#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:19:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178645 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/56/4075699.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4075699
loop_
_publ_author_name
'MacLachlan, Erin A.'
'Fryzuk, Michael D.'
_publ_section_title
;
 A New Arene-Bridged Diamidophosphine Ligand and Its Coordination
 Chemistry with Zirconium(IV)
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1112
_journal_paper_doi               10.1021/om049165x
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C53 H54 Cl2 N2 P Zr'
_chemical_formula_sum            'C53 H54 Cl2 N2 P Zr'
_chemical_formula_weight         912
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-11-15T15:02:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.334(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.638(2)
_cell_length_b                   10.8958(5)
_cell_length_c                   19.4505(9)
_cell_measurement_reflns_used    8398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      53.84
_cell_measurement_theta_min      5.005
_cell_volume                     9433.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            95473
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0486P)²+29.0565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                8972
_reflns_number_total             11331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049165xsi20041026_061627.cif
_cod_data_source_block           mf590
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9433.0(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C7 C 0.35439(6) 0.9294(2) 0.04001(15) 0.0268(6) Uani 1 1 d .
C12 C 0.33148(6) 0.9615(2) 0.08230(14) 0.0260(6) Uani 1 1 d .
C11 C 0.31352(7) 1.0624(3) 0.06300(16) 0.0330(6) Uani 1 1 d .
H11 H 0.2978 1.0862 0.0906 0.04 Uiso 1 1 calc R
C10 C 0.31841(8) 1.1276(3) 0.00416(16) 0.0371(7) Uani 1 1 d .
H10 H 0.3061 1.197 -0.0073 0.045 Uiso 1 1 calc R
C9 C 0.34067(8) 1.0957(3) -0.03911(16) 0.0347(7) Uani 1 1 d .
C8 C 0.35843(7) 0.9946(3) -0.02026(15) 0.0311(6) Uani 1 1 d .
H8 H 0.3736 0.9695 -0.049 0.037 Uiso 1 1 calc R
C13 C 0.34531(10) 1.1670(3) -0.10374(18) 0.0485(9) Uani 1 1 d .
H13A H 0.3653 1.1493 -0.1188 0.073 Uiso 1 1 calc R
H13B H 0.3436 1.255 -0.0945 0.073 Uiso 1 1 calc R
H13C H 0.33 1.1431 -0.1401 0.073 Uiso 1 1 calc R
C1 C 0.41586(7) 0.8433(3) 0.07559(17) 0.0375(7) Uani 1 1 d .
C6 C 0.42528(8) 0.9652(4) 0.07645(18) 0.0465(9) Uani 1 1 d .
H6 H 0.4109 1.0293 0.0714 0.056 Uiso 1 1 calc R
C5 C 0.45568(10) 0.9931(5) 0.0847(2) 0.0690(14) Uani 1 1 d .
H5 H 0.462 1.0764 0.0852 0.083 Uiso 1 1 calc R
C4 C 0.47654(10) 0.9021(7) 0.0920(3) 0.0843(18) Uani 1 1 d .
H4 H 0.4973 0.9219 0.0975 0.101 Uiso 1 1 calc R
C3 C 0.46749(10) 0.7812(6) 0.0915(3) 0.0787(16) Uani 1 1 d .
H3 H 0.4821 0.718 0.0969 0.094 Uiso 1 1 calc R
C2 C 0.43724(9) 0.7504(5) 0.0833(2) 0.0565(10) Uani 1 1 d .
H2 H 0.4312 0.6668 0.083 0.068 Uiso 1 1 calc R
C14 C 0.37175(7) 0.6875(3) 0.00196(15) 0.0286(6) Uani 1 1 d .
C15 C 0.38679(7) 0.6888(3) -0.05802(16) 0.0339(7) Uani 1 1 d .
H15 H 0.4017 0.7494 -0.0637 0.041 Uiso 1 1 calc R
C16 C 0.38037(8) 0.6030(3) -0.10978(18) 0.0408(7) Uani 1 1 d .
