#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:41:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178577 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/87/4068745.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_4068745
loop_
_publ_author_name
'Zi, Guofu'
'Liu, Xue'
'Xiang, Li'
'Song, Haibin'
_publ_section_title
;
 Synthesis of Group 4 Metal Amides with New Chiral Biaryldiamine-Based
 Ligands and Their Use as Catalysts for Asymmetric
 Hydroamination/Cyclization
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1127
_journal_paper_doi               10.1021/om801061v
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C60 H68 N6 O2 P2 Zr'
_chemical_formula_sum            'C60 H68 N6 O2 P2 Zr'
_chemical_formula_weight         1058.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.5531(4)
_cell_length_b                   46.4608(13)
_cell_length_c                   12.5768(3)
_cell_measurement_reflns_used    14946
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     8503.8(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc.,2005)'
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_k_min       -61
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            70287
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.00359(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         19998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.7846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0938
_reflns_number_gt                18319
_reflns_number_total             19998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om801061v_si_001.cif
_cod_data_source_block           compound16
_cod_database_code               4068745
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.010767(15) 0.834885(4) 0.730403(16) 0.03738(6) Uani 1 1 d .
Zr2 Zr 0.5000 1.0000 0.20802(2) 0.04480(8) Uani 1 2 d S
P1 P 0.04090(4) 0.881049(13) 0.58041(5) 0.04149(14) Uani 1 1 d .
P2 P -0.05266(4) 0.785640(13) 0.61069(5) 0.04111(14) Uani 1 1 d .
P3 P 0.54382(4) 0.950148(13) 0.33569(5) 0.04561(15) Uani 1 1 d .
N1 N 0.11391(12) 0.86726(4) 0.66102(15) 0.0390(4) Uani 1 1 d .
N2 N 0.24335(17) 0.94014(5) 0.6146(2) 0.0663(7) Uani 1 1 d .
N3 N -0.10622(12) 0.80257(4) 0.70328(15) 0.0384(4) Uani 1 1 d .
N4 N -0.26166(17) 0.73424(5) 0.7198(2) 0.0694(7) Uani 1 1 d .
N5 N 0.09840(15) 0.81169(5) 0.82626(18) 0.0539(5) Uani 1 1 d .
N6 N -0.05545(15) 0.86079(5) 0.83874(18) 0.0529(5) Uani 1 1 d .
N7 N 0.60812(14) 0.96538(4) 0.24830(16) 0.0464(5) Uani 1 1 d .
N8 N 0.73213(18) 0.89100(5) 0.2455(3) 0.0829(9) Uani 1 1 d .
N9 N 0.41662(17) 0.97651(5) 0.1084(2) 0.0626(6) Uani 1 1 d .
O1 O -0.04319(10) 0.86204(3) 0.59436(13) 0.0436(4) Uani 1 1 d .
O2 O 0.03533(10) 0.80275(3) 0.59750(13) 0.0436(4) Uani 1 1 d .
O3 O 0.46236(11) 0.97061(3) 0.34441(13) 0.0468(4) Uani 1 1 d .
C1 C 0.27585(16) 0.88187(5) 0.6957(2) 0.0467(6) Uani 1 1 d .
C2 C 0.21093(15) 0.86427(5) 0.64407(19) 0.0409(5) Uani 1 1 d .
C3 C 0.24115(17) 0.84192(6) 0.5791(2) 0.0502(6) Uani 1 1 d .
H3 H 0.1984 0.8307 0.5432 0.060 Uiso 1 1 calc R
C4 C 0.33362(18) 0.83625(7) 0.5671(3) 0.0636(8) Uani 1 1 d .
H4 H 0.3529 0.8213 0.5233 0.076 Uiso 1 1 calc R
C5 C 0.39707(19) 0.85278(7) 0.6202(3) 0.0658(8) Uani 1 1 d .
H5 H 0.4593 0.8488 0.6122 0.079 Uiso 1 1 calc R
C6 C 0.37009(17) 0.87519(6) 0.6852(3) 0.0599(7) Uani 1 1 d .
C7 C 0.44251(19) 0.89212(7) 0.7463(3) 0.0876(11) Uani 1 1 d .
H7A H 0.4468 0.8848 0.8176 0.131 Uiso 1 1 calc R
H7B H 0.4255 0.9121 0.7482 0.131 Uiso 1 1 calc R
H7C H 0.5009 0.8901 0.7116 0.131 Uiso 1 1 calc R
C8 C 0.24672(16) 0.90634(6) 0.7649(2) 0.0518(6) Uani 1 1 d .
C9 C 0.23425(18) 0.93424(6) 0.7262(3) 0.0577(7) Uani 1 1 d .
C10 C 0.2078(2) 0.95602(7) 0.7971(3) 0.0754(10) Uani 1 1 d .
H10 H 0.2018 0.9748 0.7727 0.090 Uiso 1 1 calc R
C11 C 0.1909(3) 0.94993(8) 0.9019(3) 0.0858(11) Uani 1 1 d .
H11 H 0.1708 0.9644 0.9473 0.103 Uiso 1 1 calc R
C12 C 0.2032(2) 0.92269(8) 0.9404(3) 0.0793(10) Uani 1 1 d .
H12 H 0.1917 0.9188 1.0117 0.095 Uiso 1 1 calc R
C13 C 0.2330(2) 0.90066(7) 0.8734(3) 0.0637(8) Uani 1 1 d .
C14 C 0.2489(2) 0.87097(7) 0.9173(3) 0.0786(9) Uani 1 1 d .
H14A H 0.2134 0.8573 0.8775 0.118 Uiso 1 1 calc R
H14B H 0.2306 0.8704 0.9905 0.118 Uiso 1 1 calc R
H14C H 0.3130 0.8662 0.9117 0.118 Uiso 1 1 calc R
C15 C 0.3376(3) 0.94016(9) 0.5750(4) 0.1078(15) Uani 1 1 d .
H15A H 0.3720 0.9550 0.6100 0.162 Uiso 1 1 calc R
H15B H 0.3374 0.9436 0.4997 0.162 Uiso 1 1 calc R
H15C H 0.3655 0.9218 0.5891 0.162 Uiso 1 1 calc R
C16 C 0.1956(2) 0.96554(7) 0.5764(3) 0.0878(11) Uani 1 1 d .
H16A H 0.1333 0.9653 0.6016 0.132 Uiso 1 1 calc R
H16B H 0.1958 0.9656 0.5001 0.132 Uiso 1 1 calc R
H16C H 0.2260 0.9825 0.6023 0.132 Uiso 1 1 calc R
C17 C 0.07894(19) 0.88197(6) 0.4448(2) 0.0550(7) Uani 1 1 d .
C18 C 0.0386(3) 0.86399(8) 0.3715(3) 0.0806(10) Uani 1 1 d .
H18 H -0.0098 0.8521 0.3920 0.097 Uiso 1 1 calc R
C19 C 0.0695(4) 0.86344(12) 0.2672(3) 0.1171(16) Uani 1 1 d .
H19 H 0.0429 0.8510 0.2181 0.141 Uiso 1 1 calc R
C20 C 0.1388(4) 0.88115(13) 0.2372(4) 0.129(2) Uani 1 1 d .
H20 H 0.1579 0.8813 0.1667 0.155 Uiso 1 1 calc R
C21 C 0.1813(4) 0.89895(12) 0.3092(4) 0.1234(18) Uani 1 1 d .
H21 H 0.2296 0.9107 0.2879 0.148 Uiso 1 1 calc R
C22 C 0.1515(3) 0.89930(9) 0.4138(3) 0.0912(12) Uani 1 1 d .
H22 H 0.1802 0.9112 0.4632 0.109 Uiso 1 1 calc R
C23 C 0.00621(17) 0.91714(5) 0.6153(2) 0.0487(6) Uani 1 1 d .
C24 C 0.01072(19) 0.92547(5) 0.7205(2) 0.0565(6) Uani 1 1 d .
H24 H 0.0397 0.9137 0.7700 0.068 Uiso 1 1 calc R
C25 C -0.0281(2) 0.95149(6) 0.7530(3) 0.0733(9) Uani 1 1 d .
