# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_s1149b_sq_d
_database_code_depnum_ccdc_archive 'CCDC 1486169'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H76 Li4 N6 O3 Si2'
_chemical_formula_weight         869.08

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.979(4)
_cell_length_b                   18.939(5)
_cell_length_c                   22.465(6)
_cell_angle_alpha                101.682(6)
_cell_angle_beta                 107.720(6)
_cell_angle_gamma                94.808(6)
_cell_volume                     5480(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3189
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.79

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  2.168
_exptl_absorpt_correction_T_max  18.652
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31242
_diffrn_reflns_av_unetI/netI     0.1083
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         0.980
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19420
_reflns_number_gt                7357
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0748P)²+0.2172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19420
_refine_ls_number_parameters     1312
_refine_ls_number_restraints     509
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2176
_refine_ls_wR_factor_gt          0.1929
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.2177(3) 0.59477(19) 0.09602(18) 0.1338(13) Uani 1 1 d D U . . .
C89 C 0.2364(9) 0.6611(6) 0.0162(4) 0.143(2) Uani 0.568(5) 1 d D U P A 1
H89A H 0.2802 0.6998 0.0528 0.214 Uiso 0.568(5) 1 calc R U P A 1
H89B H 0.1975 0.6829 -0.0176 0.214 Uiso 0.568(5) 1 calc R U P A 1
H89C H 0.2785 0.6290 -0.0006 0.214 Uiso 0.568(5) 1 calc R U P A 1
C90 C 0.1639(5) 0.6170(6) 0.0382(4) 0.1400(16) Uani 0.568(5) 1 d D U P A 1
H90A H 0.1125 0.6467 0.0469 0.168 Uiso 0.568(5) 1 calc R U P A 1
H90B H 0.1279 0.5732 0.0035 0.168 Uiso 0.568(5) 1 calc R U P A 1
C91 C 0.2332(6) 0.5240(3) 0.1095(6) 0.1379(16) Uani 0.568(5) 1 d D U P A 1
H91A H 0.2642 0.5301 0.1565 0.165 Uiso 0.568(5) 1 calc R U P A 1
H91B H 0.2810 0.5033 0.0885 0.165 Uiso 0.568(5) 1 calc R U P A 1
C92 C 0.1337(8) 0.4716(3) 0.0852(5) 0.143(2) Uani 0.568(5) 1 d D U P A 1
H92A H 0.0819 0.4961 0.0985 0.215 Uiso 0.568(5) 1 calc R U P A 1
H92B H 0.1436 0.4288 0.1033 0.215 Uiso 0.568(5) 1 calc R U P A 1
H92C H 0.1115 0.4562 0.0381 0.215 Uiso 0.568(5) 1 calc R U P A 1
C89A C 0.1710(14) 0.6479(7) 0.0024(4) 0.141(2) Uani 0.432(5) 1 d D U P A 2
H89D H 0.2089 0.6897 0.0378 0.211 Uiso 0.432(5) 1 calc R U P A 2
H89E H 0.0995 0.6542 -0.0136 0.211 Uiso 0.432(5) 1 calc R U P A 2
H89F H 0.1999 0.6445 -0.0326 0.211 Uiso 0.432(5) 1 calc R U P A 2
C90A C 0.1782(4) 0.5784(4) 0.0263(2) 0.1391(15) Uani 0.432(5) 1 d D U P A 2
H90C H 0.1100 0.5485 0.0109 0.167 Uiso 0.432(5) 1 calc R U P A 2
H90D H 0.2234 0.5497 0.0083 0.167 Uiso 0.432(5) 1 calc DR U P A 2
C91A C 0.1618(8) 0.5228(4) 0.0850(7) 0.1384(15) Uani 0.432(5) 1 d D U P A 2
H91C H 0.1441 0.4972 0.0391 0.166 Uiso 0.432(5) 1 calc R U P A 2
H91D H 0.0978 0.5275 0.0946 0.166 Uiso 0.432(5) 1 calc R U P A 2
C92A C 0.2241(12) 0.4782(4) 0.1270(7) 0.141(2) Uani 0.432(5) 1 d D U P A 2
H92D H 0.2930 0.4822 0.1244 0.212 Uiso 0.432(5) 1 calc R U P A 2
H92E H 0.1919 0.4269 0.1120 0.212 Uiso 0.432(5) 1 calc R U P A 2
H92F H 0.2275 0.4967 0.1717 0.212 Uiso 0.432(5) 1 calc R U P A 2
O6 O 0.7214(4) 0.7353(2) 0.0444(2) 0.1637(15) Uani 1 1 d D U . . .
C93 C 0.7357(9) 0.6093(3) 0.0522(5) 0.170(2) Uani 0.755(6) 1 d D U P B 3
H93A H 0.7717 0.6292 0.0983 0.255 Uiso 0.755(6) 1 calc R U P B 3
H93B H 0.7641 0.5666 0.0365 0.255 Uiso 0.755(6) 1 calc R U P B 3
H93C H 0.6633 0.5950 0.0451 0.255 Uiso 0.755(6) 1 calc R U P B 3
C94 C 0.7478(9) 0.6672(3) 0.0158(4) 0.1668(17) Uani 0.755(6) 1 d D U P B 3
H94A H 0.8191 0.6754 0.0165 0.200 Uiso 0.755(6) 1 calc R U P B 3
H94B H 0.7035 0.6499 -0.0297 0.200 Uiso 0.755(6) 1 calc R U P B 3
C95 C 0.7533(8) 0.7964(3) 0.0216(4) 0.1683(18) Uani 0.755(6) 1 d D U P B 3
H95A H 0.7085 0.7924 -0.0229 0.202 Uiso 0.755(6) 1 calc R U P B 3
H95B H 0.8236 0.7949 0.0209 0.202 Uiso 0.755(6) 1 calc R U P B 3
C96 C 0.7494(9) 0.8685(2) 0.0641(5) 0.193(3) Uani 0.755(6) 1 d D U P B 3
H96A H 0.6824 0.8677 0.0694 0.289 Uiso 0.755(6) 1 calc R U P B 3
H96B H 0.7616 0.9083 0.0441 0.289 Uiso 0.755(6) 1 calc R U P B 3
H96C H 0.8019 0.8763 0.1063 0.289 Uiso 0.755(6) 1 calc R U P B 3
C93A C 0.810(2) 0.6320(12) 0.0651(15) 0.167(2) Uani 0.245(6) 1 d D U P B 4
H93D H 0.8540 0.6740 0.0978 0.250 Uiso 0.245(6) 1 calc R U P B 4
H93E H 0.8477 0.6090 0.0382 0.250 Uiso 0.245(6) 1 calc R U P B 4
H93F H 0.7871 0.5966 0.0862 0.250 Uiso 0.245(6) 1 calc R U P B 4
C94A C 0.7180(17) 0.6572(4) 0.0232(13) 0.1663(17) Uani 0.245(6) 1 d D U P B 4
H94C H 0.7165 0.6451 -0.0221 0.200 Uiso 0.245(6) 1 calc R U P B 4
H94D H 0.6551 0.6312 0.0253 0.200 Uiso 0.245(6) 1 calc R U P B 4
C95A C 0.750(2) 0.7359(8) -0.0124(9) 0.1669(17) Uani 0.245(6) 1 d D U P B 4
H95C H 0.6940 0.7075 -0.0511 0.200 Uiso 0.245(6) 1 calc R U P B 4
H95D H 0.8110 0.7123 -0.0096 0.200 Uiso 0.245(6) 1 calc R U P B 4
C96A C 0.771(2) 0.8134(11) -0.0191(12) 0.169(3) Uani 0.245(6) 1 d D U P B 4
H96D H 0.7414 0.8457 0.0078 0.254 Uiso 0.245(6) 1 d R U P B 4
H96E H 0.7404 0.8147 -0.0642 0.254 Uiso 0.245(6) 1 d R U P B 4
H96F H 0.8448 0.8300 -0.0054 0.254 Uiso 0.245(6) 1 d R U P B 4
O3 O 0.6561(3) 0.2600(2) 0.44334(16) 0.0983(10) Uani 1 1 d D U . . .
C45 C 0.6785(9) 0.3875(6) 0.4530(7) 0.1093(19) Uani 0.476(6) 1 d D U P C 5
H45A H 0.7313 0.3968 0.4952 0.164 Uiso 0.476(6) 1 calc R U P C 5
H45B H 0.6443 0.4303 0.4498 0.164 Uiso 0.476(6) 1 calc R U P C 5
H45C H 0.7098 0.3777 0.4191 0.164 Uiso 0.476(6) 1 calc R U P C 5
C46 C 0.6014(7) 0.3218(4) 0.4448(7) 0.1036(14) Uani 0.476(6) 1 d D U P C 5
H46A H 0.5745 0.3284 0.4812 0.124 Uiso 0.476(6) 1 calc R U P C 5
H46B H 0.5440 0.3145 0.4042 0.124 Uiso 0.476(6) 1 calc R U P C 5
C47 C 0.6239(11) 0.2052(4) 0.4729(5) 0.1016(13) Uani 0.476(6) 1 d D U P C 5
H47A H 0.5566 0.2117 0.4771 0.122 Uiso 0.476(6) 1 calc R U P C 5
H47B H 0.6731 0.2104 0.5164 0.122 Uiso 0.476(6) 1 calc R U P C 5
C48 C 0.6179(10) 0.1300(6) 0.4311(6) 0.1028(18) Uani 0.476(6) 1 d D U P C 5
H48A H 0.5786 0.1280 0.3863 0.154 Uiso 0.476(6) 1 calc R U P C 5
H48B H 0.5846 0.0931 0.4463 0.154 Uiso 0.476(6) 1 calc R U P C 5
H48C H 0.6867 0.1203 0.4338 0.154 Uiso 0.476(6) 1 calc R U P C 5
C46A C 0.6554(10) 0.3325(3) 0.4795(4) 0.1037(13) Uani 0.524(6) 1 d D U P C 6
H46C H 0.7237 0.3541 0.5107 0.124 Uiso 0.524(6) 1 calc R U P C 6
H46D H 0.6060 0.3314 0.5030 0.124 Uiso 0.524(6) 1 calc R U P C 6
C45A C 0.6239(9) 0.3752(7) 0.4282(5) 0.1105(19) Uani 0.524(6) 1 d D U P C 6
H45D H 0.6819 0.3878 0.4144 0.166 Uiso 0.524(6) 1 calc R U P C 6
H45E H 0.6014 0.4200 0.4458 0.166 Uiso 0.524(6) 1 calc R U P C 6
H45F H 0.5681 0.3453 0.3912 0.166 Uiso 0.524(6) 1 calc R U P C 6
C47A C 0.5864(6) 0.1944(4) 0.4335(6) 0.1012(13) Uani 0.524(6) 1 d D U P C 6
H47C H 0.5505 0.1729 0.3871 0.121 Uiso 0.524(6) 1 calc R U P C 6
H47D H 0.5356 0.2045 0.4554 0.121 Uiso 0.524(6) 1 calc R U P C 6
C48A C 0.6555(8) 0.1441(7) 0.4634(5) 0.1025(18) Uani 0.524(6) 1 d D U P C 6
H48D H 0.6875 0.1210 0.4329 0.154 Uiso 0.524(6) 1 calc R U P C 6
H48E H 0.6153 0.1064 0.4738 0.154 Uiso 0.524(6) 1 calc R U P C 6
H48F H 0.7081 0.1725 0.5028 0.154 Uiso 0.524(6) 1 calc R U P C 6
O2 O 0.9164(3) 0.1053(2) 0.20039(18) 0.1234(12) Uani 1 1 d D U . . .
C41 C 0.7729(6) 0.1708(5) 0.1684(5) 0.124(2) Uani 0.544(4) 1 d D U P D 7
H41A H 0.7411 0.1711 0.2018 0.185 Uiso 0.544(4) 1 calc R U P D 7
H41B H 0.7222 0.1751 0.1287 0.185 Uiso 0.544(4) 1 calc R U P D 7
H41C H 0.8285 0.2119 0.1829 0.185 Uiso 0.544(4) 1 calc R U P D 7
C42 C 0.8146(5) 0.0997(4) 0.1558(4) 0.1273(14) Uani 0.544(4) 1 d D U P D 7
H42A H 0.7694 0.0596 0.1606 0.153 Uiso 0.544(4) 1 calc R U P D 7
H42B H 0.8160 0.0879 0.1111 0.153 Uiso 0.544(4) 1 calc R U P D 7
C43 C 0.9421(10) 0.0358(4) 0.2131(4) 0.1278(15) Uani 0.544(4) 1 d D U P D 7
H43A H 0.8866 0.0105 0.2235 0.153 Uiso 0.544(4) 1 calc R U P D 7
H43B H 1.0048 0.0446 0.2509 0.153 Uiso 0.544(4) 1 calc R U P D 7
C44 C 0.9587(9) -0.0124(4) 0.1555(5) 0.136(2) Uani 0.544(4) 1 d D U P D 7
H44A H 0.9294 0.0058 0.1171 0.203 Uiso 0.544(4) 1 d R U P D 7
H44B H 0.9259 -0.0626 0.1485 0.203 Uiso 0.544(4) 1 d R U P D 7
H44C H 1.0318 -0.0116 0.1637 0.203 Uiso 0.544(4) 1 d R U P D 7
C42A C 0.8293(7) 0.1438(7) 0.1904(4) 0.1270(15) Uani 0.456(4) 1 d D U P D 8
H42C H 0.8444 0.1880 0.2260 0.152 Uiso 0.456(4) 1 calc R U P D 8
H42D H 0.7699 0.1119 0.1911 0.152 Uiso 0.456(4) 1 calc R U P D 8
C41A C 0.8035(9) 0.1657(7) 0.1268(5) 0.130(2) Uani 0.456(4) 1 d D U P D 8
H41D H 0.8019 0.2184 0.1343 0.195 Uiso 0.456(4) 1 calc R U P D 8
H41E H 0.7367 0.1393 0.0982 0.195 Uiso 0.456(4) 1 calc R U P D 8
H41F H 0.8551 0.1538 0.1067 0.195 Uiso 0.456(4) 1 calc R U P D 8
C43A C 0.8941(7) 0.0265(2) 0.1791(6) 0.1273(14) Uani 0.456(4) 1 d D U P D 8
H43C H 0.8738 0.0118 0.1316 0.153 Uiso 0.456(4) 1 calc R U P D 8
H43D H 0.8365 0.0085 0.1919 0.153 Uiso 0.456(4) 1 calc R U P D 8
C44A C 0.9862(9) -0.0077(4) 0.2085(7) 0.129(2) Uani 0.456(4) 1 d D U P D 8
H44D H 1.0481 0.0205 0.2083 0.193 Uiso 0.456(4) 1 d R U P D 8
H44E H 0.9784 -0.0580 0.1836 0.193 Uiso 0.456(4) 1 d R U P D 8
H44F H 0.9911 -0.0079 0.2529 0.193 Uiso 0.456(4) 1 d R U P D 8
Si1 Si 1.25845(10) 0.16113(7) 0.37470(6) 0.0641(4) Uani 1 1 d . . . . .
Si2 Si 1.10827(11) 0.27624(7) 0.19754(6) 0.0712(4) Uani 1 1 d . . . . .
Si3 Si 0.39654(11) 0.65874(7) 0.33090(6) 0.0717(4) Uani 1 1 d . . . . .
Si4 Si 0.14975(11) 0.77804(7) 0.18853(8) 0.0852(5) Uani 1 1 d . . . . .
Li1 Li 1.1110(6) 0.2841(4) 0.3615(4) 0.080(2) Uani 1 1 d . . . . .
Li2 Li 1.0093(6) 0.1759(4) 0.2752(4) 0.075(2) Uani 1 1 d . . . . .
Li3 Li 0.8970(6) 0.2378(4) 0.3566(3) 0.0609(19) Uani 1 1 d . . . . .
Li4 Li 0.7615(6) 0.2503(4) 0.4037(4) 0.081(2) Uani 1 1 d . . . . .
Li5 Li 0.4209(6) 0.7804(4) 0.2505(4) 0.075(2) Uani 1 1 d . . . . .
Li6 Li 0.3150(7) 0.6704(4) 0.1671(4) 0.081(2) Uani 1 1 d . . . . .
Li7 Li 0.4897(6) 0.7320(4) 0.1385(4) 0.073(2) Uani 1 1 d . . . . .
Li8 Li 0.6169(8) 0.7411(5) 0.0839(4) 0.097(3) Uani 1 1 d . . . . .
O1 O 1.1966(3) 0.3645(2) 0.43246(17) 0.1061(11) Uani 1 1 d . U . . .
O4 O 0.4987(3) 0.86293(16) 0.32396(15) 0.0823(9) Uani 1 1 d . . . . .
N1 N 0.7587(3) 0.16855(16) 0.32961(17) 0.0593(9) Uani 1 1 d . . . . .
N2 N 0.9708(3) 0.14937(16) 0.35980(17) 0.0587(9) Uani 1 1 d . . . . .
N3 N 1.1341(3) 0.17449(16) 0.36132(15) 0.0560(9) Uani 1 1 d . . . . .
N4 N 0.8903(3) 0.32044(17) 0.42976(18) 0.0633(10) Uani 1 1 d . . . . .
N5 N 0.9566(3) 0.31559(17) 0.31871(16) 0.0586(9) Uani 1 1 d . . . . .
N6 N 1.0544(3) 0.27784(17) 0.25674(15) 0.0576(9) Uani 1 1 d . . . . .
N7 N 0.4912(3) 0.66519(18) 0.05528(17) 0.0770(12) Uani 1 1 d . . . . .
N8 N 0.4651(3) 0.64182(17) 0.17275(17) 0.0667(10) Uani 1 1 d . . . . .
N9 N 0.4168(3) 0.67150(17) 0.26197(16) 0.0612(10) Uani 1 1 d . . . . .
N10 N 0.6171(3) 0.80991(18) 0.16468(18) 0.0754(11) Uani 1 1 d . . . . .