C17 C 0.35798(8) 0.5178(3) -0.09949(18) 0.0423(8) Uani 1 1 d .
H17 H 0.3527 0.4597 -0.1348 0.051 Uiso 1 1 calc R
C18 C 0.34301(8) 0.5143(3) -0.03947(17) 0.0375(7) Uani 1 1 d .
H18 H 0.328 0.4539 -0.0343 0.045 Uiso 1 1 calc R
C19 C 0.34987(6) 0.5988(3) 0.01318(15) 0.0287(6) Uani 1 1 d .
C20 C 0.39834(10) 0.6031(4) -0.1727(2) 0.0564(10) Uani 1 1 d .
H20A H 0.3967 0.6837 -0.195 0.085 Uiso 1 1 calc R
H20B H 0.3905 0.5399 -0.2051 0.085 Uiso 1 1 calc R
H20C H 0.4195 0.5857 -0.1587 0.085 Uiso 1 1 calc R
C21 C 0.31940(6) 0.9655(2) 0.20128(14) 0.0256(6) Uani 1 1 d .
C22 C 0.28987(6) 0.9666(3) 0.22099(15) 0.0282(6) Uani 1 1 d .
C23 C 0.28325(7) 1.0365(3) 0.27814(16) 0.0325(6) Uani 1 1 d .
H23 H 0.2633 1.0365 0.2919 0.039 Uiso 1 1 calc R
C24 C 0.30484(7) 1.1055(3) 0.31528(15) 0.0327(6) Uani 1 1 d .
C25 C 0.33383(7) 1.1057(3) 0.29385(15) 0.0307(6) Uani 1 1 d .
H25 H 0.3488 1.1537 0.3185 0.037 Uiso 1 1 calc R
C26 C 0.34155(6) 1.0374(3) 0.23746(15) 0.0277(6) Uani 1 1 d .
C27 C 0.26482(7) 0.8982(3) 0.18107(18) 0.0375(7) Uani 1 1 d .
H27A H 0.2693 0.892 0.1326 0.056 Uiso 1 1 calc R
H27B H 0.2459 0.9425 0.1843 0.056 Uiso 1 1 calc R
H27C H 0.2631 0.8157 0.2004 0.056 Uiso 1 1 calc R
C28 C 0.29743(9) 1.1797(3) 0.37706(18) 0.0452(8) Uani 1 1 d .
H28A H 0.2756 1.1883 0.3773 0.068 Uiso 1 1 calc R
H28B H 0.3066 1.2612 0.3749 0.068 Uiso 1 1 calc R
H28C H 0.3053 1.1379 0.4193 0.068 Uiso 1 1 calc R
C29 C 0.37320(7) 1.0421(3) 0.21567(18) 0.0357(7) Uani 1 1 d .
H29A H 0.3731 1.0778 0.1694 0.054 Uiso 1 1 calc R
H29B H 0.3815 0.9588 0.2152 0.054 Uiso 1 1 calc R
H29C H 0.3856 1.0928 0.2483 0.054 Uiso 1 1 calc R
C30 C 0.31412(6) 0.5084(2) 0.08814(15) 0.0270(6) Uani 1 1 d .
C31 C 0.32182(7) 0.4072(3) 0.12995(17) 0.0328(6) Uani 1 1 d .
C32 C 0.29936(7) 0.3257(3) 0.14543(16) 0.0335(7) Uani 1 1 d .
H32 H 0.3044 0.2588 0.1755 0.04 Uiso 1 1 calc R
C33 C 0.27002(7) 0.3383(3) 0.11874(16) 0.0335(6) Uani 1 1 d .
C34 C 0.26306(7) 0.4378(3) 0.07526(17) 0.0355(7) Uani 1 1 d .
H34 H 0.2431 0.4468 0.0554 0.043 Uiso 1 1 calc R
C35 C 0.28456(7) 0.5240(3) 0.06024(15) 0.0302(6) Uani 1 1 d .
