# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1421827'
_audit_update_record             
;
2015-10-13 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            Binolphosphine
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H110 N8 O2 P2 Si6 Zr2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1532.59
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.843(2)
_cell_length_b                   12.324(2)
_cell_length_c                   18.699(3)
_cell_angle_alpha                77.714(2)
_cell_angle_beta                 81.478(2)
_cell_angle_gamma                71.588(2)
_cell_volume                     2307.7(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8388
_cell_measurement_theta_min      2.1943
_cell_measurement_theta_max      26.3039
_cell_measurement_temperature    128.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      128.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            16718
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         21.89
_diffrn_reflns_theta_full        21.89
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          SQUEEZE

_reflns_number_total             10948
_reflns_number_gt                9213
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1327
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         10948
_refine_ls_number_parameters     837
_refine_ls_number_restraints     3
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0768P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3984 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(4)

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'
Si Si 0.0817 0.0704 '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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr2 0.08660(8) 0.59370(7) 0.73208(5) 0.0263(3) Uani d . . . 1 . .
P P2 0.1576(4) 0.3754(3) 0.6987(2) 0.0325(10) Uani d . . . 1 . .
Si Si5 0.4104(4) 0.5810(4) 0.7210(2) 0.0372(11) Uani d . . . 1 . .
Si Si6 -0.0707(4) 0.6613(4) 0.5747(2) 0.0417(11) Uani d . . . 1 . .
N N8 0.0207(12) 0.8040(12) 0.7398(6) 0.042(3) Uani d . . . 1 . .
N N7 0.0305(10) 0.6860(10) 0.6282(6) 0.026(3) Uani d . . . 1 . .
N N6 0.2485(11) 0.6272(10) 0.7585(6) 0.030(3) Uani d . . . 1 . .
N N5 -0.0661(10) 0.6221(10) 0.8130(6) 0.031(3) Uani d . . . 1 . .
C C65 0.1829(12) 0.1580(11) 0.7945(7) 0.025(3) Uani d . . . 1 . .
C C56 0.1011(14) 0.2661(12) 0.7681(7) 0.028(3) Uani d . . . 1 . .
C C59 -0.0034(13) 0.1067(12) 0.8718(7) 0.027(3) Uani d . . . 1 . .
O O2 0.2840(11) 0.0602(10) 0.6715(6) 0.054(3) Uani d . . . 1 . .
C C57 -0.0322(14) 0.2910(14) 0.7904(8) 0.039(4) Uani d . . . 1 . .
H H57A -0.089 0.3631 0.7692 0.047 Uiso calc U . R 1 . .
C C44 -0.0915(14) 0.8255(14) 0.7975(9) 0.048(5) Uani d . . . 1 . .
H H44A -0.1513 0.9047 0.7844 0.057 Uiso calc U . R 1 . .
H H44B -0.0589 0.8192 0.8454 0.057 Uiso calc U . R 1 . .
C C74 0.3719(11) 0.1878(11) 0.8813(7) 0.030(3) Uani d . . . 1 . .
H H74A 0.2814 0.2074 0.897 0.035 Uiso calc U . R 1 . .
C C64 0.1327(12) 0.0815(12) 0.8500(7) 0.025(3) Uani d . . . 1 . .
C C41 -0.1635(14) 0.7366(13) 0.8032(8) 0.040(4) Uani d . . . 1 . .
H H41A -0.2303 0.7423 0.8456 0.048 Uiso calc U . R 1 . .
H H41B -0.2073 0.7497 0.758 0.048 Uiso calc U . R 1 . .
C C43 0.0603(14) 0.7990(13) 0.6094(8) 0.037(4) Uani d . . . 1 . .
H H43A 0.0352 0.8383 0.5595 0.044 Uiso calc U . R 1 . .
H H43B 0.155 0.786 0.6101 0.044 Uiso calc U . R 1 . .
C C46 -0.0165(15) 0.8755(14) 0.6660(7) 0.041(4) Uani d . . . 1 . .
H H46A 0.0075 0.9486 0.6576 0.049 Uiso calc U . R 1 . .
H H46B -0.1116 0.8949 0.6628 0.049 Uiso calc U . R 1 . .
C C58 -0.0848(14) 0.2168(14) 0.8410(8) 0.040(4) Uani d . . . 1 . .
H H58A -0.1757 0.2388 0.8557 0.048 Uiso calc U . R 1 . .
C C47 0.0954(14) 0.4288(14) 0.9062(8) 0.041(4) Uani d . . . 1 . .
H H47A 0.1027 0.3836 0.9561 0.062 Uiso calc U . R 1 . .
H H47B 0.0983 0.3778 0.8719 0.062 Uiso calc U . R 1 . .
H H47C 0.168 0.4625 0.8923 0.062 Uiso calc U . R 1 . .
C C66 0.3286(12) 0.1239(11) 0.7725(7) 0.026(3) Uani d . . . 1 . .
C C45 0.1348(15) 0.8296(13) 0.7603(9) 0.043(4) Uani d . . . 1 . .
H H45A 0.105 0.8917 0.7903 0.052 Uiso calc U . R 1 . .
H H45B 0.1866 0.856 0.7156 0.052 Uiso calc U . R 1 . .
C C63 0.2189(13) -0.0311(11) 0.8855(7) 0.033(3) Uani d . . . 1 . .
H H63A 0.3101 -0.0537 0.8717 0.04 Uiso calc U . R 1 . .
C C60 -0.0485(14) 0.0257(15) 0.9267(8) 0.045(4) Uani d . . . 1 . .
H H60A -0.1391 0.044 0.9422 0.053 Uiso calc U . R 1 . .
C C48 -0.0666(14) 0.6419(13) 0.9706(7) 0.038(4) Uani d . . . 1 . .
H H48A -0.0628 0.5961 1.0204 0.057 Uiso calc U . R 1 . .
H H48B 0.0077 0.6736 0.9587 0.057 Uiso calc U . R 1 . .
H H48C -0.1481 0.7057 0.9679 0.057 Uiso calc U . R 1 . .
C C75 0.4159(12) 0.1406(11) 0.8148(7) 0.027(3) Uani d . . . 1 . .
C C67 0.3769(16) 0.0792(14) 0.7095(9) 0.048(4) Uani d . . . 1 . .
C C72 0.5922(11) 0.1741(9) 0.8982(6) 0.040(3) Uani d . . . 1 . .
H H72A 0.6517 0.185 0.9266 0.048 Uiso calc U . R 1 . .
C C62 0.1636(16) -0.1017(13) 0.9386(8) 0.044(4) Uani d . . . 1 . .
H H62A 0.2196 -0.1713 0.9631 0.053 Uiso calc U . R 1 . .
Si Si4 -0.0598(4) 0.5457(4) 0.9029(2) 0.0309(10) Uani d . . . 1 . .
C C54 -0.1542(16) 0.5533(14) 0.6259(9) 0.052(4) Uani d . . . 1 . .
H H54A -0.2108 0.5415 0.5938 0.078 Uiso calc U . R 1 . .