N11 N 0.4105(3) 0.81492(17) 0.16101(17) 0.0649(9) Uani 1 1 d . U . . .
N12 N 0.2679(3) 0.77411(17) 0.17988(16) 0.0644(10) Uani 1 1 d . . . . .
C1 C 0.6205(4) 0.2294(3) 0.2859(2) 0.0722(13) Uani 1 1 d . . . . .
H1 H 0.6644 0.2746 0.3063 0.087 Uiso 1 1 calc R U . . .
C2 C 0.5204(5) 0.2306(3) 0.2519(3) 0.0916(16) Uani 1 1 d . . . . .
H2 H 0.4969 0.2758 0.2490 0.110 Uiso 1 1 calc R U . . .
C3 C 0.4552(4) 0.1661(4) 0.2224(3) 0.1068(19) Uani 1 1 d . . . . .
H3 H 0.3855 0.1659 0.2002 0.128 Uiso 1 1 calc R U . . .
C4 C 0.4924(5) 0.1022(3) 0.2256(3) 0.1051(19) Uani 1 1 d . . . . .
H4 H 0.4480 0.0573 0.2043 0.126 Uiso 1 1 calc R U . . .
C5 C 0.5916(4) 0.1008(3) 0.2585(3) 0.0853(15) Uani 1 1 d . . . . .
H5 H 0.6143 0.0550 0.2587 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6609(4) 0.1645(2) 0.2919(2) 0.0619(12) Uani 1 1 d . . . . .
C7 C 0.7910(3) 0.0982(2) 0.3301(2) 0.0698(13) Uani 1 1 d . . . . .
H7A H 0.7893 0.0741 0.2862 0.084 Uiso 1 1 calc R U . . .
H7B H 0.7429 0.0671 0.3421 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8957(3) 0.1043(2) 0.3761(2) 0.0687(13) Uani 1 1 d . . . . .
H8A H 0.8969 0.1263 0.4203 0.082 Uiso 1 1 calc R U . . .
H8B H 0.9145 0.0549 0.3752 0.082 Uiso 1 1 calc R U . . .
C9 C 1.0642(4) 0.1379(2) 0.37869(19) 0.0536(11) Uani 1 1 d . . . . .
C10 C 1.0962(3) 0.0836(2) 0.4196(2) 0.0581(11) Uani 1 1 d . . . . .
C11 C 1.1137(3) 0.0156(2) 0.3927(2) 0.0710(13) Uani 1 1 d . . . . .
H11 H 1.1051 0.0025 0.3481 0.085 Uiso 1 1 calc R U . . .
C12 C 1.1432(4) -0.0331(3) 0.4297(3) 0.0943(17) Uani 1 1 d . . . . .
H12 H 1.1566 -0.0793 0.4109 0.113 Uiso 1 1 calc R U . . .
C13 C 1.1532(5) -0.0154(4) 0.4930(4) 0.114(2) Uani 1 1 d . . . . .
H13 H 1.1731 -0.0493 0.5187 0.137 Uiso 1 1 calc R U . . .
C14 C 1.1341(4) 0.0529(5) 0.5209(3) 0.109(2) Uani 1 1 d . . . . .
H14 H 1.1417 0.0654 0.5654 0.131 Uiso 1 1 calc R U . . .
C15 C 1.1045(4) 0.1021(3) 0.4838(2) 0.0781(14) Uani 1 1 d . . . . .
H15 H 1.0899 0.1480 0.5022 0.094 Uiso 1 1 calc R U . . .
C16 C 1.2715(4) 0.0806(2) 0.3152(2) 0.0836(15) Uani 1 1 d . . . . .
H16A H 1.2543 0.0356 0.3274 0.125 Uiso 1 1 calc R U . . .
H16B H 1.3417 0.0847 0.3149 0.125 Uiso 1 1 calc R U . . .
H16C H 1.2254 0.0794 0.2722 0.125 Uiso 1 1 calc R U . . .
C17 C 1.3308(3) 0.1516(3) 0.4571(2) 0.0842(15) Uani 1 1 d . . . . .
H17A H 1.3299 0.1948 0.4893 0.126 Uiso 1 1 calc R U . . .
H17B H 1.4013 0.1470 0.4599 0.126 Uiso 1 1 calc R U . . .
H17C H 1.2992 0.1080 0.4652 0.126 Uiso 1 1 calc R U . . .
C18 C 1.3263(4) 0.2435(2) 0.3629(2) 0.0872(15) Uani 1 1 d . . . . .
H18A H 1.2857 0.2553 0.3232 0.131 Uiso 1 1 calc R U . . .
H18B H 1.3925 0.2337 0.3597 0.131 Uiso 1 1 calc R U . . .
H18C H 1.3363 0.2848 0.3995 0.131 Uiso 1 1 calc R U . . .
C19 C 0.9053(4) 0.2717(3) 0.5212(3) 0.0842(15) Uani 1 1 d . . . . .
H19 H 0.8868 0.2241 0.4934 0.101 Uiso 1 1 calc R U . . .
C20 C 0.9222(5) 0.2791(4) 0.5853(3) 0.111(2) Uani 1 1 d . . . . .
H20 H 0.9128 0.2368 0.6008 0.133 Uiso 1 1 calc R U . . .
C21 C 0.9530(5) 0.3470(5) 0.6287(3) 0.127(2) Uani 1 1 d . . . . .
H21 H 0.9643 0.3521 0.6734 0.152 Uiso 1 1 calc R U . . .
C22 C 0.9663(5) 0.4064(4) 0.6039(3) 0.114(2) Uani 1 1 d . . . . .
H22 H 0.9897 0.4533 0.6326 0.137 Uiso 1 1 calc R U . . .
C23 C 0.9472(4) 0.4004(3) 0.5396(3) 0.0894(16) Uani 1 1 d . . . . .
H23 H 0.9563 0.4433 0.5248 0.107 Uiso 1 1 calc R U . . .
C24 C 0.9143(4) 0.3322(3) 0.4945(3) 0.0692(13) Uani 1 1 d . . . . .
C25 C 0.9109(4) 0.3858(2) 0.4079(2) 0.0745(14) Uani 1 1 d . . . . .
H25A H 0.9826 0.4087 0.4306 0.089 Uiso 1 1 calc R U . . .
H25B H 0.8670 0.4213 0.4185 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8914(4) 0.3673(2) 0.3367(2) 0.0733(14) Uani 1 1 d . . . . .
H26A H 0.8192 0.3456 0.3141 0.088 Uiso 1 1 calc R U . . .
H26B H 0.9044 0.4125 0.3229 0.088 Uiso 1 1 calc R U . . .
C27 C 0.9925(3) 0.3235(2) 0.2724(2) 0.0551(11) Uani 1 1 d . . . . .
C28 C 0.9655(4) 0.3834(2) 0.2376(2) 0.0556(11) Uani 1 1 d . . . . .
C29 C 0.8715(4) 0.3781(3) 0.1941(2) 0.0819(15) Uani 1 1 d . . . . .
H29 H 0.8222 0.3364 0.1855 0.098 Uiso 1 1 calc R U . . .
C30 C 0.8468(5) 0.4332(4) 0.1619(3) 0.1098(19) Uani 1 1 d . . . . .
H30 H 0.7818 0.4286 0.1305 0.132 Uiso 1 1 calc R U . . .
C31 C 0.9173(6) 0.4938(3) 0.1762(3) 0.111(2) Uani 1 1 d . . . . .
H31 H 0.9006 0.5324 0.1555 0.133 Uiso 1 1 calc R U . . .
C32 C 1.0104(5) 0.4993(3) 0.2195(3) 0.0907(16) Uani 1 1 d . . . . .
H32 H 1.0591 0.5416 0.2289 0.109 Uiso 1 1 calc R U . . .
C33 C 1.0355(4) 0.4446(2) 0.2499(2) 0.0652(12) Uani 1 1 d . . . . .
H33 H 1.1018 0.4488 0.2798 0.078 Uiso 1 1 calc R U . . .
C34 C 1.0274(4) 0.2916(3) 0.1202(2) 0.0970(17) Uani 1 1 d . . . . .
H34A H 0.9641 0.2567 0.1036 0.145 Uiso 1 1 calc R U . . .
H34B H 1.0638 0.2849 0.0890 0.145 Uiso 1 1 calc R U . . .
H34C H 1.0115 0.3414 0.1272 0.145 Uiso 1 1 calc R U . . .
C35 C 1.2293(4) 0.3417(3) 0.2232(3) 0.0978(17) Uani 1 1 d . . . . .
H35A H 1.2145 0.3918 0.2291 0.147 Uiso 1 1 calc R U . . .
H35B H 1.2619 0.3322 0.1900 0.147 Uiso 1 1 calc R U . . .
H35C H 1.2751 0.3352 0.2638 0.147 Uiso 1 1 calc R U . . .
C36 C 1.1407(4) 0.1826(2) 0.1784(2) 0.0952(17) Uani 1 1 d . . . . .
H36A H 1.1888 0.1735 0.2170 0.143 Uiso 1 1 calc R U . . .
H36B H 1.1715 0.1786 0.1443 0.143 Uiso 1 1 calc R U . . .
H36C H 1.0787 0.1467 0.1638 0.143 Uiso 1 1 calc R U . . .
C37 C 1.3467(6) 0.4478(4) 0.4370(4) 0.159(3) Uani 1 1 d . . . . .
H37A H 1.3741 0.4488 0.4829 0.238 Uiso 1 1 calc R U . . .
H37B H 1.3673 0.4954 0.4302 0.238 Uiso 1 1 calc R U . . .
H37C H 1.3733 0.4101 0.4124 0.238 Uiso 1 1 calc R U . . .
C38 C 1.2351(6) 0.4312(3) 0.4152(3) 0.146(3) Uani 1 1 d . . . . .
H38A H 1.2086 0.4241 0.3678 0.175 Uiso 1 1 calc R U . . .
H38B H 1.2083 0.4735 0.4345 0.175 Uiso 1 1 calc R U . . .
C39 C 1.2057(5) 0.3781(3) 0.4977(3) 0.1165(13) Uani 1 1 d . U . . .
H39A H 1.1638 0.4156 0.5075 0.140 Uiso 1 1 calc R U . . .
H39B H 1.2774 0.3969 0.5245 0.140 Uiso 1 1 calc R U . . .
C40 C 1.1715(5) 0.3101(3) 0.5129(3) 0.1196(17) Uani 1 1 d . U . . .
H40A H 1.1000 0.2924 0.4871 0.179 Uiso 1 1 calc R U . . .
H40B H 1.1788 0.3198 0.5588 0.179 Uiso 1 1 calc R U . . .
H40C H 1.2130 0.2731 0.5030 0.179 Uiso 1 1 calc R U . . .
C49 C 0.4367(4) 0.6043(3) -0.0603(2) 0.0923(17) Uani 1 1 d . . . . .
H49 H 0.4315 0.5572 -0.0519 0.111 Uiso 1 1 calc R U . . .
C50 C 0.4178(5) 0.6098(3) -0.1221(3) 0.109(2) Uani 1 1 d . . . . .
H50 H 0.4017 0.5665 -0.1554 0.131 Uiso 1 1 calc R U . . .
C51 C 0.4210(5) 0.6753(5) -0.1377(3) 0.121(2) Uani 1 1 d . . . . .
H51 H 0.4068 0.6782 -0.1812 0.146 Uiso 1 1 calc R U . . .
C52 C 0.4461(5) 0.7390(4) -0.0877(3) 0.115(2) Uani 1 1 d . . . . .
H52 H 0.4482 0.7856 -0.0972 0.138 Uiso 1 1 calc R U . . .
C53 C 0.4674(4) 0.7336(3) -0.0250(3) 0.0941(17) Uani 1 1 d . . . . .
H53 H 0.4852 0.7771 0.0083 0.113 Uiso 1 1 calc R U . . .
C54 C 0.4638(4) 0.6660(3) -0.0086(2) 0.0776(14) Uani 1 1 d . . . . .
C55 C 0.4785(4) 0.5928(2) 0.0659(2) 0.0861(16) Uani 1 1 d . . . . .
H55A H 0.5172 0.5619 0.0438 0.103 Uiso 1 1 calc R U . . .
H55B H 0.4058 0.5711 0.0466 0.103 Uiso 1 1 calc DR U . . .
C56 C 0.5142(4) 0.5926(2) 0.1366(2) 0.0835(16) Uani 1 1 d . . . . .
H56A H 0.4989 0.5424 0.1413 0.100 Uiso 1 1 calc R U . . .
H56B H 0.5889 0.6079 0.1547 0.100 Uiso 1 1 calc R U . . .
C57 C 0.4693(3) 0.6329(2) 0.2296(2) 0.0606(12) Uani 1 1 d . . . . .
C58 C 0.5322(5) 0.5797(3) 0.2578(2) 0.0728(14) Uani 1 1 d . . . . .
C59 C 0.6360(5) 0.5999(3) 0.2842(2) 0.0938(17) Uani 1 1 d . . . . .
H59 H 0.6664 0.6467 0.2843 0.113 Uiso 1 1 calc R U . . .
C60 C 0.6976(6) 0.5513(5) 0.3112(3) 0.136(3) Uani 1 1 d . . . . .
H60 H 0.7693 0.5650 0.3297 0.163 Uiso 1 1 calc R U . . .
C61 C 0.6518(9) 0.4841(5) 0.3102(4) 0.153(4) Uani 1 1 d . . . . .
H61 H 0.6928 0.4511 0.3281 0.183 Uiso 1 1 calc R U . . .
C62 C 0.5495(8) 0.4631(4) 0.2845(4) 0.135(3) Uani 1 1 d . . . . .
H62 H 0.5197 0.4161 0.2845 0.162 Uiso 1 1 calc R U . . .
C63 C 0.4887(5) 0.5111(3) 0.2580(2) 0.0930(17) Uani 1 1 d . . . . .
H63 H 0.4172 0.4968 0.2399 0.112 Uiso 1 1 calc R U . . .
C64 C 0.5079(4) 0.6484(3) 0.3972(2) 0.0928(16) Uani 1 1 d . . . . .
H64A H 0.5305 0.6018 0.3844 0.139 Uiso 1 1 calc R U . . .
H64B H 0.4887 0.6493 0.4358 0.139 Uiso 1 1 calc R U . . .
H64C H 0.5632 0.6886 0.4064 0.139 Uiso 1 1 calc R U . . .
C65 C 0.2962(4) 0.5797(3) 0.3151(2) 0.1021(18) Uani 1 1 d . . . . .
H65A H 0.2394 0.5795 0.2765 0.153 Uiso 1 1 calc R U . . .
H65B H 0.2720 0.5837 0.3521 0.153 Uiso 1 1 calc R U . . .
H65C H 0.3245 0.5342 0.3084 0.153 Uiso 1 1 calc R U . . .
C66 C 0.3469(4) 0.7408(3) 0.3621(3) 0.1035(18) Uani 1 1 d . . . . .
H66A H 0.4038 0.7798 0.3878 0.155 Uiso 1 1 calc R U . . .
H66B H 0.3073 0.7289 0.3890 0.155 Uiso 1 1 calc R U . . .
H66C H 0.3032 0.7572 0.3259 0.155 Uiso 1 1 calc R U . . .
C67 C 0.7537(4) 0.7495(3) 0.2104(3) 0.1036(11) Uani 1 1 d . U . . .
H67 H 0.7148 0.7047 0.1830 0.124 Uiso 1 1 calc R U . . .
C68 C 0.8488(5) 0.7490(3) 0.2530(3) 0.1128(12) Uani 1 1 d . U . . .
H68 H 0.8747 0.7044 0.2551 0.135 Uiso 1 1 calc R U . . .
C69 C 0.9044(5) 0.8129(4) 0.2917(3) 0.1153(12) Uani 1 1 d . U . . .
H69 H 0.9701 0.8127 0.3206 0.138 Uiso 1 1 calc R U . . .
C70 C 0.8696(5) 0.8760(3) 0.2904(3) 0.1102(12) Uani 1 1 d . U . . .
H70 H 0.9097 0.9197 0.3193 0.132 Uiso 1 1 calc R U . . .
C71 C 0.7765(4) 0.8789(3) 0.2480(3) 0.1004(11) Uani 1 1 d . U . . .
H71 H 0.7543 0.9248 0.2465 0.120 Uiso 1 1 calc R U . . .
C72 C 0.7131(5) 0.8142(3) 0.2066(3) 0.0953(11) Uani 1 1 d . U . . .
C73 C 0.5765(4) 0.8787(2) 0.1719(3) 0.0856(15) Uani 1 1 d . . . . .
H73A H 0.6112 0.9131 0.1544 0.103 Uiso 1 1 calc R U . . .
H73B H 0.5908 0.9008 0.2182 0.103 Uiso 1 1 calc R U . . .
C74 C 0.4657(4) 0.8678(2) 0.1380(3) 0.0860(16) Uani 1 1 d . . . . .
H74A H 0.4519 0.8498 0.0912 0.103 Uiso 1 1 calc R U . . .
H74B H 0.4407 0.9151 0.1451 0.103 Uiso 1 1 calc R U . . .
C75 C 0.3161(4) 0.8191(2) 0.1559(2) 0.0645(10) Uani 1 1 d . U . . .
C76 C 0.2615(3) 0.8734(2) 0.1231(2) 0.0650(12) Uani 1 1 d . . . . .
C77 C 0.2547(4) 0.9407(3) 0.1571(3) 0.0872(12) Uani 1 1 d . U . . .
H77 H 0.2875 0.9541 0.2025 0.105 Uiso 1 1 calc R U . . .
C78 C 0.2027(4) 0.9889(3) 0.1282(3) 0.0983(12) Uani 1 1 d . U . . .
H78 H 0.1980 1.0347 0.1530 0.118 Uiso 1 1 calc R U . . .
C79 C 0.1581(5) 0.9707(3) 0.0640(3) 0.1078(14) Uani 1 1 d . U . . .
H79 H 0.1233 1.0047 0.0433 0.129 Uiso 1 1 calc R U . . .