C36 C 0.35338(9) 0.3854(4) 0.1591(3) 0.0653(13) Uani 1 1 d .
H36A H 0.3575 0.436 0.2004 0.098 Uiso 1 1 calc R
H36B H 0.3674 0.4075 0.1247 0.098 Uiso 1 1 calc R
H36C H 0.3559 0.2986 0.1713 0.098 Uiso 1 1 calc R
C37 C 0.24605(8) 0.2473(3) 0.1345(2) 0.0503(9) Uani 1 1 d .
H37A H 0.2404 0.1986 0.0932 0.075 Uiso 1 1 calc R
H37B H 0.2284 0.2913 0.1488 0.075 Uiso 1 1 calc R
H37C H 0.2538 0.1927 0.1718 0.075 Uiso 1 1 calc R
C38 C 0.27570(8) 0.6324(3) 0.0154(2) 0.0453(8) Uani 1 1 d .
H38A H 0.2538 0.6345 0.0067 0.068 Uiso 1 1 calc R
H38B H 0.285 0.6253 -0.0285 0.068 Uiso 1 1 calc R
H38C H 0.2826 0.7082 0.0388 0.068 Uiso 1 1 calc R
C39 C 0.44013(9) 0.9824(5) 0.3943(2) 0.0635(12) Uani 1 1 d .
H39 H 0.4328 0.9455 0.434 0.076 Uiso 1 1 calc R
C40 C 0.43766(10) 0.9208(5) 0.3330(2) 0.0691(13) Uani 1 1 d .
H40 H 0.4286 0.8419 0.3306 0.083 Uiso 1 1 calc R
C41 C 0.44807(10) 0.9715(6) 0.2753(2) 0.0712(13) Uani 1 1 d .
H41 H 0.4462 0.9285 0.2327 0.085 Uiso 1 1 calc R
C42 C 0.46115(12) 1.0840(6) 0.2792(3) 0.0841(16) Uani 1 1 d .
H42 H 0.4687 1.1199 0.2394 0.101 Uiso 1 1 calc R
C43 C 0.46347(13) 1.1465(6) 0.3420(3) 0.0869(16) Uani 1 1 d .
H43 H 0.4725 1.2255 0.345 0.104 Uiso 1 1 calc R
C44 C 0.45271(11) 1.0942(5) 0.3993(3) 0.0694(13) Uani 1 1 d .
H44 H 0.4541 1.1367 0.4421 0.083 Uiso 1 1 calc R
C45 C 0.4258(2) 0.3471(8) 0.9588(5) 0.125(3) Uani 1 1 d .
H45 H 0.4134 0.3416 0.9171 0.15 Uiso 1 1 calc R
C46 C 0.41351(18) 0.3411(9) 1.0200(5) 0.138(3) Uani 1 1 d .
H46 H 0.3925 0.3283 1.0221 0.166 Uiso 1 1 calc R
C47 C 0.4314(2) 0.3536(12) 1.0773(5) 0.178(5) Uani 1 1 d .
H47 H 0.4229 0.353 1.1206 0.214 Uiso 1 1 calc R
C48 C 0.4614(2) 0.3672(11) 1.0755(5) 0.165(4) Uani 1 1 d .
H48 H 0.4738 0.3769 1.117 0.198 Uiso 1 1 calc R
C49 C 0.4732(2) 0.3668(12) 1.0155(6) 0.171(5) Uani 1 1 d .
H49 H 0.4944 0.3709 1.0137 0.205 Uiso 1 1 calc R
C50 C 0.4553(2) 0.3605(10) 0.9567(5) 0.146(3) Uani 1 1 d .
H50 H 0.4638 0.3658 0.9134 0.176 Uiso 1 1 calc R
N1 N 0.32790(5) 0.8930(2) 0.14370(12) 0.0241(5) Uani 1 1 d .
N2 N 0.33644(5) 0.6015(2) 0.07683(12) 0.0273(5) Uani 1 1 d .