H H54B -0.0888 0.4794 0.6418 0.078 Uiso calc U . R 1 . .
H H54C -0.2069 0.5822 0.669 0.078 Uiso calc U . R 1 . .
C C71 0.6376(11) 0.1295(9) 0.8357(6) 0.038(3) Uani d . . . 1 . .
H H71A 0.7284 0.1112 0.8206 0.046 Uiso calc U . R 1 . .
C C73 0.4535(11) 0.2053(9) 0.9223(6) 0.030(3) Uani d . . . 1 . .
H H73A 0.4216 0.2373 0.9658 0.036 Uiso calc U . R 1 . .
C C70 0.5535(15) 0.1099(13) 0.7926(8) 0.045(4) Uani d . . . 1 . .
C C61 0.0326(14) -0.0774(12) 0.9582(8) 0.036(4) Uani d . . . 1 . .
H H61A -0.0014 -0.1312 0.9931 0.043 Uiso calc U . R 1 . .
C C53 -0.2032(18) 0.7956(15) 0.5492(9) 0.070(5) Uani d . . . 1 . .
H H53A -0.2604 0.7809 0.5188 0.104 Uiso calc U . R 1 . .
H H53B -0.2539 0.8209 0.5938 0.104 Uiso calc U . R 1 . .
H H53C -0.1659 0.8565 0.5215 0.104 Uiso calc U . R 1 . .
C C50 0.4230(17) 0.518(2) 0.6382(10) 0.075(6) Uani d . . . 1 . .
H H50A 0.5147 0.4931 0.6188 0.113 Uiso calc U . R 1 . .
H H50B 0.3892 0.4506 0.6509 0.113 Uiso calc U . R 1 . .
H H50C 0.372 0.5762 0.6009 0.113 Uiso calc U . R 1 . .
C C51 0.5173(18) 0.469(2) 0.7906(10) 0.084(7) Uani d . . . 1 . .
H H51A 0.6071 0.4446 0.7683 0.126 Uiso calc U . R 1 . .
H H51B 0.5156 0.503 0.8337 0.126 Uiso calc U . R 1 . .
H H51C 0.4844 0.4013 0.8057 0.126 Uiso calc U . R 1 . .
C C55 0.0276(18) 0.6018(16) 0.4952(8) 0.067(5) Uani d . . . 1 . .
H H55A -0.0293 0.5875 0.4644 0.1 Uiso calc U . R 1 . .
H H55B 0.0715 0.6575 0.4664 0.1 Uiso calc U . R 1 . .
H H55C 0.0931 0.5286 0.5124 0.1 Uiso calc U . R 1 . .
Zr Zr1 0.34894(8) 0.82100(7) 0.23657(5) 0.0249(3) Uani d . . . 1 . .
Si Si3 0.5214(4) 0.8582(4) 0.0729(2) 0.0332(10) Uani d . . . 1 . .
P P1 0.2840(4) 1.0409(3) 0.2670(2) 0.0336(10) Uani d . . . 1 . .
Si Si2 0.4832(4) 0.7565(4) 0.3993(2) 0.0332(10) Uani d . . . 1 . .
Si Si1 0.0243(4) 0.8436(4) 0.2477(3) 0.0430(12) Uani d . . . 1 . .
N N4 0.4031(11) 0.6073(9) 0.2301(6) 0.032(3) Uani d . . . 1 . .
N N2 0.3889(11) 0.7326(10) 0.3393(6) 0.035(3) Uani d . . . 1 . .
N N1 0.1824(12) 0.8014(11) 0.2083(7) 0.037(3) Uani d . . . 1 . .
N N3 0.5120(10) 0.7864(10) 0.1626(6) 0.032(3) Uani d . . . 1 . .
O O1 0.1185(7) 1.2169(7) 0.0691(4) 0.034(2) Uani d . . . 1 . .
C C34 0.1326(16) 1.3544(13) 0.2866(7) 0.039(4) Uani d . . . 1 . .
H H34A 0.2247 1.3378 0.278 0.047 Uiso calc U . R 1 . .
C C6 0.5207(16) 0.5814(13) 0.1786(8) 0.042(4) Uani d . . . 1 . .
H H6A 0.4952 0.5903 0.1285 0.05 Uiso calc U . R 1 . .
H H6B 0.5744 0.5001 0.1932 0.05 Uiso calc U . R 1 . .
C C25 0.2718(13) 1.2474(13) 0.1612(7) 0.032(4) Uani d . . . 1 . .
C C16 0.3476(12) 1.1418(12) 0.1998(8) 0.030(4) Uani d . . . 1 . .
C C19 0.4706(14) 1.2955(13) 0.1003(8) 0.035(4) Uani d . . . 1 . .
C C23 0.2597(13) 1.4291(12) 0.0710(7) 0.033(3) Uani d . . . 1 . .
H H23A 0.1672 1.4497 0.0787 0.039 Uiso calc U . R 1 . .
C C3 0.5992(13) 0.6629(13) 0.1786(8) 0.034(4) Uani d . . . 1 . .
H H3A 0.6336 0.6479 0.2271 0.041 Uiso calc U . R 1 . .
H H3B 0.674 0.6503 0.1408 0.041 Uiso calc U . R 1 . .
C C5 0.4268(17) 0.5478(13) 0.3052(9) 0.052(5) Uani d . . . 1 . .
H H5A 0.5211 0.526 0.3114 0.062 Uiso calc U . R 1 . .
H H5B 0.4005 0.4757 0.315 0.062 Uiso calc U . R 1 . .
C C29 -0.1438(14) 1.3328(14) 0.2039(9) 0.049(5) Uani d . . . 1 . .
H H29A -0.2357 1.3481 0.2137 0.059 Uiso calc U . R 1 . .
C C26 0.1258(12) 1.2813(11) 0.1756(7) 0.028(3) Uani d . . . 1 . .
C C24 0.3343(13) 1.3280(12) 0.1105(7) 0.029(3) Uani d . . . 1 . .
C C17 0.4857(12) 1.1178(13) 0.1870(7) 0.029(3) Uani d . . . 1 . .
H H17A 0.5395 1.0475 0.2123 0.035 Uiso calc U . R 1 . .
C C4 0.2866(15) 0.5942(15) 0.2055(8) 0.045(4) Uani d . . . 1 . .
H H4A 0.2294 0.5708 0.2485 0.054 Uiso calc U . R 1 . .
H H4B 0.3125 0.5334 0.1745 0.054 Uiso calc U . R 1 . .
C C1 0.2154(17) 0.7078(15) 0.1625(9) 0.049(4) Uani d . . . 1 . .
H H1A 0.1343 0.7019 0.1475 0.058 Uiso calc U . R 1 . .
H H1B 0.2705 0.7278 0.1175 0.058 Uiso calc U . R 1 . .
C C18 0.5438(14) 1.1921(12) 0.1397(8) 0.035(4) Uani d . . . 1 . .
H H18A 0.6364 1.1724 0.1336 0.042 Uiso calc U . R 1 . .
C C27 0.0517(12) 1.2618(11) 0.1289(7) 0.029(3) Uani d . . . 1 . .