H25 H -0.0251 0.9569 0.8241 0.088 Uiso 1 1 calc R
C26 C -0.0703(3) 0.96899(7) 0.6812(4) 0.0913(12) Uani 1 1 d .
H26 H -0.0966 0.9862 0.7033 0.110 Uiso 1 1 calc R
C27 C -0.0737(3) 0.96118(7) 0.5772(4) 0.0964(13) Uani 1 1 d .
H27 H -0.1012 0.9734 0.5282 0.116 Uiso 1 1 calc R
C28 C -0.0366(2) 0.93499(6) 0.5423(3) 0.0727(9) Uani 1 1 d .
H28 H -0.0406 0.9297 0.4711 0.087 Uiso 1 1 calc R
C29 C -0.25634(16) 0.79402(5) 0.7900(2) 0.0474(6) Uani 1 1 d .
C30 C -0.20337(14) 0.80734(5) 0.71131(19) 0.0403(5) Uani 1 1 d .
C31 C -0.24328(17) 0.82794(5) 0.6449(2) 0.0515(6) Uani 1 1 d .
H31 H -0.2089 0.8361 0.5905 0.062 Uiso 1 1 calc R
C32 C -0.33381(18) 0.83619(7) 0.6596(3) 0.0673(8) Uani 1 1 d .
H32 H -0.3608 0.8495 0.6140 0.081 Uiso 1 1 calc R
C33 C -0.38370(19) 0.82453(7) 0.7425(3) 0.0703(8) Uani 1 1 d .
H33 H -0.4435 0.8308 0.7545 0.084 Uiso 1 1 calc R
C34 C -0.34679(18) 0.80385(7) 0.8076(2) 0.0622(8) Uani 1 1 d .
C35 C -0.4054(2) 0.79185(9) 0.8976(3) 0.0958(12) Uani 1 1 d .
H35A H -0.4563 0.8045 0.9105 0.144 Uiso 1 1 calc R
H35B H -0.3688 0.7903 0.9609 0.144 Uiso 1 1 calc R
H35C H -0.4279 0.7732 0.8782 0.144 Uiso 1 1 calc R
C36 C -0.21985(17) 0.76994(6) 0.8566(2) 0.0507(6) Uani 1 1 d .
C37 C -0.22649(18) 0.74086(6) 0.8227(3) 0.0576(7) Uani 1 1 d .
C38 C -0.1938(2) 0.71932(7) 0.8897(3) 0.0769(10) Uani 1 1 d .
H38 H -0.1992 0.7002 0.8692 0.092 Uiso 1 1 calc R
C39 C -0.1536(2) 0.72593(9) 0.9858(3) 0.0841(11) Uani 1 1 d .
H39 H -0.1310 0.7113 1.0291 0.101 Uiso 1 1 calc R
C40 C -0.1470(2) 0.75428(9) 1.0178(3) 0.0783(10) Uani 1 1 d .
H40 H -0.1194 0.7586 1.0826 0.094 Uiso 1 1 calc R
C41 C -0.1806(2) 0.77627(7) 0.9552(2) 0.0604(7) Uani 1 1 d .
C42 C -0.1751(3) 0.80679(7) 0.9935(3) 0.0808(10) Uani 1 1 d .
H42A H -0.1382 0.8076 1.0567 0.121 Uiso 1 1 calc R
H42B H -0.2357 0.8137 1.0089 0.121 Uiso 1 1 calc R
H42C H -0.1477 0.8186 0.9394 0.121 Uiso 1 1 calc R
C43 C -0.2331(3) 0.70667(7) 0.6762(4) 0.0980(13) Uani 1 1 d .
H43A H -0.1678 0.7047 0.6832 0.147 Uiso 1 1 calc R
H43B H -0.2497 0.7057 0.6024 0.147 Uiso 1 1 calc R
H43C H -0.2631 0.6914 0.7142 0.147 Uiso 1 1 calc R
C44 C -0.3605(2) 0.73766(8) 0.7052(4) 0.0980(13) Uani 1 1 d .
H44A H -0.3924 0.7246 0.7513 0.147 Uiso 1 1 calc R
H44B H -0.3762 0.7336 0.6326 0.147 Uiso 1 1 calc R
H44C H -0.3778 0.7571 0.7221 0.147 Uiso 1 1 calc R
C45 C -0.11513(17) 0.78252(6) 0.4885(2) 0.0502(6) Uani 1 1 d .
C46 C -0.1986(2) 0.76823(8) 0.4840(3) 0.0704(9) Uani 1 1 d .
H46 H -0.2234 0.7600 0.5451 0.084 Uiso 1 1 calc R
C47 C -0.2450(2) 0.76624(9) 0.3877(3) 0.0859(11) Uani 1 1 d .
H47 H -0.3014 0.7569 0.3848 0.103 Uiso 1 1 calc R
C48 C -0.2090(3) 0.77771(10) 0.2983(3) 0.0930(12) Uani 1 1 d .
H48 H -0.2401 0.7758 0.2341 0.112 Uiso 1 1 calc R
C49 C -0.1266(3) 0.79214(10) 0.3021(3) 0.0979(13) Uani 1 1 d .
H49 H -0.1027 0.8004 0.2407 0.117 Uiso 1 1 calc R
C50 C -0.0792(2) 0.79436(7) 0.3971(2) 0.0676(8) Uani 1 1 d .
H50 H -0.0229 0.8038 0.3993 0.081 Uiso 1 1 calc R
C51 C -0.02102(17) 0.74947(5) 0.6469(2) 0.0538(7) Uani 1 1 d .
C52 C -0.0060(2) 0.74321(6) 0.7536(3) 0.0664(8) Uani 1 1 d .
H52 H -0.0182 0.7570 0.8053 0.080 Uiso 1 1 calc R
C53 C 0.0273(2) 0.71628(8) 0.7829(4) 0.1034(15) Uani 1 1 d .
H53 H 0.0382 0.7122 0.8542 0.124 Uiso 1 1 calc R
C54 C 0.0441(3) 0.69597(9) 0.7074(6) 0.132(2) Uani 1 1 d .
H54 H 0.0668 0.6781 0.7275 0.159 Uiso 1 1 calc R
C55 C 0.0277(3) 0.70167(8) 0.6018(5) 0.1189(19) Uani 1 1 d .
H55 H 0.0379 0.6874 0.5511 0.143 Uiso 1 1 calc R
C56 C -0.0040(2) 0.72860(6) 0.5703(3) 0.0796(10) Uani 1 1 d .
H56 H -0.0137 0.7326 0.4987 0.096 Uiso 1 1 calc R
C57 C 0.0827(3) 0.80473(8) 0.9369(3) 0.0816(10) Uani 1 1 d .
H57A H 0.0800 0.7842 0.9452 0.122 Uiso 1 1 calc R
H57B H 0.0256 0.8131 0.9596 0.122 Uiso 1 1 calc R
H57C H 0.1320 0.8123 0.9792 0.122 Uiso 1 1 calc R
C58 C 0.1817(2) 0.79727(7) 0.7888(3) 0.0719(9) Uani 1 1 d .
H58A H 0.2345 0.8059 0.8215 0.108 Uiso 1 1 calc R
H58B H 0.1861 0.7992 0.7130 0.108 Uiso 1 1 calc R
H58C H 0.1791 0.7772 0.8074 0.108 Uiso 1 1 calc R
C59 C -0.0145(3) 0.87037(7) 0.9373(2) 0.0799(9) Uani 1 1 d .
H59A H -0.0135 0.8910 0.9390 0.120 Uiso 1 1 calc R
H59B H 0.0472 0.8632 0.9422 0.120 Uiso 1 1 calc R
H59C H -0.0500 0.8633 0.9961 0.120 Uiso 1 1 calc R
C60 C -0.1446(2) 0.87447(6) 0.8243(3) 0.0731(9) Uani 1 1 d .