P1 P 0.376697(16) 0.79905(6) 0.06986(4) 0.02541(15) Uani 1 1 d .
Cl1 Cl 0.305313(19) 0.63826(7) 0.24541(4) 0.03891(18) Uani 1 1 d .
Cl2 Cl 0.384457(18) 0.69779(7) 0.23974(4) 0.04027(19) Uani 1 1 d .
Zr01 Zr 0.339486(6) 0.71272(2) 0.163448(14) 0.02509(8) Uani 1 1 d .
C53 C 0.47400(14) 0.6162(8) 0.2521(3) 0.098(2) Uani 1 1 d .
H53 H 0.4555 0.659 0.2537 0.118 Uiso 1 1 calc R
C54 C 0.5 0.6813(9) 0.25 0.100(3) Uani 1 2 d S
C52 C 0.47400(16) 0.4913(8) 0.2518(3) 0.107(2) Uani 1 1 d .
H52 H 0.4556 0.4478 0.2529 0.128 Uiso 1 1 calc R
C51 C 0.5 0.4290(10) 0.25 0.119(4) Uani 1 2 d S
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 0 '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'
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
C8 C7 C12 120.8(3) . .
C8 C7 P1 124.6(2) . .
C12 C7 P1 114.6(2) . .
C11 C12 C7 117.9(3) . .
C11 C12 N1 122.6(3) . .
C7 C12 N1 119.5(2) . .
C10 C11 C12 120.4(3) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C11 C10 C9 122.5(3) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C8 C9 C10 117.2(3) . .
C8 C9 C13 121.1(3) . .
C10 C9 C13 121.7(3) . .
C9 C8 C7 121.2(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C2 C1 C6 119.2(3) . .
C2 C1 P1 117.7(3) . .
C6 C1 P1 123.0(3) . .
C5 C6 C1 120.1(4) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C4 C5 C6 120.5(5) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C4 C3 119.9(4) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C3 C2 120.9(5) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C2 C1 119.3(5) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C15 C14 C19 121.6(3) . .
C15 C14 P1 124.8(2) . .
C19 C14 P1 113.6(2) . .
C16 C15 C14 121.1(3) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 117.2(3) . .
C15 C16 C20 119.6(3) . .
C17 C16 C20 123.2(3) . .
C18 C17 C16 122.4(3) . .
C18 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C17 C18 C19 120.4(3) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C14 117.3(3) . .
C18 C19 N2 124.9(3) . .
C14 C19 N2 117.9(3) . .
C16 C20 H20A 109.5 . .
C16 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C16 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 C26 119.9(3) . .
C22 C21 N1 121.7(2) . .
C26 C21 N1 118.4(2) . .
C23 C22 C21 118.8(3) . .
C23 C22 C27 119.0(3) . .
C21 C22 C27 122.1(3) . .
C24 C23 C22 122.1(3) . .
C24 C23 H23 119 . .
C22 C23 H23 119 . .
C23 C24 C25 118.2(3) . .
C23 C24 C28 121.5(3) . .
C25 C24 C28 120.3(3) . .
C24 C25 C26 121.9(3) . .
C24 C25 H25 119 . .
C26 C25 H25 119 . .
C25 C26 C21 119.1(3) . .
C25 C26 C29 119.8(3) . .
C21 C26 C29 121.1(3) . .
C22 C27 H27A 109.5 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C22 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C24 C28 H28A 109.5 . .
C24 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C24 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C26 C29 H29A 109.5 . .
C26 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C26 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 C35 120.3(3) . .
C31 C30 N2 119.9(3) . .
C35 C30 N2 119.7(2) . .
C31 C30 Zr01 104.25(19) . .
C35 C30 Zr01 115.52(19) . .
N2 C30 Zr01 44.04(12) . .
C32 C31 C30 118.7(3) . .
C32 C31 C36 119.3(3) . .
C30 C31 C36 121.9(3) . .
C33 C32 C31 122.3(3) . .
C33 C32 H32 118.8 . .