C80 C 0.1618(5) 0.9039(4) 0.0280(3) 0.130(2) Uani 1 1 d . . . . .
H80 H 0.1269 0.8909 -0.0171 0.156 Uiso 1 1 calc R U . . .
C81 C 0.2162(5) 0.8560(3) 0.0572(3) 0.1049(19) Uani 1 1 d . . . . .
H81 H 0.2226 0.8110 0.0320 0.126 Uiso 1 1 calc R U . . .
C82 C 0.1536(4) 0.8524(3) 0.2580(3) 0.1086(19) Uani 1 1 d . . . . .
H82A H 0.2092 0.8499 0.2962 0.163 Uiso 1 1 calc R U . . .
H82B H 0.0889 0.8468 0.2664 0.163 Uiso 1 1 calc R U . . .
H82C H 0.1646 0.8998 0.2479 0.163 Uiso 1 1 calc R U . . .
C83 C 0.0443(4) 0.7879(3) 0.1175(3) 0.126(2) Uani 1 1 d . . . . .
H83A H 0.0574 0.8362 0.1094 0.189 Uiso 1 1 calc R U . . .
H83B H -0.0202 0.7828 0.1263 0.189 Uiso 1 1 calc R U . . .
H83C H 0.0402 0.7500 0.0796 0.189 Uiso 1 1 calc R U . . .
C84 C 0.1108(4) 0.6896(3) 0.2051(3) 0.1072(19) Uani 1 1 d . . . . .
H84A H 0.1034 0.6497 0.1679 0.161 Uiso 1 1 calc R U . . .
H84B H 0.0458 0.6903 0.2132 0.161 Uiso 1 1 calc R U . . .
H84C H 0.1628 0.6823 0.2430 0.161 Uiso 1 1 calc R U . . .
C85 C 0.6447(4) 0.8058(3) 0.3426(3) 0.1083(19) Uani 1 1 d . . . . .
H85A H 0.6118 0.7683 0.3574 0.163 Uiso 1 1 calc R U . . .
H85B H 0.7182 0.8141 0.3651 0.163 Uiso 1 1 calc R U . . .
H85C H 0.6312 0.7894 0.2961 0.163 Uiso 1 1 calc R U . . .
C86 C 0.6047(5) 0.8729(3) 0.3561(3) 0.1064(18) Uani 1 1 d . . . . .
H86A H 0.6189 0.8896 0.4031 0.128 Uiso 1 1 calc R U . . .
H86B H 0.6391 0.9111 0.3420 0.128 Uiso 1 1 calc R U . . .
C87 C 0.4573(5) 0.9299(3) 0.3358(3) 0.1043(18) Uani 1 1 d . . . . .
H87A H 0.3898 0.9248 0.3028 0.125 Uiso 1 1 calc R U . . .
H87B H 0.5022 0.9702 0.3312 0.125 Uiso 1 1 calc R U . . .
C88 C 0.4461(5) 0.9497(3) 0.4017(3) 0.134(2) Uani 1 1 d . . . . .
H88A H 0.4025 0.9098 0.4070 0.201 Uiso 1 1 calc R U . . .
H88B H 0.4154 0.9943 0.4061 0.201 Uiso 1 1 calc R U . . .
H88C H 0.5132 0.9580 0.4348 0.201 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C91A 1.447(2) . ?
O5 C90A 1.451(2) . ?
O5 C91 1.451(2) . ?
O5 C90 1.452(2) . ?
O5 Li6 1.969(9) . ?
C89 C90 1.517(2) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.518(2) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C89A C90A 1.518(2) . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
C90A H90C 0.9900 . ?
C90A H90D 0.9900 . ?
C91A C92A 1.519(2) . ?
C91A H91C 0.9900 . ?
C91A H91D 0.9900 . ?
C92A H92D 0.9800 . ?
C92A H92E 0.9800 . ?
C92A H92F 0.9800 . ?
O6 C95 1.447(2) . ?
O6 C95A 1.449(2) . ?
O6 C94 1.450(2) . ?
O6 C94A 1.451(2) . ?
O6 Li8 1.927(10) . ?
C93 C94 1.521(2) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.515(2) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93A C94A 1.520(2) . ?
C93A H93D 0.9800 . ?
C93A H93E 0.9800 . ?
C93A H93F 0.9800 . ?
C94A H94C 0.9900 . ?
C94A H94D 0.9900 . ?
C95A C96A 1.520(2) . ?
C95A H95C 0.9900 . ?
C95A H95D 0.9900 . ?
C96A H96D 0.9800 . ?
C96A H96E 0.9800 . ?
C96A H96F 0.9800 . ?
O3 C47A 1.448(2) . ?
O3 C47 1.449(2) . ?
O3 C46A 1.451(2) . ?
O3 C46 1.451(2) . ?
O3 Li4 1.943(8) . ?
C45 C46 1.519(2) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.519(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C46A C45A 1.519(2) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C47A C48A 1.519(2) . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
O2 C43A 1.448(2) . ?
O2 C42 1.450(2) . ?
O2 C42A 1.453(2) . ?
O2 C43 1.455(2) . ?
O2 Li2 1.941(9) . ?
C41 C42 1.5199(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.5178(15) . ?
C43 Li2 2.674(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C42A C41A 1.516(2) . ?
C42A Li2 2.586(13) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C43A C44A 1.520(2) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
Si1 N3 1.722(4) . ?
Si1 C18 1.864(4) . ?
Si1 C17 1.874(4) . ?
Si1 C16 1.875(4) . ?
Si2 N6 1.713(3) . ?
Si2 C34 1.857(5) . ?
Si2 C36 1.865(5) . ?
Si2 C35 1.870(5) . ?
Si3 N9 1.716(4) . ?
Si3 C66 1.851(5) . ?
Si3 C64 1.854(5) . ?
Si3 C65 1.861(5) . ?
Si4 N12 1.727(4) . ?
Si4 C84 1.861(5) . ?
Si4 C82 1.863(5) . ?
Si4 C83 1.868(6) . ?
Li1 O1 1.960(8) . ?
Li1 N3 2.127(8) . ?
Li1 N6 2.217(9) . ?
Li1 N5 2.263(9) . ?
Li1 C27 2.470(9) . ?
Li1 Li2 2.491(10) . ?
Li1 Li3 3.008(11) . ?
Li2 N6 2.139(8) . ?
Li2 N3 2.182(9) . ?
Li2 N2 2.263(8) . ?
Li2 C9 2.490(8) . ?
Li2 Li3 2.894(10) . ?
Li3 N2 2.042(8) . ?
Li3 N4 2.058(8) . ?
Li3 N5 2.078(7) . ?
Li3 N1 2.089(8) . ?
Li3 Li4 2.442(10) . ?
Li3 C26 2.582(8) . ?
Li3 C8 2.653(7) . ?
Li3 C25 2.772(8) . ?
Li3 C7 2.777(8) . ?
Li4 N4 1.999(8) . ?
Li4 N1 2.019(9) . ?
Li4 C24 2.577(10) . ?
Li4 C6 2.597(10) . ?
Li4 C1 2.706(10) . ?
Li4 C19 2.714(11) . ?
Li5 O4 1.982(8) . ?
Li5 N9 2.128(8) . ?
Li5 N11 2.205(8) . ?
Li5 N12 2.218(9) . ?
Li5 C75 2.473(9) . ?
Li5 Li6 2.500(10) . ?
Li5 Li7 2.964(11) . ?
Li6 N12 2.115(9) . ?
Li6 N9 2.168(9) . ?
Li6 N8 2.183(10) . ?
Li6 C57 2.439(10) . ?
Li6 Li7 2.918(11) . ?
Li7 N7 2.040(8) . ?
Li7 N8 2.055(8) . ?
Li7 N11 2.064(8) . ?
Li7 N10 2.065(9) . ?
Li7 Li8 2.460(12) . ?
Li7 C74 2.623(8) . ?
Li7 C56 2.684(8) . ?
Li7 C55 2.769(8) . ?
Li8 N10 2.007(9) . ?
Li8 N7 2.020(10) . ?
Li8 C54 2.551(11) . ?
Li8 C53 2.659(11) . ?
Li8 C72 2.684(11) . ?
O1 C39 1.399(6) . ?
O1 C38 1.500(7) . ?
O4 C86 1.414(6) . ?
O4 C87 1.448(5) . ?
N1 C6 1.358(5) . ?
N1 C7 1.444(5) . ?
N2 C9 1.296(5) . ?
N2 C8 1.475(5) . ?
N3 C9 1.346(5) . ?
N4 C24 1.356(5) . ?
N4 C25 1.458(5) . ?
N5 C27 1.314(5) . ?
N5 C26 1.472(5) . ?
N6 C27 1.344(5) . ?
N7 C54 1.373(5) . ?
N7 C55 1.444(5) . ?
N8 C57 1.306(5) . ?
N8 C56 1.463(5) . ?
N9 C57 1.342(5) . ?
N10 C72 1.370(6) . ?
N10 C73 1.463(5) . ?
N11 C75 1.300(5) . ?
N11 C74 1.478(5) . ?
N12 C75 1.335(5) . ?
C1 C2 1.379(6) . ?
C1 C6 1.409(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.492(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.520(5) . ?
C10 C15 1.380(6) . ?
C10 C11 1.383(5) . ?
C11 C12 1.370(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.364(7) . ?
C19 C24 1.410(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.365(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.412(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.499(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.514(5) . ?
C28 C29 1.359(6) . ?
C28 C33 1.376(5) . ?
C29 C30 1.394(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.348(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.366(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.471(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.476(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C49 C50 1.359(6) . ?
C49 C54 1.402(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.356(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.407(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.403(6) . ?
C53 H53 0.9500 . ?
C55 C56 1.514(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.502(6) . ?
C58 C59 1.376(7) . ?
C58 C63 1.389(6) . ?
C59 C60 1.413(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.369(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.358(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.395(8) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.385(7) . ?
C67 C72 1.399(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.352(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.331(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.372(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.418(7) . ?
C71 H71 0.9500 . ?
C73 C74 1.478(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.510(6) . ?
C76 C77 1.374(6) . ?
C76 C81 1.379(6) . ?
C77 C78 1.360(6) . ?
C77 H77 0.9500 . ?
C78 C79 1.342(7) . ?
C78 H78 0.9500 . ?
C79 C80 1.372(7) . ?
C79 H79 0.9500 . ?
C80 C81 1.373(7) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.444(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.511(7) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C91A O5 C90A 81.9(6) . . ?
C91 O5 C90 132.9(7) . . ?
C91A O5 Li6 139.5(6) . . ?
C90A O5 Li6 138.0(4) . . ?
C91 O5 Li6 108.4(5) . . ?
C90 O5 Li6 117.2(5) . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O5 C90 C89 111.2(2) . . ?
O5 C90 H90A 109.4 . . ?
C89 C90 H90A 109.4 . . ?
O5 C90 H90B 109.4 . . ?
C89 C90 H90B 109.4 . . ?
H90A C90 H90B 108.0 . . ?
O5 C91 C92 111.3(2) . . ?
O5 C91 H91A 109.4 . . ?
C92 C91 H91A 109.4 . . ?
O5 C91 H91B 109.4 . . ?
C92 C91 H91B 109.4 . . ?
H91A C91 H91B 108.0 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90A C89A H89D 109.5 . . ?
C90A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C90A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
O5 C90A C89A 111.1(2) . . ?
O5 C90A H90C 109.4 . . ?
C89A C90A H90C 109.4 . . ?
O5 C90A H90D 109.4 . . ?
C89A C90A H90D 109.4 . . ?
H90C C90A H90D 108.0 . . ?
O5 C91A C92A 111.1(2) . . ?
O5 C91A H91C 109.4 . . ?
C92A C91A H91C 109.4 . . ?
O5 C91A H91D 109.4 . . ?
C92A C91A H91D 109.4 . . ?
H91C C91A H91D 108.0 . . ?
C91A C92A H92D 109.5 . . ?
C91A C92A H92E 109.5 . . ?
H92D C92A H92E 109.5 . . ?
C91A C92A H92F 109.5 . . ?
H92D C92A H92F 109.5 . . ?
H92E C92A H92F 109.5 . . ?
C95 O6 C94 113.1(4) . . ?
C95A O6 C94A 82.4(14) . . ?
C95 O6 Li8 119.8(5) . . ?
C95A O6 Li8 147.7(14) . . ?
C94 O6 Li8 123.8(5) . . ?
C94A O6 Li8 102.8(13) . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C94 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O6 C94 C93 110.9(2) . . ?
O6 C94 H94A 109.5 . . ?
C93 C94 H94A 109.5 . . ?
O6 C94 H94B 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 108.1 . . ?
O6 C95 C96 111.5(2) . . ?
O6 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
O6 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94A C93A H93D 109.5 . . ?
C94A C93A H93E 109.5 . . ?
H93D C93A H93E 109.5 . . ?
C94A C93A H93F 109.5 . . ?
H93D C93A H93F 109.5 . . ?
H93E C93A H93F 109.5 . . ?
O6 C94A C93A 111.0(2) . . ?
O6 C94A H94C 109.4 . . ?
C93A C94A H94C 109.4 . . ?
O6 C94A H94D 109.4 . . ?
C93A C94A H94D 109.4 . . ?
H94C C94A H94D 108.0 . . ?
O6 C95A C96A 111.1(2) . . ?
O6 C95A H95C 109.4 . . ?
C96A C95A H95C 109.4 . . ?
O6 C95A H95D 109.4 . . ?
C96A C95A H95D 109.4 . . ?
H95C C95A H95D 108.0 . . ?
C95A C96A H96D 108.8 . . ?
C95A C96A H96E 108.9 . . ?
H96D C96A H96E 109.5 . . ?
C95A C96A H96F 110.7 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C47A O3 C46A 126.9(8) . . ?
C47 O3 C46 114.2(7) . . ?
C47A O3 Li4 116.8(6) . . ?
C47 O3 Li4 122.7(6) . . ?
C46A O3 Li4 116.3(6) . . ?
C46 O3 Li4 123.0(6) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 C45 105.6(8) . . ?
O3 C46 H46A 110.6 . . ?
C45 C46 H46A 110.6 . . ?
O3 C46 H46B 110.6 . . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
O3 C47 C48 109.0(8) . . ?
O3 C47 H47A 109.9 . . ?
C48 C47 H47A 109.9 . . ?
O3 C47 H47B 109.9 . . ?
C48 C47 H47B 109.9 . . ?
H47A C47 H47B 108.3 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C46A C45A 103.7(7) . . ?
O3 C46A H46C 111.0 . . ?
C45A C46A H46C 111.0 . . ?
O3 C46A H46D 111.0 . . ?
C45A C46A H46D 111.0 . . ?
H46C C46A H46D 109.0 . . ?
C46A C45A H45D 109.5 . . ?
C46A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C46A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
O3 C47A C48A 103.3(7) . . ?
O3 C47A H47C 111.1 . . ?
C48A C47A H47C 111.1 . . ?
O3 C47A H47D 111.1 . . ?
C48A C47A H47D 111.1 . . ?
H47C C47A H47D 109.1 . . ?
C47A C48A H48D 109.5 . . ?
C47A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
C47A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C43A O2 C42A 116.2(7) . . ?
C42 O2 C43 113.4(7) . . ?
C43A O2 Li2 135.9(5) . . ?
C42 O2 Li2 137.4(4) . . ?
C42A O2 Li2 98.3(6) . . ?
C43 O2 Li2 103.0(5) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O2 C42 C41 110.8(2) . . ?
O2 C42 H42A 109.5 . . ?
C41 C42 H42A 109.5 . . ?
O2 C42 H42B 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
O2 C43 C44 111.2(2) . . ?
O2 C43 Li2 45.0(4) . . ?
C44 C43 Li2 132.9(7) . . ?
O2 C43 H43A 109.4 . . ?
C44 C43 H43A 109.4 . . ?
Li2 C43 H43A 116.8 . . ?
O2 C43 H43B 109.4 . . ?
C44 C43 H43B 109.4 . . ?
Li2 C43 H43B 64.9 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.7 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.1 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C42A C41A 111.4(2) . . ?
O2 C42A Li2 48.0(4) . . ?
C41A C42A Li2 122.9(8) . . ?
O2 C42A H42C 109.3 . . ?
C41A C42A H42C 109.3 . . ?
Li2 C42A H42C 61.6 . . ?
O2 C42A H42D 109.3 . . ?
C41A C42A H42D 109.3 . . ?
Li2 C42A H42D 127.5 . . ?
H42C C42A H42D 108.0 . . ?
C42A C41A H41D 109.5 . . ?
C42A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C42A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O2 C43A C44A 110.8(2) . . ?
O2 C43A H43C 109.5 . . ?
C44A C43A H43C 109.5 . . ?
O2 C43A H43D 109.5 . . ?
C44A C43A H43D 109.5 . . ?
H43C C43A H43D 108.1 . . ?
C43A C44A H44D 110.0 . . ?
C43A C44A H44E 109.6 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 108.7 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
N3 Si1 C18 106.52(19) . . ?
N3 Si1 C17 116.57(19) . . ?
C18 Si1 C17 106.3(2) . . ?
N3 Si1 C16 112.6(2) . . ?
C18 Si1 C16 106.8(2) . . ?
C17 Si1 C16 107.4(2) . . ?
N6 Si2 C34 116.9(2) . . ?
N6 Si2 C36 106.03(19) . . ?
C34 Si2 C36 106.2(2) . . ?
N6 Si2 C35 113.7(2) . . ?
C34 Si2 C35 106.4(2) . . ?
C36 Si2 C35 106.9(2) . . ?
N9 Si3 C66 105.8(2) . . ?
N9 Si3 C64 117.5(2) . . ?
C66 Si3 C64 107.2(2) . . ?
N9 Si3 C65 112.6(2) . . ?
C66 Si3 C65 106.2(3) . . ?
C64 Si3 C65 106.9(2) . . ?
N12 Si4 C84 106.2(2) . . ?