H60A H -0.1871 0.8671 0.8760 0.110 Uiso 1 1 calc R
H60B H -0.1671 0.8704 0.7541 0.110 Uiso 1 1 calc R
H60C H -0.1384 0.8949 0.8333 0.110 Uiso 1 1 calc R
C61 C 0.76051(18) 0.95032(6) 0.1772(2) 0.0594(7) Uani 1 1 d .
C62 C 0.70710(17) 0.96631(5) 0.2485(2) 0.0496(6) Uani 1 1 d .
C63 C 0.75004(19) 0.98586(6) 0.3161(2) 0.0580(7) Uani 1 1 d .
H63 H 0.7152 0.9962 0.3650 0.070 Uiso 1 1 calc R
C64 C 0.8439(2) 0.99003(7) 0.3112(3) 0.0740(9) Uani 1 1 d .
H64 H 0.8723 1.0028 0.3577 0.089 Uiso 1 1 calc R
C65 C 0.8952(2) 0.97531(7) 0.2378(3) 0.0877(11) Uani 1 1 d .
H65 H 0.9580 0.9788 0.2331 0.105 Uiso 1 1 calc R
C66 C 0.8553(2) 0.95540(7) 0.1706(3) 0.0756(9) Uani 1 1 d .
C67 C 0.9149(3) 0.94032(9) 0.0881(4) 0.1183(17) Uani 1 1 d .
H67A H 0.8893 0.9218 0.0723 0.177 Uiso 1 1 calc R
H67B H 0.9760 0.9380 0.1156 0.177 Uiso 1 1 calc R
H67C H 0.9169 0.9517 0.0244 0.177 Uiso 1 1 calc R
C68 C 0.7182(2) 0.92784(7) 0.1061(3) 0.0673(9) Uani 1 1 d .
C69 C 0.7091(2) 0.89914(7) 0.1391(3) 0.0699(9) Uani 1 1 d .
C70 C 0.6721(2) 0.87906(8) 0.0681(4) 0.0907(13) Uani 1 1 d .
H70 H 0.6676 0.8599 0.0885 0.109 Uiso 1 1 calc R
C71 C 0.6428(3) 0.88701(11) -0.0302(4) 0.1046(16) Uani 1 1 d .
H71 H 0.6171 0.8734 -0.0756 0.126 Uiso 1 1 calc R
C72 C 0.6510(3) 0.91511(10) -0.0625(3) 0.0972(13) Uani 1 1 d .
H72 H 0.6296 0.9205 -0.1293 0.117 Uiso 1 1 calc R
C73 C 0.6907(2) 0.93560(9) 0.0034(3) 0.0797(10) Uani 1 1 d .
C74 C 0.7018(3) 0.96623(9) -0.0348(3) 0.1044(14) Uani 1 1 d .
H74A H 0.6772 0.9792 0.0173 0.157 Uiso 1 1 calc R
H74B H 0.6694 0.9687 -0.1007 0.157 Uiso 1 1 calc R
H74C H 0.7658 0.9703 -0.0454 0.157 Uiso 1 1 calc R
C75 C 0.6893(3) 0.86437(7) 0.2847(4) 0.1129(16) Uani 1 1 d .
H75A H 0.6249 0.8646 0.2682 0.169 Uiso 1 1 calc R
H75B H 0.6974 0.8631 0.3604 0.169 Uiso 1 1 calc R
H75C H 0.7178 0.8481 0.2512 0.169 Uiso 1 1 calc R
C76 C 0.8295(2) 0.89097(9) 0.2730(4) 0.1151(16) Uani 1 1 d .
H76A H 0.8606 0.8765 0.2322 0.173 Uiso 1 1 calc R
H76B H 0.8364 0.8869 0.3474 0.173 Uiso 1 1 calc R
H76C H 0.8554 0.9095 0.2574 0.173 Uiso 1 1 calc R
C77 C 0.59940(19) 0.94483(6) 0.4616(2) 0.0563(7) Uani 1 1 d .
C78 C 0.5821(3) 0.96343(8) 0.5444(3) 0.0795(10) Uani 1 1 d .
H78 H 0.5388 0.9780 0.5365 0.095 Uiso 1 1 calc R
C79 C 0.6290(3) 0.96050(11) 0.6392(3) 0.1129(16) Uani 1 1 d .
H79 H 0.6167 0.9730 0.6952 0.135 Uiso 1 1 calc R
C80 C 0.6935(3) 0.93925(12) 0.6514(3) 0.1032(15) Uani 1 1 d .
H80 H 0.7250 0.9375 0.7154 0.124 Uiso 1 1 calc R
C81 C 0.7112(3) 0.92107(10) 0.5715(4) 0.1027(14) Uani 1 1 d .
H81 H 0.7548 0.9066 0.5805 0.123 Uiso 1 1 calc R
C82 C 0.6648(3) 0.92362(8) 0.4750(3) 0.0863(11) Uani 1 1 d .
H82 H 0.6780 0.9110 0.4196 0.104 Uiso 1 1 calc R
C83 C 0.49917(19) 0.91576(5) 0.2929(2) 0.0514(6) Uani 1 1 d .
C84 C 0.4916(2) 0.91027(5) 0.1853(2) 0.0579(6) Uani 1 1 d .
H84 H 0.5179 0.9229 0.1367 0.069 Uiso 1 1 calc R
C85 C 0.4452(2) 0.88598(6) 0.1484(3) 0.0722(9) Uani 1 1 d .
H85 H 0.4407 0.8825 0.0758 0.087 Uiso 1 1 calc R
C86 C 0.4068(2) 0.86745(7) 0.2186(4) 0.0859(11) Uani 1 1 d .
H86 H 0.3752 0.8514 0.1938 0.103 Uiso 1 1 calc R
C87 C 0.4140(3) 0.87217(7) 0.3261(4) 0.0873(11) Uani 1 1 d .
H87 H 0.3882 0.8592 0.3737 0.105 Uiso 1 1 calc R
C88 C 0.4601(2) 0.89650(6) 0.3638(3) 0.0675(8) Uani 1 1 d .
H88 H 0.4646 0.8998 0.4366 0.081 Uiso 1 1 calc R
C89 C 0.3283(2) 0.96473(7) 0.1419(3) 0.0781(10) Uani 1 1 d .
H89A H 0.2796 0.9745 0.1053 0.117 Uiso 1 1 calc R
H89B H 0.3211 0.9673 0.2172 0.117 Uiso 1 1 calc R
H89C H 0.3260 0.9446 0.1253 0.117 Uiso 1 1 calc R
C90 C 0.4386(3) 0.96806(8) 0.0002(3) 0.0849(11) Uani 1 1 d .
H90A H 0.4329 0.9476 -0.0067 0.127 Uiso 1 1 calc R
H90B H 0.5005 0.9737 -0.0162 0.127 Uiso 1 1 calc R
H90C H 0.3970 0.9773 -0.0482 0.127 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N6 Zr1 N5 102.04(9) . .
N6 Zr1 O1 90.69(8) . .
N5 Zr1 O1 161.42(8) . .
N6 Zr1 O2 161.14(7) . .
N5 Zr1 O2 89.39(8) . .
O1 Zr1 O2 82.23(6) . .
N6 Zr1 N3 97.68(8) . .
N5 Zr1 N3 101.77(8) . .
O1 Zr1 N3 89.71(6) . .
O2 Zr1 N3 64.99(6) . .
N6 Zr1 N1 100.05(8) . .
N5 Zr1 N1 99.23(8) . .
O1 Zr1 N1 64.85(6) . .
O2 Zr1 N1 92.75(6) . .
N3 Zr1 N1 148.92(7) . .
N6 Zr1 P1 93.96(6) . .
N5 Zr1 P1 132.58(7) . .
O1 Zr1 P1 31.41(4) . .
O2 Zr1 P1 89.06(4) . .
N3 Zr1 P1 120.06(5) . .
N1 Zr1 P1 33.58(5) . .
N6 Zr1 P2 131.18(6) . .
N5 Zr1 P2 95.07(6) . .
O1 Zr1 P2 86.37(4) . .
O2 Zr1 P2 31.34(4) . .
N3 Zr1 P2 33.69(5) . .
N1 Zr1 P2 121.95(5) . .
P1 Zr1 P2 107.21(2) . .