C C15 0.3634(13) 0.9793(12) 0.0606(7) 0.034(4) Uani d . . . 1 . .
H H15A 0.3647 1.0224 0.0102 0.052 Uiso calc U . R 1 . .
H H15B 0.2901 0.9462 0.0703 0.052 Uiso calc U . R 1 . .
H H15C 0.3534 1.0319 0.0951 0.052 Uiso calc U . R 1 . .
C C2 0.3512(16) 0.6245(14) 0.3588(8) 0.046(4) Uani d . . . 1 . .
H H2A 0.2563 0.6417 0.3558 0.055 Uiso calc U . R 1 . .
H H2B 0.3718 0.5859 0.4095 0.055 Uiso calc U . R 1 . .
C C11 0.5793(14) 0.8544(16) 0.3478(8) 0.053(5) Uani d . . . 1 . .
H H11A 0.6322 0.8679 0.3813 0.08 Uiso calc U . R 1 . .
H H11B 0.6366 0.8182 0.3083 0.08 Uiso calc U . R 1 . .
H H11C 0.5197 0.9287 0.3267 0.08 Uiso calc U . R 1 . .
C C35 0.0649(14) 1.3327(12) 0.2396(8) 0.031(3) Uani d . . . 1 . .
C C20 0.5280(14) 1.3752(12) 0.0477(8) 0.037(4) Uani d . . . 1 . .
H H20A 0.6202 1.3588 0.0411 0.044 Uiso calc U . R 1 . .
C C9 -0.0488(16) 0.7231(14) 0.2691(11) 0.065(5) Uani d . . . 1 . .
H H9A -0.1383 0.7502 0.2913 0.097 Uiso calc U . R 1 . .
H H9B -0.05 0.6957 0.2238 0.097 Uiso calc U . R 1 . .
H H9C 0.0028 0.6593 0.3035 0.097 Uiso calc U . R 1 . .
C C13 0.5369(14) 0.7625(14) 0.0036(8) 0.044(4) Uani d . . . 1 . .
H H13A 0.5418 0.8076 -0.0461 0.066 Uiso calc U . R 1 . .
H H13B 0.6162 0.6967 0.0099 0.066 Uiso calc U . R 1 . .
H H13C 0.4606 0.7336 0.011 0.066 Uiso calc U . R 1 . .
C C8 0.0314(14) 0.8916(14) 0.3346(9) 0.050(4) Uani d . . . 1 . .
H H8A -0.0569 0.9163 0.3588 0.075 Uiso calc U . R 1 . .
H H8B 0.0861 0.8269 0.3672 0.075 Uiso calc U . R 1 . .
H H8C 0.0688 0.9567 0.3234 0.075 Uiso calc U . R 1 . .
C C22 0.3185(15) 1.5002(14) 0.0204(8) 0.042(4) Uani d . . . 1 . .
H H22A 0.2662 1.5698 -0.0065 0.051 Uiso calc U . R 1 . .
C C14 0.6680(14) 0.9133(14) 0.0528(9) 0.049(4) Uani d . . . 1 . .
H H14A 0.6716 0.9537 0.0017 0.073 Uiso calc U . R 1 . .
H H14B 0.6617 0.9671 0.0858 0.073 Uiso calc U . R 1 . .
H H14C 0.7473 0.8477 0.0603 0.073 Uiso calc U . R 1 . .
C C30 -0.0769(14) 1.3576(12) 0.2506(7) 0.044(4) Uani d . . . 1 . .
C C10 0.6059(16) 0.6160(14) 0.4404(8) 0.053(4) Uani d . . . 1 . .
H H10A 0.6566 0.6329 0.4735 0.079 Uiso calc U . R 1 . .
H H10B 0.5592 0.5616 0.4679 0.079 Uiso calc U . R 1 . .
H H10C 0.6647 0.5812 0.4008 0.079 Uiso calc U . R 1 . .
C C28 -0.0852(13) 1.2873(11) 0.1441(8) 0.040(4) Uani d . . . 1 . .
H H28A -0.1356 1.2722 0.112 0.048 Uiso calc U . R 1 . .
C C21 0.4536(14) 1.4715(13) 0.0080(7) 0.040(4) Uani d . . . 1 . .
H H21A 0.4932 1.5197 -0.0283 0.048 Uiso calc U . R 1 . .
C C7 -0.0838(16) 0.9616(17) 0.1897(10) 0.068(5) Uani d . . . 1 . .
H H7A -0.1717 0.9815 0.215 0.102 Uiso calc U . R 1 . .
H H7B -0.0514 1.0296 0.1793 0.102 Uiso calc U . R 1 . .
H H7C -0.0867 0.9374 0.1435 0.102 Uiso calc U . R 1 . .
C C31 -0.1365(13) 1.4057(10) 0.3173(8) 0.057(4) Uani d . . . 1 . .
H H31A -0.2281 1.4214 0.3287 0.068 Uiso calc U . R 1 . .
C C32 -0.0653(14) 1.4286(10) 0.3632(7) 0.055(3) Uani d . . . 1 . .
H H32A -0.1074 1.4627 0.4048 0.066 Uiso calc U . R 1 . .
C C49 -0.2045(14) 0.4905(16) 0.9306(9) 0.055(5) Uani d . . . 1 . .
H H49A -0.2 0.4478 0.9812 0.083 Uiso calc U . R 1 . .
H H49B -0.2844 0.5562 0.9274 0.083 Uiso calc U . R 1 . .
H H49C -0.2053 0.4387 0.8976 0.083 Uiso calc U . R 1 . .
C C76 0.3195(19) 0.0289(17) 0.6021(8) 0.073(6) Uani d . . . 1 . .
H H76A 0.2441 0.0193 0.5839 0.11 Uiso calc U . R 1 . .
H H76B 0.3492 0.0898 0.5682 0.11 Uiso calc U . R 1 . .
H H76C 0.3902 -0.0444 0.6056 0.11 Uiso calc U . R 1 . .
C C33 0.0659(15) 1.4023(12) 0.3492(8) 0.052(4) Uani d . . . 1 . .
H H33A 0.1151 1.4164 0.3824 0.062 Uiso calc U . R 1 . .
C C36 0.0538(12) 1.1743(11) 0.0241(7) 0.043(3) Uani d . . . 1 . .
H H36A 0.1154 1.1452 -0.0164 0.065 Uiso calc U . R 1 . .
H H36B 0.0223 1.1111 0.0539 0.065 Uiso calc U . R 1 . .
H H36C -0.0201 1.2375 0.0041 0.065 Uiso calc U . R 1 . .
C C68 0.5074(16) 0.0536(12) 0.6860(7) 0.044(4) Uani d . . . 1 . .
H H68A 0.5374 0.0258 0.641 0.053 Uiso calc U . R 1 . .
C C42 0.2194(14) 0.7154(13) 0.8051(8) 0.035(4) Uani d . . . 1 . .
H H42A 0.3009 0.726 0.8161 0.042 Uiso calc U . R 1 . .
H H42B 0.1707 0.6923 0.852 0.042 Uiso calc U . R 1 . .