C31 C32 H32 118.8 . .
C32 C33 C34 117.9(3) . .
C32 C33 C37 121.8(3) . .
C34 C33 C37 120.4(3) . .
C35 C34 C33 121.8(3) . .
C35 C34 H34 119.1 . .
C33 C34 H34 119.1 . .
C34 C35 C30 118.9(3) . .
C34 C35 C38 119.8(3) . .
C30 C35 C38 121.3(3) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C37 H37A 109.5 . .
C33 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C33 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C44 C39 C40 121.1(5) . .
C44 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C41 C40 C39 120.6(5) . .
C41 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C42 C41 C40 119.5(5) . .
C42 C41 H41 120.3 . .
C40 C41 H41 120.3 . .
C41 C42 C43 119.5(5) . .
C41 C42 H42 120.2 . .
C43 C42 H42 120.2 . .
C44 C43 C42 120.1(6) . .
C44 C43 H43 119.9 . .
C42 C43 H43 119.9 . .
C39 C44 C43 119.2(5) . .
C39 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C50 C45 C46 120.2(8) . .
C50 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C47 C46 C45 118.3(9) . .
C47 C46 H46 120.8 . .
C45 C46 H46 120.8 . .
C46 C47 C48 121.7(10) . .
C46 C47 H47 119.1 . .
C48 C47 H47 119.1 . .
C49 C48 C47 119.1(9) . .
C49 C48 H48 120.4 . .
C47 C48 H48 120.4 . .
C48 C49 C50 120.1(9) . .
C48 C49 H49 120 . .
C50 C49 H49 120 . .
C45 C50 C49 120.4(9) . .
C45 C50 H50 119.8 . .
C49 C50 H50 119.8 . .
C12 N1 C21 114.5(2) . .
C12 N1 Zr01 127.76(17) . .
C21 N1 Zr01 116.99(17) . .
C19 N2 C30 117.3(2) . .
C19 N2 Zr01 135.82(19) . .
C30 N2 Zr01 106.83(17) . .
C14 P1 C7 105.17(13) . .
C14 P1 C1 106.86(15) . .
C7 P1 C1 108.50(15) . .
C14 P1 Zr01 102.16(10) . .
C7 P1 Zr01 97.90(10) . .
C1 P1 Zr01 133.35(11) . .
N1 Zr01 N2 113.96(9) . .
N1 Zr01 Cl2 111.40(7) . .
N2 Zr01 Cl2 117.49(7) . .
N1 Zr01 Cl1 106.25(7) . .
N2 Zr01 Cl1 109.43(7) . .
Cl2 Zr01 Cl1 96.23(3) . .
N1 Zr01 P1 72.73(6) . .
N2 Zr01 P1 70.38(7) . .
Cl2 Zr01 P1 85.02(3) . .
Cl1 Zr01 P1 178.63(3) . .
N1 Zr01 C30 124.36(8) . .
N2 Zr01 C30 29.13(9) . .
Cl2 Zr01 C30 122.92(6) . .
Cl1 Zr01 C30 80.30(6) . .
P1 Zr01 C30 99.49(6) . .
C52 C53 C54 121.3(7) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C53 C54 C53 117.4(9) . 2_655
C51 C52 C53 120.3(7) . .
C51 C52 H52 119.9 . .
C53 C52 H52 119.9 . .
C52 C51 C52 119.5(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C7 C8 1.394(4) .
C7 C12 1.404(4) .
C7 P1 1.805(3) .
C12 C11 1.395(4) .
C12 N1 1.428(4) .
C11 C10 1.379(4) .
C11 H11 0.95 .
C10 C9 1.394(5) .
C10 H10 0.95 .
C9 C8 1.390(4) .
C9 C13 1.505(4) .
C8 H8 0.95 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C1 C2 1.391(5) .
C1 C6 1.393(5) .
C1 P1 1.809(3) .
C6 C5 1.388(5) .
C6 H6 0.95 .
C5 C4 1.360(8) .
C5 H5 0.95 .
