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.395(5) . ?
C36 C41 1.414(5) . ?
C37 C38 1.398(5) . ?
C37 C42 1.495(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.402(5) . ?
C39 C40 1.368(6) . ?
C39 C43 1.515(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.414(5) . ?
C41 C44 1.486(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Zr2 Cl3 2.4640(10) . ?
Zr2 Cl4 2.4666(10) . ?
Zr2 P3 2.8488(11) . ?
Zr2 P4 2.8761(12) . ?
Zr2 N3 2.102(3) . ?
Zr2 N4 2.093(3) . ?
P3 C50 1.809(4) . ?
P3 C52 1.872(4) . ?
P3 C55 1.867(5) . ?
P4 C72 1.807(4) . ?
P4 C74 1.893(5) . ?
P4 C77 1.874(5) . ?
N3 C45 1.419(5) . ?
N3 C58 1.454(5) . ?
N4 C67 1.426(5) . ?
N4 C80 1.453(5) . ?
C45 C46 1.396(6) . ?
C45 C50 1.410(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(7) . ?
C48 C49 1.377(7) . ?
C48 C51 1.526(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.406(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9800 . ?
C52 C53 1.470(8) . ?
C52 C54 1.537(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55 0.9800 . ?
C55 C56 1.515(8) . ?
C55 C57 1.535(8) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.397(6) . ?
C58 C63 1.404(5) . ?
C59 C60 1.398(6) . ?
C59 C64 1.502(6) . ?
C60 H60 0.9300 . ?
C60 C61 1.378(6) . ?
C61 C62 1.383(6) . ?
C61 C65 1.506(6) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(6) . ?
C63 C66 1.509(6) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.407(6) . ?
C67 C72 1.411(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.377(6) . ?
C69 H69 0.9300 . ?
C69 C70 1.380(7) . ?
C70 C71 1.381(6) . ?
C70 C73 1.532(6) . ?
C71 H71 0.9300 . ?
C71 C72 1.408(6) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74 0.9800 . ?
C74 C75 1.481(9) . ?
C74 C76 1.505(7) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77 0.9800 . ?
C77 C78 1.519(7) . ?
C77 C79 1.487(8) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 C81 1.410(5) . ?
C80 C85 1.391(5) . ?
C81 C82 1.392(6) . ?
C81 C86 1.503(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.392(6) . ?
C83 C84 1.373(6) . ?
C83 C87 1.503(6) . ?
C84 H84 0.9300 . ?
C84 C85 1.390(6) . ?
C85 C88 1.501(6) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?

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
Cl1 Zr1 P1 84.13(3) . . ?
Cl1 Zr1 P2 80.56(3) . . ?
Cl2 Zr1 Cl1 156.40(4) . . ?
Cl2 Zr1 P1 78.83(3) . . ?
Cl2 Zr1 P2 85.12(3) . . ?
P1 Zr1 P2 96.11(3) . . ?
N1 Zr1 Cl1 98.88(9) . . ?
N1 Zr1 Cl2 91.41(9) . . ?
N1 Zr1 P1 72.30(8) . . ?
N1 Zr1 P2 168.36(8) . . ?
N2 Zr1 Cl1 92.94(9) . . ?
N2 Zr1 Cl2 100.08(9) . . ?
N2 Zr1 P1 167.20(8) . . ?
N2 Zr1 P2 71.10(8) . . ?
N2 Zr1 N1 120.49(11) . . ?
C6 P1 Zr1 94.63(12) . . ?
C6 P1 C8 100.94(18) . . ?
C6 P1 C11 104.43(17) . . ?
C8 P1 Zr1 114.33(13) . . ?
C11 P1 Zr1 130.12(14) . . ?
C11 P1 C8 106.70(18) . . ?
C28 P2 Zr1 94.99(12) . . ?
C28 P2 C30 101.53(18) . . ?
C28 P2 C33 103.73(19) . . ?
C30 P2 Zr1 131.08(13) . . ?
C30 P2 C33 103.38(18) . . ?
C33 P2 Zr1 116.89(12) . . ?
C1 N1 Zr1 129.4(2) . . ?
C1 N1 C14 112.6(3) . . ?
C14 N1 Zr1 117.6(2) . . ?
C23 N2 Zr1 132.2(2) . . ?
C23 N2 C36 114.5(3) . . ?
C36 N2 Zr1 113.0(2) . . ?
C2 C1 N1 123.0(3) . . ?
C2 C1 C6 117.1(3) . . ?
C6 C1 N1 119.9(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C7 120.8(4) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 121.8(4) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 P1 117.8(3) . . ?
C1 C6 C5 119.7(3) . . ?
C5 C6 P1 122.3(3) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 105.8 . . ?
C9 C8 P1 113.2(3) . . ?
C9 C8 H8 105.8 . . ?
C9 C8 C10 110.1(3) . . ?
C10 C8 P1 115.3(3) . . ?
C10 C8 H8 105.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.9 . . ?
C12 C11 P1 109.6(3) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 110.1(4) . . ?
C13 C11 P1 113.3(3) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 119.5(3) . . ?
C19 C14 N1 119.6(3) . . ?
C19 C14 C15 120.5(3) . . ?
C14 C15 C20 121.1(3) . . ?
C16 C15 C14 118.8(4) . . ?
C16 C15 C20 120.0(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C21 119.2(4) . . ?
C18 C17 C16 118.6(4) . . ?
C18 C17 C21 122.2(4) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.4(4) . . ?
C19 C18 H18 118.8 . . ?
C14 C19 C22 121.8(3) . . ?
C18 C19 C14 118.2(4) . . ?
C18 C19 C22 119.9(4) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 121.5(3) . . ?
C28 C23 N2 120.5(3) . . ?
C28 C23 C24 117.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(4) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C29 120.9(4) . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 C29 121.7(4) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.4(4) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 P2 117.8(3) . . ?
C27 C28 P2 123.0(3) . . ?
C27 C28 C23 119.3(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 106.6 . . ?
C31 C30 P2 112.9(3) . . ?
C31 C30 H30 106.6 . . ?
C31 C30 C32 111.0(3) . . ?
C32 C30 P2 112.7(3) . . ?
C32 C30 H30 106.6 . . ?
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 107.2 . . ?
C34 C33 P2 115.2(3) . . ?
C34 C33 H33 107.2 . . ?
C35 C33 P2 113.5(3) . . ?
C35 C33 H33 107.2 . . ?
C35 C33 C34 106.1(5) . . ?
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 . . ?
C37 C36 N2 120.5(3) . . ?
C37 C36 C41 121.0(3) . . ?
C41 C36 N2 118.3(3) . . ?
C36 C37 C38 119.1(3) . . ?
C36 C37 C42 122.4(3) . . ?
C38 C37 C42 118.4(3) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 121.1(4) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C43 119.8(3) . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 C43 121.3(4) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.4(4) . . ?
C41 C40 H40 118.8 . . ?
C36 C41 C44 122.8(3) . . ?
C40 C41 C36 117.3(4) . . ?
C40 C41 C44 119.8(4) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Cl3 Zr2 Cl4 156.72(4) . . ?
Cl3 Zr2 P3 81.40(3) . . ?
Cl3 Zr2 P4 83.46(4) . . ?
Cl4 Zr2 P3 82.32(3) . . ?
Cl4 Zr2 P4 80.70(4) . . ?
P3 Zr2 P4 92.36(3) . . ?
N3 Zr2 Cl3 91.96(9) . . ?
N3 Zr2 Cl4 99.03(9) . . ?
N3 Zr2 P3 72.91(9) . . ?
N3 Zr2 P4 165.10(9) . . ?
N4 Zr2 Cl3 101.85(9) . . ?
N4 Zr2 Cl4 89.46(9) . . ?
N4 Zr2 P3 163.63(10) . . ?
N4 Zr2 P4 72.28(10) . . ?
N4 Zr2 N3 122.61(13) . . ?
C50 P3 Zr2 95.73(13) . . ?
C50 P3 C52 103.2(2) . . ?
C50 P3 C55 105.1(2) . . ?
C52 P3 Zr2 118.05(16) . . ?
C55 P3 Zr2 128.06(16) . . ?
C55 P3 C52 102.8(2) . . ?
C72 P4 Zr2 94.76(14) . . ?
C72 P4 C74 106.0(2) . . ?
C72 P4 C77 100.9(2) . . ?
C74 P4 Zr2 124.83(17) . . ?
C77 P4 Zr2 121.77(17) . . ?
C77 P4 C74 103.9(2) . . ?
C45 N3 Zr2 130.9(3) . . ?
C45 N3 C58 114.2(3) . . ?
C58 N3 Zr2 114.9(2) . . ?
C67 N4 Zr2 130.2(3) . . ?
C67 N4 C80 113.0(3) . . ?
C80 N4 Zr2 116.4(2) . . ?
C46 C45 N3 122.3(4) . . ?
C46 C45 C50 117.9(4) . . ?
C50 C45 N3 119.8(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(4) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 C51 121.7(4) . . ?
C49 C48 C47 117.8(4) . . ?
C49 C48 C51 120.5(5) . . ?
C48 C49 H49 119.1 . . ?
C48 C49 C50 121.8(4) . . ?
C50 C49 H49 119.1 . . ?
C45 C50 P3 118.5(3) . . ?
C49 C50 P3 121.5(3) . . ?
C49 C50 C45 119.8(4) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
P3 C52 H52 105.8 . . ?
C53 C52 P3 117.6(4) . . ?
C53 C52 H52 105.8 . . ?
C53 C52 C54 110.0(5) . . ?
C54 C52 P3 110.9(3) . . ?
C54 C52 H52 105.8 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
P3 C55 H55 107.4 . . ?
C56 C55 P3 109.9(4) . . ?
C56 C55 H55 107.4 . . ?
C56 C55 C57 111.5(5) . . ?
C57 C55 P3 112.9(4) . . ?
C57 C55 H55 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 N3 119.6(3) . . ?
C59 C58 C63 119.7(4) . . ?
C63 C58 N3 120.5(3) . . ?
C58 C59 C60 118.8(4) . . ?
C58 C59 C64 121.5(4) . . ?
C60 C59 C64 119.7(4) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 C59 122.5(4) . . ?
C61 C60 H60 118.8 . . ?
C60 C61 C62 117.3(4) . . ?
C60 C61 C65 121.2(4) . . ?
C62 C61 C65 121.5(4) . . ?
C61 C62 H62 118.6 . . ?
C61 C62 C63 122.8(4) . . ?
C63 C62 H62 118.6 . . ?
C58 C63 C66 121.7(4) . . ?
C62 C63 C58 118.7(4) . . ?
C62 C63 C66 119.6(4) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 N4 122.7(4) . . ?
C68 C67 C72 117.4(4) . . ?
C72 C67 N4 119.9(4) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.3(4) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 118.8 . . ?
C68 C69 C70 122.4(4) . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C71 116.8(4) . . ?
C69 C70 C73 121.9(4) . . ?
C71 C70 C73 121.3(4) . . ?
C70 C71 H71 118.4 . . ?
C70 C71 C72 123.1(4) . . ?
C72 C71 H71 118.4 . . ?
C67 C72 P4 118.0(3) . . ?
C71 C72 P4 122.7(3) . . ?
C71 C72 C67 119.0(4) . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
P4 C74 H74 104.1 . . ?
C75 C74 P4 115.9(4) . . ?
C75 C74 H74 104.1 . . ?
C75 C74 C76 113.1(5) . . ?
C76 C74 P4 113.8(4) . . ?
C76 C74 H74 104.1 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
P4 C77 H77 106.2 . . ?
C78 C77 P4 112.3(3) . . ?
C78 C77 H77 106.2 . . ?
C79 C77 P4 116.1(4) . . ?
C79 C77 H77 106.2 . . ?
C79 C77 C78 109.0(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 N4 119.8(3) . . ?
C85 C80 N4 119.4(3) . . ?
C85 C80 C81 120.4(4) . . ?
C80 C81 C86 122.8(4) . . ?
C82 C81 C80 118.0(4) . . ?
C82 C81 C86 119.1(4) . . ?
C81 C82 H82 118.8 . . ?
C81 C82 C83 122.4(4) . . ?
C83 C82 H82 118.8 . . ?
C82 C83 C87 120.7(4) . . ?
C84 C83 C82 117.9(4) . . ?