N12 Si4 C82 112.2(2) . . ?
C84 Si4 C82 107.8(3) . . ?
N12 Si4 C83 117.3(2) . . ?
C84 Si4 C83 106.0(3) . . ?
C82 Si4 C83 106.8(3) . . ?
O1 Li1 N3 120.2(4) . . ?
O1 Li1 N6 129.5(4) . . ?
N3 Li1 N6 100.9(3) . . ?
O1 Li1 N5 109.6(4) . . ?
N3 Li1 N5 123.2(4) . . ?
N6 Li1 N5 61.4(2) . . ?
O1 Li1 C27 114.3(4) . . ?
N3 Li1 C27 125.2(4) . . ?
N6 Li1 C27 32.76(17) . . ?
N5 Li1 C27 31.85(16) . . ?
O1 Li1 Li2 175.9(5) . . ?
N3 Li1 Li2 55.7(3) . . ?
N6 Li1 Li2 53.7(2) . . ?
N5 Li1 Li2 74.0(3) . . ?
C27 Li1 Li2 69.8(3) . . ?
O1 Li1 Li3 118.5(4) . . ?
N3 Li1 Li3 87.2(3) . . ?
N6 Li1 Li3 89.5(3) . . ?
N5 Li1 Li3 43.7(2) . . ?
C27 Li1 Li3 71.4(3) . . ?
Li2 Li1 Li3 62.7(3) . . ?
O2 Li2 N6 114.5(4) . . ?
O2 Li2 N3 137.4(4) . . ?
N6 Li2 N3 101.7(3) . . ?
O2 Li2 N2 104.7(4) . . ?
N6 Li2 N2 131.4(4) . . ?
N3 Li2 N2 61.7(2) . . ?
O2 Li2 C9 117.6(3) . . ?
N6 Li2 C9 127.9(4) . . ?
N3 Li2 C9 32.66(16) . . ?
N2 Li2 C9 31.19(15) . . ?
O2 Li2 Li1 168.9(5) . . ?
N6 Li2 Li1 56.6(3) . . ?
N3 Li2 Li1 53.6(3) . . ?
N2 Li2 Li1 80.3(3) . . ?
C9 Li2 Li1 71.8(3) . . ?
O2 Li2 C42A 33.8(2) . . ?
N6 Li2 C42A 98.2(4) . . ?
N3 Li2 C42A 158.6(4) . . ?
N2 Li2 C42A 98.9(4) . . ?
C9 Li2 C42A 126.2(4) . . ?
Li1 Li2 C42A 136.5(4) . . ?
O2 Li2 C43 32.0(2) . . ?
N6 Li2 C43 139.9(4) . . ?
N3 Li2 C43 105.4(3) . . ?
N2 Li2 C43 87.9(3) . . ?
C9 Li2 C43 89.2(3) . . ?
Li1 Li2 C43 159.0(4) . . ?
O2 Li2 Li3 109.0(4) . . ?
N6 Li2 Li3 94.2(3) . . ?
N3 Li2 Li3 89.1(3) . . ?
N2 Li2 Li3 44.6(2) . . ?
C9 Li2 Li3 70.3(3) . . ?
Li1 Li2 Li3 67.4(3) . . ?
C42A Li2 Li3 81.6(3) . . ?
C43 Li2 Li3 115.0(4) . . ?
N2 Li3 N4 130.4(4) . . ?
N2 Li3 N5 114.2(3) . . ?
N4 Li3 N5 89.1(3) . . ?
N2 Li3 N1 89.4(3) . . ?
N4 Li3 N1 104.1(3) . . ?
N5 Li3 N1 135.4(4) . . ?
N2 Li3 Li4 120.0(3) . . ?
N4 Li3 Li4 51.9(3) . . ?
N5 Li3 Li4 125.6(4) . . ?
N1 Li3 Li4 52.2(3) . . ?
N2 Li3 C26 148.3(3) . . ?
N4 Li3 C26 62.1(2) . . ?
N5 Li3 C26 34.73(16) . . ?
N1 Li3 C26 117.6(3) . . ?
Li4 Li3 C26 90.9(3) . . ?
N2 Li3 C8 33.52(16) . . ?
N4 Li3 C8 117.6(3) . . ?
N5 Li3 C8 146.8(3) . . ?
N1 Li3 C8 60.4(2) . . ?
Li4 Li3 C8 87.5(3) . . ?
C26 Li3 C8 178.0(3) . . ?
N2 Li3 C25 145.1(4) . . ?
N4 Li3 C25 30.88(15) . . ?
N5 Li3 C25 58.8(2) . . ?
N1 Li3 C25 120.2(3) . . ?
Li4 Li3 C25 73.7(3) . . ?
C26 Li3 C25 32.28(14) . . ?
C8 Li3 C25 147.7(3) . . ?
N2 Li3 C7 58.8(2) . . ?
N4 Li3 C7 121.8(3) . . ?
N5 Li3 C7 145.7(4) . . ?
N1 Li3 C7 30.56(15) . . ?
Li4 Li3 C7 73.8(3) . . ?
C26 Li3 C7 146.4(3) . . ?
C8 Li3 C7 31.79(14) . . ?
C25 Li3 C7 147.4(3) . . ?
N2 Li3 Li2 51.1(2) . . ?
N4 Li3 Li2 148.4(4) . . ?
N5 Li3 Li2 68.1(2) . . ?
N1 Li3 Li2 107.6(3) . . ?
Li4 Li3 Li2 159.7(4) . . ?
C26 Li3 Li2 101.9(3) . . ?
C8 Li3 Li2 79.4(2) . . ?
C25 Li3 Li2 124.7(3) . . ?
C7 Li3 Li2 87.1(2) . . ?
N2 Li3 Li1 72.0(3) . . ?
N4 Li3 Li1 98.7(3) . . ?
N5 Li3 Li1 48.7(2) . . ?
N1 Li3 Li1 156.8(3) . . ?
Li4 Li3 Li1 149.9(4) . . ?
C26 Li3 Li1 77.4(2) . . ?
C8 Li3 Li1 104.5(3) . . ?
C25 Li3 Li1 82.3(2) . . ?
C7 Li3 Li1 129.2(3) . . ?
Li2 Li3 Li1 49.9(2) . . ?
O3 Li4 N4 125.2(4) . . ?
O3 Li4 N1 125.8(4) . . ?
N4 Li4 N1 109.0(4) . . ?
O3 Li4 Li3 178.6(5) . . ?
N4 Li4 Li3 54.1(3) . . ?
N1 Li4 Li3 54.9(3) . . ?
O3 Li4 C24 100.4(4) . . ?
N4 Li4 C24 31.35(18) . . ?
N1 Li4 C24 129.8(4) . . ?
Li3 Li4 C24 78.5(3) . . ?
O3 Li4 C6 101.5(4) . . ?
N4 Li4 C6 128.9(4) . . ?
N1 Li4 C6 31.13(18) . . ?
Li3 Li4 C6 79.6(3) . . ?
C24 Li4 C6 158.1(3) . . ?
O3 Li4 C1 90.3(3) . . ?
N4 Li4 C1 121.0(4) . . ?
N1 Li4 C1 58.6(3) . . ?
Li3 Li4 C1 91.1(3) . . ?
C24 Li4 C1 148.7(3) . . ?
C6 Li4 C1 30.72(16) . . ?
O3 Li4 C19 90.6(3) . . ?
N4 Li4 C19 58.2(3) . . ?
N1 Li4 C19 121.0(4) . . ?
Li3 Li4 C19 88.0(3) . . ?
C24 Li4 C19 30.77(17) . . ?
C6 Li4 C19 149.2(4) . . ?
C1 Li4 C19 179.1(3) . . ?
O4 Li5 N9 120.1(4) . . ?
O4 Li5 N11 107.8(3) . . ?
N9 Li5 N11 126.3(3) . . ?
O4 Li5 N12 127.9(4) . . ?
N9 Li5 N12 101.4(3) . . ?
N11 Li5 N12 61.7(2) . . ?
O4 Li5 C75 113.6(3) . . ?
N9 Li5 C75 125.7(3) . . ?
N11 Li5 C75 31.61(16) . . ?
N12 Li5 C75 32.48(17) . . ?
O4 Li5 Li6 173.2(4) . . ?
N9 Li5 Li6 55.2(3) . . ?
N11 Li5 Li6 78.6(3) . . ?
N12 Li5 Li6 52.9(3) . . ?
C75 Li5 Li6 70.6(3) . . ?
O4 Li5 Li7 122.2(4) . . ?
N9 Li5 Li7 87.9(3) . . ?
N11 Li5 Li7 44.1(2) . . ?
N12 Li5 Li7 86.9(3) . . ?
C75 Li5 Li7 69.4(3) . . ?
Li6 Li5 Li7 63.9(3) . . ?
O5 Li6 N12 114.3(4) . . ?
O5 Li6 N9 134.5(4) . . ?
N12 Li6 N9 103.4(3) . . ?
O5 Li6 N8 105.6(4) . . ?
N12 Li6 N8 129.9(4) . . ?
N9 Li6 N8 63.3(3) . . ?
O5 Li6 C57 116.9(4) . . ?
N12 Li6 C57 128.8(4) . . ?
N9 Li6 C57 33.22(17) . . ?
N8 Li6 C57 32.23(17) . . ?
O5 Li6 Li5 170.9(5) . . ?
N12 Li6 Li5 56.7(3) . . ?
N9 Li6 Li5 53.7(3) . . ?
N8 Li6 Li5 81.4(3) . . ?
C57 Li6 Li5 72.2(3) . . ?
O5 Li6 Li7 115.0(4) . . ?
N12 Li6 Li7 90.0(3) . . ?
N9 Li6 Li7 88.4(3) . . ?
N8 Li6 Li7 44.7(2) . . ?
C57 Li6 Li7 70.1(3) . . ?
Li5 Li6 Li7 65.8(3) . . ?
N7 Li7 N8 89.6(3) . . ?
N7 Li7 N11 135.2(4) . . ?
N8 Li7 N11 114.8(4) . . ?
N7 Li7 N10 104.1(4) . . ?
N8 Li7 N10 130.6(4) . . ?
N11 Li7 N10 88.2(3) . . ?
N7 Li7 Li8 52.3(3) . . ?
N8 Li7 Li8 120.8(4) . . ?
N11 Li7 Li8 124.1(4) . . ?
N10 Li7 Li8 51.8(3) . . ?
N7 Li7 C74 117.9(3) . . ?
N8 Li7 C74 148.3(4) . . ?
N11 Li7 C74 34.21(17) . . ?
N10 Li7 C74 61.2(2) . . ?
Li8 Li7 C74 90.0(3) . . ?
N7 Li7 C56 61.0(2) . . ?
N8 Li7 C56 32.68(16) . . ?
N11 Li7 C56 146.5(4) . . ?
N10 Li7 C56 118.8(4) . . ?
Li8 Li7 C56 89.2(3) . . ?
C74 Li7 C56 178.9(3) . . ?
N7 Li7 C55 30.41(16) . . ?
N8 Li7 C55 59.2(2) . . ?
N11 Li7 C55 146.3(4) . . ?
N10 Li7 C55 121.7(4) . . ?
Li8 Li7 C55 73.9(3) . . ?
C74 Li7 C55 146.8(3) . . ?
C56 Li7 C55 32.19(14) . . ?
N7 Li7 Li6 106.6(4) . . ?
N8 Li7 Li6 48.3(2) . . ?
N11 Li7 Li6 71.4(3) . . ?
N10 Li7 Li6 149.2(4) . . ?
Li8 Li7 Li6 158.8(4) . . ?
C74 Li7 Li6 104.9(3) . . ?
C56 Li7 Li6 75.7(3) . . ?
C55 Li7 Li6 85.5(3) . . ?
N7 Li7 Li5 156.8(4) . . ?
N8 Li7 Li5 72.7(3) . . ?
N11 Li7 Li5 48.0(2) . . ?
N10 Li7 Li5 98.9(3) . . ?
Li8 Li7 Li5 150.4(4) . . ?
C74 Li7 Li5 76.4(3) . . ?
C56 Li7 Li5 104.7(3) . . ?
C55 Li7 Li5 130.1(3) . . ?
Li6 Li7 Li5 50.3(2) . . ?
O6 Li8 N10 129.1(5) . . ?
O6 Li8 N7 123.3(5) . . ?
N10 Li8 N7 107.0(4) . . ?
O6 Li8 Li7 171.7(5) . . ?
N10 Li8 Li7 53.9(3) . . ?
N7 Li8 Li7 53.1(3) . . ?
O6 Li8 C54 100.9(4) . . ?
N10 Li8 C54 127.9(5) . . ?
N7 Li8 C54 32.4(2) . . ?
Li7 Li8 C54 78.9(4) . . ?
O6 Li8 C53 94.7(4) . . ?
N10 Li8 C53 118.5(4) . . ?
N7 Li8 C53 59.5(3) . . ?
Li7 Li8 C53 89.2(4) . . ?
C54 Li8 C53 31.15(18) . . ?
O6 Li8 C72 105.0(5) . . ?
N10 Li8 C72 29.7(2) . . ?
N7 Li8 C72 124.1(4) . . ?
Li7 Li8 C72 75.0(3) . . ?
C54 Li8 C72 153.8(4) . . ?
C53 Li8 C72 146.8(4) . . ?
C39 O1 C38 111.8(4) . . ?
C39 O1 Li1 128.5(5) . . ?
C38 O1 Li1 117.2(4) . . ?
C86 O4 C87 111.9(4) . . ?
C86 O4 Li5 125.1(4) . . ?
C87 O4 Li5 120.3(4) . . ?
C6 N1 C7 113.5(4) . . ?
C6 N1 Li4 98.6(4) . . ?
C7 N1 Li4 129.8(4) . . ?
C6 N1 Li3 138.0(3) . . ?
C7 N1 Li3 102.1(3) . . ?
Li4 N1 Li3 72.9(3) . . ?
C9 N2 C8 117.3(3) . . ?
C9 N2 Li3 136.8(3) . . ?
C8 N2 Li3 96.6(3) . . ?
C9 N2 Li2 84.1(3) . . ?
C8 N2 Li2 142.3(3) . . ?
Li3 N2 Li2 84.3(3) . . ?
C9 N3 Si1 126.5(3) . . ?
C9 N3 Li1 112.5(4) . . ?
Si1 N3 Li1 114.1(3) . . ?
C9 N3 Li2 86.3(3) . . ?
Si1 N3 Li2 133.3(3) . . ?
Li1 N3 Li2 70.6(3) . . ?
C24 N4 C25 113.9(4) . . ?
C24 N4 Li4 98.6(4) . . ?
C25 N4 Li4 129.7(4) . . ?
C24 N4 Li3 136.0(4) . . ?
C25 N4 Li3 102.7(3) . . ?
Li4 N4 Li3 74.0(3) . . ?
C27 N5 C26 118.3(3) . . ?
C27 N5 Li3 143.0(3) . . ?
C26 N5 Li3 91.7(3) . . ?
C27 N5 Li1 82.8(3) . . ?
C26 N5 Li1 139.3(3) . . ?
Li3 N5 Li1 87.6(3) . . ?
C27 N6 Si2 127.4(3) . . ?
C27 N6 Li2 106.9(3) . . ?
Si2 N6 Li2 117.9(3) . . ?
C27 N6 Li1 84.0(3) . . ?
Si2 N6 Li1 135.6(3) . . ?
Li2 N6 Li1 69.7(3) . . ?
C54 N7 C55 113.4(4) . . ?
C54 N7 Li8 95.6(4) . . ?
C55 N7 Li8 130.4(4) . . ?
C54 N7 Li7 136.9(4) . . ?
C55 N7 Li7 103.9(3) . . ?
Li8 N7 Li7 74.6(3) . . ?
C57 N8 C56 116.9(4) . . ?
C57 N8 Li7 133.4(3) . . ?
C56 N8 Li7 98.0(3) . . ?
C57 N8 Li6 84.7(3) . . ?
C56 N8 Li6 140.5(4) . . ?
Li7 N8 Li6 87.0(3) . . ?
C57 N9 Si3 126.7(3) . . ?
C57 N9 Li5 112.0(3) . . ?
Si3 N9 Li5 115.5(3) . . ?
C57 N9 Li6 84.5(3) . . ?
Si3 N9 Li6 132.9(3) . . ?
Li5 N9 Li6 71.2(3) . . ?
C72 N10 C73 113.6(4) . . ?
C72 N10 Li8 103.7(4) . . ?
C73 N10 Li8 128.9(4) . . ?
C72 N10 Li7 130.7(4) . . ?
C73 N10 Li7 103.3(4) . . ?
Li8 N10 Li7 74.3(4) . . ?
C75 N11 C74 118.7(4) . . ?
C75 N11 Li7 135.1(4) . . ?
C74 N11 Li7 94.1(3) . . ?
C75 N11 Li5 85.6(4) . . ?
C74 N11 Li5 139.4(4) . . ?
Li7 N11 Li5 87.9(3) . . ?
C75 N12 Si4 126.7(3) . . ?
C75 N12 Li6 110.9(4) . . ?
Si4 N12 Li6 117.2(3) . . ?
C75 N12 Li5 84.3(3) . . ?
Si4 N12 Li5 132.1(3) . . ?
Li6 N12 Li5 70.4(3) . . ?
C2 C1 C6 123.4(5) . . ?
C2 C1 Li4 145.9(4) . . ?
C6 C1 Li4 70.4(3) . . ?
C2 C1 H1 118.3 . . ?
C6 C1 H1 118.3 . . ?
Li4 C1 H1 58.7 . . ?
C3 C2 C1 119.4(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.8(6) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 122.3(5) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
N1 C6 C5 126.5(4) . . ?
N1 C6 C1 119.3(4) . . ?
C5 C6 C1 114.1(5) . . ?
N1 C6 Li4 50.2(3) . . ?
C5 C6 Li4 146.1(4) . . ?
C1 C6 Li4 78.9(3) . . ?
N1 C7 C8 112.1(4) . . ?