C4 C3 1.378(8) .
C4 H4 0.95 .
C3 C2 1.389(6) .
C3 H3 0.95 .
C2 H2 0.95 .
C14 C15 1.389(4) .
C14 C19 1.403(4) .
C14 P1 1.796(3) .
C15 C16 1.388(4) .
C15 H15 0.95 .
C16 C17 1.390(5) .
C16 C20 1.513(5) .
C17 C18 1.389(5) .
C17 H17 0.95 .
C18 C19 1.394(4) .
C18 H18 0.95 .
C19 N2 1.416(4) .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 C22 1.400(4) .
C21 C26 1.408(4) .
C21 N1 1.445(3) .
C22 C23 1.397(4) .
C22 C27 1.509(4) .
C23 C24 1.383(4) .
C23 H23 0.95 .
C24 C25 1.389(4) .
C24 C28 1.505(4) .
C25 C26 1.390(4) .
C25 H25 0.95 .
C26 C29 1.506(4) .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C30 C31 1.397(4) .
C30 C35 1.398(4) .
C30 N2 1.451(4) .
C30 Zr01 2.852(3) .
C31 C32 1.390(4) .
C31 C36 1.497(5) .
C32 C33 1.379(5) .
C32 H32 0.95 .
C33 C34 1.395(4) .
C33 C37 1.507(4) .
C34 C35 1.390(4) .
C34 H34 0.95 .
C35 C38 1.504(4) .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 H37A 0.98 .
C37 H37B 0.98 .
C37 H37C 0.98 .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
C39 C44 1.342(7) .
C39 C40 1.364(6) .
C39 H39 0.95 .
C40 C41 1.364(7) .
C40 H40 0.95 .
C41 C42 1.357(8) .
C41 H41 0.95 .
C42 C43 1.396(8) .
C42 H42 0.95 .
C43 C44 1.371(8) .
C43 H43 0.95 .
C44 H44 0.95 .
C45 C50 1.325(11) .
C45 C46 1.352(11) .
C45 H45 0.95 .
C46 C47 1.328(11) .
C46 H46 0.95 .
C47 C48 1.350(13) .
C47 H47 0.95 .
C48 C49 1.315(12) .
C48 H48 0.95 .
C49 C50 1.349(11) .
C49 H49 0.95 .
C50 H50 0.95 .
N1 Zr01 2.060(2) .
N2 Zr01 2.072(2) .
P1 Zr01 2.7229(8) .
Cl1 Zr01 2.4279(8) .
Cl2 Zr01 2.4099(8) .
C53 C52 1.361(10) .
C53 C54 1.363(9) .
C53 H53 0.95 .
C54 C53 1.363(9) 2_655
C52 C51 1.347(9) .
C52 H52 0.95 .
C51 C52 1.347(9) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C8 C7 C12 C11 -1.7(4) .
P1 C7 C12 C11 179.2(2) .
C8 C7 C12 N1 180.0(2) .
P1 C7 C12 N1 0.9(3) .
C7 C12 C11 C10 -0.1(4) .
N1 C12 C11 C10 178.2(3) .
C12 C11 C10 C9 1.3(5) .
C11 C10 C9 C8 -0.8(5) .
C11 C10 C9 C13 179.0(3) .
C10 C9 C8 C7 -1.0(4) .
C13 C9 C8 C7 179.2(3) .
C12 C7 C8 C9 2.3(4) .
P1 C7 C8 C9 -178.7(2) .
C2 C1 C6 C5 0.2(5) .
P1 C1 C6 C5 176.5(3) .
C1 C6 C5 C4 0.0(6) .
C6 C5 C4 C3 -0.2(7) .
C5 C4 C3 C2 0.3(8) .
C4 C3 C2 C1 -0.1(7) .
C6 C1 C2 C3 -0.2(6) .
P1 C1 C2 C3 -176.6(3) .
C19 C14 C15 C16 1.0(5) .
P1 C14 C15 C16 -176.3(3) .