C84 C83 C87 121.4(4) . . ?
C83 C84 H84 118.8 . . ?
C83 C84 C85 122.3(4) . . ?
C85 C84 H84 118.8 . . ?
C80 C85 C88 121.9(4) . . ?
C84 C85 C80 119.0(4) . . ?
C84 C85 C88 119.0(4) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_refine_special_details          SQUEEZE
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9262a_0m
_database_code_depnum_ccdc_archive 'CCDC 1582607'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C44 H62 Cl N2 P2 Zr'
_chemical_formula_sum            'C44 H62 Cl N2 P2 Zr'
_chemical_formula_weight         807.56
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   17.7014(6)
_cell_length_b                   13.7831(5)
_cell_length_c                   17.8222(7)
_cell_angle_alpha                90
_cell_angle_beta                 99.9610(10)
_cell_angle_gamma                90
_cell_volume                     4282.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9195
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.527
_cell_measurement_theta_min      2.995
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0530 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9405.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            94375
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.568
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8768
_reflns_number_total             9863
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
Bruker APEX3 v2016.1-0
;
_computing_data_reduction        
;
Bruker SAINT v8.37A
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
'shelXT v2014/5'
;
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.099
_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)+(0.0515P)²+6.1753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1068
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.53815(2) 0.70853(2) 0.22995(2) 0.01113(7) Uani 1 1 d . . . . .
Cl1 Cl 0.62208(4) 0.76479(5) 0.14464(4) 0.03576(15) Uani 1 1 d . . . . .
P1 P 0.58385(3) 0.51862(4) 0.21484(3) 0.01152(11) Uani 1 1 d . . . . .
P2 P 0.48787(3) 0.89497(4) 0.24612(3) 0.01255(11) Uani 1 1 d . . . . .
N1 N 0.43595(9) 0.62117(12) 0.19595(10) 0.0136(3) Uani 1 1 d . . . . .
N2 N 0.58795(10) 0.75540(12) 0.34537(10) 0.0129(3) Uani 1 1 d . . . . .
C1 C 0.59376(11) 0.85058(15) 0.37410(12) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.55326(12) 0.92752(15) 0.33188(12) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.56265(13) 1.02303(15) 0.35899(13) 0.0178(4) Uani 1 1 d . . . . .
H3 H 0.5352 1.0734 0.3297 0.021 Uiso 1 1 calc R . . . .
C4 C 0.61040(14) 1.04724(16) 0.42700(13) 0.0205(4) Uani 1 1 d . . . . .
C5 C 0.64774(14) 0.97066(17) 0.46923(13) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.6795 0.9843 0.5167 0.026 Uiso 1 1 calc R . . . .
C6 C 0.64004(13) 0.87504(16) 0.44433(12) 0.0179(4) Uani 1 1 d . . . . .
H6 H 0.6664 0.8252 0.4751 0.021 Uiso 1 1 calc R . . . .
C7 C 0.62276(19) 1.15139(18) 0.45160(15) 0.0346(6) Uani 1 1 d . . . . .
H7A H 0.6743 1.1719 0.4454 0.052 Uiso 1 1 calc GR . . . .
H7B H 0.6174 1.1576 0.5052 0.052 Uiso 1 1 calc GR . . . .
H7C H 0.5846 1.1925 0.4202 0.052 Uiso 1 1 calc GR . . . .
C8 C 0.49543(12) 0.99095(16) 0.17481(12) 0.0174(4) Uani 1 1 d . . . . .
H8 H 0.4713 1.0511 0.1912 0.021 Uiso 1 1 calc R . . . .
C9 C 0.57798(13) 1.01556(19) 0.16722(15) 0.0255(5) Uani 1 1 d . . . . .
H9A H 0.6057 1.0389 0.2163 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.5778 1.0662 0.1286 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.6033 0.9574 0.1520 0.038 Uiso 1 1 calc GR . . . .
C10 C 0.44910(15) 0.95968(18) 0.09791(14) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.4745 0.9046 0.0780 0.038 Uiso 1 1 calc GR . . . .
H10B H 0.4458 1.0139 0.0619 0.038 Uiso 1 1 calc GR . . . .
H10C H 0.3974 0.9406 0.1046 0.038 Uiso 1 1 calc GR . . . .
C11 C 0.39045(12) 0.91194(16) 0.27031(13) 0.0178(4) Uani 1 1 d . . . . .
H11 H 0.3540 0.8732 0.2328 0.021 Uiso 1 1 calc R . . . .
C12 C 0.36002(14) 1.01578(18) 0.26741(17) 0.0299(6) Uani 1 1 d . . . . .
H12A H 0.3956 1.0567 0.3020 0.045 Uiso 1 1 calc GR . . . .
H12B H 0.3096 1.0165 0.2830 0.045 Uiso 1 1 calc GR . . . .
H12C H 0.3553 1.0408 0.2153 0.045 Uiso 1 1 calc GR . . . .
C13 C 0.38960(13) 0.86829(18) 0.34906(13) 0.0227(5) Uani 1 1 d . . . . .
H13A H 0.4143 0.8044 0.3524 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.3365 0.8613 0.3570 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.4175 0.9111 0.3882 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.63265(11) 0.68395(14) 0.39247(11) 0.0122(4) Uani 1 1 d . . . . .
C15 C 0.70936(12) 0.66553(15) 0.38450(12) 0.0147(4) Uani 1 1 d . . . . .
C16 C 0.74891(12) 0.58881(15) 0.42482(12) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.8003 0.5762 0.4189 0.020 Uiso 1 1 calc R . . . .
C17 C 0.71523(12) 0.53023(16) 0.47345(12) 0.0173(4) Uani 1 1 d . . . . .
C18 C 0.64205(12) 0.55459(16) 0.48542(12) 0.0165(4) Uani 1 1 d . . . . .
H18 H 0.6195 0.5180 0.5210 0.020 Uiso 1 1 calc R . . . .
C19 C 0.60082(11) 0.63100(15) 0.44688(11) 0.0144(4) Uani 1 1 d . . . . .
C20 C 0.74874(12) 0.72834(16) 0.33422(13) 0.0190(4) Uani 1 1 d . . . . .
H20A H 0.7236 0.7206 0.2811 0.028 Uiso 1 1 calc GR . . . .
H20B H 0.8027 0.7091 0.3394 0.028 Uiso 1 1 calc GR . . . .
H20C H 0.7456 0.7964 0.3494 0.028 Uiso 1 1 calc GR . . . .
C21 C 0.75683(14) 0.44291(18) 0.51131(15) 0.0266(5) Uani 1 1 d . . . . .
H21A H 0.7697 0.4541 0.5663 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.8040 0.4323 0.4907 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.7238 0.3856 0.5015 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.52301(13) 0.65651(18) 0.46412(13) 0.0217(5) Uani 1 1 d . . . . .
H22A H 0.5266 0.7165 0.4941 0.032 Uiso 1 1 calc GR . . . .
H22B H 0.5047 0.6038 0.4932 0.032 Uiso 1 1 calc GR . . . .
H22C H 0.4870 0.6659 0.4163 0.032 Uiso 1 1 calc GR . . . .
C23 C 0.42807(12) 0.52567(15) 0.16805(11) 0.0138(4) Uani 1 1 d . . . . .
C24 C 0.35612(12) 0.48358(16) 0.13905(12) 0.0179(4) Uani 1 1 d . . . . .
H24 H 0.3106 0.5199 0.1392 0.021 Uiso 1 1 calc R . . . .
C25 C 0.35127(13) 0.38954(16) 0.11033(13) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.3021 0.3630 0.0914 0.025 Uiso 1 1 calc R . . . .
C26 C 0.41585(14) 0.33309(16) 0.10840(13) 0.0209(4) Uani 1 1 d . . . . .
C27 C 0.48676(13) 0.37374(16) 0.13836(13) 0.0190(4) Uani 1 1 d . . . . .
H27 H 0.5319 0.3365 0.1383 0.023 Uiso 1 1 calc R . . . .
C28 C 0.49353(12) 0.46737(15) 0.16848(12) 0.0143(4) Uani 1 1 d . . . . .
C29 C 0.40986(17) 0.23184(18) 0.07582(17) 0.0324(6) Uani 1 1 d . . . . .
H29A H 0.3842 0.2341 0.0225 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.3801 0.1911 0.1051 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.4614 0.2045 0.0787 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.65413(12) 0.48565(15) 0.15364(12) 0.0170(4) Uani 1 1 d . . . . .
H30 H 0.6567 0.4132 0.1517 0.020 Uiso 1 1 calc R . . . .
C31 C 0.63017(16) 0.52243(18) 0.07213(13) 0.0270(5) Uani 1 1 d . . . . .
H31A H 0.5796 0.4962 0.0507 0.040 Uiso 1 1 calc GR . . . .
H31B H 0.6678 0.5012 0.0411 0.040 Uiso 1 1 calc GR . . . .
H31C H 0.6278 0.5935 0.0723 0.040 Uiso 1 1 calc GR . . . .
C32 C 0.73366(13) 0.52280(19) 0.18942(15) 0.0260(5) Uani 1 1 d . . . . .
H32A H 0.7343 0.5938 0.1873 0.039 Uiso 1 1 calc GR . . . .
H32B H 0.7720 0.4967 0.1613 0.039 Uiso 1 1 calc GR . . . .
H32C H 0.7456 0.5016 0.2426 0.039 Uiso 1 1 calc GR . . . .
C33 C 0.61052(12) 0.44322(15) 0.30211(12) 0.0155(4) Uani 1 1 d . . . . .
H33 H 0.6484 0.4819 0.3383 0.019 Uiso 1 1 calc R . . . .
C34 C 0.64824(16) 0.34545(18) 0.29227(14) 0.0269(5) Uani 1 1 d . . . . .
H34A H 0.6123 0.3041 0.2584 0.040 Uiso 1 1 calc GR . . . .
H34B H 0.6621 0.3139 0.3420 0.040 Uiso 1 1 calc GR . . . .
H34C H 0.6945 0.3556 0.2700 0.040 Uiso 1 1 calc GR . . . .
C35 C 0.54014(13) 0.42942(18) 0.34017(13) 0.0217(5) Uani 1 1 d . . . . .
H35A H 0.5160 0.4925 0.3453 0.033 Uiso 1 1 calc GR . . . .
H35B H 0.5559 0.4006 0.3907 0.033 Uiso 1 1 calc GR . . . .
H35C H 0.5034 0.3864 0.3089 0.033 Uiso 1 1 calc GR . . . .
C36 C 0.36418(11) 0.67222(15) 0.19056(12) 0.0146(4) Uani 1 1 d . . . . .
C37 C 0.33421(12) 0.72139(15) 0.12246(12) 0.0163(4) Uani 1 1 d . . . . .
C38 C 0.26347(13) 0.76858(16) 0.11744(13) 0.0186(4) Uani 1 1 d . . . . .
H38 H 0.2431 0.8023 0.0719 0.022 Uiso 1 1 calc R . . . .
C39 C 0.22213(12) 0.76755(16) 0.17725(14) 0.0187(4) Uani 1 1 d . . . . .
C40 C 0.25228(12) 0.71790(15) 0.24314(13) 0.0175(4) Uani 1 1 d . . . . .
H40 H 0.2248 0.7173 0.2844 0.021 Uiso 1 1 calc R . . . .
C41 C 0.32234(12) 0.66850(15) 0.25049(13) 0.0164(4) Uani 1 1 d . . . . .
C42 C 0.37443(14) 0.71795(17) 0.05469(13) 0.0220(5) Uani 1 1 d . . . . .
H42A H 0.4279 0.7383 0.0702 0.033 Uiso 1 1 calc GR . . . .
H42B H 0.3487 0.7617 0.0150 0.033 Uiso 1 1 calc GR . . . .
H42C H 0.3729 0.6516 0.0347 0.033 Uiso 1 1 calc GR . . . .
C43 C 0.14473(13) 0.81596(19) 0.17031(16) 0.0268(5) Uani 1 1 d . . . . .
H43A H 0.1413 0.8689 0.1332 0.040 Uiso 1 1 calc GR . . . .
H43B H 0.1383 0.8421 0.2200 0.040 Uiso 1 1 calc GR . . . .
H43C H 0.1043 0.7683 0.1533 0.040 Uiso 1 1 calc GR . . . .