N1 C7 Li3 47.4(2) . . ?
C8 C7 Li3 69.5(3) . . ?
N1 C7 H7A 109.2 . . ?
C8 C7 H7A 109.2 . . ?
Li3 C7 H7A 105.4 . . ?
N1 C7 H7B 109.2 . . ?
C8 C7 H7B 109.2 . . ?
Li3 C7 H7B 144.7 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 C7 111.4(4) . . ?
N2 C8 Li3 49.9(2) . . ?
C7 C8 Li3 78.7(3) . . ?
N2 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
Li3 C8 H8A 86.9 . . ?
N2 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
Li3 C8 H8B 158.5 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 N3 119.3(4) . . ?
N2 C9 C10 121.3(4) . . ?
N3 C9 C10 119.5(4) . . ?
N2 C9 Li2 64.7(3) . . ?
N3 C9 Li2 61.0(3) . . ?
C10 C9 Li2 153.9(3) . . ?
C15 C10 C11 120.0(4) . . ?
C15 C10 C9 119.2(4) . . ?
C11 C10 C9 120.8(4) . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 119.0(5) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 122.3(5) . . ?
C20 C19 Li4 145.2(4) . . ?
C24 C19 Li4 69.2(3) . . ?
C20 C19 H19 118.9 . . ?
C24 C19 H19 118.9 . . ?
Li4 C19 H19 61.1 . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 116.9(6) . . ?
C22 C21 H21 121.6 . . ?
C20 C21 H21 121.6 . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 121.7(5) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
N4 C24 C19 118.5(4) . . ?
N4 C24 C23 126.5(5) . . ?
C19 C24 C23 115.0(5) . . ?
N4 C24 Li4 50.1(3) . . ?
C19 C24 Li4 80.0(3) . . ?
C23 C24 Li4 144.6(4) . . ?
N4 C25 C26 110.8(4) . . ?
N4 C25 Li3 46.4(2) . . ?
C26 C25 Li3 66.9(3) . . ?
N4 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
Li3 C25 H25A 111.1 . . ?
N4 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
Li3 C25 H25B 139.4 . . ?
H25A C25 H25B 108.1 . . ?
N5 C26 C25 111.6(4) . . ?
N5 C26 Li3 53.6(2) . . ?
C25 C26 Li3 80.8(3) . . ?
N5 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
Li3 C26 H26A 80.3 . . ?
N5 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
Li3 C26 H26B 162.9 . . ?
H26A C26 H26B 108.0 . . ?
N5 C27 N6 118.8(4) . . ?
N5 C27 C28 120.6(4) . . ?
N6 C27 C28 120.6(4) . . ?
N5 C27 Li1 65.4(3) . . ?
N6 C27 Li1 63.2(3) . . ?
C28 C27 Li1 148.0(3) . . ?
C29 C28 C33 118.8(4) . . ?
C29 C28 C27 120.7(4) . . ?
C33 C28 C27 120.5(4) . . ?
C28 C29 C30 120.7(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.1(6) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 C30 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C28 120.4(5) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C37 C38 O1 113.2(5) . . ?
C37 C38 H38A 108.9 . . ?
O1 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
O1 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
O1 C39 C40 109.7(5) . . ?
O1 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O1 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C50 C49 C54 122.0(5) . . ?
C50 C49 H49 119.0 . . ?
C54 C49 H49 119.0 . . ?
C51 C50 C49 122.0(6) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 118.2(6) . . ?
C50 C51 H51 120.9 . . ?
C52 C51 H51 120.9 . . ?
C53 C52 C51 119.9(6) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 122.1(5) . . ?
C52 C53 Li8 144.1(5) . . ?
C54 C53 Li8 70.2(4) . . ?
C52 C53 H53 118.9 . . ?
C54 C53 H53 118.9 . . ?
Li8 C53 H53 60.9 . . ?
N7 C54 C49 125.6(4) . . ?
N7 C54 C53 118.6(5) . . ?
C49 C54 C53 115.7(5) . . ?
N7 C54 Li8 52.0(3) . . ?
C49 C54 Li8 141.8(4) . . ?
C53 C54 Li8 78.6(4) . . ?
N7 C55 C56 112.6(4) . . ?
N7 C55 Li7 45.6(2) . . ?
C56 C55 Li7 70.8(3) . . ?
N7 C55 H55A 109.1 . . ?
C56 C55 H55A 109.1 . . ?
Li7 C55 H55A 142.2 . . ?
N7 C55 H55B 109.1 . . ?
C56 C55 H55B 109.1 . . ?
Li7 C55 H55B 107.6 . . ?
H55A C55 H55B 107.8 . . ?
N8 C56 C55 111.6(4) . . ?
N8 C56 Li7 49.3(2) . . ?
C55 C56 Li7 77.0(3) . . ?
N8 C56 H56A 109.3 . . ?
C55 C56 H56A 109.3 . . ?
Li7 C56 H56A 156.9 . . ?
N8 C56 H56B 109.3 . . ?
C55 C56 H56B 109.3 . . ?
Li7 C56 H56B 89.8 . . ?
H56A C56 H56B 108.0 . . ?
N8 C57 N9 119.2(4) . . ?
N8 C57 C58 119.9(4) . . ?
N9 C57 C58 120.9(4) . . ?
N8 C57 Li6 63.0(3) . . ?
N9 C57 Li6 62.3(3) . . ?
C58 C57 Li6 155.2(4) . . ?
C59 C58 C63 119.2(5) . . ?
C59 C58 C57 118.8(5) . . ?
C63 C58 C57 121.9(5) . . ?
C58 C59 C60 120.4(6) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 118.5(8) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
C62 C61 C60 122.1(8) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 119.3(8) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C58 C63 C62 120.4(7) . . ?
C58 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
Si3 C64 H64A 109.5 . . ?
Si3 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
Si3 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si3 C65 H65A 109.5 . . ?
Si3 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
Si3 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si3 C66 H66A 109.5 . . ?
Si3 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
Si3 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 121.9(6) . . ?
C68 C67 H67 119.1 . . ?
C72 C67 H67 119.1 . . ?
C69 C68 C67 119.1(6) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C70 C69 C68 121.7(7) . . ?
C70 C69 H69 119.1 . . ?
C68 C69 H69 119.1 . . ?
C69 C70 C71 120.9(6) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 H70 119.5 . . ?
C70 C71 C72 120.6(6) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 H71 119.7 . . ?
N10 C72 C67 118.4(6) . . ?
N10 C72 C71 125.8(6) . . ?
C67 C72 C71 115.7(6) . . ?
N10 C72 Li8 46.6(3) . . ?
C67 C72 Li8 82.8(4) . . ?
C71 C72 Li8 145.8(4) . . ?
N10 C73 C74 111.6(4) . . ?
N10 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
N10 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 N11 111.5(4) . . ?
C73 C74 Li7 80.6(3) . . ?
N11 C74 Li7 51.7(3) . . ?
C73 C74 H74A 109.3 . . ?
N11 C74 H74A 109.3 . . ?
Li7 C74 H74A 82.7 . . ?
C73 C74 H74B 109.3 . . ?
N11 C74 H74B 109.3 . . ?
Li7 C74 H74B 161.0 . . ?
H74A C74 H74B 108.0 . . ?
N11 C75 N12 118.8(4) . . ?
N11 C75 C76 120.8(4) . . ?
N12 C75 C76 120.4(4) . . ?
N11 C75 Li5 62.7(3) . . ?
N12 C75 Li5 63.2(3) . . ?
C76 C75 Li5 153.4(3) . . ?
C77 C76 C81 118.0(4) . . ?
C77 C76 C75 122.0(4) . . ?
C81 C76 C75 120.0(4) . . ?
C78 C77 C76 122.3(5) . . ?
C78 C77 H77 118.9 . . ?
C76 C77 H77 118.9 . . ?
C79 C78 C77 118.9(6) . . ?
C79 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C78 C79 C80 121.0(6) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C79 C80 C81 119.9(6) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C76 119.8(5) . . ?
C80 C81 H81 120.1 . . ?
C76 C81 H81 120.1 . . ?
Si4 C82 H82A 109.5 . . ?
Si4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si4 C83 H83A 109.5 . . ?
Si4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Si4 C84 H84A 109.5 . . ?
Si4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
Si4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O4 C86 C85 110.9(5) . . ?
O4 C86 H86A 109.5 . . ?
C85 C86 H86A 109.5 . . ?
O4 C86 H86B 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 108.0 . . ?
O4 C87 C88 113.4(4) . . ?
O4 C87 H87A 108.9 . . ?
C88 C87 H87A 108.9 . . ?
O4 C87 H87B 108.9 . . ?
C88 C87 H87B 108.9 . . ?
H87A C87 H87B 107.7 . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C91 O5 C90 C89 -115.7(10) . . . . ?
Li6 O5 C90 C89 48.3(11) . . . . ?
C90 O5 C91 C92 -49.3(13) . . . . ?
Li6 O5 C91 C92 145.6(8) . . . . ?
C91A O5 C90A C89A 154.7(11) . . . . ?
Li6 O5 C90A C89A -33.6(11) . . . . ?
C90A O5 C91A C92A 135.8(13) . . . . ?
Li6 O5 C91A C92A -35.7(19) . . . . ?
C95 O6 C94 C93 166.7(9) . . . . ?
Li8 O6 C94 C93 -33.9(13) . . . . ?
C94 O6 C95 C96 -165.3(9) . . . . ?
Li8 O6 C95 C96 34.3(11) . . . . ?
C95A O6 C94A C93A 105(3) . . . . ?
Li8 O6 C94A C93A -107(2) . . . . ?
C94A O6 C95A C96A -178(3) . . . . ?
Li8 O6 C95A C96A 80(3) . . . . ?
C47 O3 C46 C45 145.4(12) . . . . ?
Li4 O3 C46 C45 -35.8(14) . . . . ?
C46 O3 C47 C48 137.8(12) . . . . ?
Li4 O3 C47 C48 -41.0(15) . . . . ?
C47A O3 C46A C45A -111.0(11) . . . . ?
Li4 O3 C46A C45A 68.7(11) . . . . ?
C46A O3 C47A C48A -119.5(10) . . . . ?
Li4 O3 C47A C48A 60.8(11) . . . . ?
C43 O2 C42 C41 152.3(8) . . . . ?
Li2 O2 C42 C41 5.7(15) . . . . ?
C42 O2 C43 C44 72.3(12) . . . . ?
Li2 O2 C43 C44 -130.2(9) . . . . ?
C42 O2 C43 Li2 -157.5(7) . . . . ?
C43A O2 C42A C41A -92.7(13) . . . . ?
Li2 O2 C42A C41A 115.6(10) . . . . ?
C43A O2 C42A Li2 151.7(8) . . . . ?
C42A O2 C43A C44A -164.0(10) . . . . ?
Li2 O2 C43A C44A -26.4(18) . . . . ?
C18 Si1 N3 C9 -163.5(3) . . . . ?
C17 Si1 N3 C9 -45.1(4) . . . . ?
C16 Si1 N3 C9 79.7(4) . . . . ?
C18 Si1 N3 Li1 -15.1(3) . . . . ?
C17 Si1 N3 Li1 103.3(3) . . . . ?
C16 Si1 N3 Li1 -131.9(3) . . . . ?
C18 Si1 N3 Li2 70.4(4) . . . . ?
C17 Si1 N3 Li2 -171.2(3) . . . . ?
C16 Si1 N3 Li2 -46.4(4) . . . . ?
C34 Si2 N6 C27 -40.1(4) . . . . ?
C36 Si2 N6 C27 -158.2(4) . . . . ?
C35 Si2 N6 C27 84.6(4) . . . . ?
C34 Si2 N6 Li2 104.7(4) . . . . ?
C36 Si2 N6 Li2 -13.5(4) . . . . ?
C35 Si2 N6 Li2 -130.7(3) . . . . ?
C34 Si2 N6 Li1 -166.5(4) . . . . ?
C36 Si2 N6 Li1 75.4(4) . . . . ?
C35 Si2 N6 Li1 -41.8(4) . . . . ?
C66 Si3 N9 C57 167.0(4) . . . . ?
C64 Si3 N9 C57 47.4(4) . . . . ?
C65 Si3 N9 C57 -77.5(4) . . . . ?
C66 Si3 N9 Li5 16.4(4) . . . . ?
C64 Si3 N9 Li5 -103.2(4) . . . . ?
C65 Si3 N9 Li5 131.9(3) . . . . ?
C66 Si3 N9 Li6 -71.0(4) . . . . ?
C64 Si3 N9 Li6 169.4(4) . . . . ?
C65 Si3 N9 Li6 44.5(4) . . . . ?
C84 Si4 N12 C75 166.4(4) . . . . ?
C82 Si4 N12 C75 -76.0(4) . . . . ?
C83 Si4 N12 C75 48.2(4) . . . . ?
C84 Si4 N12 Li6 14.5(4) . . . . ?
C82 Si4 N12 Li6 132.1(3) . . . . ?
C83 Si4 N12 Li6 -103.7(4) . . . . ?
C84 Si4 N12 Li5 -73.0(4) . . . . ?
C82 Si4 N12 Li5 44.5(4) . . . . ?
C83 Si4 N12 Li5 168.8(3) . . . . ?
C6 C1 C2 C3 0.5(8) . . . . ?
Li4 C1 C2 C3 -104.4(8) . . . . ?
C1 C2 C3 C4 -2.4(9) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C6 1.1(9) . . . . ?
C7 N1 C6 C5 3.9(6) . . . . ?
Li4 N1 C6 C5 -136.6(5) . . . . ?
Li3 N1 C6 C5 149.4(5) . . . . ?
C7 N1 C6 C1 -178.5(4) . . . . ?
Li4 N1 C6 C1 41.0(5) . . . . ?
Li3 N1 C6 C1 -33.0(7) . . . . ?
C7 N1 C6 Li4 140.5(4) . . . . ?
Li3 N1 C6 Li4 -74.0(5) . . . . ?
C4 C5 C6 N1 174.9(5) . . . . ?
C4 C5 C6 C1 -2.8(7) . . . . ?
C4 C5 C6 Li4 103.9(8) . . . . ?
C2 C1 C6 N1 -175.9(4) . . . . ?
Li4 C1 C6 N1 -30.9(4) . . . . ?
C2 C1 C6 C5 2.1(7) . . . . ?
Li4 C1 C6 C5 147.0(4) . . . . ?
C2 C1 C6 Li4 -144.9(5) . . . . ?
C6 N1 C7 C8 -175.3(3) . . . . ?
Li4 N1 C7 C8 -50.2(6) . . . . ?
Li3 N1 C7 C8 27.5(4) . . . . ?
C6 N1 C7 Li3 157.2(4) . . . . ?
Li4 N1 C7 Li3 -77.7(5) . . . . ?
C9 N2 C8 C7 -155.1(4) . . . . ?
Li3 N2 C8 C7 52.7(4) . . . . ?
Li2 N2 C8 C7 -36.5(7) . . . . ?
C9 N2 C8 Li3 152.2(5) . . . . ?
Li2 N2 C8 Li3 -89.2(6) . . . . ?
N1 C7 C8 N2 -59.6(5) . . . . ?
Li3 C7 C8 N2 -38.3(3) . . . . ?
N1 C7 C8 Li3 -21.3(3) . . . . ?
C8 N2 C9 N3 175.7(3) . . . . ?
Li3 N2 C9 N3 -46.7(7) . . . . ?
Li2 N2 C9 N3 28.4(4) . . . . ?
C8 N2 C9 C10 -3.8(6) . . . . ?
Li3 N2 C9 C10 133.8(5) . . . . ?
Li2 N2 C9 C10 -151.1(4) . . . . ?
C8 N2 C9 Li2 147.3(4) . . . . ?
Li3 N2 C9 Li2 -75.2(5) . . . . ?
Si1 N3 C9 N2 -173.4(3) . . . . ?
Li1 N3 C9 N2 37.8(5) . . . . ?
Li2 N3 C9 N2 -29.5(4) . . . . ?
Si1 N3 C9 C10 6.1(5) . . . . ?
Li1 N3 C9 C10 -142.7(4) . . . . ?
Li2 N3 C9 C10 150.0(4) . . . . ?
Si1 N3 C9 Li2 -143.9(4) . . . . ?
Li1 N3 C9 Li2 67.3(3) . . . . ?
N2 C9 C10 C15 -74.6(5) . . . . ?
N3 C9 C10 C15 105.9(5) . . . . ?
Li2 C9 C10 C15 -170.5(7) . . . . ?
N2 C9 C10 C11 103.4(5) . . . . ?
N3 C9 C10 C11 -76.1(5) . . . . ?
Li2 C9 C10 C11 7.4(11) . . . . ?
C15 C10 C11 C12 -2.6(7) . . . . ?
C9 C10 C11 C12 179.5(4) . . . . ?
C10 C11 C12 C13 1.6(8) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C15 0.5(9) . . . . ?
C13 C14 C15 C10 -1.5(8) . . . . ?
C11 C10 C15 C14 2.5(7) . . . . ?
C9 C10 C15 C14 -179.5(4) . . . . ?
C24 C19 C20 C21 -2.3(9) . . . . ?
Li4 C19 C20 C21 -102.3(9) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C23 2.2(10) . . . . ?
C21 C22 C23 C24 -1.3(9) . . . . ?
C25 N4 C24 C19 -174.8(4) . . . . ?
Li4 N4 C24 C19 44.5(5) . . . . ?
Li3 N4 C24 C19 -31.2(7) . . . . ?
C25 N4 C24 C23 5.9(7) . . . . ?
Li4 N4 C24 C23 -134.7(5) . . . . ?
Li3 N4 C24 C23 149.5(5) . . . . ?
C25 N4 C24 Li4 140.6(5) . . . . ?
Li3 N4 C24 Li4 -75.8(5) . . . . ?
C20 C19 C24 N4 -176.2(5) . . . . ?
Li4 C19 C24 N4 -33.1(4) . . . . ?
C20 C19 C24 C23 3.2(7) . . . . ?