C C52 0.4758(16) 0.7129(17) 0.6887(11) 0.071(6) Uani d . . . 1 . .
H H52A 0.5663 0.6872 0.6677 0.107 Uiso calc U . R 1 . .
H H52B 0.4222 0.7685 0.6513 0.107 Uiso calc U . R 1 . .
H H52C 0.4721 0.7503 0.7306 0.107 Uiso calc U . R 1 . .
C C69 0.5935(15) 0.0675(13) 0.7261(8) 0.054(4) Uani d . . . 1 . .
H H69A 0.6834 0.0482 0.7089 0.065 Uiso calc U . R 1 . .
C C12 0.3752(19) 0.824(2) 0.4793(10) 0.086(7) Uani d . . . 1 . .
H H12A 0.4302 0.8364 0.5121 0.129 Uiso calc U . R 1 . .
H H12B 0.314 0.8984 0.46 0.129 Uiso calc U . R 1 . .
H H12C 0.3264 0.7712 0.5068 0.129 Uiso calc U . R 1 . .
H H1 0.130(8) 1.094(7) 0.245(4) 0.01(2) Uiso d . . . 1 . .
H H2 0.264(11) 0.347(9) 0.698(6) 0.04(3) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr2 N5 . 2.066(11) ?
Zr2 N6 . 2.073(11) ?
Zr2 N7 . 2.100(10) ?
Zr2 N8 . 2.492(14) ?
Zr2 P2 . 2.737(4) ?
P2 C56 . 1.847(14) ?
P2 H2 . 1.10(11) ?
Si5 N6 . 1.752(12) ?
Si5 C50 . 1.846(19) ?
Si5 C51 . 1.902(18) ?
Si5 C52 . 1.921(18) ?
Si6 N7 . 1.722(12) ?
Si6 C53 . 1.843(17) ?
Si6 C55 . 1.840(15) ?
Si6 C54 . 1.863(16) ?
N8 C45 . 1.489(19) ?
N8 C44 . 1.498(18) ?
N8 C46 . 1.504(18) ?
N7 C43 . 1.487(18) ?
N6 C42 . 1.464(18) ?
N5 C41 . 1.464(18) ?
N5 Si4 . 1.744(12) ?
C65 C56 . 1.382(18) ?
C65 C64 . 1.415(18) ?
C65 C66 . 1.518(18) ?
C56 C57 . 1.398(19) ?
C59 C58 . 1.42(2) ?
C59 C60 . 1.42(2) ?
C59 C64 . 1.424(18) ?
O2 C76 . 1.397(17) ?
O2 C67 . 1.416(19) ?
C57 C58 . 1.36(2) ?
C57 H57A . 0.95 ?
C44 C41 . 1.51(2) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C74 C73 . 1.345(16) ?
C74 C75 . 1.439(16) ?
C74 H74A . 0.95 ?
C64 C63 . 1.487(18) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C43 C46 . 1.54(2) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C46 H46A . 0.99 ?
C46 H46B . 0.99 ?
C58 H58A . 0.95 ?
C47 Si4 . 1.837(15) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C66 C67 . 1.369(19) ?
C66 C75 . 1.406(18) ?
C45 C42 . 1.56(2) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C63 C62 . 1.37(2) ?
C63 H63A . 0.95 ?
C60 C61 . 1.37(2) ?
C60 H60A . 0.95 ?
C48 Si4 . 1.889(15) ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C75 C70 . 1.438(19) ?
C67 C68 . 1.37(2) ?
C72 C71 . 1.357(15) ?
C72 C73 . 1.456(15) ?
C72 H72A . 0.95 ?
C62 C61 . 1.365(19) ?
C62 H62A . 0.95 ?
Si4 C49 . 1.865(17) ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C71 C70 . 1.407(19) ?
C71 H71A . 0.95 ?
C73 H73A . 0.95 ?
C70 C69 . 1.41(2) ?
C61 H61A . 0.95 ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
Zr1 N2 . 2.031(11) ?
Zr1 N1 . 2.053(13) ?
Zr1 N3 . 2.067(11) ?
Zr1 N4 . 2.537(11) ?
Zr1 P1 . 2.738(4) ?
Si3 N3 . 1.726(12) ?
Si3 C14 . 1.878(14) ?
Si3 C13 . 1.887(15) ?
Si3 C15 . 1.889(14) ?
P1 C16 . 1.794(15) ?
P1 H1 . 1.67(8) ?
Si2 N2 . 1.749(12) ?
Si2 C11 . 1.863(16) ?
Si2 C10 . 1.908(16) ?
Si2 C12 . 1.923(16) ?
Si1 N1 . 1.725(12) ?
Si1 C7 . 1.815(17) ?
Si1 C9 . 1.841(18) ?
Si1 C8 . 1.863(17) ?
N4 C5 . 1.458(18) ?
N4 C6 . 1.472(19) ?
N4 C4 . 1.471(18) ?
N2 C2 . 1.47(2) ?
N1 C1 . 1.50(2) ?
N3 C3 . 1.511(18) ?
O1 C27 . 1.361(15) ?
O1 C36 . 1.439(14) ?
C34 C35 . 1.34(2) ?
C34 C33 . 1.42(2) ?
C34 H34A . 0.95 ?
C6 C3 . 1.51(2) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C25 C16 . 1.41(2) ?
C25 C24 . 1.476(19) ?
C25 C26 . 1.503(18) ?
C16 C17 . 1.426(18) ?
C19 C18 . 1.39(2) ?
C19 C24 . 1.399(19) ?
C19 C20 . 1.453(19) ?
C23 C22 . 1.375(19) ?
C23 C24 . 1.379(19) ?
C23 H23A . 0.95 ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C5 C2 . 1.50(2) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C29 C28 . 1.34(2) ?
C29 C30 . 1.35(2) ?
C29 H29A . 0.95 ?
C26 C27 . 1.372(19) ?
C26 C35 . 1.447(19) ?
C17 C18 . 1.369(19) ?
C17 H17A . 0.95 ?
C4 C1 . 1.49(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C18 H18A . 0.95 ?
C27 C28 . 1.415(17) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C35 C30 . 1.46(2) ?
C20 C21 . 1.34(2) ?
C20 H20A . 0.95 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C22 C21 . 1.389(19) ?
C22 H22A . 0.95 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C30 C31 . 1.468(18) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C28 H28A . 0.95 ?
C21 H21A . 0.95 ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C31 C32 . 1.361(19) ?
C31 H31A . 0.95 ?
C32 C33 . 1.354(19) ?
C32 H32A . 0.95 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C76 H76A . 0.98 ?
C76 H76B . 0.98 ?
C76 H76C . 0.98 ?
C33 H33A . 0.95 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C68 C69 . 1.35(2) ?
C68 H68A . 0.95 ?
C42 H42A . 0.99 ?
C42 H42B . 0.99 ?
C52 H52A . 0.98 ?
C52 H52B . 0.98 ?
C52 H52C . 0.98 ?
C69 H69A . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Zr2 N6 . . 111.9(4) ?
N5 Zr2 N7 . . 112.1(4) ?