C44 C 0.34807(14) 0.60765(18) 0.32011(14) 0.0235(5) Uani 1 1 d . . . . .
H44A H 0.3179 0.5477 0.3166 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.3406 0.6439 0.3656 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.4025 0.5916 0.3236 0.035 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 Cl1 2.4294(7) . ?
Zr1 P1 2.7666(5) . ?
Zr1 P2 2.7509(5) . ?
Zr1 N1 2.1705(17) . ?
Zr1 N2 2.1906(17) . ?
P1 C28 1.811(2) . ?
P1 C30 1.847(2) . ?
P1 C33 1.862(2) . ?
P2 C2 1.807(2) . ?
P2 C8 1.855(2) . ?
P2 C11 1.863(2) . ?
N1 C23 1.405(3) . ?
N1 C36 1.441(2) . ?
N2 C1 1.405(3) . ?
N2 C14 1.439(3) . ?
C1 C2 1.421(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.395(3) . ?
C4 C7 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.529(3) . ?
C8 C10 1.532(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 1.0000 . ?
C11 C12 1.527(3) . ?
C11 C13 1.529(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.413(3) . ?
C14 C19 1.407(3) . ?
C15 C16 1.397(3) . ?
C15 C20 1.501(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(3) . ?
C17 C18 1.390(3) . ?
C17 C21 1.508(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 C22 1.504(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C24 1.414(3) . ?
C23 C28 1.409(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 C27 1.394(3) . ?
C26 C29 1.508(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.528(3) . ?
C30 C32 1.530(3) . ?
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 1.527(3) . ?
C33 C35 1.530(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.411(3) . ?
C36 C41 1.402(3) . ?
C37 C38 1.400(3) . ?
C37 C42 1.505(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(3) . ?
C39 C40 1.384(3) . ?
C39 C43 1.510(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.401(3) . ?
C41 C44 1.502(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
Cl1 Zr1 P1 91.17(2) . . ?
Cl1 Zr1 P2 90.65(2) . . ?
P2 Zr1 P1 177.975(16) . . ?
N1 Zr1 Cl1 124.94(5) . . ?
N1 Zr1 P1 72.03(5) . . ?
N1 Zr1 P2 106.16(5) . . ?
N1 Zr1 N2 127.33(7) . . ?
N2 Zr1 Cl1 107.65(5) . . ?
N2 Zr1 P1 107.07(5) . . ?
N2 Zr1 P2 73.20(5) . . ?
C28 P1 Zr1 99.41(7) . . ?
C28 P1 C30 105.44(10) . . ?
C28 P1 C33 103.86(10) . . ?
C30 P1 Zr1 121.89(7) . . ?
C30 P1 C33 104.87(10) . . ?
C33 P1 Zr1 118.87(7) . . ?
C2 P2 Zr1 98.57(7) . . ?
C2 P2 C8 106.91(10) . . ?
C2 P2 C11 104.85(10) . . ?
C8 P2 Zr1 122.09(7) . . ?
C8 P2 C11 104.38(10) . . ?
C11 P2 Zr1 118.08(7) . . ?
C23 N1 Zr1 130.18(13) . . ?
C23 N1 C36 113.67(16) . . ?
C36 N1 Zr1 115.49(12) . . ?
C1 N2 Zr1 127.55(13) . . ?
C1 N2 C14 115.35(16) . . ?
C14 N2 Zr1 115.93(12) . . ?
N2 C1 C2 120.36(18) . . ?
N2 C1 C6 122.69(18) . . ?
C6 C1 C2 116.95(19) . . ?
C1 C2 P2 116.96(15) . . ?
C3 C2 P2 123.03(16) . . ?
C3 C2 C1 119.96(19) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.9(2) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 116.6(2) . . ?
C3 C4 C7 121.2(2) . . ?
C5 C4 C7 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 C4 122.3(2) . . ?
C6 C5 H5 118.9 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P2 C8 H8 107.8 . . ?
C9 C8 P2 113.71(15) . . ?
C9 C8 H8 107.8 . . ?
C9 C8 C10 110.81(19) . . ?
C10 C8 P2 108.74(15) . . ?
C10 C8 H8 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11 107.2 . . ?
C12 C11 P2 116.43(16) . . ?
C12 C11 H11 107.2 . . ?
C12 C11 C13 109.9(2) . . ?
C13 C11 P2 108.62(15) . . ?
C13 C11 H11 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N2 120.36(18) . . ?
C19 C14 N2 120.78(18) . . ?
C19 C14 C15 118.85(18) . . ?
C14 C15 C20 120.66(19) . . ?
C16 C15 C14 119.30(19) . . ?
C16 C15 C20 120.03(19) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 121.93(19) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C21 120.9(2) . . ?
C18 C17 C16 117.80(19) . . ?
C18 C17 C21 121.3(2) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C14 C19 C22 120.64(19) . . ?
C18 C19 C14 119.61(19) . . ?
C18 C19 C22 119.75(19) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 122.80(19) . . ?
N1 C23 C28 120.07(18) . . ?
C28 C23 C24 117.13(19) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.2(2) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C27 117.1(2) . . ?
C25 C26 C29 121.7(2) . . ?
C27 C26 C29 121.2(2) . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 122.1(2) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 P1 116.12(15) . . ?
C27 C28 P1 123.13(16) . . ?
C27 C28 C23 120.65(19) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P1 C30 H30 107.7 . . ?
C31 C30 P1 112.04(16) . . ?
C31 C30 H30 107.7 . . ?
C31 C30 C32 111.7(2) . . ?
C32 C30 P1 109.68(15) . . ?
C32 C30 H30 107.7 . . ?
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 . . ?
P1 C33 H33 106.6 . . ?
C34 C33 P1 116.69(15) . . ?
C34 C33 H33 106.6 . . ?
C34 C33 C35 110.29(19) . . ?
C35 C33 P1 109.36(15) . . ?
C35 C33 H33 106.6 . . ?
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 . . ?
C37 C36 N1 119.20(19) . . ?
C41 C36 N1 120.48(18) . . ?
C41 C36 C37 120.22(19) . . ?
C36 C37 C42 121.02(19) . . ?
C38 C37 C36 118.5(2) . . ?
C38 C37 C42 120.4(2) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C43 121.5(2) . . ?
C40 C39 C38 118.53(19) . . ?
C40 C39 C43 120.0(2) . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C41 121.7(2) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C44 121.69(19) . . ?
C40 C41 C36 119.1(2) . . ?
C40 C41 C44 119.1(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_9266a_0m
_database_code_depnum_ccdc_archive 'CCDC 1582609'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C44 H62 Cl Hf N2 P2'
_chemical_formula_sum            'C44 H62 Cl Hf N2 P2'
_chemical_formula_weight         894.83
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   17.7270(5)
_cell_length_b                   13.7111(4)
_cell_length_c                   17.8490(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.7730(10)
_cell_angle_gamma                90
_cell_volume                     4275.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.752
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0718 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7849.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            79238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         1.497
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8620
_reflns_number_total             9830
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         9830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+6.6562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0506
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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
Hf1 Hf 0.53851(2) 0.29091(2) 0.23042(2) 0.01244(3) Uani 1 1 d . . . . .
Cl1 Cl 0.61702(4) 0.23596(5) 0.14198(4) 0.02670(15) Uani 1 1 d . . . . .
P1 P 0.48910(3) 0.10597(5) 0.24635(4) 0.01477(12) Uani 1 1 d . . . . .
P2 P 0.58372(3) 0.47796(4) 0.21450(3) 0.01294(12) Uani 1 1 d . . . . .
N1 N 0.58746(11) 0.24561(15) 0.34446(11) 0.0146(4) Uani 1 1 d . . . . .
N2 N 0.43635(11) 0.37551(15) 0.19745(11) 0.0151(4) Uani 1 1 d . . . . .
C1 C 0.59301(13) 0.14997(17) 0.37426(13) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.63866(14) 0.12589(19) 0.44422(14) 0.0195(5) Uani 1 1 d . . . . .
H2 H 0.6642 0.1752 0.4741 0.026 Uiso 1 1 calc R . . . .
C3 C 0.64647(16) 0.0302(2) 0.46965(15) 0.0236(6) Uani 1 1 d . . . . .
H3 H 0.6774 0.0172 0.5161 0.031 Uiso 1 1 calc R . . . .
C4 C 0.60933(16) -0.04698(19) 0.42772(15) 0.0228(6) Uani 1 1 d . . . . .
C5 C 0.56214(14) -0.02325(19) 0.35989(14) 0.0198(5) Uani 1 1 d . . . . .
H5 H 0.5356 -0.0730 0.3313 0.026 Uiso 1 1 calc R . . . .
C6 C 0.55297(13) 0.07262(18) 0.33273(13) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.6221(2) -0.1519(2) 0.45242(17) 0.0364(7) Uani 1 1 d . . . . .
H7A H 0.5862 -0.1929 0.4205 0.055 Uiso 1 1 calc GR . . . .
H7B H 0.6148 -0.1585 0.5043 0.055 Uiso 1 1 calc GR . . . .
H7C H 0.6732 -0.1711 0.4481 0.055 Uiso 1 1 calc GR . . . .
C8 C 0.49691(14) 0.00850(18) 0.17572(14) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.4725 -0.0501 0.1920 0.026 Uiso 1 1 calc R . . . .
C9 C 0.57876(15) -0.0184(2) 0.16915(16) 0.0247(6) Uani 1 1 d . . . . .
H9A H 0.5783 -0.0697 0.1325 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.6053 -0.0401 0.2177 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.6043 0.0377 0.1531 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.45153(16) 0.0390(2) 0.09850(15) 0.0258(6) Uani 1 1 d . . . . .
H10A H 0.4768 0.0927 0.0787 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.4009 0.0583 0.1045 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.4485 -0.0150 0.0639 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.39127(14) 0.08958(19) 0.26991(15) 0.0206(5) Uani 1 1 d . . . . .
H11 H 0.3559 0.1282 0.2333 0.027 Uiso 1 1 calc R . . . .
C12 C 0.39032(15) 0.1326(2) 0.34867(15) 0.0245(6) Uani 1 1 d . . . . .
H12A H 0.3383 0.1396 0.3565 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.4147 0.1953 0.3523 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.4173 0.0899 0.3867 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.36055(16) -0.0143(2) 0.26706(18) 0.0299(7) Uani 1 1 d . . . . .
H13A H 0.3949 -0.0546 0.3012 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.3565 -0.0392 0.2163 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.3110 -0.0146 0.2819 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.63240(13) 0.31712(17) 0.39173(13) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.70944(13) 0.33416(18) 0.38414(13) 0.0161(5) Uani 1 1 d . . . . .
C16 C 0.74913(14) 0.41015(18) 0.42487(14) 0.0179(5) Uani 1 1 d . . . . .
H16 H 0.7996 0.4215 0.4192 0.024 Uiso 1 1 calc R . . . .
C17 C 0.71651(14) 0.46975(18) 0.47359(14) 0.0181(5) Uani 1 1 d . . . . .
C18 C 0.64301(14) 0.44658(19) 0.48499(14) 0.0187(5) Uani 1 1 d . . . . .
H18 H 0.6211 0.4831 0.5196 0.025 Uiso 1 1 calc R . . . .
C19 C 0.60092(13) 0.37033(18) 0.44635(13) 0.0162(5) Uani 1 1 d . . . . .
C20 C 0.74804(14) 0.27087(19) 0.33339(15) 0.0206(5) Uani 1 1 d . . . . .
H20A H 0.8011 0.2886 0.3387 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.7238 0.2798 0.2815 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.7439 0.2038 0.3475 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.75860(16) 0.5565(2) 0.51188(16) 0.0277(6) Uani 1 1 d . . . . .
H21A H 0.7264 0.6131 0.5037 0.042 Uiso 1 1 calc GR . . . .
H21B H 0.8043 0.5675 0.4909 0.042 Uiso 1 1 calc GR . . . .
H21C H 0.7720 0.5442 0.5654 0.042 Uiso 1 1 calc GR . . . .
C22 C 0.52291(14) 0.3459(2) 0.46344(15) 0.0227(6) Uani 1 1 d . . . . .
H22A H 0.4865 0.3453 0.4170 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.5081 0.3941 0.4972 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.5243 0.2829 0.4870 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.42816(13) 0.47233(18) 0.17007(13) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.35664(14) 0.51493(19) 0.14170(14) 0.0185(5) Uani 1 1 d . . . . .