N9 Zr2 N9 105.00(15) . 4_675
N9 Zr2 O3 157.76(8) . 4_675
N9 Zr2 O3 89.91(8) 4_675 4_675
N9 Zr2 O3 89.91(8) . .
N9 Zr2 O3 157.76(8) 4_675 .
O3 Zr2 O3 81.24(8) 4_675 .
N9 Zr2 N7 95.81(9) . 4_675
N9 Zr2 N7 99.57(9) 4_675 4_675
O3 Zr2 N7 64.99(6) 4_675 4_675
O3 Zr2 N7 95.12(6) . 4_675
N9 Zr2 N7 99.57(9) . .
N9 Zr2 N7 95.81(9) 4_675 .
O3 Zr2 N7 95.12(6) 4_675 .
O3 Zr2 N7 64.99(6) . .
N7 Zr2 N7 154.62(10) 4_675 .
N9 Zr2 P3 129.30(7) . 4_675
N9 Zr2 P3 92.48(7) 4_675 4_675
O3 Zr2 P3 31.50(4) 4_675 4_675
O3 Zr2 P3 90.52(4) . 4_675
N7 Zr2 P3 33.74(5) 4_675 4_675
N7 Zr2 P3 125.98(5) . 4_675
N9 Zr2 P3 92.48(7) . .
N9 Zr2 P3 129.30(7) 4_675 .
O3 Zr2 P3 90.52(4) 4_675 .
O3 Zr2 P3 31.50(4) . .
N7 Zr2 P3 125.98(5) 4_675 .
N7 Zr2 P3 33.74(5) . .
P3 Zr2 P3 112.48(3) 4_675 .
O1 P1 N1 103.23(9) . .
O1 P1 C17 111.85(12) . .
N1 P1 C17 113.99(11) . .
O1 P1 C23 106.65(11) . .
N1 P1 C23 113.77(11) . .
C17 P1 C23 107.17(12) . .
O1 P1 Zr1 51.02(6) . .
N1 P1 Zr1 52.48(7) . .
C17 P1 Zr1 133.26(10) . .
C23 P1 Zr1 119.23(8) . .
O2 P2 N3 103.42(9) . .
O2 P2 C45 112.16(11) . .
N3 P2 C45 114.52(11) . .
O2 P2 C51 107.52(10) . .
N3 P2 C51 113.42(12) . .
C45 P2 C51 105.75(13) . .
O2 P2 Zr1 51.11(6) . .
N3 P2 Zr1 52.40(7) . .
C45 P2 Zr1 132.30(9) . .
C51 P2 Zr1 121.67(10) . .
O3 P3 N7 103.15(10) . .
O3 P3 C77 111.89(12) . .
N7 P3 C77 113.67(12) . .
O3 P3 C83 107.06(11) . .
N7 P3 C83 113.27(11) . .
C77 P3 C83 107.63(13) . .
O3 P3 Zr2 50.81(6) . .
N7 P3 Zr2 52.82(8) . .
C77 P3 Zr2 134.42(10) . .
C83 P3 Zr2 117.64(9) . .
C2 N1 P1 126.69(16) . .
C2 N1 Zr1 129.49(14) . .
P1 N1 Zr1 93.94(8) . .
C9 N2 C16 115.8(3) . .
C9 N2 C15 114.9(3) . .
C16 N2 C15 109.7(3) . .
C30 N3 P2 127.20(16) . .
C30 N3 Zr1 128.28(14) . .
P2 N3 Zr1 93.90(8) . .
C37 N4 C43 115.5(3) . .
C37 N4 C44 116.4(3) . .
C43 N4 C44 109.3(3) . .
C57 N5 C58 109.8(2) . .
C57 N5 Zr1 125.6(2) . .
C58 N5 Zr1 124.34(19) . .
C59 N6 C60 109.9(2) . .
C59 N6 Zr1 123.70(19) . .
C60 N6 Zr1 126.2(2) . .
C62 N7 P3 126.42(18) . .
C62 N7 Zr2 131.41(15) . .
P3 N7 Zr2 93.44(9) . .
C69 N8 C76 116.7(3) . .
C69 N8 C75 115.9(3) . .
C76 N8 C75 109.3(3) . .
C90 N9 C89 111.3(3) . .
C90 N9 Zr2 125.7(2) . .
C89 N9 Zr2 122.9(2) . .
P1 O1 Zr1 97.56(7) . .
P2 O2 Zr1 97.55(8) . .
P3 O3 Zr2 97.69(8) . .
C2 C1 C6 118.7(2) . .
C2 C1 C8 121.4(2) . .
C6 C1 C8 119.8(2) . .
C3 C2 C1 119.5(2) . .
C3 C2 N1 118.1(2) . .
C1 C2 N1 122.4(2) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.2(3) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.8(3) . .
C5 C6 C7 119.4(2) . .
C1 C6 C7 120.7(3) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 C13 119.6(3) . .
C9 C8 C1 122.7(3) . .
C13 C8 C1 117.6(3) . .
C8 C9 C10 118.9(3) . .
C8 C9 N2 120.4(3) . .
C10 C9 N2 120.6(3) . .
C11 C10 C9 120.8(3) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 120.5(3) . .
C12 C11 H11 119.8 . .
C10 C11 H11 119.8 . .
C11 C12 C13 120.5(3) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C8 119.6(3) . .
C12 C13 C14 120.0(3) . .
C8 C13 C14 120.4(3) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N2 C16 H16A 109.5 . .
N2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 119.4(3) . .
C18 C17 P1 119.4(2) . .
C22 C17 P1 121.1(3) . .
C17 C18 C19 120.4(4) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C20 C19 C18 119.5(5) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C21 121.2(4) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C22 119.5(5) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C17 C22 C21 120.0(4) . .
C17 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C24 C23 C28 119.3(3) . .
C24 C23 P1 118.70(18) . .
C28 C23 P1 121.4(2) . .
C23 C24 C25 120.3(3) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C26 C25 C24 120.4(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C28 121.3(3) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C23 C28 C27 119.0(4) . .
C23 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C30 C29 C34 118.8(2) . .
C30 C29 C36 122.1(2) . .
C34 C29 C36 119.0(2) . .
C31 C30 C29 119.8(2) . .
C31 C30 N3 118.3(2) . .
C29 C30 N3 121.6(2) . .
C32 C31 C30 120.4(3) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C33 C32 C31 119.5(3) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C34 C33 C32 121.3(2) . .
C34 C33 H33 119.4 . .
C32 C33 H33 119.4 . .
C33 C34 C29 119.9(3) . .
C33 C34 C35 118.7(3) . .
C29 C34 C35 121.4(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C41 C36 C37 119.6(3) . .
C41 C36 C29 119.0(3) . .
C37 C36 C29 121.3(3) . .
C38 C37 C36 118.7(3) . .
C38 C37 N4 121.1(3) . .
C36 C37 N4 120.1(3) . .
C39 C38 C37 121.1(3) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C40 119.8(3) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
C41 C40 C39 121.0(3) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C40 C41 C36 119.7(3) . .
C40 C41 C42 119.8(3) . .
C36 C41 C42 120.4(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N4 C43 H43A 109.5 . .
N4 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N4 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N4 C44 H44A 109.5 . .
N4 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
N4 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C50 C45 C46 119.4(3) . .
C50 C45 P2 119.4(2) . .
C46 C45 P2 121.3(2) . .
C45 C46 C47 119.6(3) . .
C45 C46 H46 120.2 . .
C47 C46 H46 120.2 . .
C48 C47 C46 120.8(3) . .
C48 C47 H47 119.6 . .
C46 C47 H47 119.6 . .
C47 C48 C49 120.2(3) . .
C47 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C48 C49 C50 120.1(4) . .
C48 C49 H49 120.0 . .
C50 C49 H49 120.0 . .
C45 C50 C49 120.1(3) . .
C45 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C56 C51 C52 119.7(3) . .
C56 C51 P2 121.4(3) . .
C52 C51 P2 118.7(2) . .
C51 C52 C53 119.9(4) . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 120.0(4) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.6(4) . .