Li4 C19 C24 C23 146.2(5) . . . . ?
C20 C19 C24 Li4 -143.1(6) . . . . ?
C22 C23 C24 N4 177.9(5) . . . . ?
C22 C23 C24 C19 -1.4(7) . . . . ?
C22 C23 C24 Li4 107.6(8) . . . . ?
C24 N4 C25 C26 174.9(4) . . . . ?
Li4 N4 C25 C26 -59.7(6) . . . . ?
Li3 N4 C25 C26 19.9(5) . . . . ?
C24 N4 C25 Li3 155.0(5) . . . . ?
Li4 N4 C25 Li3 -79.6(5) . . . . ?
C27 N5 C26 C25 -142.7(4) . . . . ?
Li3 N5 C26 C25 59.7(4) . . . . ?
Li1 N5 C26 C25 -28.6(6) . . . . ?
C27 N5 C26 Li3 157.6(5) . . . . ?
Li1 N5 C26 Li3 -88.3(5) . . . . ?
N4 C25 C26 N5 -60.3(5) . . . . ?
Li3 C25 C26 N5 -44.7(3) . . . . ?
N4 C25 C26 Li3 -15.6(4) . . . . ?
C26 N5 C27 N6 178.2(4) . . . . ?
Li3 N5 C27 N6 -41.1(8) . . . . ?
Li1 N5 C27 N6 35.1(4) . . . . ?
C26 N5 C27 C28 -1.3(6) . . . . ?
Li3 N5 C27 C28 139.4(5) . . . . ?
Li1 N5 C27 C28 -144.4(4) . . . . ?
C26 N5 C27 Li1 143.1(4) . . . . ?
Li3 N5 C27 Li1 -76.2(6) . . . . ?
Si2 N6 C27 N5 178.6(3) . . . . ?
Li2 N6 C27 N5 30.9(5) . . . . ?
Li1 N6 C27 N5 -35.8(4) . . . . ?
Si2 N6 C27 C28 -1.9(6) . . . . ?
Li2 N6 C27 C28 -149.6(4) . . . . ?
Li1 N6 C27 C28 143.7(4) . . . . ?
Si2 N6 C27 Li1 -145.5(4) . . . . ?
Li2 N6 C27 Li1 66.7(3) . . . . ?
N5 C27 C28 C29 -74.2(5) . . . . ?
N6 C27 C28 C29 106.3(5) . . . . ?
Li1 C27 C28 C29 -166.1(6) . . . . ?
N5 C27 C28 C33 105.3(5) . . . . ?
N6 C27 C28 C33 -74.2(5) . . . . ?
Li1 C27 C28 C33 13.4(9) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C27 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 -2.0(8) . . . . ?
C29 C30 C31 C32 1.9(9) . . . . ?
C30 C31 C32 C33 -0.4(9) . . . . ?
C31 C32 C33 C28 -1.0(8) . . . . ?
C29 C28 C33 C32 0.8(7) . . . . ?
C27 C28 C33 C32 -178.7(4) . . . . ?
C39 O1 C38 C37 75.9(7) . . . . ?
Li1 O1 C38 C37 -120.3(6) . . . . ?
C38 O1 C39 C40 -177.3(5) . . . . ?
Li1 O1 C39 C40 21.2(8) . . . . ?
C54 C49 C50 C51 -1.9(10) . . . . ?
C49 C50 C51 C52 0.7(10) . . . . ?
C50 C51 C52 C53 0.7(10) . . . . ?
C51 C52 C53 C54 -0.9(9) . . . . ?
C51 C52 C53 Li8 99.7(9) . . . . ?
C55 N7 C54 C49 -7.0(7) . . . . ?
Li8 N7 C54 C49 131.8(6) . . . . ?
Li7 N7 C54 C49 -154.8(5) . . . . ?
C55 N7 C54 C53 176.5(4) . . . . ?
Li8 N7 C54 C53 -44.7(6) . . . . ?
Li7 N7 C54 C53 28.7(8) . . . . ?
C55 N7 C54 Li8 -138.7(5) . . . . ?
Li7 N7 C54 Li8 73.4(6) . . . . ?
C50 C49 C54 N7 -175.0(5) . . . . ?
C50 C49 C54 C53 1.6(8) . . . . ?
C50 C49 C54 Li8 -103.4(7) . . . . ?
C52 C53 C54 N7 176.7(5) . . . . ?
Li8 C53 C54 N7 34.5(4) . . . . ?
C52 C53 C54 C49 -0.2(8) . . . . ?
Li8 C53 C54 C49 -142.4(5) . . . . ?
C52 C53 C54 Li8 142.2(6) . . . . ?
C54 N7 C55 C56 177.0(4) . . . . ?
Li8 N7 C55 C56 56.5(6) . . . . ?
Li7 N7 C55 C56 -25.0(5) . . . . ?
C54 N7 C55 Li7 -158.0(6) . . . . ?
Li8 N7 C55 Li7 81.4(5) . . . . ?
C57 N8 C56 C55 163.1(4) . . . . ?
Li7 N8 C56 C55 -48.8(5) . . . . ?
Li6 N8 C56 C55 46.2(7) . . . . ?
C57 N8 C56 Li7 -148.1(5) . . . . ?
Li6 N8 C56 Li7 95.0(6) . . . . ?
N7 C55 C56 N8 54.5(6) . . . . ?
Li7 C55 C56 N8 35.8(4) . . . . ?
N7 C55 C56 Li7 18.7(4) . . . . ?
C56 N8 C57 N9 -173.3(4) . . . . ?
Li7 N8 C57 N9 52.7(7) . . . . ?
Li6 N8 C57 N9 -28.1(4) . . . . ?
C56 N8 C57 C58 6.6(6) . . . . ?
Li7 N8 C57 C58 -127.4(5) . . . . ?
Li6 N8 C57 C58 151.9(5) . . . . ?
C56 N8 C57 Li6 -145.3(4) . . . . ?
Li7 N8 C57 Li6 80.8(5) . . . . ?
Si3 N9 C57 N8 169.7(3) . . . . ?
Li5 N9 C57 N8 -38.9(5) . . . . ?
Li6 N9 C57 N8 28.3(4) . . . . ?
Si3 N9 C57 C58 -10.3(6) . . . . ?
Li5 N9 C57 C58 141.2(4) . . . . ?
Li6 N9 C57 C58 -151.7(5) . . . . ?
Si3 N9 C57 Li6 141.4(4) . . . . ?
Li5 N9 C57 Li6 -67.2(3) . . . . ?
N8 C57 C58 C59 77.8(6) . . . . ?
N9 C57 C58 C59 -102.2(5) . . . . ?
Li6 C57 C58 C59 167.7(8) . . . . ?
N8 C57 C58 C63 -102.1(5) . . . . ?
N9 C57 C58 C63 77.8(6) . . . . ?
Li6 C57 C58 C63 -12.2(12) . . . . ?
C63 C58 C59 C60 -0.1(7) . . . . ?
C57 C58 C59 C60 -180.0(4) . . . . ?
C58 C59 C60 C61 0.2(9) . . . . ?
C59 C60 C61 C62 -0.3(12) . . . . ?
C60 C61 C62 C63 0.2(13) . . . . ?
C59 C58 C63 C62 -0.1(7) . . . . ?
C57 C58 C63 C62 179.9(5) . . . . ?
C61 C62 C63 C58 0.0(10) . . . . ?
C72 C67 C68 C69 -0.4(9) . . . . ?
C67 C68 C69 C70 0.8(9) . . . . ?
C68 C69 C70 C71 -2.1(10) . . . . ?
C69 C70 C71 C72 2.9(9) . . . . ?
C73 N10 C72 C67 170.9(4) . . . . ?
Li8 N10 C72 C67 -44.9(6) . . . . ?
Li7 N10 C72 C67 36.0(8) . . . . ?
C73 N10 C72 C71 -8.1(7) . . . . ?
Li8 N10 C72 C71 136.1(5) . . . . ?
Li7 N10 C72 C71 -143.0(5) . . . . ?
C73 N10 C72 Li8 -144.2(5) . . . . ?
Li7 N10 C72 Li8 80.9(5) . . . . ?
C68 C67 C72 N10 -177.9(5) . . . . ?
C68 C67 C72 C71 1.2(8) . . . . ?
C68 C67 C72 Li8 151.0(5) . . . . ?
C70 C71 C72 N10 176.6(5) . . . . ?
C70 C71 C72 C67 -2.4(8) . . . . ?
C70 C71 C72 Li8 -119.8(8) . . . . ?
C72 N10 C73 C74 -165.8(4) . . . . ?
Li8 N10 C73 C74 61.1(6) . . . . ?
Li7 N10 C73 C74 -19.3(5) . . . . ?
N10 C73 C74 N11 57.1(5) . . . . ?
N10 C73 C74 Li7 14.9(4) . . . . ?
C75 N11 C74 C73 154.3(4) . . . . ?
Li7 N11 C74 C73 -57.7(5) . . . . ?
Li5 N11 C74 C73 33.8(7) . . . . ?
C75 N11 C74 Li7 -148.0(5) . . . . ?
Li5 N11 C74 Li7 91.5(5) . . . . ?
C74 N11 C75 N12 -176.2(4) . . . . ?
Li7 N11 C75 N12 52.1(7) . . . . ?
Li5 N11 C75 N12 -30.5(4) . . . . ?
C74 N11 C75 C76 4.0(6) . . . . ?
Li7 N11 C75 C76 -127.6(5) . . . . ?
Li5 N11 C75 C76 149.8(4) . . . . ?
C74 N11 C75 Li5 -145.8(4) . . . . ?
Li7 N11 C75 Li5 82.6(5) . . . . ?
Si4 N12 C75 N11 170.4(3) . . . . ?
Li6 N12 C75 N11 -36.2(5) . . . . ?
Li5 N12 C75 N11 30.3(4) . . . . ?
Si4 N12 C75 C76 -9.8(6) . . . . ?
Li6 N12 C75 C76 143.6(4) . . . . ?
Li5 N12 C75 C76 -149.9(4) . . . . ?
Si4 N12 C75 Li5 140.1(4) . . . . ?
Li6 N12 C75 Li5 -66.5(3) . . . . ?
N11 C75 C76 C77 -95.0(6) . . . . ?
N12 C75 C76 C77 85.2(6) . . . . ?
Li5 C75 C76 C77 -5.0(11) . . . . ?
N11 C75 C76 C81 85.2(6) . . . . ?
N12 C75 C76 C81 -94.6(6) . . . . ?
Li5 C75 C76 C81 175.2(7) . . . . ?
C81 C76 C77 C78 2.1(8) . . . . ?
C75 C76 C77 C78 -177.7(5) . . . . ?
C76 C77 C78 C79 -1.4(9) . . . . ?
C77 C78 C79 C80 1.9(10) . . . . ?
C78 C79 C80 C81 -3.3(11) . . . . ?
C79 C80 C81 C76 4.0(10) . . . . ?
C77 C76 C81 C80 -3.4(8) . . . . ?
C75 C76 C81 C80 176.4(5) . . . . ?
C87 O4 C86 C85 -178.9(5) . . . . ?
Li5 O4 C86 C85 -17.6(7) . . . . ?
C86 O4 C87 C88 -76.2(6) . . . . ?
Li5 O4 C87 C88 121.5(5) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.046


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 266 49 ' '
2 0.254 0.426 0.814 13 1 ' '
3 0.356 0.312 0.141 31 2 ' '
4 0.644 0.688 0.859 30 3 ' '
5 0.746 0.574 0.186 13 1 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_150708c-15_a
_database_code_depnum_ccdc_archive 'CCDC 1486171'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 N6 Si2 Zr'
_chemical_formula_weight         710.19

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'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C c'

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'

_cell_length_a                   34.8268(12)
_cell_length_b                   9.1327(3)
_cell_length_c                   24.1978(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5720(10)
_cell_angle_gamma                90.00
_cell_volume                     7337.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      27.58

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8733
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36230
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         28.31
_reflns_number_total             15609
_reflns_number_gt                12648
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.6398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         15609
_refine_ls_number_parameters     822
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.0994
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.368633(11) 0.09442(4) 0.011528(13) 0.02609(9) Uani 1 1 d . . .
Si1 Si 0.43633(4) -0.10524(13) 0.13443(5) 0.0343(3) Uani 1 1 d . . .
Si2 Si 0.39978(4) -0.07336(14) -0.10631(6) 0.0402(3) Uani 1 1 d . . .
N1 N 0.30903(11) 0.1206(4) -0.04688(14) 0.0332(8) Uani 1 1 d . . .
N2 N 0.33501(11) -0.1162(3) 0.00874(14) 0.0308(7) Uani 1 1 d . . .
N3 N 0.39143(12) -0.0734(4) 0.07963(16) 0.0315(8) Uani 1 1 d . . .
N4 N 0.37154(12) 0.2752(4) 0.06907(15) 0.0329(8) Uani 1 1 d . . .
N5 N 0.41993(11) 0.2385(4) 0.00945(14) 0.0314(8) Uani 1 1 d . . .
N6 N 0.39968(11) 0.0613(4) -0.05534(14) 0.0310(8) Uani 1 1 d . . .
C1 C 0.31884(14) 0.3751(5) -0.0670(2) 0.0427(11) Uani 1 1 d . . .
H1 H 0.3334 0.3888 -0.0273 0.051 Uiso 1 1 calc R . .
C2 C 0.31426(16) 0.4919(6) -0.1054(2) 0.0542(14) Uani 1 1 d . . .
H2 H 0.3260 0.5840 -0.0918 0.065 Uiso 1 1 calc R . .
C3 C 0.29262(17) 0.4750(7) -0.1636(2) 0.0564(14) Uani 1 1 d . . .
H3 H 0.2896 0.5546 -0.1898 0.068 Uiso 1 1 calc R . .
C4 C 0.27588(16) 0.3427(7) -0.1823(2) 0.0552(15) Uani 1 1 d . . .
H4 H 0.2609 0.3313 -0.2220 0.066 Uiso 1 1 calc R . .
C5 C 0.27997(13) 0.2221(6) -0.14485(18) 0.0429(11) Uani 1 1 d . . .
H5 H 0.2678 0.1312 -0.1593 0.051 Uiso 1 1 calc R . .
C6 C 0.30202(13) 0.2361(5) -0.08635(18) 0.0343(10) Uani 1 1 d . . .
C7 C 0.28203(14) -0.0050(5) -0.06414(19) 0.0414(11) Uani 1 1 d . . .
H7A H 0.2858 -0.0511 -0.0992 0.050 Uiso 1 1 calc R . .
H7B H 0.2537 0.0279 -0.0736 0.050 Uiso 1 1 calc R . .
C8 C 0.29097(13) -0.1150(5) -0.01533(19) 0.0381(10) Uani 1 1 d . . .
H8A H 0.2783 -0.0851 0.0145 0.046 Uiso 1 1 calc R . .
H8B H 0.2808 -0.2132 -0.0300 0.046 Uiso 1 1 calc R . .
C9 C 0.35472(13) -0.1368(4) 0.06444(18) 0.0286(9) Uani 1 1 d . . .
C10 C 0.33653(12) -0.2089(4) 0.10562(17) 0.0293(9) Uani 1 1 d . . .
C11 C 0.31460(14) -0.3378(5) 0.08934(19) 0.0373(10) Uani 1 1 d . . .
H11 H 0.3113 -0.3783 0.0520 0.045 Uiso 1 1 calc R . .
C12 C 0.29777(16) -0.4066(5) 0.1269(2) 0.0457(12) Uani 1 1 d . . .
H12 H 0.2830 -0.4949 0.1158 0.055 Uiso 1 1 calc R . .
C13 C 0.30244(16) -0.3467(5) 0.1810(2) 0.0491(13) Uani 1 1 d . . .
H13 H 0.2911 -0.3951 0.2071 0.059 Uiso 1 1 calc R . .
C14 C 0.32323(16) -0.2180(5) 0.1974(2) 0.0463(12) Uani 1 1 d . . .
H14 H 0.3256 -0.1766 0.2343 0.056 Uiso 1 1 calc R . .
C15 C 0.34075(14) -0.1485(5) 0.15976(19) 0.0365(10) Uani 1 1 d . . .
H15 H 0.3555 -0.0603 0.1711 0.044 Uiso 1 1 calc R . .
C16 C 0.43585(17) -0.2745(6) 0.1764(2) 0.0649(17) Uani 1 1 d . . .
H16A H 0.4166 -0.2632 0.1984 0.097 Uiso 1 1 d R . .
H16B H 0.4628 -0.2917 0.2032 0.097 Uiso 1 1 d R . .
H16C H 0.4279 -0.3579 0.1499 0.097 Uiso 1 1 d R . .
C17 C 0.4499(2) 0.0531(7) 0.1834(3) 0.103(3) Uani 1 1 d . . .
H17A H 0.4509 0.1413 0.1608 0.155 Uiso 1 1 calc R . .
H17B H 0.4764 0.0364 0.2117 0.155 Uiso 1 1 calc R . .
H17C H 0.4297 0.0659 0.2037 0.155 Uiso 1 1 calc R . .
C18 C 0.47477(19) -0.1257(10) 0.0963(3) 0.104(3) Uani 1 1 d . . .
H18A H 0.4723 -0.2228 0.0783 0.157 Uiso 1 1 calc R . .
H18B H 0.5017 -0.1150 0.1241 0.157 Uiso 1 1 calc R . .
H18C H 0.4707 -0.0502 0.0663 0.157 Uiso 1 1 calc R . .
C19 C 0.31230(14) 0.2036(5) 0.09369(19) 0.0353(9) Uani 1 1 d . . .
H19 H 0.3006 0.1713 0.0549 0.042 Uiso 1 1 calc R . .
C20 C 0.29098(16) 0.1872(5) 0.1330(2) 0.0434(11) Uani 1 1 d . . .
H20 H 0.2650 0.1439 0.1210 0.052 Uiso 1 1 calc R . .
C21 C 0.30692(18) 0.2327(5) 0.1894(2) 0.0498(13) Uani 1 1 d . . .