H24 H 0.3121 0.4793 0.1421 0.025 Uiso 1 1 calc R . . . .
C25 C 0.35168(14) 0.60895(19) 0.11322(14) 0.0202(5) Uani 1 1 d . . . . .
H25 H 0.3036 0.6348 0.0948 0.027 Uiso 1 1 calc R . . . .
C26 C 0.41614(15) 0.66635(19) 0.11111(14) 0.0203(5) Uani 1 1 d . . . . .
C27 C 0.48661(14) 0.62492(18) 0.14014(14) 0.0189(5) Uani 1 1 d . . . . .
H27 H 0.5307 0.6615 0.1399 0.025 Uiso 1 1 calc R . . . .
C28 C 0.49373(13) 0.53056(18) 0.16964(13) 0.0159(5) Uani 1 1 d . . . . .
C29 C 0.40976(17) 0.7680(2) 0.07879(17) 0.0302(7) Uani 1 1 d . . . . .
H29A H 0.3860 0.7655 0.0263 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.4599 0.7960 0.0827 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.3793 0.8073 0.1067 0.045 Uiso 1 1 calc GR . . . .
C30 C 0.65359(14) 0.51192(19) 0.15285(14) 0.0189(5) Uani 1 1 d . . . . .
H30 H 0.6566 0.5833 0.1526 0.025 Uiso 1 1 calc R . . . .
C31 C 0.62909(18) 0.4791(2) 0.07078(14) 0.0279(6) Uani 1 1 d . . . . .
H31A H 0.6659 0.5010 0.0408 0.042 Uiso 1 1 calc GR . . . .
H31B H 0.5799 0.5064 0.0509 0.042 Uiso 1 1 calc GR . . . .
H31C H 0.6260 0.4092 0.0689 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.73297(15) 0.4738(2) 0.18666(16) 0.0266(6) Uani 1 1 d . . . . .
H32A H 0.7342 0.4042 0.1808 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.7442 0.4900 0.2397 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.7705 0.5031 0.1608 0.040 Uiso 1 1 calc GR . . . .
C33 C 0.61105(14) 0.55309(18) 0.30209(13) 0.0165(5) Uani 1 1 d . . . . .
H33 H 0.6473 0.5141 0.3375 0.022 Uiso 1 1 calc R . . . .
C34 C 0.54065(15) 0.5686(2) 0.33985(14) 0.0231(6) Uani 1 1 d . . . . .
H34A H 0.5563 0.5948 0.3900 0.035 Uiso 1 1 calc GR . . . .
H34B H 0.5152 0.5073 0.3432 0.035 Uiso 1 1 calc GR . . . .
H34C H 0.5063 0.6134 0.3100 0.035 Uiso 1 1 calc GR . . . .
C35 C 0.65005(17) 0.6506(2) 0.29309(15) 0.0271(6) Uani 1 1 d . . . . .
H35A H 0.6159 0.6920 0.2597 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.6957 0.6398 0.2720 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.6631 0.6814 0.3419 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.36379(13) 0.32533(17) 0.19139(14) 0.0153(5) Uani 1 1 d . . . . .
C37 C 0.33366(14) 0.27692(18) 0.12314(14) 0.0176(5) Uani 1 1 d . . . . .
C38 C 0.26292(15) 0.23104(19) 0.11721(15) 0.0211(6) Uani 1 1 d . . . . .
H38 H 0.2430 0.1989 0.0723 0.028 Uiso 1 1 calc R . . . .
C39 C 0.22106(14) 0.23185(18) 0.17669(15) 0.0203(5) Uani 1 1 d . . . . .
C40 C 0.25097(14) 0.28115(18) 0.24249(15) 0.0197(5) Uani 1 1 d . . . . .
H40 H 0.2236 0.2820 0.2826 0.026 Uiso 1 1 calc R . . . .
C41 C 0.32116(14) 0.32985(18) 0.25072(14) 0.0176(5) Uani 1 1 d . . . . .
C42 C 0.37537(15) 0.2800(2) 0.05621(14) 0.0221(5) Uani 1 1 d . . . . .
H42A H 0.3485 0.2408 0.0157 0.033 Uiso 1 1 calc GR . . . .
H42B H 0.4263 0.2550 0.0712 0.033 Uiso 1 1 calc GR . . . .
H42C H 0.3779 0.3461 0.0391 0.033 Uiso 1 1 calc GR . . . .
C43 C 0.14320(15) 0.1845(2) 0.16890(17) 0.0279(6) Uani 1 1 d . . . . .
H43A H 0.1352 0.1610 0.2176 0.042 Uiso 1 1 calc GR . . . .
H43B H 0.1404 0.1310 0.1339 0.042 Uiso 1 1 calc GR . . . .
H43C H 0.1044 0.2315 0.1502 0.042 Uiso 1 1 calc GR . . . .
C44 C 0.34653(15) 0.3909(2) 0.32027(14) 0.0231(6) Uani 1 1 d . . . . .
H44A H 0.4003 0.4041 0.3251 0.035 Uiso 1 1 calc GR . . . .
H44B H 0.3368 0.3563 0.3644 0.035 Uiso 1 1 calc GR . . . .
H44C H 0.3187 0.4512 0.3158 0.035 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3964(6) . ?
Hf1 P1 2.7134(6) . ?
Hf1 P2 2.7162(6) . ?
Hf1 N1 2.164(2) . ?
Hf1 N2 2.147(2) . ?
P1 C6 1.810(2) . ?
P1 C8 1.858(3) . ?
P1 C11 1.866(3) . ?
P2 C28 1.809(2) . ?
P2 C30 1.851(2) . ?
P2 C33 1.866(2) . ?
N1 C1 1.412(3) . ?
N1 C14 1.442(3) . ?
N2 C23 1.414(3) . ?
N2 C36 1.446(3) . ?
C1 C2 1.407(3) . ?
C1 C6 1.414(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(4) . ?
C4 C5 1.388(4) . ?
C4 C7 1.511(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8 0.9800 . ?
C8 C9 1.521(3) . ?
C8 C10 1.531(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11 0.9800 . ?
C11 C12 1.527(4) . ?
C11 C13 1.522(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.415(3) . ?
C14 C19 1.407(3) . ?
C15 C16 1.391(3) . ?
C15 C20 1.501(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(4) . ?
C17 C18 1.389(3) . ?
C17 C21 1.505(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.397(3) . ?
C19 C22 1.504(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.410(3) . ?
C23 C28 1.411(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(4) . ?
C26 C27 1.390(3) . ?
C26 C29 1.505(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.394(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9800 . ?
C30 C31 1.523(4) . ?
C30 C32 1.526(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33 0.9800 . ?
C33 C34 1.531(3) . ?
C33 C35 1.526(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.410(3) . ?
C36 C41 1.403(3) . ?
C37 C38 1.391(3) . ?
C37 C42 1.508(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C39 C40 1.381(4) . ?
C39 C43 1.510(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.398(3) . ?
C41 C44 1.501(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
Cl1 Hf1 P1 90.52(2) . . ?
Cl1 Hf1 P2 90.76(2) . . ?
P1 Hf1 P2 178.318(18) . . ?
N1 Hf1 Cl1 110.14(6) . . ?
N1 Hf1 P1 73.63(5) . . ?
N1 Hf1 P2 106.92(5) . . ?
N2 Hf1 Cl1 123.12(5) . . ?
N2 Hf1 P1 105.15(5) . . ?
N2 Hf1 P2 73.22(5) . . ?
N2 Hf1 N1 126.72(7) . . ?
C6 P1 Hf1 99.15(8) . . ?
C6 P1 C8 106.76(11) . . ?
C6 P1 C11 104.39(11) . . ?
C8 P1 Hf1 122.58(9) . . ?
C8 P1 C11 104.20(12) . . ?
C11 P1 Hf1 117.71(9) . . ?
C28 P2 Hf1 99.73(8) . . ?
C28 P2 C30 105.40(11) . . ?
C28 P2 C33 103.58(11) . . ?
C30 P2 Hf1 122.61(8) . . ?
C30 P2 C33 104.74(11) . . ?
C33 P2 Hf1 118.21(8) . . ?
C1 N1 Hf1 127.73(15) . . ?
C1 N1 C14 114.51(19) . . ?
C14 N1 Hf1 116.66(15) . . ?
C23 N2 Hf1 129.38(15) . . ?
C23 N2 C36 112.53(19) . . ?
C36 N2 Hf1 117.48(15) . . ?
N1 C1 C6 120.2(2) . . ?
C2 C1 N1 123.0(2) . . ?
C2 C1 C6 116.8(2) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C7 122.2(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C7 121.0(3) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.6(2) . . ?
C6 C5 H5 118.7 . . ?
C1 C6 P1 116.28(18) . . ?
C5 C6 P1 123.43(19) . . ?
C5 C6 C1 120.3(2) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1 C8 H8 107.5 . . ?
C9 C8 P1 114.11(17) . . ?
C9 C8 H8 107.5 . . ?
C9 C8 C10 111.0(2) . . ?
C10 C8 P1 109.03(18) . . ?
C10 C8 H8 107.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11 107.4 . . ?
C12 C11 P1 108.46(17) . . ?
C12 C11 H11 107.4 . . ?
C13 C11 P1 116.48(19) . . ?
C13 C11 H11 107.4 . . ?
C13 C11 C12 109.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N1 120.2(2) . . ?
C19 C14 N1 120.9(2) . . ?
C19 C14 C15 118.9(2) . . ?
C14 C15 C20 120.6(2) . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 C20 120.4(2) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 C15 122.7(2) . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 117.2(2) . . ?
C16 C17 C21 121.5(2) . . ?
C18 C17 C21 121.3(2) . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.3(2) . . ?
C19 C18 H18 118.8 . . ?
C14 C19 C22 120.8(2) . . ?
C18 C19 C14 119.3(2) . . ?
C18 C19 C22 119.9(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 123.1(2) . . ?
C24 C23 C28 117.1(2) . . ?
C28 C23 N2 119.8(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(2) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C29 121.7(2) . . ?
C27 C26 C25 116.6(2) . . ?
C27 C26 C29 121.7(2) . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.5(2) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 P2 115.93(18) . . ?
C27 C28 P2 123.61(19) . . ?
C27 C28 C23 120.3(2) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P2 C30 H30 107.3 . . ?
C31 C30 P2 112.77(18) . . ?
C31 C30 H30 107.3 . . ?
C31 C30 C32 111.9(2) . . ?
C32 C30 P2 110.12(17) . . ?
C32 C30 H30 107.3 . . ?
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 106.7 . . ?
C34 C33 P2 109.29(17) . . ?
C34 C33 H33 106.7 . . ?
C35 C33 P2 116.95(17) . . ?
C35 C33 H33 106.7 . . ?
C35 C33 C34 110.0(2) . . ?
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 . . ?
C37 C36 N2 119.3(2) . . ?
C41 C36 N2 120.6(2) . . ?
C41 C36 C37 120.0(2) . . ?
C36 C37 C42 120.4(2) . . ?
C38 C37 C36 118.9(2) . . ?
C38 C37 C42 120.6(2) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(2) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C43 121.5(2) . . ?
C40 C39 C38 118.3(2) . . ?
C40 C39 C43 120.1(2) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(2) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 C44 121.7(2) . . ?
C40 C41 C36 118.9(2) . . ?
C40 C41 C44 119.3(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9265a_0m
_database_code_depnum_ccdc_archive 'CCDC 1582608'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_audit_creation_date             2017-10-26
_audit_creation_method           
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         'C44 H62 Cl2 Hf N2 P2, 2(C7 H8)'
_chemical_formula_sum            'C58 H78 Cl2 Hf N2 P2'
_chemical_formula_weight         1114.55
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   13.3358(6)
_cell_length_b                   25.5782(13)
_cell_length_c                   31.8420(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10861.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.513
_cell_measurement_theta_min      2.980
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0460 after correction.
The Ratio of minimum to maximum transmission is 0.8193.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       needles
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            190735
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.836
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.848
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                24113
_reflns_number_total             25020
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details 
;
 Flack x determined using 10600 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0105(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1207
_refine_ls_number_reflns         25020
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+16.0760P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0650
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Hf2 Hf -0.77400(2) -0.03916(2) -0.32291(2) 0.01227(4) Uani 1 1 d . . . . .