C14 C15 C16 C17 1.2(5) .
C14 C15 C16 C20 -176.8(3) .
C15 C16 C17 C18 -2.0(5) .
C20 C16 C17 C18 175.9(4) .
C16 C17 C18 C19 0.7(5) .
C17 C18 C19 C14 1.4(5) .
C17 C18 C19 N2 -178.6(3) .
C15 C14 C19 C18 -2.3(4) .
P1 C14 C19 C18 175.2(2) .
C15 C14 C19 N2 177.7(3) .
P1 C14 C19 N2 -4.8(3) .
C26 C21 C22 C23 -2.2(4) .
N1 C21 C22 C23 178.5(2) .
C26 C21 C22 C27 175.7(3) .
N1 C21 C22 C27 -3.6(4) .
C21 C22 C23 C24 0.8(4) .
C27 C22 C23 C24 -177.2(3) .
C22 C23 C24 C25 0.8(4) .
C22 C23 C24 C28 -179.6(3) .
C23 C24 C25 C26 -1.0(4) .
C28 C24 C25 C26 179.4(3) .
C24 C25 C26 C21 -0.4(4) .
C24 C25 C26 C29 179.1(3) .
C22 C21 C26 C25 2.0(4) .
N1 C21 C26 C25 -178.7(2) .
C22 C21 C26 C29 -177.5(3) .
N1 C21 C26 C29 1.8(4) .
C35 C30 C31 C32 -2.6(4) .
N2 C30 C31 C32 173.8(3) .
Zr01 C30 C31 C32 129.0(3) .
C35 C30 C31 C36 178.2(3) .
N2 C30 C31 C36 -5.4(5) .
Zr01 C30 C31 C36 -50.2(4) .
C30 C31 C32 C33 2.7(5) .
C36 C31 C32 C33 -178.1(3) .
C31 C32 C33 C34 -0.6(5) .
C31 C32 C33 C37 178.4(3) .
C32 C33 C34 C35 -1.6(5) .
C37 C33 C34 C35 179.4(3) .
C33 C34 C35 C30 1.7(5) .
C33 C34 C35 C38 -177.5(3) .
C31 C30 C35 C34 0.5(4) .
N2 C30 C35 C34 -175.9(3) .
Zr01 C30 C35 C34 -126.1(3) .
C31 C30 C35 C38 179.7(3) .
N2 C30 C35 C38 3.3(4) .
Zr01 C30 C35 C38 53.1(4) .
C44 C39 C40 C41 0.3(7) .
C39 C40 C41 C42 0.3(7) .
C40 C41 C42 C43 -0.6(8) .
C41 C42 C43 C44 0.3(8) .
C40 C39 C44 C43 -0.6(7) .
C42 C43 C44 C39 0.4(8) .
C50 C45 C46 C47 2.5(16) .
C45 C46 C47 C48 -2.6(19) .
C46 C47 C48 C49 -1(2) .
C47 C48 C49 C50 4(2) .
C46 C45 C50 C49 0.9(17) .
C48 C49 C50 C45 -4(2) .
C11 C12 N1 C21 -35.3(4) .
C7 C12 N1 C21 142.9(3) .
C11 C12 N1 Zr01 154.8(2) .
C7 C12 N1 Zr01 -27.0(4) .
C22 C21 N1 C12 103.0(3) .
C26 C21 N1 C12 -76.3(3) .
C22 C21 N1 Zr01 -86.0(3) .
C26 C21 N1 Zr01 94.7(3) .
C18 C19 N2 C30 0.7(4) .
C14 C19 N2 C30 -179.3(2) .
C18 C19 N2 Zr01 -177.4(2) .
C14 C19 N2 Zr01 2.7(4) .
C31 C30 N2 C19 102.1(3) .
C35 C30 N2 C19 -81.5(3) .
Zr01 C30 N2 C19 -178.6(3) .
C31 C30 N2 Zr01 -79.3(3) .
C35 C30 N2 Zr01 97.1(3) .