H21 H 0.2924 0.2188 0.2165 0.060 Uiso 1 1 calc R . .
C22 C 0.34392(17) 0.2982(5) 0.20598(19) 0.0461(12) Uani 1 1 d . . .
H22 H 0.3547 0.3323 0.2447 0.055 Uiso 1 1 calc R . .
C23 C 0.36604(16) 0.3161(5) 0.16750(19) 0.0399(11) Uani 1 1 d . . .
H23 H 0.3917 0.3619 0.1800 0.048 Uiso 1 1 calc R . .
C24 C 0.35056(14) 0.2663(4) 0.10946(17) 0.0324(9) Uani 1 1 d . . .
C25 C 0.40500(15) 0.3820(5) 0.08134(18) 0.0387(10) Uani 1 1 d . . .
H25A H 0.4268 0.3514 0.1162 0.046 Uiso 1 1 calc R . .
H25B H 0.3954 0.4798 0.0889 0.046 Uiso 1 1 calc R . .
C26 C 0.42074(15) 0.3893(5) 0.02948(18) 0.0368(10) Uani 1 1 d . . .
H26A H 0.4033 0.4524 -0.0012 0.044 Uiso 1 1 calc R . .
H26B H 0.4485 0.4287 0.0408 0.044 Uiso 1 1 calc R . .
C27 C 0.41545(12) 0.1959(5) -0.04461(17) 0.0296(9) Uani 1 1 d . . .
C28 C 0.42451(13) 0.2927(5) -0.08841(17) 0.0320(9) Uani 1 1 d . . .
C29 C 0.39647(14) 0.3112(5) -0.14269(18) 0.0395(10) Uani 1 1 d . . .
H29 H 0.3711 0.2630 -0.1518 0.047 Uiso 1 1 calc R . .
C30 C 0.40557(17) 0.4005(5) -0.1837(2) 0.0470(12) Uani 1 1 d . . .
H30 H 0.3864 0.4140 -0.2207 0.056 Uiso 1 1 calc R . .
C31 C 0.44247(17) 0.4691(6) -0.1703(2) 0.0507(13) Uani 1 1 d . . .
H31 H 0.4488 0.5294 -0.1984 0.061 Uiso 1 1 calc R . .
C32 C 0.47008(17) 0.4513(6) -0.1170(2) 0.0532(13) Uani 1 1 d . . .
H32 H 0.4955 0.4987 -0.1085 0.064 Uiso 1 1 calc R . .
C33 C 0.46141(14) 0.3650(5) -0.0753(2) 0.0387(10) Uani 1 1 d . . .
H33 H 0.4805 0.3551 -0.0380 0.046 Uiso 1 1 calc R . .
C34 C 0.43546(19) -0.0317(8) -0.1485(3) 0.0696(17) Uani 1 1 d . . .
H34A H 0.4221 0.0318 -0.1813 0.104 Uiso 1 1 calc R . .
H34B H 0.4437 -0.1231 -0.1628 0.104 Uiso 1 1 calc R . .
H34C H 0.4593 0.0182 -0.1233 0.104 Uiso 1 1 calc R . .
C35 C 0.3485(2) -0.0971(8) -0.1568(3) 0.078(2) Uani 1 1 d . . .
H35A H 0.3308 -0.1366 -0.1357 0.117 Uiso 1 1 calc R . .
H35B H 0.3493 -0.1652 -0.1878 0.117 Uiso 1 1 calc R . .
H35C H 0.3381 -0.0022 -0.1738 0.117 Uiso 1 1 calc R . .
C36 C 0.4155(2) -0.2440(6) -0.0648(3) 0.0745(19) Uani 1 1 d . . .
H36A H 0.4431 -0.2329 -0.0389 0.112 Uiso 1 1 calc R . .
H36B H 0.4146 -0.3252 -0.0917 0.112 Uiso 1 1 calc R . .
H36C H 0.3973 -0.2646 -0.0418 0.112 Uiso 1 1 calc R . .
Zr2 Zr 0.120553(11) 0.38322(4) 0.490560(14) 0.02786(9) Uani 1 1 d . . .
Si3 Si 0.18360(4) 0.58073(16) 0.41778(6) 0.0443(3) Uani 1 1 d U . .
Si4 Si 0.15555(4) 0.56176(14) 0.63358(5) 0.0360(3) Uani 1 1 d . . .
N7 N 0.06213(10) 0.3552(4) 0.50187(14) 0.0314(8) Uani 1 1 d . . .
N8 N 0.08666(10) 0.5940(4) 0.46642(14) 0.0296(7) Uani 1 1 d . . .
N9 N 0.14045(11) 0.5474(4) 0.43822(15) 0.0343(8) Uani 1 1 d . . .
N10 N 0.12260(12) 0.1972(4) 0.43725(15) 0.0350(9) Uani 1 1 d . . .
N11 N 0.17336(10) 0.2448(4) 0.53676(14) 0.0318(8) Uani 1 1 d . . .
N12 N 0.15336(11) 0.4246(4) 0.58322(14) 0.0324(8) Uani 1 1 d . . .
C37 C 0.03303(14) 0.2486(6) 0.57423(19) 0.0466(12) Uani 1 1 d . . .
H37 H 0.0219 0.3402 0.5800 0.056 Uiso 1 1 calc R . .
C38 C 0.02758(19) 0.1271(8) 0.6051(2) 0.0624(17) Uani 1 1 d . . .
H38 H 0.0124 0.1365 0.6316 0.075 Uiso 1 1 calc R . .
C39 C 0.0434(2) -0.0061(9) 0.5983(3) 0.079(2) Uani 1 1 d . . .
H39 H 0.0397 -0.0875 0.6206 0.095 Uiso 1 1 calc R . .
C40 C 0.06467(18) -0.0221(7) 0.5591(3) 0.0672(17) Uani 1 1 d . . .
H40 H 0.0756 -0.1146 0.5542 0.081 Uiso 1 1 calc R . .
C41 C 0.07009(15) 0.0980(6) 0.5268(2) 0.0502(13) Uani 1 1 d . . .
H41 H 0.0842 0.0856 0.4991 0.060 Uiso 1 1 calc R . .
C42 C 0.05507(13) 0.2370(5) 0.53417(18) 0.0369(10) Uani 1 1 d . . .
C43 C 0.03603(14) 0.4842(5) 0.49902(19) 0.0389(10) Uani 1 1 d . . .
H43A H 0.0424 0.5306 0.5377 0.047 Uiso 1 1 calc R . .
H43B H 0.0074 0.4535 0.4872 0.047 Uiso 1 1 calc R . .
C44 C 0.04269(13) 0.5927(5) 0.4557(2) 0.0362(10) Uani 1 1 d . . .
H44A H 0.0286 0.5610 0.4155 0.043 Uiso 1 1 calc R . .
H44B H 0.0328 0.6911 0.4620 0.043 Uiso 1 1 calc R . .
C45 C 0.10385(14) 0.6113(4) 0.42462(19) 0.0277(9) Uani 1 1 d . . .
C46 C 0.08390(12) 0.6844(5) 0.36902(17) 0.0295(9) Uani 1 1 d . . .
C47 C 0.08286(15) 0.6210(5) 0.3165(2) 0.0399(10) Uani 1 1 d . . .
H47 H 0.0961 0.5303 0.3160 0.048 Uiso 1 1 calc R . .
C48 C 0.06267(17) 0.6891(6) 0.2650(2) 0.0531(13) Uani 1 1 d . . .
H48 H 0.0616 0.6446 0.2291 0.064 Uiso 1 1 calc R . .
C49 C 0.04411(18) 0.8214(6) 0.2658(2) 0.0558(14) Uani 1 1 d . . .
H49 H 0.0306 0.8687 0.2303 0.067 Uiso 1 1 calc R . .
C50 C 0.04474(15) 0.8859(5) 0.3170(2) 0.0454(12) Uani 1 1 d . . .
H50 H 0.0318 0.9775 0.3169 0.054 Uiso 1 1 calc R . .
C51 C 0.06434(13) 0.8177(5) 0.36929(19) 0.0355(9) Uani 1 1 d . . .
H51 H 0.0644 0.8614 0.4049 0.043 Uiso 1 1 calc R . .
C52 C 0.1783(2) 0.7386(7) 0.3694(4) 0.095(3) Uani 1 1 d . . .
H52A H 0.1614 0.7119 0.3305 0.142 Uiso 1 1 calc R . .
H52B H 0.2049 0.7687 0.3677 0.142 Uiso 1 1 calc R . .
H52C H 0.1658 0.8198 0.3841 0.142 Uiso 1 1 calc R . .
C53 C 0.1958(3) 0.4232(8) 0.3789(4) 0.095(2) Uani 1 1 d U . .
H53A H 0.1905 0.3322 0.3968 0.142 Uiso 1 1 calc R . .
H53B H 0.2244 0.4271 0.3810 0.142 Uiso 1 1 calc R . .
H53C H 0.1792 0.4262 0.3382 0.142 Uiso 1 1 calc R . .
C54 C 0.2235(3) 0.6152(9) 0.4850(3) 0.0986(17) Uani 1 1 d U . .
H54A H 0.2174 0.7051 0.5030 0.148 Uiso 1 1 calc R . .
H54B H 0.2492 0.6264 0.4768 0.148 Uiso 1 1 calc R . .
H54C H 0.2252 0.5327 0.5116 0.148 Uiso 1 1 calc R . .
C55 C 0.06146(14) 0.2682(5) 0.36468(19) 0.0368(10) Uani 1 1 d . . .
H55 H 0.0507 0.2967 0.3947 0.044 Uiso 1 1 calc R . .
C56 C 0.03871(15) 0.2877(5) 0.3075(2) 0.0444(11) Uani 1 1 d . . .
H56 H 0.0126 0.3300 0.2988 0.053 Uiso 1 1 calc R . .
C57 C 0.05326(16) 0.2467(5) 0.2630(2) 0.0478(12) Uani 1 1 d . . .
H57 H 0.0378 0.2626 0.2238 0.057 Uiso 1 1 calc R . .
C58 C 0.09101(16) 0.1817(5) 0.2764(2) 0.0467(12) Uani 1 1 d . . .
H58 H 0.1009 0.1515 0.2457 0.056 Uiso 1 1 calc R . .
C59 C 0.11447(16) 0.1597(5) 0.3328(2) 0.0420(11) Uani 1 1 d . . .
H59 H 0.1400 0.1134 0.3407 0.050 Uiso 1 1 calc R . .
C60 C 0.10027(14) 0.2068(5) 0.37916(18) 0.0366(10) Uani 1 1 d . . .
C61 C 0.15729(15) 0.0964(5) 0.4527(2) 0.0417(11) Uani 1 1 d . . .
H61A H 0.1780 0.1307 0.4353 0.050 Uiso 1 1 calc R . .
H61B H 0.1486 -0.0029 0.4376 0.050 Uiso 1 1 calc R . .
C62 C 0.17471(14) 0.0921(4) 0.51884(19) 0.0372(10) Uani 1 1 d . . .
H62A H 0.1582 0.0288 0.5360 0.045 Uiso 1 1 calc R . .
H62B H 0.2027 0.0550 0.5307 0.045 Uiso 1 1 calc R . .
C63 C 0.16928(12) 0.2882(5) 0.58670(18) 0.0330(9) Uani 1 1 d . . .
C64 C 0.17752(14) 0.1956(5) 0.63955(18) 0.0354(10) Uani 1 1 d . . .
C65 C 0.14895(16) 0.1789(6) 0.6684(2) 0.0466(12) Uani 1 1 d . . .
H65 H 0.1237 0.2268 0.6543 0.056 Uiso 1 1 calc R . .
C66 C 0.1571(2) 0.0929(6) 0.7173(2) 0.0572(15) Uani 1 1 d . . .
H66 H 0.1374 0.0816 0.7369 0.069 Uiso 1 1 calc R . .
C67 C 0.1936(2) 0.0235(6) 0.7380(2) 0.0590(15) Uani 1 1 d . . .
H67 H 0.1991 -0.0344 0.7721 0.071 Uiso 1 1 calc R . .
C68 C 0.22214(18) 0.0373(5) 0.7095(2) 0.0546(14) Uani 1 1 d . . .
H68 H 0.2473 -0.0111 0.7241 0.066 Uiso 1 1 calc R . .
C69 C 0.21423(16) 0.1225(5) 0.6593(2) 0.0408(11) Uani 1 1 d . . .
H69 H 0.2336 0.1303 0.6390 0.049 Uiso 1 1 calc R . .
C70 C 0.1613(2) 0.7352(5) 0.5969(2) 0.0588(15) Uani 1 1 d . . .
H70A H 0.1869 0.7338 0.5878 0.088 Uiso 1 1 calc R . .
H70B H 0.1611 0.8181 0.6225 0.088 Uiso 1 1 calc R . .
H70C H 0.1390 0.7453 0.5609 0.088 Uiso 1 1 calc R . .
C71 C 0.10837(19) 0.5689(7) 0.6545(3) 0.0693(18) Uani 1 1 d . . .
H71A H 0.0851 0.5621 0.6196 0.104 Uiso 1 1 calc R . .
H71B H 0.1073 0.6615 0.6744 0.104 Uiso 1 1 calc R . .
H71C H 0.1079 0.4870 0.6804 0.104 Uiso 1 1 calc R . .
C72 C 0.19993(19) 0.5378(7) 0.6986(2) 0.0673(17) Uani 1 1 d . . .
H72A H 0.1967 0.4481 0.7190 0.101 Uiso 1 1 calc R . .
H72B H 0.2021 0.6221 0.7244 0.101 Uiso 1 1 calc R . .
H72C H 0.2244 0.5306 0.6866 0.101 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N4 2.143(3) . ?
Zr1 N1 2.143(3) . ?
Zr1 N3 2.215(4) . ?
Zr1 N6 2.221(3) . ?
Zr1 N5 2.231(3) . ?
Zr1 N2 2.242(3) . ?
Zr1 C27 2.589(4) . ?
Zr1 C9 2.590(4) . ?
Si1 N3 1.742(4) . ?
Si1 C17 1.838(6) . ?
Si1 C18 1.851(7) . ?
Si1 C16 1.852(5) . ?
Si2 N6 1.743(4) . ?
Si2 C36 1.846(6) . ?
Si2 C35 1.848(6) . ?
Si2 C34 1.869(6) . ?
N1 C6 1.394(5) . ?
N1 C7 1.462(5) . ?
N2 C9 1.329(5) . ?
N2 C8 1.467(5) . ?
N3 C9 1.350(5) . ?
N4 C24 1.388(5) . ?
N4 C25 1.479(6) . ?
N5 C27 1.328(5) . ?
N5 C26 1.458(5) . ?
N6 C27 1.339(5) . ?
C1 C2 1.393(6) . ?
C1 C6 1.417(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.510(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.486(5) . ?
C10 C15 1.388(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.373(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.382(6) . ?
C19 C24 1.393(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.419(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.515(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(5) . ?
C28 C29 1.390(6) . ?
C28 C33 1.393(6) . ?
C29 C30 1.392(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.366(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Zr2 N10 2.147(4) . ?
Zr2 N7 2.149(3) . ?
Zr2 N9 2.205(4) . ?
Zr2 N12 2.220(3) . ?
Zr2 N11 2.234(3) . ?
Zr2 N8 2.241(3) . ?
Zr2 C63 2.581(4) . ?
Zr2 C45 2.581(4) . ?
Si3 N9 1.745(4) . ?
Si3 C54 1.819(7) . ?
Si3 C52 1.831(6) . ?
Si3 C53 1.838(7) . ?
Si4 N12 1.733(4) . ?
Si4 C72 1.855(5) . ?
Si4 C70 1.856(5) . ?
Si4 C71 1.860(6) . ?
N7 C42 1.398(5) . ?
N7 C43 1.477(6) . ?
N8 C45 1.331(5) . ?
N8 C44 1.474(5) . ?
N9 C45 1.349(5) . ?
N10 C60 1.389(5) . ?
N10 C61 1.474(6) . ?
N11 C63 1.320(5) . ?
N11 C62 1.466(5) . ?
N12 C63 1.356(5) . ?
C37 C38 1.382(7) . ?
C37 C42 1.410(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.392(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(7) . ?
C41 H41 0.9500 . ?
C43 C44 1.510(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.474(6) . ?
C46 C47 1.386(6) . ?
C46 C51 1.396(6) . ?
C47 C48 1.381(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.391(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.383(6) . ?
C55 C60 1.406(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.372(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.421(6) . ?
C59 H59 0.9500 . ?
C61 C62 1.531(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.487(6) . ?
C64 C65 1.385(7) . ?
C64 C69 1.393(6) . ?
C65 C66 1.377(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.371(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.376(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.398(7) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Zr1 N1 100.88(14) . . ?
N4 Zr1 N3 96.53(14) . . ?
N1 Zr1 N3 128.78(13) . . ?
N4 Zr1 N6 129.82(13) . . ?
N1 Zr1 N6 97.03(13) . . ?
N3 Zr1 N6 107.69(13) . . ?
N4 Zr1 N5 71.29(13) . . ?
N1 Zr1 N5 122.82(13) . . ?
N3 Zr1 N5 108.37(13) . . ?
N6 Zr1 N5 59.65(12) . . ?
N4 Zr1 N2 127.04(13) . . ?
N1 Zr1 N2 71.51(13) . . ?
N3 Zr1 N2 59.70(13) . . ?
N6 Zr1 N2 103.06(13) . . ?
N5 Zr1 N2 156.85(13) . . ?
N4 Zr1 C27 98.71(14) . . ?
N1 Zr1 C27 104.60(13) . . ?
N3 Zr1 C27 119.81(13) . . ?
N6 Zr1 C27 31.16(13) . . ?
N5 Zr1 C27 30.86(12) . . ?
N2 Zr1 C27 134.22(13) . . ?
N4 Zr1 C9 106.64(13) . . ?
N1 Zr1 C9 97.39(13) . . ?