Cl3 Cl -0.87141(9) -0.07844(5) -0.26619(4) 0.0179(2) Uani 1 1 d . . . . .
Cl4 Cl -0.65450(9) -0.03551(5) -0.38099(4) 0.0218(2) Uani 1 1 d . . . . .
P3 P -0.84440(10) -0.13093(5) -0.36392(4) 0.0182(3) Uani 1 1 d . . . . .
P4 P -0.61282(9) -0.09268(5) -0.28501(4) 0.0159(2) Uani 1 1 d . . . . .
N3 N -0.9070(3) -0.01788(15) -0.35387(12) 0.0132(8) Uani 1 1 d . . . . .
N4 N -0.6961(3) 0.01709(14) -0.28797(11) 0.0136(7) Uani 1 1 d . . . . .
C45 C -0.9844(4) -0.05049(19) -0.36888(14) 0.0161(10) Uani 1 1 d . . . . .
C46 C -1.0795(4) -0.0310(2) -0.38017(15) 0.0184(10) Uani 1 1 d . . . . .
H46 H -1.0917 0.0056 -0.3786 0.022 Uiso 1 1 calc R . . . .
C47 C -1.1554(4) -0.0638(2) -0.39350(16) 0.0223(11) Uani 1 1 d . . . . .
H47 H -1.2187 -0.0493 -0.4007 0.027 Uiso 1 1 calc R . . . .
C48 C -1.1419(4) -0.1175(2) -0.39674(16) 0.0248(11) Uani 1 1 d . . . . .
C49 C -1.0482(4) -0.1371(2) -0.38689(16) 0.0221(11) Uani 1 1 d . . . . .
H49 H -1.0367 -0.1736 -0.3894 0.026 Uiso 1 1 calc R . . . .
C50 C -0.9696(4) -0.1049(2) -0.37335(14) 0.0175(9) Uani 1 1 d . . . . .
C51 C -1.2260(5) -0.1543(2) -0.41046(19) 0.0319(12) Uani 1 1 d . . . . .
H51A H -1.2025 -0.1762 -0.4337 0.048 Uiso 1 1 calc GR . . . .
H51B H -1.2839 -0.1337 -0.4197 0.048 Uiso 1 1 calc GR . . . .
H51C H -1.2457 -0.1765 -0.3868 0.048 Uiso 1 1 calc GR . . . .
C52 C -0.8689(5) -0.1974(2) -0.3414(2) 0.0328(13) Uani 1 1 d . . . . .
H52 H -0.9067 -0.2169 -0.3635 0.039 Uiso 1 1 calc R . . . .
C53 C -0.9359(5) -0.1979(2) -0.3026(2) 0.0381(15) Uani 1 1 d . . . . .
H53A H -0.9015 -0.1803 -0.2794 0.057 Uiso 1 1 calc GR . . . .
H53B H -0.9507 -0.2341 -0.2947 0.057 Uiso 1 1 calc GR . . . .
H53C H -0.9987 -0.1795 -0.3088 0.057 Uiso 1 1 calc GR . . . .
C54 C -0.7769(6) -0.2279(3) -0.3338(2) 0.0460(17) Uani 1 1 d . . . . .
H54A H -0.7351 -0.2275 -0.3591 0.069 Uiso 1 1 calc GR . . . .
H54B H -0.7948 -0.2641 -0.3269 0.069 Uiso 1 1 calc GR . . . .
H54C H -0.7396 -0.2125 -0.3104 0.069 Uiso 1 1 calc GR . . . .
C55 C -0.7971(5) -0.1461(2) -0.41829(18) 0.0318(13) Uani 1 1 d . . . . .
H55 H -0.7225 -0.1492 -0.4164 0.038 Uiso 1 1 calc R . . . .
C56 C -0.8195(5) -0.1009(2) -0.44808(16) 0.0338(13) Uani 1 1 d . . . . .
H56A H -0.8922 -0.0963 -0.4505 0.051 Uiso 1 1 calc GR . . . .
H56B H -0.7913 -0.1086 -0.4758 0.051 Uiso 1 1 calc GR . . . .
H56C H -0.7893 -0.0688 -0.4371 0.051 Uiso 1 1 calc GR . . . .
C57 C -0.8356(7) -0.1967(3) -0.4373(3) 0.057(2) Uani 1 1 d . . . . .
H57A H -0.8118 -0.2263 -0.4205 0.086 Uiso 1 1 calc GR . . . .
H57B H -0.8108 -0.2000 -0.4661 0.086 Uiso 1 1 calc GR . . . .
H57C H -0.9091 -0.1964 -0.4374 0.086 Uiso 1 1 calc GR . . . .
C58 C -0.9322(3) 0.0376(2) -0.35593(14) 0.0155(9) Uani 1 1 d . . . . .
C59 C -0.9882(3) 0.06141(18) -0.32388(15) 0.0141(8) Uani 1 1 d . . . . .
C60 C -1.0172(3) 0.11315(19) -0.32882(15) 0.0174(9) Uani 1 1 d . . . . .
H60 H -1.0537 0.1296 -0.3069 0.021 Uiso 1 1 calc R . . . .
C61 C -0.9948(4) 0.14188(19) -0.36486(16) 0.0188(10) Uani 1 1 d . . . . .
C62 C -0.9401(4) 0.11736(19) -0.39607(15) 0.0172(10) Uani 1 1 d . . . . .
H62 H -0.9233 0.1364 -0.4207 0.021 Uiso 1 1 calc R . . . .
C63 C -0.9087(3) 0.06532(19) -0.39239(15) 0.0156(9) Uani 1 1 d . . . . .
C64 C -1.0231(4) 0.0317(2) -0.28546(15) 0.0193(10) Uani 1 1 d . . . . .
H64A H -1.0561 -0.0007 -0.2942 0.029 Uiso 1 1 calc GR . . . .
H64B H -1.0706 0.0533 -0.2696 0.029 Uiso 1 1 calc GR . . . .
H64C H -0.9653 0.0234 -0.2677 0.029 Uiso 1 1 calc GR . . . .
C65 C -1.0315(4) 0.1973(2) -0.37045(19) 0.0255(11) Uani 1 1 d . . . . .
H65A H -1.1048 0.1980 -0.3683 0.038 Uiso 1 1 calc GR . . . .
H65B H -1.0112 0.2102 -0.3981 0.038 Uiso 1 1 calc GR . . . .
H65C H -1.0024 0.2196 -0.3486 0.038 Uiso 1 1 calc GR . . . .
C66 C -0.8566(4) 0.0401(2) -0.42894(14) 0.0231(10) Uani 1 1 d . . . . .
H66A H -0.7967 0.0217 -0.4190 0.035 Uiso 1 1 calc GR . . . .
H66B H -0.8371 0.0669 -0.4493 0.035 Uiso 1 1 calc GR . . . .
H66C H -0.9021 0.0151 -0.4424 0.035 Uiso 1 1 calc GR . . . .
C67 C -0.6003(3) 0.01376(18) -0.26884(14) 0.0133(9) Uani 1 1 d . . . . .
C68 C -0.5513(4) 0.05789(18) -0.25224(14) 0.0145(9) Uani 1 1 d . . . . .
H68 H -0.5823 0.0912 -0.2543 0.017 Uiso 1 1 calc R . . . .
C69 C -0.4585(4) 0.05364(18) -0.23290(14) 0.0158(9) Uani 1 1 d . . . . .
H69 H -0.4276 0.0841 -0.2218 0.019 Uiso 1 1 calc R . . . .
C70 C -0.4093(4) 0.0055(2) -0.22936(16) 0.0180(10) Uani 1 1 d . . . . .
C71 C -0.4569(4) -0.0379(2) -0.24538(15) 0.0188(9) Uani 1 1 d . . . . .
H71 H -0.4253 -0.0711 -0.2430 0.023 Uiso 1 1 calc R . . . .
C72 C -0.5508(3) -0.03460(19) -0.26519(14) 0.0143(9) Uani 1 1 d . . . . .
C73 C -0.3071(4) 0.0008(2) -0.20885(19) 0.0284(12) Uani 1 1 d . . . . .
H73A H -0.3070 0.0202 -0.1823 0.043 Uiso 1 1 calc GR . . . .
H73B H -0.2559 0.0153 -0.2276 0.043 Uiso 1 1 calc GR . . . .
H73C H -0.2924 -0.0361 -0.2033 0.043 Uiso 1 1 calc GR . . . .
C74 C -0.6401(5) -0.1324(2) -0.23707(18) 0.0291(12) Uani 1 1 d . . . . .
H74 H -0.7012 -0.1533 -0.2440 0.035 Uiso 1 1 calc R . . . .
C75 C -0.6708(4) -0.0963(2) -0.20044(16) 0.0252(11) Uani 1 1 d . . . . .
H75A H -0.6149 -0.0729 -0.1935 0.038 Uiso 1 1 calc GR . . . .
H75B H -0.6878 -0.1175 -0.1758 0.038 Uiso 1 1 calc GR . . . .
H75C H -0.7292 -0.0754 -0.2087 0.038 Uiso 1 1 calc GR . . . .
C76 C -0.5629(6) -0.1709(3) -0.2246(2) 0.0450(17) Uani 1 1 d . . . . .
H76A H -0.5473 -0.1936 -0.2485 0.067 Uiso 1 1 calc GR . . . .
H76B H -0.5881 -0.1922 -0.2013 0.067 Uiso 1 1 calc GR . . . .
H76C H -0.5020 -0.1525 -0.2157 0.067 Uiso 1 1 calc GR . . . .
C77 C -0.5082(4) -0.1280(2) -0.31185(17) 0.0243(11) Uani 1 1 d . . . . .
H77 H -0.4636 -0.1422 -0.2893 0.029 Uiso 1 1 calc R . . . .
C78 C -0.4427(5) -0.0929(2) -0.3399(2) 0.0352(14) Uani 1 1 d . . . . .
H78A H -0.4808 -0.0827 -0.3650 0.053 Uiso 1 1 calc GR . . . .
H78B H -0.3825 -0.1122 -0.3485 0.053 Uiso 1 1 calc GR . . . .
H78C H -0.4230 -0.0616 -0.3243 0.053 Uiso 1 1 calc GR . . . .
C79 C -0.5446(5) -0.1743(3) -0.3374(2) 0.0379(15) Uani 1 1 d . . . . .
H79A H -0.5824 -0.1981 -0.3192 0.057 Uiso 1 1 calc GR . . . .
H79B H -0.4869 -0.1928 -0.3493 0.057 Uiso 1 1 calc GR . . . .
H79C H -0.5880 -0.1619 -0.3602 0.057 Uiso 1 1 calc GR . . . .
C80 C -0.7443(3) 0.06785(18) -0.28234(14) 0.0141(9) Uani 1 1 d . . . . .
C81 C -0.7939(3) 0.07885(19) -0.24476(15) 0.0159(9) Uani 1 1 d . . . . .
C82 C -0.8375(4) 0.1274(2) -0.23915(16) 0.0204(10) Uani 1 1 d . . . . .
H82 H -0.8712 0.1346 -0.2135 0.025 Uiso 1 1 calc R . . . .
C83 C -0.8332(4) 0.1662(2) -0.27023(16) 0.0198(10) Uani 1 1 d . . . . .
C84 C -0.7806(4) 0.15458(19) -0.30669(15) 0.0187(9) Uani 1 1 d . . . . .
H84 H -0.7762 0.1804 -0.3280 0.022 Uiso 1 1 calc R . . . .
C85 C -0.7339(3) 0.10631(19) -0.31319(13) 0.0153(8) Uani 1 1 d . . . . .
C86 C -0.7950(4) 0.0401(2) -0.20942(14) 0.0206(10) Uani 1 1 d . . . . .
H86A H -0.8345 0.0094 -0.2176 0.031 Uiso 1 1 calc GR . . . .
H86B H -0.8251 0.0562 -0.1845 0.031 Uiso 1 1 calc GR . . . .
H86C H -0.7262 0.0293 -0.2030 0.031 Uiso 1 1 calc GR . . . .
C87 C -0.8834(5) 0.2186(2) -0.2639(2) 0.0302(13) Uani 1 1 d . . . . .
H87A H -0.8708 0.2309 -0.2352 0.045 Uiso 1 1 calc GR . . . .