C53 C54 H54 119.7 . .
C55 C54 H54 119.7 . .
C54 C55 C56 120.4(4) . .
C54 C55 H55 119.8 . .
C56 C55 H55 119.8 . .
C51 C56 C55 119.3(4) . .
C51 C56 H56 120.4 . .
C55 C56 H56 120.4 . .
N5 C57 H57A 109.5 . .
N5 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N5 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N5 C58 H58A 109.5 . .
N5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N6 C59 H59A 109.5 . .
N6 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N6 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N6 C60 H60A 109.5 . .
N6 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N6 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C66 119.7(3) . .
C62 C61 C68 121.4(2) . .
C66 C61 C68 118.9(3) . .
C63 C62 C61 119.2(2) . .
C63 C62 N7 118.0(2) . .
C61 C62 N7 122.5(2) . .
C64 C63 C62 120.6(3) . .
C64 C63 H63 119.7 . .
C62 C63 H63 119.7 . .
C65 C64 C63 119.9(3) . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C66 121.2(3) . .
C64 C65 H65 119.4 . .
C66 C65 H65 119.4 . .
C65 C66 C61 119.3(3) . .
C65 C66 C67 119.1(3) . .
C61 C66 C67 121.5(3) . .
C66 C67 H67A 109.5 . .
C66 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C66 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C73 C68 C69 119.4(3) . .
C73 C68 C61 119.1(3) . .
C69 C68 C61 121.5(3) . .
C70 C69 C68 118.8(4) . .
C70 C69 N8 120.7(3) . .
C68 C69 N8 120.4(3) . .
C71 C70 C69 121.4(4) . .
C71 C70 H70 119.3 . .
C69 C70 H70 119.3 . .
C70 C71 C72 120.0(4) . .
C70 C71 H71 120.0 . .
C72 C71 H71 120.0 . .
C71 C72 C73 120.8(4) . .
C71 C72 H72 119.6 . .
C73 C72 H72 119.6 . .
C72 C73 C68 119.6(4) . .
C72 C73 C74 120.0(4) . .
C68 C73 C74 120.4(3) . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N8 C75 H75A 109.5 . .
N8 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N8 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N8 C76 H76A 109.5 . .
N8 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
N8 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C78 C77 C82 118.8(3) . .
C78 C77 P3 119.9(2) . .
C82 C77 P3 121.1(3) . .
C77 C78 C79 120.1(4) . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C80 C79 C78 120.4(4) . .
C80 C79 H79 119.8 . .
C78 C79 H79 119.8 . .
C81 C80 C79 120.2(4) . .
C81 C80 H80 119.9 . .
C79 C80 H80 119.9 . .
C80 C81 C82 120.5(4) . .
C80 C81 H81 119.8 . .
C82 C81 H81 119.8 . .
C77 C82 C81 120.1(4) . .
C77 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C84 C83 C88 118.6(3) . .
C84 C83 P3 118.91(18) . .
C88 C83 P3 121.8(2) . .
C83 C84 C85 120.9(3) . .
C83 C84 H84 119.6 . .
C85 C84 H84 119.6 . .
C86 C85 C84 119.9(3) . .
C86 C85 H85 120.1 . .
C84 C85 H85 120.1 . .
C85 C86 C87 120.5(3) . .
C85 C86 H86 119.7 . .
C87 C86 H86 119.7 . .
C86 C87 C88 120.0(3) . .
C86 C87 H87 120.0 . .
C88 C87 H87 120.0 . .
C83 C88 C87 120.1(3) . .
C83 C88 H88 120.0 . .
C87 C88 H88 120.0 . .
N9 C89 H89A 109.5 . .
N9 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
N9 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
N9 C90 H90A 109.5 . .
N9 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N9 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 N6 2.058(2) .
Zr1 N5 2.060(2) .
Zr1 O1 2.2663(15) .
Zr1 O2 2.2694(15) .
Zr1 N3 2.2954(18) .
Zr1 N1 2.2973(19) .
Zr1 P1 2.8898(6) .
Zr1 P2 2.8903(6) .
Zr2 N9 2.057(2) .
Zr2 N9 2.057(2) 4_675
Zr2 O3 2.2599(16) 4_675
Zr2 O3 2.2599(16) .
Zr2 N7 2.306(2) 4_675
Zr2 N7 2.306(2) .
Zr2 P3 2.8895(7) 4_675
Zr2 P3 2.8895(7) .
P1 O1 1.5193(16) .
P1 N1 1.6021(19) .
P1 C17 1.794(3) .
P1 C23 1.805(2) .
P2 O2 1.5165(16) .
P2 N3 1.6071(19) .
P2 C45 1.791(3) .
P2 C51 1.801(3) .
P3 O3 1.5234(17) .
P3 N7 1.608(2) .
P3 C77 1.796(3) .
P3 C83 1.807(2) .
N1 C2 1.435(3) .
N2 C9 1.436(4) .
N2 C16 1.452(4) .
N2 C15 1.460(4) .
N3 C30 1.435(3) .
N4 C37 1.426(4) .
N4 C43 1.454(4) .
N4 C44 1.458(4) .
N5 C57 1.446(4) .
N5 C58 1.463(4) .
N6 C59 1.445(4) .
N6 C60 1.456(3) .
N7 C62 1.441(3) .
N8 C69 1.431(5) .
N8 C76 1.458(4) .
N8 C75 1.470(4) .
N9 C90 1.453(4) .
N9 C89 1.459(4) .
C1 C2 1.408(3) .
C1 C6 1.412(3) .
C1 C8 1.493(4) .
C2 C3 1.393(3) .
C3 C4 1.379(3) .
C3 H3 0.9300 .
C4 C5 1.374(4) .
C4 H4 0.9300 .
C5 C6 1.381(4) .
C5 H5 0.9300 .
C6 C7 1.523(4) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 C9 1.397(4) .
C8 C13 1.404(4) .
C9 C10 1.402(4) .
C10 C11 1.371(5) .
C10 H10 0.9300 .
C11 C12 1.366(5) .
C11 H11 0.9300 .
C12 C13 1.394(4) .
C12 H12 0.9300 .
C13 C14 1.504(4) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.376(4) .
C17 C22 1.384(4) .
C18 C19 1.387(5) .
C18 H18 0.9300 .
C19 C20 1.355(7) .
C19 H19 0.9300 .
C20 C21 1.374(7) .
C20 H20 0.9300 .
C21 C22 1.384(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.380(4) .
C23 C28 1.385(4) .
C24 C25 1.395(4) .
C24 H24 0.9300 .
C25 C26 1.361(5) .
C25 H25 0.9300 .
C26 C27 1.358(6) .
C26 H26 0.9300 .
C27 C28 1.402(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.399(3) .
C29 C34 1.411(3) .
C29 C36 1.495(3) .
C30 C31 1.397(3) .
C31 C32 1.385(3) .
C31 H31 0.9300 .
C32 C33 1.381(4) .
C32 H32 0.9300 .
C33 C34 1.372(4) .
C33 H33 0.9300 .
C34 C35 1.523(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C41 1.397(4) .
C36 C37 1.420(4) .
C37 C38 1.391(4) .
C38 C39 1.379(5) .
C38 H38 0.9300 .
C39 C40 1.381(5) .
C39 H39 0.9300 .
C40 C41 1.380(4) .
C40 H40 0.9300 .
C41 C42 1.500(4) .
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 .
C45 C50 1.378(4) .
C45 C46 1.385(4) .
C46 C47 1.390(5) .
C46 H46 0.9300 .
C47 C48 1.350(5) .
C47 H47 0.9300 .
C48 C49 1.375(5) .
C48 H48 0.9300 .
C49 C50 1.384(4) .
C49 H49 0.9300 .
C50 H50 0.9300 .
C51 C56 1.389(4) .
C51 C52 1.390(4) .
C52 C53 1.392(4) .
C52 H52 0.9300 .
C53 C54 1.361(7) .
C53 H53 0.9300 .
C54 C55 1.376(7) .
C54 H54 0.9300 .
C55 C56 1.391(5) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.401(4) .
C61 C66 1.403(4) .