N6 Zr2 N7 . . 111.7(4) ?
N5 Zr2 N8 . . 72.8(4) ?
N6 Zr2 N8 . . 73.1(4) ?
N7 Zr2 N8 . . 73.3(4) ?
N5 Zr2 P2 . . 113.5(3) ?
N6 Zr2 P2 . . 109.6(3) ?
N7 Zr2 P2 . . 97.2(3) ?
N8 Zr2 P2 . . 170.3(3) ?
C56 P2 Zr2 . . 115.5(4) ?
C56 P2 H2 . . 106.(5) ?
Zr2 P2 H2 . . 104.(6) ?
N6 Si5 C50 . . 111.8(7) ?
N6 Si5 C51 . . 111.1(7) ?
C50 Si5 C51 . . 108.7(10) ?
N6 Si5 C52 . . 109.4(7) ?
C50 Si5 C52 . . 105.5(10) ?
C51 Si5 C52 . . 110.2(10) ?
N7 Si6 C53 . . 110.0(7) ?
N7 Si6 C55 . . 108.9(7) ?
C53 Si6 C55 . . 113.6(8) ?
N7 Si6 C54 . . 111.8(7) ?
C53 Si6 C54 . . 105.1(8) ?
C55 Si6 C54 . . 107.4(8) ?
C45 N8 C44 . . 111.1(12) ?
C45 N8 C46 . . 109.4(12) ?
C44 N8 C46 . . 111.6(12) ?
C45 N8 Zr2 . . 107.9(8) ?
C44 N8 Zr2 . . 107.4(9) ?
C46 N8 Zr2 . . 109.4(9) ?
C43 N7 Si6 . . 118.1(9) ?
C43 N7 Zr2 . . 112.6(8) ?
Si6 N7 Zr2 . . 127.9(7) ?
C42 N6 Si5 . . 116.2(9) ?
C42 N6 Zr2 . . 114.9(8) ?
Si5 N6 Zr2 . . 128.0(6) ?
C41 N5 Si4 . . 115.2(9) ?
C41 N5 Zr2 . . 116.7(10) ?
Si4 N5 Zr2 . . 124.2(6) ?
C56 C65 C64 . . 119.2(12) ?
C56 C65 C66 . . 121.9(12) ?
C64 C65 C66 . . 118.4(11) ?
C65 C56 C57 . . 118.7(13) ?
C65 C56 P2 . . 123.0(11) ?
C57 C56 P2 . . 118.2(11) ?
C58 C59 C60 . . 123.8(13) ?
C58 C59 C64 . . 117.2(13) ?
C60 C59 C64 . . 118.8(12) ?
C76 O2 C67 . . 120.2(13) ?
C58 C57 C56 . . 123.2(15) ?
C58 C57 H57A . . 118.4 ?
C56 C57 H57A . . 118.4 ?
N8 C44 C41 . . 109.1(13) ?
N8 C44 H44A . . 109.9 ?
C41 C44 H44A . . 109.8 ?
N8 C44 H44B . . 109.8 ?
C41 C44 H44B . . 109.9 ?
H44A C44 H44B . . 108.3 ?
C73 C74 C75 . . 122.8(11) ?
C73 C74 H74A . . 118.6 ?
C75 C74 H74A . . 118.6 ?
C65 C64 C59 . . 121.3(12) ?
C65 C64 C63 . . 121.5(11) ?
C59 C64 C63 . . 117.1(12) ?
N5 C41 C44 . . 106.9(12) ?
N5 C41 H41A . . 110.3 ?
C44 C41 H41A . . 110.3 ?
N5 C41 H41B . . 110.4 ?
C44 C41 H41B . . 110.3 ?
H41A C41 H41B . . 108.6 ?
N7 C43 C46 . . 108.8(11) ?
N7 C43 H43A . . 109.9 ?
C46 C43 H43A . . 109.9 ?
N7 C43 H43B . . 109.9 ?
C46 C43 H43B . . 109.9 ?
H43A C43 H43B . . 108.3 ?
N8 C46 C43 . . 105.5(12) ?
N8 C46 H46A . . 110.7 ?
C43 C46 H46A . . 110.7 ?
N8 C46 H46B . . 110.6 ?
C43 C46 H46B . . 110.6 ?
H46A C46 H46B . . 108.8 ?
C57 C58 C59 . . 119.8(14) ?
C57 C58 H58A . . 120.1 ?
C59 C58 H58A . . 120.1 ?
Si4 C47 H47A . . 109.5 ?
Si4 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
Si4 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C67 C66 C75 . . 118.8(13) ?
C67 C66 C65 . . 120.2(12) ?
C75 C66 C65 . . 121.0(11) ?
N8 C45 C42 . . 107.5(12) ?
N8 C45 H45A . . 110.2 ?
C42 C45 H45A . . 110.2 ?
N8 C45 H45B . . 110.2 ?
C42 C45 H45B . . 110.2 ?
H45A C45 H45B . . 108.5 ?
C62 C63 C64 . . 118.5(12) ?
C62 C63 H63A . . 120.8 ?
C64 C63 H63A . . 120.8 ?
C61 C60 C59 . . 122.8(13) ?
C61 C60 H60A . . 118.6 ?
C59 C60 H60A . . 118.6 ?
Si4 C48 H48A . . 109.5 ?
Si4 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
Si4 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C66 C75 C70 . . 120.5(12) ?
C66 C75 C74 . . 121.8(11) ?
C70 C75 C74 . . 117.8(12) ?
C66 C67 C68 . . 121.6(16) ?
C66 C67 O2 . . 115.6(14) ?
C68 C67 O2 . . 122.9(15) ?
C71 C72 C73 . . 120.9(10) ?
C71 C72 H72A . . 119.6 ?
C73 C72 H72A . . 119.6 ?
C61 C62 C63 . . 123.7(14) ?
C61 C62 H62A . . 118.1 ?
C63 C62 H62A . . 118.1 ?
N5 Si4 C47 . . 107.0(6) ?
N5 Si4 C49 . . 110.2(7) ?
C47 Si4 C49 . . 112.8(8) ?
N5 Si4 C48 . . 111.8(6) ?
C47 Si4 C48 . . 109.3(7) ?
C49 Si4 C48 . . 105.8(7) ?
Si6 C54 H54A . . 109.5 ?
Si6 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
Si6 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C72 C71 C70 . . 121.5(11) ?
C72 C71 H71A . . 119.2 ?
C70 C71 H71A . . 119.2 ?
C74 C73 C72 . . 118.2(11) ?
C74 C73 H73A . . 120.9 ?
C72 C73 H73A . . 120.9 ?
C69 C70 C71 . . 124.4(14) ?
C69 C70 C75 . . 116.6(14) ?
C71 C70 C75 . . 118.9(12) ?
C60 C61 C62 . . 118.8(15) ?
C60 C61 H61A . . 120.6 ?
C62 C61 H61A . . 120.6 ?
Si6 C53 H53A . . 109.5 ?
Si6 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
Si6 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
Si5 C50 H50A . . 109.5 ?
Si5 C50 H50B . . 109.4 ?