H87B H -0.9558 0.2150 -0.2683 0.045 Uiso 1 1 calc GR . . . .
H87C H -0.8560 0.2439 -0.2840 0.045 Uiso 1 1 calc GR . . . .
C88 C -0.6697(4) 0.0992(2) -0.35184(15) 0.0196(10) Uani 1 1 d . . . . .
H88A H -0.7123 0.0893 -0.3756 0.029 Uiso 1 1 calc GR . . . .
H88B H -0.6201 0.0717 -0.3467 0.029 Uiso 1 1 calc GR . . . .
H88C H -0.6352 0.1321 -0.3583 0.029 Uiso 1 1 calc GR . . . .
C89 C -0.6477(6) 0.0728(3) -0.1119(2) 0.0456(18) Uani 1 1 d . . . . .
C90 C -0.6517(6) 0.1153(3) -0.1399(2) 0.0480(18) Uani 1 1 d . . . . .
H90 H -0.6099 0.1149 -0.1640 0.058 Uiso 1 1 calc R . . . .
C91 C -0.7142(7) 0.1572(3) -0.1334(2) 0.056(2) Uani 1 1 d . . . . .
H91 H -0.7153 0.1854 -0.1528 0.067 Uiso 1 1 calc R . . . .
C92 C -0.7756(7) 0.1579(4) -0.0983(3) 0.067(2) Uani 1 1 d . . . . .
H92 H -0.8181 0.1871 -0.0933 0.080 Uiso 1 1 calc R . . . .
C93 C -0.7753(7) 0.1167(4) -0.0706(3) 0.072(3) Uani 1 1 d . . . . .
H93 H -0.8192 0.1168 -0.0471 0.086 Uiso 1 1 calc R . . . .
C94 C -0.7106(6) 0.0749(4) -0.0771(2) 0.055(2) Uani 1 1 d . . . . .
H94 H -0.7093 0.0471 -0.0573 0.066 Uiso 1 1 calc R . . . .
C95 C -0.5805(7) 0.0276(3) -0.1199(3) 0.057(2) Uani 1 1 d . . . . .
H95A H -0.5738 0.0222 -0.1502 0.086 Uiso 1 1 calc GR . . . .
H95B H -0.6090 -0.0039 -0.1070 0.086 Uiso 1 1 calc GR . . . .
H95C H -0.5143 0.0345 -0.1077 0.086 Uiso 1 1 calc GR . . . .
Hf1 Hf -0.18710(2) -0.10467(2) -0.06156(2) 0.01004(4) Uani 1 1 d . . . . .
Cl1 Cl -0.07828(8) -0.17278(4) -0.03343(3) 0.0144(2) Uani 1 1 d . . . . .
Cl2 Cl -0.23295(10) -0.02194(4) -0.09382(3) 0.0188(2) Uani 1 1 d . . . . .
P1 P -0.04727(8) -0.10179(5) -0.12804(3) 0.0107(2) Uani 1 1 d . . . . .
P2 P -0.06869(9) -0.04293(5) -0.00461(4) 0.0140(2) Uani 1 1 d . . . . .
N1 N -0.2504(3) -0.14808(14) -0.11134(11) 0.0106(7) Uani 1 1 d . . . . .
N2 N -0.2682(3) -0.09856(14) -0.00543(11) 0.0109(7) Uani 1 1 d . . . . .
C1 C -0.2280(4) -0.14391(17) -0.15449(13) 0.0122(8) Uani 1 1 d . . . . .
C2 C -0.2900(3) -0.16478(18) -0.18595(14) 0.0150(9) Uani 1 1 d . . . . .
H2 H -0.3467 -0.1851 -0.1782 0.018 Uiso 1 1 calc R . . . .
C3 C -0.2704(4) -0.15631(19) -0.22808(14) 0.0164(9) Uani 1 1 d . . . . .
H3 H -0.3144 -0.1708 -0.2485 0.020 Uiso 1 1 calc R . . . .
C4 C -0.1882(4) -0.12723(19) -0.24153(14) 0.0175(9) Uani 1 1 d . . . . .
C5 C -0.1222(3) -0.1102(2) -0.21094(15) 0.0171(9) Uani 1 1 d . . . . .
H5 H -0.0632 -0.0922 -0.2193 0.021 Uiso 1 1 calc R . . . .
C6 C -0.1391(3) -0.11835(17) -0.16821(13) 0.0120(9) Uani 1 1 d . . . . .
C7 C -0.1731(4) -0.1145(2) -0.28719(16) 0.0285(12) Uani 1 1 d . . . . .
H7A H -0.2158 -0.0848 -0.2949 0.043 Uiso 1 1 calc GR . . . .
H7B H -0.1911 -0.1449 -0.3043 0.043 Uiso 1 1 calc GR . . . .
H7C H -0.1027 -0.1054 -0.2921 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.0375(4) -0.15996(19) -0.13118(14) 0.0151(9) Uani 1 1 d . . . . .
H8 H -0.0044 -0.1905 -0.1225 0.018 Uiso 1 1 calc R . . . .
C9 C 0.0752(4) -0.17283(19) -0.17526(15) 0.0191(9) Uani 1 1 d . . . . .
H9A H 0.0179 -0.1800 -0.1937 0.029 Uiso 1 1 calc GR . . . .
H9B H 0.1187 -0.2037 -0.1741 0.029 Uiso 1 1 calc GR . . . .
H9C H 0.1131 -0.1431 -0.1863 0.029 Uiso 1 1 calc GR . . . .
C10 C 0.1251(4) -0.1584(3) -0.10020(18) 0.0291(13) Uani 1 1 d . . . . .
H10A H 0.1758 -0.1336 -0.1102 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.1550 -0.1933 -0.0980 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.1008 -0.1473 -0.0726 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.0237(3) -0.04579(19) -0.15007(14) 0.0161(9) Uani 1 1 d . . . . .
H11 H 0.0609 -0.0586 -0.1753 0.019 Uiso 1 1 calc R . . . .
C12 C 0.1002(5) -0.0260(3) -0.11879(19) 0.0429(18) Uani 1 1 d . . . . .
H12A H 0.0658 -0.0143 -0.0933 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.1372 0.0033 -0.1311 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.1470 -0.0542 -0.1118 0.064 Uiso 1 1 calc GR . . . .
C13 C -0.0440(4) -0.0006(2) -0.16414(18) 0.0244(11) Uani 1 1 d . . . . .
H13A H -0.0950 -0.0138 -0.1836 0.037 Uiso 1 1 calc GR . . . .
H13B H -0.0034 0.0261 -0.1782 0.037 Uiso 1 1 calc GR . . . .
H13C H -0.0769 0.0148 -0.1396 0.037 Uiso 1 1 calc GR . . . .
C14 C -0.3371(3) -0.18108(18) -0.10334(13) 0.0114(9) Uani 1 1 d . . . . .
C15 C -0.3223(4) -0.23481(18) -0.09570(13) 0.0138(9) Uani 1 1 d . . . . .
C16 C -0.4069(4) -0.26636(19) -0.09051(14) 0.0161(9) Uani 1 1 d . . . . .
H16 H -0.3977 -0.3023 -0.0841 0.019 Uiso 1 1 calc R . . . .
C17 C -0.5034(4) -0.2473(2) -0.09437(14) 0.0177(10) Uani 1 1 d . . . . .
C18 C -0.5158(3) -0.1946(2) -0.10405(14) 0.0159(9) Uani 1 1 d . . . . .
H18 H -0.5817 -0.1813 -0.1077 0.019 Uiso 1 1 calc R . . . .
C19 C -0.4342(4) -0.16097(19) -0.10856(14) 0.0138(9) Uani 1 1 d . . . . .
C20 C -0.2196(4) -0.25850(18) -0.09501(15) 0.0180(9) Uani 1 1 d . . . . .
H20A H -0.1860 -0.2493 -0.0686 0.027 Uiso 1 1 calc GR . . . .
H20B H -0.1805 -0.2451 -0.1187 0.027 Uiso 1 1 calc GR . . . .
H20C H -0.2251 -0.2966 -0.0972 0.027 Uiso 1 1 calc GR . . . .
C21 C -0.5924(4) -0.2829(2) -0.08698(17) 0.0242(11) Uani 1 1 d . . . . .
H21A H -0.5769 -0.3181 -0.0973 0.036 Uiso 1 1 calc GR . . . .
H21B H -0.6509 -0.2692 -0.1020 0.036 Uiso 1 1 calc GR . . . .
H21C H -0.6072 -0.2844 -0.0569 0.036 Uiso 1 1 calc GR . . . .
C22 C -0.4514(3) -0.1047(2) -0.12070(14) 0.0173(9) Uani 1 1 d . . . . .
H22A H -0.4104 -0.0819 -0.1029 0.026 Uiso 1 1 calc GR . . . .
H22B H -0.5224 -0.0959 -0.1169 0.026 Uiso 1 1 calc GR . . . .
H22C H -0.4326 -0.0996 -0.1502 0.026 Uiso 1 1 calc GR . . . .
C23 C -0.2345(3) -0.08532(17) 0.03532(13) 0.0120(8) Uani 1 1 d . . . . .
C24 C -0.2932(3) -0.09597(17) 0.07113(13) 0.0138(9) Uani 1 1 d . . . . .
H24 H -0.3578 -0.1111 0.0678 0.017 Uiso 1 1 calc R . . . .
C25 C -0.2585(4) -0.08475(18) 0.11115(14) 0.0166(9) Uani 1 1 d . . . . .
H25 H -0.2989 -0.0933 0.1347 0.020 Uiso 1 1 calc R . . . .
C26 C -0.1653(4) -0.06118(19) 0.11746(15) 0.0177(10) Uani 1 1 d . . . . .
C27 C -0.1090(4) -0.04894(19) 0.08245(15) 0.0168(9) Uani 1 1 d . . . . .
H27 H -0.0461 -0.0321 0.0862 0.020 Uiso 1 1 calc R . . . .
C28 C -0.1412(3) -0.06042(18) 0.04145(14) 0.0136(9) Uani 1 1 d . . . . .
C29 C -0.1280(4) -0.0506(2) 0.16160(16) 0.0279(12) Uani 1 1 d . . . . .
H29A H -0.1208 -0.0838 0.1767 0.042 Uiso 1 1 calc GR . . . .
H29B H -0.1762 -0.0283 0.1764 0.042 Uiso 1 1 calc GR . . . .
H29C H -0.0628 -0.0330 0.1603 0.042 Uiso 1 1 calc GR . . . .
C30 C 0.0633(4) -0.0540(3) 0.0135(3) 0.0449(19) Uani 1 1 d . . . . .
H30 H 0.0666 -0.0308 0.0387 0.054 Uiso 1 1 calc R . . . .
C31 C 0.0815(4) -0.1069(2) 0.03276(15) 0.0201(10) Uani 1 1 d . . . . .
H31A H 0.0304 -0.1137 0.0542 0.030 Uiso 1 1 calc GR . . . .
H31B H 0.1481 -0.1075 0.0457 0.030 Uiso 1 1 calc GR . . . .
H31C H 0.0777 -0.1338 0.0109 0.030 Uiso 1 1 calc GR . . . .
C32 C 0.1421(5) -0.0337(4) -0.0114(3) 0.068(3) Uani 1 1 d . . . . .
H32A H 0.1429 -0.0514 -0.0386 0.102 Uiso 1 1 calc GR . . . .
H32B H 0.2062 -0.0393 0.0029 0.102 Uiso 1 1 calc GR . . . .
H32C H 0.1317 0.0039 -0.0156 0.102 Uiso 1 1 calc GR . . . .
C33 C -0.0773(4) 0.03033(18) -0.00680(15) 0.0191(10) Uani 1 1 d . . . . .
H33 H -0.0568 0.0412 -0.0357 0.023 Uiso 1 1 calc R . . . .
C34 C -0.1847(4) 0.0480(2) -0.00068(18) 0.0282(11) Uani 1 1 d . . . . .
H34A H -0.2280 0.0302 -0.0210 0.042 Uiso 1 1 calc GR . . . .
H34B H -0.1891 0.0859 -0.0049 0.042 Uiso 1 1 calc GR . . . .
H34C H -0.2066 0.0394 0.0279 0.042 Uiso 1 1 calc GR . . . .