C61 C68 1.506(4) .
C62 C63 1.392(3) .
C63 C64 1.381(4) .
C63 H63 0.9300 .
C64 C65 1.370(4) .
C64 H64 0.9300 .
C65 C66 1.381(4) .
C65 H65 0.9300 .
C66 C67 1.522(5) .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C73 1.399(5) .
C68 C69 1.403(4) .
C69 C70 1.399(5) .
C70 C71 1.359(6) .
C70 H70 0.9300 .
C71 C72 1.373(6) .
C71 H71 0.9300 .
C72 C73 1.388(5) .
C72 H72 0.9300 .
C73 C74 1.511(5) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
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 C78 1.376(4) .
C77 C82 1.381(4) .
C78 C79 1.381(5) .
C78 H78 0.9300 .
C79 C80 1.371(6) .
C79 H79 0.9300 .
C80 C81 1.338(6) .
C80 H80 0.9300 .
C81 C82 1.393(5) .
C81 H81 0.9300 .
C82 H82 0.9300 .
C83 C84 1.382(4) .
C83 C88 1.385(4) .
C84 C85 1.394(4) .
C84 H84 0.9300 .
C85 C86 1.354(5) .
C85 H85 0.9300 .
C86 C87 1.373(5) .
C86 H86 0.9300 .
C87 C88 1.398(4) .
C87 H87 0.9300 .
C88 H88 0.9300 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N6 Zr1 P1 O1 -84.81(10) .
N5 Zr1 P1 O1 164.85(12) .
O2 Zr1 P1 O1 76.55(9) .
N3 Zr1 P1 O1 16.43(10) .
N1 Zr1 P1 O1 172.96(13) .
P2 Zr1 P1 O1 50.62(9) .
N6 Zr1 P1 N1 102.23(11) .
N5 Zr1 P1 N1 -8.11(12) .
O1 Zr1 P1 N1 -172.96(13) .
O2 Zr1 P1 N1 -96.41(10) .
N3 Zr1 P1 N1 -156.54(10) .
P2 Zr1 P1 N1 -122.34(9) .
N6 Zr1 P1 C17 -168.85(14) .
N5 Zr1 P1 C17 80.81(16) .
O1 Zr1 P1 C17 -84.04(15) .
O2 Zr1 P1 C17 -7.49(13) .
N3 Zr1 P1 C17 -67.61(14) .
N1 Zr1 P1 C17 88.92(16) .
P2 Zr1 P1 C17 -33.42(13) .
N6 Zr1 P1 C23 3.45(11) .
N5 Zr1 P1 C23 -106.89(13) .
O1 Zr1 P1 C23 88.26(13) .
O2 Zr1 P1 C23 164.81(10) .
N3 Zr1 P1 C23 104.68(11) .
N1 Zr1 P1 C23 -98.78(13) .
P2 Zr1 P1 C23 138.88(10) .
N6 Zr1 P2 O2 168.73(12) .
N5 Zr1 P2 O2 -80.43(11) .
O1 Zr1 P2 O2 80.99(9) .
N3 Zr1 P2 O2 175.92(12) .
N1 Zr1 P2 O2 23.77(10) .
P1 Zr1 P2 O2 57.19(8) .
N6 Zr1 P2 N3 -7.19(12) .
N5 Zr1 P2 N3 103.65(11) .
O1 Zr1 P2 N3 -94.92(9) .
O2 Zr1 P2 N3 -175.92(12) .
N1 Zr1 P2 N3 -152.15(10) .
P1 Zr1 P2 N3 -118.73(8) .
N6 Zr1 P2 C45 83.24(15) .
N5 Zr1 P2 C45 -165.92(13) .
O1 Zr1 P2 C45 -4.50(12) .
O2 Zr1 P2 C45 -85.49(14) .
N3 Zr1 P2 C45 90.42(14) .
N1 Zr1 P2 C45 -61.73(13) .
P1 Zr1 P2 C45 -28.31(12) .
N6 Zr1 P2 C51 -103.75(14) .
N5 Zr1 P2 C51 7.09(12) .
O1 Zr1 P2 C51 168.51(11) .
O2 Zr1 P2 C51 87.52(13) .
N3 Zr1 P2 C51 -96.56(13) .
N1 Zr1 P2 C51 111.29(12) .
P1 Zr1 P2 C51 144.71(11) .
N9 Zr2 P3 O3 -85.79(12) .
N9 Zr2 P3 O3 162.49(13) 4_675
O3 Zr2 P3 O3 72.17(12) 4_675
N7 Zr2 P3 O3 13.22(11) 4_675
N7 Zr2 P3 O3 170.63(13) .
P3 Zr2 P3 O3 48.96(8) 4_675
N9 Zr2 P3 N7 103.58(12) .
N9 Zr2 P3 N7 -8.15(13) 4_675
O3 Zr2 P3 N7 -98.46(10) 4_675
O3 Zr2 P3 N7 -170.63(13) .
N7 Zr2 P3 N7 -157.41(10) 4_675
P3 Zr2 P3 N7 -121.67(9) 4_675
N9 Zr2 P3 C77 -168.59(15) .
N9 Zr2 P3 C77 79.69(16) 4_675
O3 Zr2 P3 C77 -10.63(14) 4_675
O3 Zr2 P3 C77 -82.80(16) .
N7 Zr2 P3 C77 -69.58(15) 4_675
N7 Zr2 P3 C77 87.83(16) .
P3 Zr2 P3 C77 -33.84(13) 4_675
N9 Zr2 P3 C83 4.23(12) .
N9 Zr2 P3 C83 -107.50(14) 4_675
O3 Zr2 P3 C83 162.18(11) 4_675
O3 Zr2 P3 C83 90.01(13) .
N7 Zr2 P3 C83 103.23(11) 4_675
N7 Zr2 P3 C83 -99.35(13) .
P3 Zr2 P3 C83 138.97(10) 4_675
O1 P1 N1 C2 142.20(19) .
C17 P1 N1 C2 20.7(2) .
C23 P1 N1 C2 -102.6(2) .
Zr1 P1 N1 C2 147.8(2) .
O1 P1 N1 Zr1 -5.62(10) .
C17 P1 N1 Zr1 -127.16(12) .
C23 P1 N1 Zr1 109.55(10) .
N6 Zr1 N1 C2 131.7(2) .
N5 Zr1 N1 C2 27.6(2) .
O1 Zr1 N1 C2 -142.3(2) .
O2 Zr1 N1 C2 -62.3(2) .
N3 Zr1 N1 C2 -104.5(2) .
P1 Zr1 N1 C2 -146.4(2) .
P2 Zr1 N1 C2 -74.4(2) .
N6 Zr1 N1 P1 -81.95(10) .
N5 Zr1 N1 P1 173.96(9) .
O1 Zr1 N1 P1 4.05(7) .
O2 Zr1 N1 P1 84.13(9) .
N3 Zr1 N1 P1 41.88(16) .
P2 Zr1 N1 P1 72.02(9) .
O2 P2 N3 C30 142.98(19) .
C45 P2 N3 C30 20.6(2) .
C51 P2 N3 C30 -100.9(2) .
Zr1 P2 N3 C30 146.2(2) .
O2 P2 N3 Zr1 -3.27(10) .
C45 P2 N3 Zr1 -125.62(11) .
C51 P2 N3 Zr1 112.87(10) .
N6 Zr1 N3 C30 28.9(2) .
N5 Zr1 N3 C30 132.94(19) .
O1 Zr1 N3 C30 -61.78(19) .
O2 Zr1 N3 C30 -143.3(2) .
N1 Zr1 N3 C30 -95.5(2) .
P1 Zr1 N3 C30 -70.25(19) .
P2 Zr1 N3 C30 -145.7(2) .
N6 Zr1 N3 P2 174.55(9) .
N5 Zr1 N3 P2 -81.39(10) .
O1 Zr1 N3 P2 83.89(8) .
O2 Zr1 N3 P2 2.34(7) .
N1 Zr1 N3 P2 50.16(15) .
P1 Zr1 N3 P2 75.42(8) .
N6 Zr1 N5 C57 28.1(3) .