C15 C14 P1 C7 80.0(3) .
C19 C14 P1 C7 -97.4(2) .
C15 C14 P1 C1 -35.2(3) .
C19 C14 P1 C1 147.4(2) .
C15 C14 P1 Zr01 -178.2(2) .
C19 C14 P1 Zr01 4.4(2) .
C8 C7 P1 C14 -59.3(3) .
C12 C7 P1 C14 119.8(2) .
C8 C7 P1 C1 54.8(3) .
C12 C7 P1 C1 -126.2(2) .
C8 C7 P1 Zr01 -164.2(2) .
C12 C7 P1 Zr01 14.8(2) .
C2 C1 P1 C14 -53.6(3) .
C6 C1 P1 C14 130.0(3) .
C2 C1 P1 C7 -166.6(3) .
C6 C1 P1 C7 17.1(3) .
C2 C1 P1 Zr01 72.4(3) .
C6 C1 P1 Zr01 -103.9(3) .
C12 N1 Zr01 N2 -31.1(2) .
C21 N1 Zr01 N2 159.20(18) .
C12 N1 Zr01 Cl2 104.7(2) .
C21 N1 Zr01 Cl2 -65.0(2) .
C12 N1 Zr01 Cl1 -151.7(2) .
C21 N1 Zr01 Cl1 38.6(2) .
C12 N1 Zr01 P1 27.4(2) .
C21 N1 Zr01 P1 -142.3(2) .
C12 N1 Zr01 C30 -62.5(2) .
C21 N1 Zr01 C30 127.86(18) .
C19 N2 Zr01 N1 60.1(3) .
C30 N2 Zr01 N1 -118.11(17) .
C19 N2 Zr01 Cl2 -72.9(3) .
C30 N2 Zr01 Cl2 108.94(16) .
C19 N2 Zr01 Cl1 178.9(2) .
C30 N2 Zr01 Cl1 0.68(18) .
C19 N2 Zr01 P1 0.3(2) .
C30 N2 Zr01 P1 -177.89(18) .
C19 N2 Zr01 C30 178.2(4) .
C14 P1 Zr01 N1 -126.52(12) .
C7 P1 Zr01 N1 -19.05(11) .
C1 P1 Zr01 N1 105.80(17) .
C14 P1 Zr01 N2 -2.30(12) .
C7 P1 Zr01 N2 105.17(11) .
C1 P1 Zr01 N2 -129.98(18) .
C14 P1 Zr01 Cl2 119.24(10) .
C7 P1 Zr01 Cl2 -133.29(9) .
C1 P1 Zr01 Cl2 -8.45(16) .
C14 P1 Zr01 Cl1 -84.7(11) .
C7 P1 Zr01 Cl1 22.8(12) .
C1 P1 Zr01 Cl1 147.7(11) .
C14 P1 Zr01 C30 -3.34(11) .
C7 P1 Zr01 C30 104.13(11) .
C1 P1 Zr01 C30 -131.02(17) .
C31 C30 Zr01 N1 -163.98(18) .
C35 C30 Zr01 N1 -29.7(3) .
N2 C30 Zr01 N1 77.52(19) .
C31 C30 Zr01 N2 118.5(3) .
C35 C30 Zr01 N2 -107.2(3) .
C31 C30 Zr01 Cl2 30.3(2) .
C35 C30 Zr01 Cl2 164.64(19) .
N2 C30 Zr01 Cl2 -88.17(17) .
C31 C30 Zr01 Cl1 -60.86(19) .
C35 C30 Zr01 Cl1 73.5(2) .
N2 C30 Zr01 Cl1 -179.35(17) .
C31 C30 Zr01 P1 120.52(19) .
C35 C30 Zr01 P1 -105.2(2) .
N2 C30 Zr01 P1 2.02(17) .
C52 C53 C54 C53 -0.3(5) 2_655
C54 C53 C52 C51 0.5(10) .
C53 C52 C51 C52 -0.3(5) 2_655