C35 C -0.0117(7) 0.0615(3) 0.0244(3) 0.067(3) Uani 1 1 d . . . . .
H35A H -0.0378 0.0570 0.0529 0.101 Uiso 1 1 calc GR . . . .
H35B H -0.0131 0.0987 0.0169 0.101 Uiso 1 1 calc GR . . . .
H35C H 0.0575 0.0487 0.0231 0.101 Uiso 1 1 calc GR . . . .
C36 C -0.3717(3) -0.11581(17) -0.00765(13) 0.0109(8) Uani 1 1 d . . . . .
C37 C -0.3964(3) -0.16871(18) -0.00021(13) 0.0126(9) Uani 1 1 d . . . . .
C38 C -0.4965(4) -0.18382(19) -0.00248(13) 0.0140(9) Uani 1 1 d . . . . .
H38 H -0.5136 -0.2192 0.0030 0.017 Uiso 1 1 calc R . . . .
C39 C -0.5721(3) -0.1487(2) -0.01255(14) 0.0150(9) Uani 1 1 d . . . . .
C40 C -0.5468(3) -0.09680(19) -0.01852(13) 0.0141(9) Uani 1 1 d . . . . .
H40 H -0.5981 -0.0724 -0.0252 0.017 Uiso 1 1 calc R . . . .
C41 C -0.4477(4) -0.07898(18) -0.01503(14) 0.0130(9) Uani 1 1 d . . . . .
C42 C -0.3186(4) -0.20842(18) 0.01240(14) 0.0152(9) Uani 1 1 d . . . . .
H42A H -0.2626 -0.2074 -0.0076 0.023 Uiso 1 1 calc GR . . . .
H42B H -0.3486 -0.2434 0.0123 0.023 Uiso 1 1 calc GR . . . .
H42C H -0.2939 -0.2003 0.0406 0.023 Uiso 1 1 calc GR . . . .
C43 C -0.6799(4) -0.1667(2) -0.01630(16) 0.0209(10) Uani 1 1 d . . . . .
H43A H -0.6841 -0.1955 -0.0366 0.031 Uiso 1 1 calc GR . . . .
H43B H -0.7217 -0.1376 -0.0259 0.031 Uiso 1 1 calc GR . . . .
H43C H -0.7038 -0.1787 0.0112 0.031 Uiso 1 1 calc GR . . . .
C44 C -0.4273(4) -0.02121(19) -0.01660(16) 0.0193(10) Uani 1 1 d . . . . .
H44A H -0.3970 -0.0100 0.0100 0.029 Uiso 1 1 calc GR . . . .
H44B H -0.4903 -0.0023 -0.0210 0.029 Uiso 1 1 calc GR . . . .
H44C H -0.3811 -0.0136 -0.0398 0.029 Uiso 1 1 calc GR . . . .
C103 C -0.7718(7) -0.3687(3) -0.3719(3) 0.0545(19) Uani 1 1 d . . . . .
C104 C -0.8284(9) -0.3451(4) -0.4024(3) 0.079(3) Uani 1 1 d . . . . .
H104 H -0.7987 -0.3387 -0.4290 0.095 Uiso 1 1 calc R . . . .
C105 C -0.9285(8) -0.3299(5) -0.3960(3) 0.084(3) Uani 1 1 d . . . . .
H105 H -0.9667 -0.3148 -0.4180 0.101 Uiso 1 1 calc R . . . .
C106 C -0.9703(7) -0.3377(4) -0.3562(3) 0.070(3) Uani 1 1 d . . . . .
H106 H -1.0373 -0.3270 -0.3508 0.084 Uiso 1 1 calc R . . . .
C107 C -0.9136(6) -0.3614(3) -0.3241(3) 0.059(2) Uani 1 1 d . . . . .
H107 H -0.9419 -0.3667 -0.2970 0.071 Uiso 1 1 calc R . . . .
C108 C -0.8169(6) -0.3768(3) -0.3324(3) 0.0536(19) Uani 1 1 d . . . . .
H108 H -0.7792 -0.3935 -0.3109 0.064 Uiso 1 1 calc R . . . .
C109 C -0.6645(6) -0.3844(3) -0.3804(3) 0.059(2) Uani 1 1 d . . . . .
H10D H -0.6302 -0.3912 -0.3537 0.088 Uiso 1 1 calc GR . . . .
H10E H -0.6301 -0.3560 -0.3953 0.088 Uiso 1 1 calc GR . . . .
H10F H -0.6634 -0.4161 -0.3976 0.088 Uiso 1 1 calc GR . . . .
C110 C -1.0428(6) -0.1874(4) -0.5229(2) 0.054(2) Uani 1 1 d . . . . .
C111 C -0.9604(7) -0.1960(4) -0.5475(3) 0.062(2) Uani 1 1 d . . . . .
H111 H -0.9225 -0.1670 -0.5573 0.074 Uiso 1 1 calc R . . . .
C112 C -0.9309(9) -0.2467(4) -0.5586(4) 0.092(4) Uani 1 1 d . . . . .
H112 H -0.8729 -0.2517 -0.5755 0.110 Uiso 1 1 calc R . . . .
C113 C -0.9847(11) -0.2888(5) -0.5453(5) 0.109(5) Uani 1 1 d . . . . .
H113 H -0.9644 -0.3231 -0.5529 0.130 Uiso 1 1 calc R . . . .
C114 C -1.0704(12) -0.2813(5) -0.5202(5) 0.115(5) Uani 1 1 d . . . . .
H114 H -1.1084 -0.3104 -0.5109 0.138 Uiso 1 1 calc R . . . .
C115 C -1.0987(9) -0.2316(5) -0.5094(4) 0.087(3) Uani 1 1 d . . . . .
H115 H -1.1567 -0.2267 -0.4926 0.104 Uiso 1 1 calc R . . . .
C116 C -1.0726(7) -0.1327(4) -0.5112(3) 0.062(2) Uani 1 1 d . . . . .
H11A H -1.0546 -0.1259 -0.4819 0.093 Uiso 1 1 calc GR . . . .
H11B H -1.1452 -0.1285 -0.5148 0.093 Uiso 1 1 calc GR . . . .
H11C H -1.0375 -0.1078 -0.5295 0.093 Uiso 1 1 calc GR . . . .
C96 C -0.6271(5) -0.3102(2) -0.2344(2) 0.0374(15) Uani 1 1 d . . . . .
C97 C -0.5965(5) -0.3075(2) -0.27620(19) 0.0307(13) Uani 1 1 d . . . . .
H97 H -0.6442 -0.3118 -0.2981 0.037 Uiso 1 1 calc R . . . .
C98 C -0.4978(5) -0.2987(2) -0.2858(2) 0.0359(14) Uani 1 1 d . . . . .
H98 H -0.4780 -0.2966 -0.3144 0.043 Uiso 1 1 calc R . . . .
C99 C -0.4275(6) -0.2929(3) -0.2550(3) 0.0476(18) Uani 1 1 d . . . . .
H99 H -0.3591 -0.2876 -0.2622 0.057 Uiso 1 1 calc R . . . .
C100 C -0.4564(6) -0.2948(3) -0.2134(3) 0.0489(19) Uani 1 1 d . . . . .
H100 H -0.4085 -0.2898 -0.1917 0.059 Uiso 1 1 calc R . . . .
C101 C -0.5555(6) -0.3040(2) -0.2036(2) 0.0419(16) Uani 1 1 d . . . . .
H101 H -0.5750 -0.3060 -0.1750 0.050 Uiso 1 1 calc R . . . .
C102 C -0.7352(7) -0.3195(4) -0.2242(3) 0.066(2) Uani 1 1 d . . . . .
H10G H -0.7559 -0.3535 -0.2353 0.100 Uiso 1 1 calc GR . . . .
H10H H -0.7762 -0.2919 -0.2370 0.100 Uiso 1 1 calc GR . . . .
H10I H -0.7443 -0.3189 -0.1937 0.100 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Hf2 Cl3 2.4410(11) . ?
Hf2 Cl4 2.4431(11) . ?
Hf2 P3 2.8453(13) . ?
Hf2 P4 2.8197(12) . ?
Hf2 N3 2.101(4) . ?
Hf2 N4 2.094(4) . ?
P3 C50 1.823(5) . ?
P3 C52 1.874(6) . ?
P3 C55 1.883(6) . ?
P4 C72 1.813(5) . ?
P4 C74 1.869(5) . ?
P4 C77 1.869(5) . ?
N3 C45 1.410(6) . ?
N3 C58 1.459(6) . ?
N4 C67 1.419(6) . ?
N4 C80 1.459(6) . ?
C45 C46 1.409(7) . ?
C45 C50 1.412(7) . ?
C46 C47 1.383(7) . ?
C47 C48 1.389(8) . ?
C48 C49 1.381(8) . ?
C48 C51 1.527(8) . ?
C49 C50 1.401(7) . ?
C52 C53 1.524(9) . ?
C52 C54 1.475(9) . ?
C55 C56 1.525(8) . ?
C55 C57 1.517(9) . ?
C58 C59 1.404(7) . ?
C58 C63 1.396(6) . ?
C59 C60 1.388(7) . ?
C59 C64 1.513(6) . ?
C60 C61 1.395(7) . ?
C61 C62 1.383(7) . ?
C61 C65 1.510(7) . ?
C62 C63 1.400(7) . ?
C63 C66 1.501(7) . ?
C67 C68 1.407(7) . ?
C67 C72 1.406(7) . ?
C68 C69 1.386(7) . ?
C69 C70 1.401(7) . ?
C70 C71 1.376(7) . ?
C70 C73 1.515(7) . ?
C71 C72 1.406(6) . ?
C74 C75 1.543(8) . ?
C74 C76 1.480(9) . ?
C77 C78 1.538(8) . ?
C77 C79 1.517(8) . ?
C80 C81 1.396(6) . ?
C80 C85 1.397(6) . ?
C81 C82 1.382(7) . ?
C81 C86 1.500(7) . ?
C82 C83 1.404(7) . ?
C83 C84 1.389(7) . ?
C83 C87 1.512(7) . ?
C84 C85 1.399(7) . ?
C85 C88 1.510(6) . ?
C89 C90 1.407(10) . ?
C89 C94 1.390(10) . ?
C89 C95 1.485(12) . ?
C90 C91 1.374(11) . ?
C91 C92 1.386(12) . ?
C92 C93 1.375(13) . ?
C93 C94 1.391(13) . ?
Hf1 Cl1 2.4380(11) . ?
Hf1 Cl2 2.4304(11) . ?
Hf1 P1 2.8221(11) . ?
Hf1 P2 2.8768(12) . ?
Hf1 N1 2.111(4) . ?
Hf1 N2 2.095(3) . ?
P1 C6 1.821(4) . ?
P1 C8 1.871(5) . ?
P1 C11 1.854(5) . ?
P2 C28 1.813(5) . ?
P2 C30 1.874(6) . ?
P2 C33 1.879(5) . ?
N1 C1 1.410(5) . ?
N1 C14 1.455(5) . ?
N2 C23 1.414(5) . ?
N2 C36 1.451(6) . ?
C1 C2 1.405(6) . ?
C1 C6 1.422(6) . ?
C2 C3 1.384(6) . ?
C3 C4 1.393(7) . ?
C4 C5 1.383(7) . ?
C4 C7 1.503(6) . ?
C5 C6 1.395(6) . ?
C8 C9 1.527(6) . ?
C8 C10 1.530(7) . ?
C11 C12 1.513(7) . ?
C11 C13 1.533(7) . ?
C14 C15 1.410(6) . ?
C14 C19 1.403(6) . ?
C15 C16 1.397(7) . ?
C15 C20 1.497(7) . ?
C16 C17 1.381(7) . ?
C17 C18 1.392(7) . ?
C17 C21 1.515(7) . ?
C18 C19 1.395(7) . ?
C19 C22 1.509(7) . ?
C23 C24 1.410(6) . ?
C23 C28 1.411(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.396(7) . ?
C26 C27 1.380(7) . ?
C26 C29 1.515(7) . ?
C27 C28 1.406(6) . ?
C30 C31 1.504(8) . ?
C30 C32 1.415(9) . ?
C33 C34 1.515(8) . ?
C33 C35 1.546(10) . ?
C36 C37 1.412(6) . ?
C36 C41 1.404(6) . ?
C37 C38 1.392(7) . ?