O1 Zr1 N5 C57 160.4(2) .
O2 Zr1 N5 C57 -136.8(3) .
N3 Zr1 N5 C57 -72.5(3) .
N1 Zr1 N5 C57 130.5(3) .
P1 Zr1 N5 C57 135.1(2) .
P2 Zr1 N5 C57 -105.9(3) .
N6 Zr1 N5 C58 -158.5(2) .
O1 Zr1 N5 C58 -26.3(4) .
O2 Zr1 N5 C58 36.6(2) .
N3 Zr1 N5 C58 100.9(2) .
N1 Zr1 N5 C58 -56.1(2) .
P1 Zr1 N5 C58 -51.6(2) .
P2 Zr1 N5 C58 67.4(2) .
N5 Zr1 N6 C59 29.0(2) .
O1 Zr1 N6 C59 -137.4(2) .
O2 Zr1 N6 C59 155.2(2) .
N3 Zr1 N6 C59 132.8(2) .
N1 Zr1 N6 C59 -72.8(2) .
P1 Zr1 N6 C59 -106.1(2) .
P2 Zr1 N6 C59 136.8(2) .
N5 Zr1 N6 C60 -157.6(2) .
O1 Zr1 N6 C60 36.0(2) .
O2 Zr1 N6 C60 -31.4(4) .
N3 Zr1 N6 C60 -53.8(2) .
N1 Zr1 N6 C60 100.6(2) .
P1 Zr1 N6 C60 67.3(2) .
P2 Zr1 N6 C60 -49.7(2) .
O3 P3 N7 C62 142.8(2) .
C77 P3 N7 C62 21.4(3) .
C83 P3 N7 C62 -101.9(2) .
Zr2 P3 N7 C62 150.2(2) .
O3 P3 N7 Zr2 -7.44(10) .
C77 P3 N7 Zr2 -128.81(12) .
C83 P3 N7 Zr2 107.92(11) .
N9 Zr2 N7 C62 132.2(2) .
N9 Zr2 N7 C62 25.9(2) 4_675
O3 Zr2 N7 C62 -64.6(2) 4_675
O3 Zr2 N7 C62 -142.4(2) .
N7 Zr2 N7 C62 -101.3(2) 4_675
P3 Zr2 N7 C62 -71.4(2) 4_675
P3 Zr2 N7 C62 -147.8(3) .
N9 Zr2 N7 P3 -80.01(11) .
N9 Zr2 N7 P3 173.67(10) 4_675
O3 Zr2 N7 P3 83.24(9) 4_675
O3 Zr2 N7 P3 5.38(7) .
N7 Zr2 N7 P3 46.49(7) 4_675
P3 Zr2 N7 P3 76.34(10) 4_675
N9 Zr2 N9 C90 25.4(2) 4_675
O3 Zr2 N9 C90 156.0(2) 4_675
O3 Zr2 N9 C90 -137.9(3) .
N7 Zr2 N9 C90 127.0(3) 4_675
N7 Zr2 N9 C90 -73.3(3) .
P3 Zr2 N9 C90 131.5(2) 4_675
P3 Zr2 N9 C90 -106.5(3) .
N9 Zr2 N9 C89 -158.3(3) 4_675
O3 Zr2 N9 C89 -27.7(4) 4_675
O3 Zr2 N9 C89 38.4(2) .
N7 Zr2 N9 C89 -56.8(2) 4_675
N7 Zr2 N9 C89 103.0(2) .
P3 Zr2 N9 C89 -52.2(3) 4_675
P3 Zr2 N9 C89 69.8(2) .
N1 P1 O1 Zr1 5.73(10) .
C17 P1 O1 Zr1 128.70(10) .
C23 P1 O1 Zr1 -114.44(10) .
N6 Zr1 O1 P1 96.49(10) .
N5 Zr1 O1 P1 -37.1(3) .
O2 Zr1 O1 P1 -101.05(8) .
N3 Zr1 O1 P1 -165.83(9) .
N1 Zr1 O1 P1 -4.29(8) .
P2 Zr1 O1 P1 -132.28(8) .
N3 P2 O2 Zr1 3.32(10) .
C45 P2 O2 Zr1 127.23(10) .
C51 P2 O2 Zr1 -116.92(11) .
N6 Zr1 O2 P2 -27.1(3) .
N5 Zr1 O2 P2 100.81(10) .
O1 Zr1 O2 P2 -95.82(8) .
N3 Zr1 O2 P2 -2.50(7) .
N1 Zr1 O2 P2 -159.98(8) .
P1 Zr1 O2 P2 -126.59(7) .
N7 P3 O3 Zr2 7.65(10) .
C77 P3 O3 Zr2 130.21(10) .
C83 P3 O3 Zr2 -112.09(10) .
N9 Zr2 O3 P3 94.88(11) .
N9 Zr2 O3 P3 -38.0(2) 4_675
O3 Zr2 O3 P3 -105.60(10) 4_675
N7 Zr2 O3 P3 -169.29(9) 4_675
N7 Zr2 O3 P3 -5.72(8) .
P3 Zr2 O3 P3 -135.82(7) 4_675
C6 C1 C2 C3 -3.9(4) .
C8 C1 C2 C3 179.1(2) .
C6 C1 C2 N1 172.1(2) .
C8 C1 C2 N1 -5.0(4) .
P1 N1 C2 C3 -78.2(3) .
Zr1 N1 C2 C3 58.3(3) .
P1 N1 C2 C1 105.8(3) .
Zr1 N1 C2 C1 -117.7(2) .
C1 C2 C3 C4 1.9(4) .
N1 C2 C3 C4 -174.1(3) .
C2 C3 C4 C5 0.2(5) .
C3 C4 C5 C6 -0.4(5) .
C4 C5 C6 C1 -1.6(5) .
C4 C5 C6 C7 177.4(3) .
C2 C1 C6 C5 3.7(4) .
C8 C1 C6 C5 -179.2(3) .
C2 C1 C6 C7 -175.3(3) .
C8 C1 C6 C7 1.8(4) .
C2 C1 C8 C9 -90.8(3) .
C6 C1 C8 C9 92.2(3) .
C2 C1 C8 C13 90.2(3) .
C6 C1 C8 C13 -86.8(3) .
C13 C8 C9 C10 -0.2(4) .
C1 C8 C9 C10 -179.2(2) .
C13 C8 C9 N2 -176.8(3) .
C1 C8 C9 N2 4.2(4) .
C16 N2 C9 C8 156.5(3) .
C15 N2 C9 C8 -74.0(4) .
C16 N2 C9 C10 -20.0(4) .
C15 N2 C9 C10 109.5(3) .
C8 C9 C10 C11 -2.6(5) .
N2 C9 C10 C11 174.0(3) .
C9 C10 C11 C12 2.8(5) .
C10 C11 C12 C13 -0.2(6) .
C11 C12 C13 C8 -2.6(5) .
C11 C12 C13 C14 178.2(3) .
C9 C8 C13 C12 2.7(4) .
C1 C8 C13 C12 -178.2(3) .
C9 C8 C13 C14 -178.1(3) .
C1 C8 C13 C14 1.0(4) .
O1 P1 C17 C18 -7.2(3) .
N1 P1 C17 C18 109.4(2) .
C23 P1 C17 C18 -123.7(3) .
Zr1 P1 C17 C18 49.2(3) .
O1 P1 C17 C22 176.4(3) .
N1 P1 C17 C22 -67.0(3) .
C23 P1 C17 C22 59.8(3) .
Zr1 P1 C17 C22 -127.2(3) .
C22 C17 C18 C19 -0.7(5) .
P1 C17 C18 C19 -177.2(3) .
C17 C18 C19 C20 -1.2(7) .
C18 C19 C20 C21 2.3(8) .
C19 C20 C21 C22 -1.4(9) .
C18 C17 C22 C21 1.6(6) .
P1 C17 C22 C21 178.1(4) .
C20 C21 C22 C17 -0.6(8) .
O1 P1 C23 C24 86.8(2) .
N1 P1 C23 C24 -26.3(3) .
C17 P1 C23 C24 -153.3(2) .