H50A C50 H50B . . 109.5 ?
Si5 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
Si5 C51 H51A . . 109.5 ?
Si5 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
Si5 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
Si6 C55 H55A . . 109.5 ?
Si6 C55 H55B . . 109.4 ?
H55A C55 H55B . . 109.5 ?
Si6 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
N2 Zr1 N1 . . 110.7(5) ?
N2 Zr1 N3 . . 111.5(5) ?
N1 Zr1 N3 . . 116.6(5) ?
N2 Zr1 N4 . . 73.8(4) ?
N1 Zr1 N4 . . 74.6(4) ?
N3 Zr1 N4 . . 74.4(4) ?
N2 Zr1 P1 . . 97.6(4) ?
N1 Zr1 P1 . . 106.6(4) ?
N3 Zr1 P1 . . 112.2(4) ?
N4 Zr1 P1 . . 170.9(3) ?
N3 Si3 C14 . . 110.7(7) ?
N3 Si3 C13 . . 113.0(7) ?
C14 Si3 C13 . . 106.5(7) ?
N3 Si3 C15 . . 106.9(6) ?
C14 Si3 C15 . . 112.5(7) ?
C13 Si3 C15 . . 107.4(7) ?
C16 P1 Zr1 . . 115.3(5) ?
C16 P1 H1 . . 97.(3) ?
Zr1 P1 H1 . . 101.(3) ?
N2 Si2 C11 . . 109.4(6) ?
N2 Si2 C10 . . 112.0(7) ?
C11 Si2 C10 . . 106.8(7) ?
N2 Si2 C12 . . 111.0(8) ?
C11 Si2 C12 . . 109.9(10) ?
C10 Si2 C12 . . 107.6(8) ?
N1 Si1 C7 . . 113.4(7) ?
N1 Si1 C9 . . 111.8(7) ?
C7 Si1 C9 . . 106.6(9) ?
N1 Si1 C8 . . 106.9(7) ?
C7 Si1 C8 . . 109.0(9) ?
C9 Si1 C8 . . 109.1(8) ?
C5 N4 C6 . . 112.7(11) ?
C5 N4 C4 . . 112.7(12) ?
C6 N4 C4 . . 114.5(12) ?
C5 N4 Zr1 . . 104.3(8) ?
C6 N4 Zr1 . . 106.0(8) ?
C4 N4 Zr1 . . 105.6(9) ?
C2 N2 Si2 . . 117.3(10) ?
C2 N2 Zr1 . . 113.8(9) ?
Si2 N2 Zr1 . . 128.0(7) ?
C1 N1 Si1 . . 117.1(10) ?
C1 N1 Zr1 . . 110.7(9) ?
Si1 N1 Zr1 . . 129.5(7) ?
C3 N3 Si3 . . 116.7(9) ?
C3 N3 Zr1 . . 113.3(8) ?
Si3 N3 Zr1 . . 124.8(6) ?
C27 O1 C36 . . 119.9(9) ?
C35 C34 C33 . . 119.7(15) ?
C35 C34 H34A . . 120.2 ?
C33 C34 H34A . . 120.1 ?
N4 C6 C3 . . 109.9(11) ?
N4 C6 H6A . . 109.7 ?
C3 C6 H6A . . 109.7 ?
N4 C6 H6B . . 109.6 ?
C3 C6 H6B . . 109.7 ?
H6A C6 H6B . . 108.2 ?
C16 C25 C24 . . 120.9(12) ?
C16 C25 C26 . . 119.3(12) ?
C24 C25 C26 . . 119.7(13) ?
C25 C16 C17 . . 116.6(13) ?
C25 C16 P1 . . 125.2(10) ?
C17 C16 P1 . . 118.0(11) ?
C18 C19 C24 . . 120.1(13) ?
C18 C19 C20 . . 123.4(13) ?
C24 C19 C20 . . 116.5(13) ?
C22 C23 C24 . . 120.3(13) ?
C22 C23 H23A . . 119.8 ?
C24 C23 H23A . . 119.8 ?
N3 C3 C6 . . 108.7(11) ?
N3 C3 H3A . . 109.9 ?
C6 C3 H3A . . 109.9 ?
N3 C3 H3B . . 109.9 ?
C6 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
N4 C5 C2 . . 110.4(13) ?
N4 C5 H5A . . 109.6 ?
C2 C5 H5A . . 109.6 ?
N4 C5 H5B . . 109.5 ?
C2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 108.1 ?
C28 C29 C30 . . 122.3(14) ?
C28 C29 H29A . . 118.8 ?
C30 C29 H29A . . 118.8 ?
C27 C26 C35 . . 120.7(12) ?
C27 C26 C25 . . 120.0(12) ?
C35 C26 C25 . . 119.3(13) ?
C23 C24 C19 . . 121.0(13) ?
C23 C24 C25 . . 120.6(13) ?
C19 C24 C25 . . 118.2(12) ?
C18 C17 C16 . . 122.5(13) ?
C18 C17 H17A . . 118.7 ?
C16 C17 H17A . . 118.7 ?
N4 C4 C1 . . 108.4(13) ?
N4 C4 H4A . . 110.0 ?
C1 C4 H4A . . 110.0 ?
N4 C4 H4B . . 110.0 ?
C1 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
C4 C1 N1 . . 110.0(13) ?
C4 C1 H1A . . 109.6 ?
N1 C1 H1A . . 109.6 ?
C4 C1 H1B . . 109.7 ?
N1 C1 H1B . . 109.7 ?
H1A C1 H1B . . 108.2 ?
C17 C18 C19 . . 121.5(13) ?
C17 C18 H18A . . 119.2 ?
C19 C18 H18A . . 119.2 ?
O1 C27 C26 . . 115.8(11) ?
O1 C27 C28 . . 123.6(12) ?
C26 C27 C28 . . 120.6(13) ?
Si3 C15 H15A . . 109.5 ?
Si3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
Si3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N2 C2 C5 . . 107.3(13) ?
N2 C2 H2A . . 110.2 ?
C5 C2 H2A . . 110.3 ?
N2 C2 H2B . . 110.2 ?
C5 C2 H2B . . 110.3 ?
H2A C2 H2B . . 108.5 ?
Si2 C11 H11A . . 109.5 ?
Si2 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
Si2 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C34 C35 C26 . . 123.1(13) ?
C34 C35 C30 . . 121.8(14) ?
C26 C35 C30 . . 115.1(13) ?
C21 C20 C19 . . 121.5(13) ?
C21 C20 H20A . . 119.3 ?
C19 C20 H20A . . 119.2 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si3 C13 H13A . . 109.5 ?
Si3 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
Si3 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.4 ?
H8A C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C23 C22 C21 . . 120.7(14) ?
C23 C22 H22A . . 119.6 ?
C21 C22 H22A . . 119.6 ?
Si3 C14 H14A . . 109.5 ?
Si3 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
Si3 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C29 C30 C35 . . 121.3(13) ?
C29 C30 C31 . . 124.3(14) ?
C35 C30 C31 . . 114.4(14) ?