C37 C42 1.507(6) . ?
C38 C39 1.388(7) . ?
C39 C40 1.384(7) . ?
C39 C43 1.514(7) . ?
C40 C41 1.402(6) . ?
C41 C44 1.503(7) . ?
C103 C104 1.371(13) . ?
C103 C108 1.408(12) . ?
C103 C109 1.510(12) . ?
C104 C105 1.406(15) . ?
C105 C106 1.398(14) . ?
C106 C107 1.409(13) . ?
C107 C108 1.376(11) . ?
C110 C111 1.369(11) . ?
C110 C115 1.420(14) . ?
C110 C116 1.503(12) . ?
C111 C112 1.399(13) . ?
C112 C113 1.363(16) . ?
C113 C114 1.407(18) . ?
C114 C115 1.369(16) . ?
C96 C97 1.392(9) . ?
C96 C101 1.379(10) . ?
C96 C102 1.497(11) . ?
C97 C98 1.370(9) . ?
C98 C99 1.365(10) . ?
C99 C100 1.382(11) . ?
C100 C101 1.378(11) . ?

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
Cl3 Hf2 Cl4 157.36(4) . . ?
Cl3 Hf2 P3 79.89(4) . . ?
Cl3 Hf2 P4 83.64(4) . . ?
Cl4 Hf2 P3 84.22(4) . . ?
Cl4 Hf2 P4 81.10(4) . . ?
P4 Hf2 P3 92.72(4) . . ?
N3 Hf2 Cl3 90.26(11) . . ?
N3 Hf2 Cl4 100.69(11) . . ?
N3 Hf2 P3 73.73(11) . . ?
N3 Hf2 P4 165.97(11) . . ?
N4 Hf2 Cl3 98.84(10) . . ?
N4 Hf2 Cl4 93.00(11) . . ?
N4 Hf2 P3 166.93(11) . . ?
N4 Hf2 P4 74.23(10) . . ?
N4 Hf2 N3 119.33(15) . . ?
C50 P3 Hf2 94.38(17) . . ?
C50 P3 C52 103.6(3) . . ?
C50 P3 C55 103.4(2) . . ?
C52 P3 Hf2 129.1(2) . . ?
C52 P3 C55 102.9(3) . . ?
C55 P3 Hf2 118.8(2) . . ?
C72 P4 Hf2 95.66(15) . . ?
C72 P4 C74 104.5(3) . . ?
C72 P4 C77 102.4(2) . . ?
C74 P4 Hf2 117.71(19) . . ?
C77 P4 Hf2 127.45(18) . . ?
C77 P4 C74 104.9(2) . . ?
C45 N3 Hf2 128.6(3) . . ?
C45 N3 C58 113.0(4) . . ?
C58 N3 Hf2 117.9(3) . . ?
C67 N4 Hf2 129.3(3) . . ?
C67 N4 C80 113.4(4) . . ?
C80 N4 Hf2 117.3(3) . . ?
N3 C45 C50 121.0(4) . . ?
C46 C45 N3 122.4(4) . . ?
C46 C45 C50 116.7(4) . . ?
C47 C46 C45 121.5(5) . . ?
C46 C47 C48 121.9(5) . . ?
C47 C48 C51 122.3(5) . . ?
C49 C48 C47 117.3(5) . . ?
C49 C48 C51 120.5(5) . . ?
C48 C49 C50 122.3(5) . . ?
C45 C50 P3 118.1(4) . . ?
C49 C50 P3 121.4(4) . . ?
C49 C50 C45 120.4(5) . . ?
C53 C52 P3 114.8(4) . . ?
C54 C52 P3 113.4(5) . . ?
C54 C52 C53 110.6(5) . . ?
C56 C55 P3 110.5(4) . . ?
C57 C55 P3 115.4(5) . . ?
C57 C55 C56 109.4(5) . . ?
C59 C58 N3 120.8(4) . . ?
C63 C58 N3 118.7(4) . . ?
C63 C58 C59 120.2(5) . . ?
C58 C59 C64 122.3(4) . . ?
C60 C59 C58 118.7(4) . . ?
C60 C59 C64 119.0(4) . . ?
C59 C60 C61 122.4(5) . . ?
C60 C61 C65 121.4(5) . . ?
C62 C61 C60 117.7(4) . . ?
C62 C61 C65 120.8(5) . . ?
C61 C62 C63 121.9(4) . . ?
C58 C63 C62 119.1(4) . . ?
C58 C63 C66 122.0(4) . . ?
C62 C63 C66 118.8(4) . . ?
C68 C67 N4 122.1(4) . . ?
C72 C67 N4 120.7(4) . . ?
C72 C67 C68 117.2(4) . . ?
C69 C68 C67 121.2(4) . . ?
C68 C69 C70 121.6(4) . . ?
C69 C70 C73 121.7(5) . . ?
C71 C70 C69 117.6(4) . . ?
C71 C70 C73 120.7(5) . . ?
C70 C71 C72 122.0(5) . . ?
C67 C72 P4 118.6(3) . . ?
C71 C72 P4 120.9(4) . . ?
C71 C72 C67 120.5(5) . . ?
C75 C74 P4 110.1(4) . . ?
C76 C74 P4 116.5(4) . . ?
C76 C74 C75 112.3(5) . . ?
C78 C77 P4 114.1(4) . . ?
C79 C77 P4 112.5(4) . . ?
C79 C77 C78 108.9(5) . . ?
C81 C80 N4 119.5(4) . . ?
C81 C80 C85 120.5(4) . . ?
C85 C80 N4 119.8(4) . . ?
C80 C81 C86 120.9(4) . . ?
C82 C81 C80 119.4(4) . . ?
C82 C81 C86 119.5(4) . . ?
C81 C82 C83 121.9(5) . . ?
C82 C83 C87 121.0(5) . . ?
C84 C83 C82 117.3(5) . . ?
C84 C83 C87 121.7(5) . . ?
C83 C84 C85 122.6(4) . . ?
C80 C85 C84 118.3(4) . . ?
C80 C85 C88 123.0(4) . . ?
C84 C85 C88 118.6(4) . . ?
C90 C89 C95 121.1(7) . . ?
C94 C89 C90 116.9(8) . . ?
C94 C89 C95 122.0(7) . . ?
C91 C90 C89 122.1(7) . . ?
C90 C91 C92 119.4(8) . . ?
C93 C92 C91 120.4(9) . . ?
C92 C93 C94 119.8(8) . . ?
C89 C94 C93 121.5(8) . . ?
Cl1 Hf1 P1 84.31(4) . . ?
Cl1 Hf1 P2 80.44(4) . . ?
Cl2 Hf1 Cl1 158.01(4) . . ?
Cl2 Hf1 P1 80.01(4) . . ?
Cl2 Hf1 P2 85.79(4) . . ?
P1 Hf1 P2 95.50(3) . . ?
N1 Hf1 Cl1 97.92(10) . . ?
N1 Hf1 Cl2 92.30(10) . . ?
N1 Hf1 P1 73.41(10) . . ?
N1 Hf1 P2 168.91(10) . . ?
N2 Hf1 Cl1 92.70(10) . . ?
N2 Hf1 Cl2 99.54(10) . . ?
N2 Hf1 P1 168.28(10) . . ?
N2 Hf1 P2 72.81(10) . . ?
N2 Hf1 N1 118.27(14) . . ?
C6 P1 Hf1 94.37(14) . . ?
C6 P1 C8 100.6(2) . . ?
C6 P1 C11 104.9(2) . . ?
C8 P1 Hf1 114.74(15) . . ?
C11 P1 Hf1 129.87(16) . . ?
C11 P1 C8 106.6(2) . . ?
C28 P2 Hf1 94.68(15) . . ?
C28 P2 C30 102.4(3) . . ?
C28 P2 C33 104.1(2) . . ?
C30 P2 Hf1 128.8(3) . . ?
C30 P2 C33 102.7(3) . . ?
C33 P2 Hf1 119.38(16) . . ?
C1 N1 Hf1 127.4(3) . . ?
C1 N1 C14 112.5(3) . . ?
C14 N1 Hf1 119.4(3) . . ?
C23 N2 Hf1 129.5(3) . . ?
C23 N2 C36 114.8(3) . . ?
C36 N2 Hf1 115.3(3) . . ?
N1 C1 C6 120.7(4) . . ?
C2 C1 N1 122.8(4) . . ?
C2 C1 C6 116.5(4) . . ?
C3 C2 C1 121.3(4) . . ?
C2 C3 C4 122.1(4) . . ?
C3 C4 C7 121.2(4) . . ?
C5 C4 C3 116.9(4) . . ?
C5 C4 C7 121.9(5) . . ?
C4 C5 C6 122.5(4) . . ?
C1 C6 P1 116.8(3) . . ?
C5 C6 P1 122.8(3) . . ?
C5 C6 C1 120.2(4) . . ?
C9 C8 P1 114.8(3) . . ?
C9 C8 C10 110.3(4) . . ?
C10 C8 P1 114.0(4) . . ?
C12 C11 P1 110.7(3) . . ?
C12 C11 C13 109.7(5) . . ?
C13 C11 P1 113.1(3) . . ?
C15 C14 N1 119.0(4) . . ?
C19 C14 N1 120.0(4) . . ?
C19 C14 C15 120.5(4) . . ?
C14 C15 C20 121.7(4) . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 C20 120.2(4) . . ?
C17 C16 C15 122.6(5) . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 C21 120.3(5) . . ?
C18 C17 C21 121.5(5) . . ?
C17 C18 C19 121.8(4) . . ?
C14 C19 C22 121.4(4) . . ?
C18 C19 C14 118.8(4) . . ?
C18 C19 C22 119.8(4) . . ?
C24 C23 N2 121.3(4) . . ?
C24 C23 C28 117.7(4) . . ?
C28 C23 N2 121.0(4) . . ?
C25 C24 C23 121.2(4) . . ?
C24 C25 C26 121.3(4) . . ?
C25 C26 C29 120.2(4) . . ?
C27 C26 C25 117.8(4) . . ?
C27 C26 C29 122.0(4) . . ?
C26 C27 C28 122.4(4) . . ?
C23 C28 P2 118.0(3) . . ?
C27 C28 P2 122.4(4) . . ?
C27 C28 C23 119.5(4) . . ?
C31 C30 P2 114.4(4) . . ?
C32 C30 P2 118.0(5) . . ?
C32 C30 C31 116.1(6) . . ?
C34 C33 P2 110.5(3) . . ?
C34 C33 C35 107.4(5) . . ?
C35 C33 P2 117.1(4) . . ?
C37 C36 N2 120.3(4) . . ?
C41 C36 N2 119.4(4) . . ?
C41 C36 C37 120.2(4) . . ?
C36 C37 C42 122.0(4) . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 C42 119.2(4) . . ?
C39 C38 C37 122.0(4) . . ?
C38 C39 C43 120.8(4) . . ?
C40 C39 C38 118.4(4) . . ?
C40 C39 C43 120.8(4) . . ?
C39 C40 C41 122.1(4) . . ?
C36 C41 C44 122.3(4) . . ?
C40 C41 C36 118.4(4) . . ?
C40 C41 C44 119.2(4) . . ?
C104 C103 C108 117.5(9) . . ?
C104 C103 C109 120.8(9) . . ?
C108 C103 C109 121.7(8) . . ?
C103 C104 C105 122.8(10) . . ?
C106 C105 C104 118.1(10) . . ?
C105 C106 C107 120.4(9) . . ?
C108 C107 C106 119.0(9) . . ?
C107 C108 C103 122.1(9) . . ?
C111 C110 C115 117.8(9) . . ?
C111 C110 C116 120.2(8) . . ?
C115 C110 C116 122.0(8) . . ?
C110 C111 C112 121.3(9) . . ?
C113 C112 C111 120.4(10) . . ?
C112 C113 C114 119.7(11) . . ?
C115 C114 C113 119.6(12) . . ?
C114 C115 C110 121.2(10) . . ?
C97 C96 C102 119.9(7) . . ?
C101 C96 C97 118.1(6) . . ?
C101 C96 C102 122.0(7) . . ?
C98 C97 C96 120.2(6) . . ?
C99 C98 C97 121.2(7) . . ?
C98 C99 C100 119.5(7) . . ?
C101 C100 C99 119.4(7) . . ?
C100 C101 C96 121.5(7) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