Zr1 P1 C23 C24 32.6(3) .
O1 P1 C23 C28 -83.9(2) .
N1 P1 C23 C28 163.0(2) .
C17 P1 C23 C28 36.0(3) .
Zr1 P1 C23 C28 -138.1(2) .
C28 C23 C24 C25 0.5(4) .
P1 C23 C24 C25 -170.4(2) .
C23 C24 C25 C26 -0.4(5) .
C24 C25 C26 C27 -0.7(6) .
C25 C26 C27 C28 1.6(7) .
C24 C23 C28 C27 0.4(5) .
P1 C23 C28 C27 171.1(3) .
C26 C27 C28 C23 -1.5(6) .
C34 C29 C30 C31 -6.5(4) .
C36 C29 C30 C31 174.2(2) .
C34 C29 C30 N3 167.3(2) .
C36 C29 C30 N3 -12.0(4) .
P2 N3 C30 C31 -74.9(3) .
Zr1 N3 C30 C31 60.2(3) .
P2 N3 C30 C29 111.3(2) .
Zr1 N3 C30 C29 -113.7(2) .
C29 C30 C31 C32 3.0(4) .
N3 C30 C31 C32 -171.0(2) .
C30 C31 C32 C33 1.9(5) .
C31 C32 C33 C34 -3.2(5) .
C32 C33 C34 C29 -0.4(5) .
C32 C33 C34 C35 -180.0(3) .
C30 C29 C34 C33 5.2(4) .
C36 C29 C34 C33 -175.5(3) .
C30 C29 C34 C35 -175.2(3) .
C36 C29 C34 C35 4.1(4) .
C30 C29 C36 C41 93.9(3) .
C34 C29 C36 C41 -85.4(3) .
C30 C29 C36 C37 -87.7(3) .
C34 C29 C36 C37 93.0(3) .
C41 C36 C37 C38 0.4(4) .
C29 C36 C37 C38 -178.0(2) .
C41 C36 C37 N4 -176.4(2) .
C29 C36 C37 N4 5.2(4) .
C43 N4 C37 C38 -20.2(4) .
C44 N4 C37 C38 109.9(3) .
C43 N4 C37 C36 156.5(3) .
C44 N4 C37 C36 -73.3(4) .
C36 C37 C38 C39 -1.7(4) .
N4 C37 C38 C39 175.1(3) .
C37 C38 C39 C40 1.3(5) .
C38 C39 C40 C41 0.4(5) .
C39 C40 C41 C36 -1.6(5) .
C39 C40 C41 C42 178.1(3) .
C37 C36 C41 C40 1.3(4) .
C29 C36 C41 C40 179.7(3) .
C37 C36 C41 C42 -178.5(3) .
C29 C36 C41 C42 0.0(4) .
O2 P2 C45 C50 2.0(3) .
N3 P2 C45 C50 119.5(2) .
C51 P2 C45 C50 -114.9(2) .
Zr1 P2 C45 C50 58.9(3) .
O2 P2 C45 C46 -178.5(2) .
N3 P2 C45 C46 -61.1(3) .
C51 P2 C45 C46 64.6(3) .
Zr1 P2 C45 C46 -121.6(2) .
C50 C45 C46 C47 -0.5(5) .
P2 C45 C46 C47 -179.9(3) .
C45 C46 C47 C48 0.9(6) .
C46 C47 C48 C49 -1.5(7) .
C47 C48 C49 C50 1.5(7) .
C46 C45 C50 C49 0.5(5) .
P2 C45 C50 C49 -180.0(3) .
C48 C49 C50 C45 -1.1(6) .
O2 P2 C51 C56 -88.8(2) .
N3 P2 C51 C56 157.5(2) .
C45 P2 C51 C56 31.2(3) .
Zr1 P2 C51 C56 -143.4(2) .
O2 P2 C51 C52 85.8(2) .
N3 P2 C51 C52 -27.9(3) .
C45 P2 C51 C52 -154.2(2) .
Zr1 P2 C51 C52 31.1(3) .
C56 C51 C52 C53 1.0(5) .
P2 C51 C52 C53 -173.6(2) .
C51 C52 C53 C54 -0.9(5) .
C52 C53 C54 C55 -0.5(6) .
C53 C54 C55 C56 1.6(7) .
C52 C51 C56 C55 0.1(5) .
P2 C51 C56 C55 174.6(3) .
C54 C55 C56 C51 -1.5(6) .
C66 C61 C62 C63 -3.7(5) .
C68 C61 C62 C63 176.9(3) .
C66 C61 C62 N7 170.4(3) .
C68 C61 C62 N7 -9.0(4) .
P3 N7 C62 C63 -78.0(3) .
Zr2 N7 C62 C63 60.6(3) .
P3 N7 C62 C61 107.9(3) .
Zr2 N7 C62 C61 -113.5(3) .
C61 C62 C63 C64 1.7(4) .
N7 C62 C63 C64 -172.6(3) .
C62 C63 C64 C65 1.4(5) .
C63 C64 C65 C66 -2.5(6) .
C64 C65 C66 C61 0.4(6) .
C64 C65 C66 C67 178.1(4) .
C62 C61 C66 C65 2.7(5) .
C68 C61 C66 C65 -177.9(3) .
C62 C61 C66 C67 -175.0(3) .
C68 C61 C66 C67 4.4(5) .
C62 C61 C68 C73 93.2(4) .
C66 C61 C68 C73 -86.1(4) .
C62 C61 C68 C69 -89.2(4) .
C66 C61 C68 C69 91.5(4) .
C73 C68 C69 C70 -0.2(4) .
C61 C68 C69 C70 -177.8(3) .
C73 C68 C69 N8 -176.6(3) .
C61 C68 C69 N8 5.8(4) .
C76 N8 C69 C70 112.5(4) .
C75 N8 C69 C70 -18.5(4) .
C76 N8 C69 C68 -71.2(4) .
C75 N8 C69 C68 157.8(3) .
C68 C69 C70 C71 -2.0(5) .
N8 C69 C70 C71 174.4(3) .
C69 C70 C71 C72 1.5(6) .
C70 C71 C72 C73 1.3(6) .
C71 C72 C73 C68 -3.5(5) .
C71 C72 C73 C74 178.1(4) .
C69 C68 C73 C72 2.9(5) .
C61 C68 C73 C72 -179.5(3) .
C69 C68 C73 C74 -178.7(3) .
C61 C68 C73 C74 -1.0(5) .
O3 P3 C77 C78 -15.7(3) .
N7 P3 C77 C78 100.6(3) .
C83 P3 C77 C78 -133.1(3) .
Zr2 P3 C77 C78 40.3(3) .
O3 P3 C77 C82 169.3(3) .
N7 P3 C77 C82 -74.4(3) .
C83 P3 C77 C82 51.9(3) .
Zr2 P3 C77 C82 -134.8(2) .
C82 C77 C78 C79 -0.8(5) .
P3 C77 C78 C79 -175.9(3) .
C77 C78 C79 C80 0.5(7) .
C78 C79 C80 C81 -0.3(7) .
C79 C80 C81 C82 0.4(7) .
C78 C77 C82 C81 0.9(5) .
P3 C77 C82 C81 175.9(3) .
C80 C81 C82 C77 -0.7(7) .
O3 P3 C83 C84 88.8(3) .
N7 P3 C83 C84 -24.2(3) .
C77 P3 C83 C84 -150.8(2) .
Zr2 P3 C83 C84 34.6(3) .
O3 P3 C83 C88 -81.7(3) .
N7 P3 C83 C88 165.3(2) .
C77 P3 C83 C88 38.7(3) .
Zr2 P3 C83 C88 -135.9(2) .
C88 C83 C84 C85 0.4(5) .
P3 C83 C84 C85 -170.4(2) .
C83 C84 C85 C86 0.1(5) .
C84 C85 C86 C87 -0.8(5) .
C85 C86 C87 C88 1.0(6) .
C84 C83 C88 C87 -0.2(5) .
P3 C83 C88 C87 170.3(3) .
C86 C87 C88 C83 -0.5(5) .