Si2 C10 H10A . . 109.5 ?
Si2 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
Si2 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C29 C28 C27 . . 120.0(14) ?
C29 C28 H28A . . 120.0 ?
C27 C28 H28A . . 120.0 ?
C20 C21 C22 . . 119.8(14) ?
C20 C21 H21A . . 120.1 ?
C22 C21 H21A . . 120.1 ?
Si1 C7 H7A . . 109.5 ?
Si1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
Si1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C32 C31 C30 . . 122.4(13) ?
C32 C31 H31A . . 118.8 ?
C30 C31 H31A . . 118.8 ?
C33 C32 C31 . . 119.5(13) ?
C33 C32 H32A . . 120.3 ?
C31 C32 H32A . . 120.3 ?
Si4 C49 H49A . . 109.5 ?
Si4 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
Si4 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
O2 C76 H76A . . 109.5 ?
O2 C76 H76B . . 109.5 ?
H76A C76 H76B . . 109.5 ?
O2 C76 H76C . . 109.4 ?
H76A C76 H76C . . 109.5 ?
H76B C76 H76C . . 109.5 ?
C32 C33 C34 . . 122.2(15) ?
C32 C33 H33A . . 118.9 ?
C34 C33 H33A . . 118.9 ?
O1 C36 H36A . . 109.5 ?
O1 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
O1 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C69 C68 C67 . . 120.8(14) ?
C69 C68 H68A . . 119.6 ?
C67 C68 H68A . . 119.6 ?
N6 C42 C45 . . 105.9(11) ?
N6 C42 H42A . . 110.6 ?
C45 C42 H42A . . 110.6 ?
N6 C42 H42B . . 110.5 ?
C45 C42 H42B . . 110.5 ?
H42A C42 H42B . . 108.7 ?
Si5 C52 H52A . . 109.5 ?
Si5 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
Si5 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
C68 C69 C70 . . 121.7(14) ?
C68 C69 H69A . . 119.2 ?
C70 C69 H69A . . 119.1 ?
Si2 C12 H12A . . 109.4 ?
Si2 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
Si2 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C53 Si6 N7 C43 . . . . -38.7(12) ?
C55 Si6 N7 C43 . . . . 86.4(11) ?
C54 Si6 N7 C43 . . . . -155.0(10) ?
C53 Si6 N7 Zr2 . . . . 126.1(8) ?
C55 Si6 N7 Zr2 . . . . -108.8(9) ?
C54 Si6 N7 Zr2 . . . . 9.7(10) ?
C50 Si5 N6 C42 . . . . -157.7(11) ?
C51 Si5 N6 C42 . . . . 80.7(13) ?
C52 Si5 N6 C42 . . . . -41.2(12) ?
C50 Si5 N6 Zr2 . . . . 11.2(12) ?
C51 Si5 N6 Zr2 . . . . -110.4(11) ?
C52 Si5 N6 Zr2 . . . . 127.6(9) ?
C64 C65 C56 C57 . . . . -8.(2) ?
C66 C65 C56 C57 . . . . 179.6(12) ?
C64 C65 C56 P2 . . . . 177.2(10) ?
C66 C65 C56 P2 . . . . 4.8(18) ?
Zr2 P2 C56 C65 . . . . -130.7(10) ?
Zr2 P2 C56 C57 . . . . 54.5(12) ?
C65 C56 C57 C58 . . . . 5.(2) ?
P2 C56 C57 C58 . . . . 179.8(11) ?
C45 N8 C44 C41 . . . . -144.7(12) ?
C46 N8 C44 C41 . . . . 93.0(15) ?
Zr2 N8 C44 C41 . . . . -26.9(14) ?
C56 C65 C64 C59 . . . . 9.0(19) ?
C66 C65 C64 C59 . . . . -178.3(12) ?
C56 C65 C64 C63 . . . . -174.1(12) ?
C66 C65 C64 C63 . . . . -1.3(18) ?
C58 C59 C64 C65 . . . . -6.3(19) ?
C60 C59 C64 C65 . . . . 178.7(12) ?
C58 C59 C64 C63 . . . . 176.6(11) ?
C60 C59 C64 C63 . . . . 1.6(18) ?
Si4 N5 C41 C44 . . . . 100.9(12) ?
Zr2 N5 C41 C44 . . . . -57.9(14) ?
N8 C44 C41 N5 . . . . 52.2(16) ?
Si6 N7 C43 C46 . . . . 105.5(11) ?
Zr2 N7 C43 C46 . . . . -61.5(13) ?
C45 N8 C46 C43 . . . . 91.4(14) ?
C44 N8 C46 C43 . . . . -145.3(13) ?
Zr2 N8 C46 C43 . . . . -26.6(13) ?
N7 C43 C46 N8 . . . . 55.1(15) ?
C56 C57 C58 C59 . . . . -2.(2) ?
C60 C59 C58 C57 . . . . 177.6(13) ?
C64 C59 C58 C57 . . . . 3.(2) ?
C56 C65 C66 C67 . . . . -85.9(18) ?
C64 C65 C66 C67 . . . . 101.6(16) ?
C56 C65 C66 C75 . . . . 92.2(16) ?
C64 C65 C66 C75 . . . . -80.3(16) ?
C44 N8 C45 C42 . . . . 89.8(15) ?
C46 N8 C45 C42 . . . . -146.6(12) ?
Zr2 N8 C45 C42 . . . . -27.7(13) ?
C65 C64 C63 C62 . . . . -179.5(13) ?
C59 C64 C63 C62 . . . . -2.4(18) ?
C58 C59 C60 C61 . . . . -176.7(14) ?
C64 C59 C60 C61 . . . . -2.(2) ?
C67 C66 C75 C70 . . . . -1.(2) ?
C65 C66 C75 C70 . . . . -178.9(12) ?
C67 C66 C75 C74 . . . . 179.7(13) ?
C65 C66 C75 C74 . . . . 1.5(19) ?
C73 C74 C75 C66 . . . . -179.5(12) ?
C73 C74 C75 C70 . . . . 0.9(19) ?
C75 C66 C67 C68 . . . . -2.(2) ?
C65 C66 C67 C68 . . . . 176.3(14) ?
C75 C66 C67 O2 . . . . 177.4(13) ?
C65 C66 C67 O2 . . . . -4.(2) ?
C76 O2 C67 C66 . . . . 171.9(15) ?
C76 O2 C67 C68 . . . . -9.(2) ?
C64 C63 C62 C61 . . . . 4.(2) ?
C41 N5 Si4 C47 . . . . -163.9(11) ?
Zr2 N5 Si4 C47 . . . . -6.9(9) ?
C41 N5 Si4 C49 . . . . 73.1(12) ?
Zr2 N5 Si4 C49 . . . . -129.9(8) ?
C41 N5 Si4 C48 . . . . -44.2(11) ?
Zr2 N5 Si4 C48 . . . . 112.7(8) ?
C73 C72 C71 C70 . . . . -1.2(17) ?
C75 C74 C73 C72 . . . . -0.6(17) ?
C71 C72 C73 C74 . . . . 0.6(16) ?
C72 C71 C70 C69 . . . . 177.9(13) ?
C72 C71 C70 C75 . . . . 1.6(19) ?
C66 C75 C70 C69 . . . . 2.(2) ?
C74 C75 C70 C69 . . . . -178.0(13) ?
C66 C75 C70 C71 . . . . 179.0(12) ?
C74 C75 C70 C71 . . . . -1.4(19) ?
C59 C60 C61 C62 . . . . 3.(2) ?
C63 C62 C61 C60 . . . . -4.(2) ?
C11 Si2 N2 C2 . . . . 154.7(11) ?
C10 Si2 N2 C2 . . . . 36.5(13) ?
C12 Si2 N2 C2 . . . . -83.8(14) ?
C11 Si2 N2 Zr1 . . . . -13.8(11) ?
C10 Si2 N2 Zr1 . . . . -132.0(8) ?
C12 Si2 N2 Zr1 . . . . 107.7(11) ?
C7 Si1 N1 C1 . . . . -89.9(13) ?
C9 Si1 N1 C1 . . . . 30.6(14) ?
C8 Si1 N1 C1 . . . . 150.0(11) ?
C7 Si1 N1 Zr1 . . . . 110.7(11) ?
C9 Si1 N1 Zr1 . . . . -128.8(10) ?
C8 Si1 N1 Zr1 . . . . -9.4(11) ?
C14 Si3 N3 C3 . . . . -79.6(12) ?
C13 Si3 N3 C3 . . . . 39.8(12) ?
C15 Si3 N3 C3 . . . . 157.7(10) ?
C14 Si3 N3 Zr1 . . . . 128.0(8) ?
C13 Si3 N3 Zr1 . . . . -112.6(9) ?
C15 Si3 N3 Zr1 . . . . 5.2(10) ?
C5 N4 C6 C3 . . . . -86.0(14) ?
C4 N4 C6 C3 . . . . 143.4(12) ?
Zr1 N4 C6 C3 . . . . 27.5(12) ?
C24 C25 C16 C17 . . . . -0.3(19) ?
C26 C25 C16 C17 . . . . -176.4(12) ?
C24 C25 C16 P1 . . . . 176.0(10) ?
C26 C25 C16 P1 . . . . -0.1(19) ?
Zr1 P1 C16 C25 . . . . 121.6(11) ?
Zr1 P1 C16 C17 . . . . -62.2(12) ?
Si3 N3 C3 C6 . . . . -97.8(12) ?
Zr1 N3 C3 C6 . . . . 57.8(13) ?
N4 C6 C3 N3 . . . . -54.5(14) ?
C6 N4 C5 C2 . . . . 142.3(13) ?
C4 N4 C5 C2 . . . . -86.2(16) ?
Zr1 N4 C5 C2 . . . . 27.8(14) ?
C16 C25 C26 C27 . . . . -98.8(15) ?
C24 C25 C26 C27 . . . . 85.0(16) ?
C16 C25 C26 C35 . . . . 80.2(17) ?
C24 C25 C26 C35 . . . . -95.9(15) ?
C22 C23 C24 C19 . . . . 0.(2) ?
C22 C23 C24 C25 . . . . -175.9(12) ?
C18 C19 C24 C23 . . . . -178.7(13) ?
C20 C19 C24 C23 . . . . 1.(2) ?
C18 C19 C24 C25 . . . . -3.(2) ?
C20 C19 C24 C25 . . . . 177.5(12) ?
C16 C25 C24 C23 . . . . 177.8(13) ?
C26 C25 C24 C23 . . . . -6.2(19) ?
C16 C25 C24 C19 . . . . 1.7(19) ?
C26 C25 C24 C19 . . . . 177.7(13) ?
C25 C16 C17 C18 . . . . 0.(2) ?
P1 C16 C17 C18 . . . . -176.7(11) ?
C5 N4 C4 C1 . . . . 139.4(13) ?
C6 N4 C4 C1 . . . . -90.0(15) ?
Zr1 N4 C4 C1 . . . . 26.1(14) ?
N4 C4 C1 N1 . . . . -56.6(17) ?
Si1 N1 C1 C4 . . . . -101.3(13) ?
Zr1 N1 C1 C4 . . . . 61.8(14) ?
C16 C17 C18 C19 . . . . -1.(2) ?
C24 C19 C18 C17 . . . . 2.(2) ?
C20 C19 C18 C17 . . . . -177.9(13) ?
C36 O1 C27 C26 . . . . 169.0(11) ?
C36 O1 C27 C28 . . . . -10.7(18) ?
C35 C26 C27 O1 . . . . 177.7(12) ?
C25 C26 C27 O1 . . . . -3.3(18) ?
C35 C26 C27 C28 . . . . -2.5(19) ?
C25 C26 C27 C28 . . . . 176.5(12) ?
Si2 N2 C2 C5 . . . . -109.4(12) ?
Zr1 N2 C2 C5 . . . . 60.7(14) ?
N4 C5 C2 N2 . . . . -56.3(17) ?
C33 C34 C35 C26 . . . . -178.4(13) ?
C33 C34 C35 C30 . . . . 0.(2) ?
C27 C26 C35 C34 . . . . -179.5(14) ?
C25 C26 C35 C34 . . . . 2.(2) ?
C27 C26 C35 C30 . . . . 1.8(18) ?
C25 C26 C35 C30 . . . . -177.2(12) ?
C18 C19 C20 C21 . . . . 176.6(14) ?
C24 C19 C20 C21 . . . . -4.(2) ?
C24 C23 C22 C21 . . . . 0.(2) ?
C28 C29 C30 C35 . . . . -2.(2) ?
C28 C29 C30 C31 . . . . -179.0(14) ?
C34 C35 C30 C29 . . . . -178.4(14) ?
C26 C35 C30 C29 . . . . 0.4(19) ?
C34 C35 C30 C31 . . . . -0.9(19) ?
C26 C35 C30 C31 . . . . 177.8(11) ?
C30 C29 C28 C27 . . . . 1.(2) ?
O1 C27 C28 C29 . . . . -179.2(14) ?
C26 C27 C28 C29 . . . . 1.(2) ?
C19 C20 C21 C22 . . . . 4.(2) ?
C23 C22 C21 C20 . . . . -2.(2) ?
C29 C30 C31 C32 . . . . 179.5(13) ?
C35 C30 C31 C32 . . . . 2.1(18) ?
C30 C31 C32 C33 . . . . -3.(2) ?
C31 C32 C33 C34 . . . . 2.(2) ?
C35 C34 C33 C32 . . . . -1.(2) ?
C66 C67 C68 C69 . . . . 3.(2) ?
O2 C67 C68 C69 . . . . -176.5(14) ?
Si5 N6 C42 C45 . . . . 109.3(11) ?
Zr2 N6 C42 C45 . . . . -61.1(13) ?
N8 C45 C42 N6 . . . . 55.0(15) ?
C67 C68 C69 C70 . . . . -1.(2) ?
C71 C70 C69 C68 . . . . -178.0(14) ?
C75 C70 C69 C68 . . . . -2.(2) ?