N3 Zr1 C9 31.41(13) . . ?
N6 Zr1 C9 117.00(13) . . ?
N5 Zr1 C9 139.67(13) . . ?
N2 Zr1 C9 30.85(12) . . ?
C27 Zr1 C9 142.45(13) . . ?
N3 Si1 C17 110.9(2) . . ?
N3 Si1 C18 104.8(2) . . ?
C17 Si1 C18 108.4(4) . . ?
N3 Si1 C16 113.7(2) . . ?
C17 Si1 C16 110.3(3) . . ?
C18 Si1 C16 108.5(3) . . ?
N6 Si2 C36 105.9(2) . . ?
N6 Si2 C35 110.0(2) . . ?
C36 Si2 C35 109.3(3) . . ?
N6 Si2 C34 112.7(2) . . ?
C36 Si2 C34 109.4(3) . . ?
C35 Si2 C34 109.4(3) . . ?
C6 N1 C7 115.7(3) . . ?
C6 N1 Zr1 118.1(3) . . ?
C7 N1 Zr1 120.8(3) . . ?
C9 N2 C8 124.2(4) . . ?
C9 N2 Zr1 89.2(2) . . ?
C8 N2 Zr1 118.7(3) . . ?
C9 N3 Si1 134.0(3) . . ?
C9 N3 Zr1 89.8(3) . . ?
Si1 N3 Zr1 136.0(2) . . ?
C24 N4 C25 116.6(3) . . ?
C24 N4 Zr1 118.7(3) . . ?
C25 N4 Zr1 121.2(3) . . ?
C27 N5 C26 126.1(3) . . ?
C27 N5 Zr1 89.6(2) . . ?
C26 N5 Zr1 119.0(3) . . ?
C27 N6 Si2 134.2(3) . . ?
C27 N6 Zr1 89.7(2) . . ?
Si2 N6 Zr1 135.81(19) . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 122.2(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C6 C5 123.6(4) . . ?
N1 C6 C1 118.8(4) . . ?
C5 C6 C1 117.6(4) . . ?
N1 C7 C8 109.6(3) . . ?
N1 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 C7 105.0(3) . . ?
N2 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
N2 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 N3 111.8(4) . . ?
N2 C9 C10 123.3(4) . . ?
N3 C9 C10 124.6(4) . . ?
N2 C9 Zr1 59.9(2) . . ?
N3 C9 Zr1 58.8(2) . . ?
C10 C9 Zr1 150.9(3) . . ?
C15 C10 C11 119.7(4) . . ?
C15 C10 C9 120.8(4) . . ?
C11 C10 C9 119.5(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 119.6(4) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
Si1 C16 H16A 109.3 . . ?
Si1 C16 H16B 109.4 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.7 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.6(4) . . ?
C20 C19 H19 119.2 . . ?
C24 C19 H19 119.2 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N4 C24 C19 119.6(4) . . ?
N4 C24 C23 123.7(4) . . ?
C19 C24 C23 116.7(4) . . ?
N4 C25 C26 108.8(3) . . ?
N4 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
N4 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
N5 C26 C25 105.0(3) . . ?
N5 C26 H26A 110.8 . . ?
C25 C26 H26A 110.8 . . ?
N5 C26 H26B 110.8 . . ?
C25 C26 H26B 110.8 . . ?
H26A C26 H26B 108.8 . . ?
N5 C27 N6 112.3(3) . . ?
N5 C27 C28 122.8(4) . . ?
N6 C27 C28 124.8(4) . . ?
N5 C27 Zr1 59.5(2) . . ?
N6 C27 Zr1 59.1(2) . . ?
C28 C27 Zr1 153.0(3) . . ?
C29 C28 C33 119.6(4) . . ?
C29 C28 C27 120.4(4) . . ?
C33 C28 C27 119.9(4) . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.5(4) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.7(5) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N10 Zr2 N7 100.76(14) . . ?
N10 Zr2 N9 96.88(14) . . ?
N7 Zr2 N9 128.91(13) . . ?
N10 Zr2 N12 129.88(13) . . ?
N7 Zr2 N12 96.31(13) . . ?
N9 Zr2 N12 108.01(13) . . ?
N10 Zr2 N11 71.41(13) . . ?
N7 Zr2 N11 122.49(13) . . ?
N9 Zr2 N11 108.56(13) . . ?
N12 Zr2 N11 59.73(12) . . ?
N10 Zr2 N8 129.30(13) . . ?
N7 Zr2 N8 72.01(13) . . ?
N9 Zr2 N8 59.89(12) . . ?
N12 Zr2 N8 100.77(12) . . ?
N11 Zr2 N8 154.93(13) . . ?
N10 Zr2 C63 98.25(14) . . ?
N7 Zr2 C63 103.61(13) . . ?
N9 Zr2 C63 120.74(13) . . ?
N12 Zr2 C63 31.68(13) . . ?
N11 Zr2 C63 30.75(12) . . ?
N8 Zr2 C63 132.44(13) . . ?
N10 Zr2 C45 108.03(14) . . ?
N7 Zr2 C45 97.44(14) . . ?
N9 Zr2 C45 31.52(13) . . ?
N12 Zr2 C45 115.98(13) . . ?
N11 Zr2 C45 139.82(14) . . ?
N8 Zr2 C45 31.03(13) . . ?
C63 Zr2 C45 142.43(14) . . ?
N9 Si3 C54 105.5(3) . . ?
N9 Si3 C52 112.9(2) . . ?
C54 Si3 C52 109.7(4) . . ?
N9 Si3 C53 111.2(3) . . ?
C54 Si3 C53 111.2(4) . . ?
C52 Si3 C53 106.5(4) . . ?
N12 Si4 C72 111.1(2) . . ?
N12 Si4 C70 105.6(2) . . ?
C72 Si4 C70 108.9(3) . . ?
N12 Si4 C71 111.2(2) . . ?
C72 Si4 C71 110.6(3) . . ?
C70 Si4 C71 109.4(3) . . ?
C42 N7 C43 115.6(4) . . ?
C42 N7 Zr2 119.8(3) . . ?
C43 N7 Zr2 119.5(3) . . ?
C45 N8 C44 123.3(4) . . ?
C45 N8 Zr2 88.7(2) . . ?
C44 N8 Zr2 118.4(3) . . ?
C45 N9 Si3 133.3(3) . . ?
C45 N9 Zr2 89.8(2) . . ?
Si3 N9 Zr2 136.8(2) . . ?
C60 N10 C61 117.5(4) . . ?
C60 N10 Zr2 116.6(3) . . ?
C61 N10 Zr2 121.0(3) . . ?
C63 N11 C62 125.4(3) . . ?
C63 N11 Zr2 89.3(2) . . ?
C62 N11 Zr2 119.0(3) . . ?
C63 N12 Si4 133.6(3) . . ?
C63 N12 Zr2 89.0(2) . . ?
Si4 N12 Zr2 137.16(19) . . ?
C38 C37 C42 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C42 C37 H37 119.9 . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.7(6) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C40 C41 C42 121.4(5) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
N7 C42 C41 119.5(4) . . ?
N7 C42 C37 123.4(4) . . ?
C41 C42 C37 117.2(4) . . ?
N7 C43 C44 109.5(3) . . ?
N7 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N7 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
N8 C44 C43 104.6(3) . . ?
N8 C44 H44A 110.8 . . ?
C43 C44 H44A 110.8 . . ?
N8 C44 H44B 110.8 . . ?
C43 C44 H44B 110.8 . . ?
H44A C44 H44B 108.9 . . ?
N8 C45 N9 111.8(4) . . ?
N8 C45 C46 123.4(4) . . ?
N9 C45 C46 124.7(4) . . ?
N8 C45 Zr2 60.2(2) . . ?
N9 C45 Zr2 58.7(2) . . ?
C46 C45 Zr2 152.3(3) . . ?
C47 C46 C51 119.4(4) . . ?
C47 C46 C45 121.5(4) . . ?
C51 C46 C45 119.1(4) . . ?
C48 C47 C46 120.3(4) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C49 C48 C47 119.7(5) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C48 121.0(4) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 120.0(4) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 119.5(4) . . ?
C50 C51 H51 120.2 . . ?
C46 C51 H51 120.2 . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 121.2(4) . . ?
C56 C55 H55 119.4 . . ?
C60 C55 H55 119.4 . . ?
C57 C56 C55 120.9(5) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C58 118.8(4) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C59 C58 C57 121.9(4) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C60 119.6(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
N10 C60 C55 118.7(4) . . ?
N10 C60 C59 123.9(4) . . ?
C55 C60 C59 117.4(4) . . ?
N10 C61 C62 108.5(3) . . ?
N10 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
N10 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
N11 C62 C61 104.3(3) . . ?
N11 C62 H62A 110.9 . . ?
C61 C62 H62A 110.9 . . ?
N11 C62 H62B 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
N11 C63 N12 112.0(4) . . ?
N11 C63 C64 124.8(4) . . ?
N12 C63 C64 123.0(4) . . ?
N11 C63 Zr2 59.9(2) . . ?
N12 C63 Zr2 59.3(2) . . ?
C64 C63 Zr2 150.5(3) . . ?
C65 C64 C69 119.9(4) . . ?
C65 C64 C63 120.9(4) . . ?
C69 C64 C63 119.2(4) . . ?
C66 C65 C64 120.2(5) . . ?
C66 C65 H65 119.9 . . ?
C64 C65 H65 119.9 . . ?
C67 C66 C65 120.3(5) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C66 C67 C68 120.4(5) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C69 120.2(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C64 C69 C68 119.0(5) . . ?
C64 C69 H69 120.5 . . ?
C68 C69 H69 120.5 . . ?
Si4 C70 H70A 109.5 . . ?
Si4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si4 C71 H71A 109.5 . . ?
Si4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si4 C72 H72A 109.5 . . ?
Si4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Zr1 N1 C6 72.4(3) . . . . ?
N3 Zr1 N1 C6 180.0(3) . . . . ?
N6 Zr1 N1 C6 -60.5(3) . . . . ?
N5 Zr1 N1 C6 -2.3(4) . . . . ?
N2 Zr1 N1 C6 -162.0(3) . . . . ?
C27 Zr1 N1 C6 -29.7(3) . . . . ?
C9 Zr1 N1 C6 -179.0(3) . . . . ?
N4 Zr1 N1 C7 -134.8(3) . . . . ?
N3 Zr1 N1 C7 -27.1(4) . . . . ?
N6 Zr1 N1 C7 92.4(3) . . . . ?
N5 Zr1 N1 C7 150.6(3) . . . . ?
N2 Zr1 N1 C7 -9.1(3) . . . . ?
C27 Zr1 N1 C7 123.2(3) . . . . ?
C9 Zr1 N1 C7 -26.2(3) . . . . ?
N4 Zr1 N2 C9 -55.7(3) . . . . ?
N1 Zr1 N2 C9 -145.5(3) . . . . ?
N3 Zr1 N2 C9 18.3(2) . . . . ?
N6 Zr1 N2 C9 121.3(3) . . . . ?
N5 Zr1 N2 C9 82.3(4) . . . . ?
C27 Zr1 N2 C9 121.9(3) . . . . ?
N4 Zr1 N2 C8 73.6(3) . . . . ?
N1 Zr1 N2 C8 -16.3(3) . . . . ?
N3 Zr1 N2 C8 147.6(3) . . . . ?
N6 Zr1 N2 C8 -109.4(3) . . . . ?
N5 Zr1 N2 C8 -148.4(3) . . . . ?
C27 Zr1 N2 C8 -108.9(3) . . . . ?
C9 Zr1 N2 C8 129.3(4) . . . . ?
C17 Si1 N3 C9 -116.9(5) . . . . ?
C18 Si1 N3 C9 126.3(5) . . . . ?
C16 Si1 N3 C9 8.0(5) . . . . ?
C17 Si1 N3 Zr1 56.6(5) . . . . ?
C18 Si1 N3 Zr1 -60.2(4) . . . . ?
C16 Si1 N3 Zr1 -178.4(3) . . . . ?
N4 Zr1 N3 C9 111.4(3) . . . . ?
N1 Zr1 N3 C9 1.8(3) . . . . ?
N6 Zr1 N3 C9 -113.1(3) . . . . ?
N5 Zr1 N3 C9 -176.1(2) . . . . ?
N2 Zr1 N3 C9 -18.0(2) . . . . ?
C27 Zr1 N3 C9 -144.6(2) . . . . ?
N4 Zr1 N3 Si1 -63.9(3) . . . . ?
N1 Zr1 N3 Si1 -173.5(2) . . . . ?
N6 Zr1 N3 Si1 71.6(3) . . . . ?
N5 Zr1 N3 Si1 8.5(3) . . . . ?
N2 Zr1 N3 Si1 166.6(4) . . . . ?
C27 Zr1 N3 Si1 40.0(3) . . . . ?
C9 Zr1 N3 Si1 -175.4(5) . . . . ?
N1 Zr1 N4 C24 74.5(3) . . . . ?
N3 Zr1 N4 C24 -57.1(3) . . . . ?
N6 Zr1 N4 C24 -176.7(3) . . . . ?
N5 Zr1 N4 C24 -164.4(3) . . . . ?
N2 Zr1 N4 C24 -0.5(4) . . . . ?
C27 Zr1 N4 C24 -178.7(3) . . . . ?
C9 Zr1 N4 C24 -26.7(3) . . . . ?
N1 Zr1 N4 C25 -127.3(3) . . . . ?
N3 Zr1 N4 C25 101.1(3) . . . . ?
N6 Zr1 N4 C25 -18.4(4) . . . . ?
N5 Zr1 N4 C25 -6.1(3) . . . . ?
N2 Zr1 N4 C25 157.8(3) . . . . ?
C27 Zr1 N4 C25 -20.5(3) . . . . ?
C9 Zr1 N4 C25 131.5(3) . . . . ?
N4 Zr1 N5 C27 -151.4(3) . . . . ?
N1 Zr1 N5 C27 -60.4(3) . . . . ?
N3 Zr1 N5 C27 117.8(2) . . . . ?
N6 Zr1 N5 C27 17.6(2) . . . . ?
N2 Zr1 N5 C27 62.9(4) . . . . ?
C9 Zr1 N5 C27 114.6(3) . . . . ?
N4 Zr1 N5 C26 -19.4(3) . . . . ?
N1 Zr1 N5 C26 71.7(3) . . . . ?
N3 Zr1 N5 C26 -110.2(3) . . . . ?
N6 Zr1 N5 C26 149.6(3) . . . . ?
N2 Zr1 N5 C26 -165.1(3) . . . . ?
C27 Zr1 N5 C26 132.0(4) . . . . ?
C9 Zr1 N5 C26 -113.3(3) . . . . ?
C36 Si2 N6 C27 129.7(5) . . . . ?
C35 Si2 N6 C27 -112.3(5) . . . . ?
C34 Si2 N6 C27 10.2(5) . . . . ?
C36 Si2 N6 Zr1 -58.7(4) . . . . ?
C35 Si2 N6 Zr1 59.3(4) . . . . ?
C34 Si2 N6 Zr1 -178.2(3) . . . . ?
N4 Zr1 N6 C27 -3.8(3) . . . . ?
N1 Zr1 N6 C27 106.7(2) . . . . ?
N3 Zr1 N6 C27 -118.8(2) . . . . ?
N5 Zr1 N6 C27 -17.4(2) . . . . ?
N2 Zr1 N6 C27 179.3(2) . . . . ?
C9 Zr1 N6 C27 -151.3(2) . . . . ?
N4 Zr1 N6 Si2 -177.8(2) . . . . ?
N1 Zr1 N6 Si2 -67.3(3) . . . . ?
N3 Zr1 N6 Si2 67.3(3) . . . . ?
N5 Zr1 N6 Si2 168.6(3) . . . . ?
N2 Zr1 N6 Si2 5.3(3) . . . . ?
C27 Zr1 N6 Si2 -174.0(4) . . . . ?
C9 Zr1 N6 Si2 34.7(3) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C7 N1 C6 C5 -18.8(6) . . . . ?
Zr1 N1 C6 C5 135.5(4) . . . . ?
C7 N1 C6 C1 162.8(4) . . . . ?
Zr1 N1 C6 C1 -42.9(5) . . . . ?
C4 C5 C6 N1 -177.1(4) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C2 C1 C6 N1 176.9(4) . . . . ?
C2 C1 C6 C5 -1.6(7) . . . . ?
C6 N1 C7 C8 -175.3(4) . . . . ?
Zr1 N1 C7 C8 31.2(5) . . . . ?
C9 N2 C8 C7 146.2(4) . . . . ?
Zr1 N2 C8 C7 35.6(4) . . . . ?
N1 C7 C8 N2 -39.7(5) . . . . ?
C8 N2 C9 N3 -153.4(4) . . . . ?
Zr1 N2 C9 N3 -28.6(3) . . . . ?
C8 N2 C9 C10 21.1(6) . . . . ?
Zr1 N2 C9 C10 145.9(4) . . . . ?
C8 N2 C9 Zr1 -124.8(4) . . . . ?
Si1 N3 C9 N2 -155.4(3) . . . . ?
Zr1 N3 C9 N2 29.0(3) . . . . ?
Si1 N3 C9 C10 30.1(7) . . . . ?
Zr1 N3 C9 C10 -145.4(4) . . . . ?
Si1 N3 C9 Zr1 175.5(5) . . . . ?
N4 Zr1 C9 N2 136.5(3) . . . . ?
N1 Zr1 C9 N2 32.8(3) . . . . ?
N3 Zr1 C9 N2 -148.6(4) . . . . ?
N6 Zr1 C9 N2 -69.0(3) . . . . ?
N5 Zr1 C9 N2 -143.0(2) . . . . ?
C27 Zr1 C9 N2 -93.1(3) . . . . ?
N4 Zr1 C9 N3 -74.8(3) . . . . ?
N1 Zr1 C9 N3 -178.6(3) . . . . ?
N6 Zr1 C9 N3 79.6(3) . . . . ?
N5 Zr1 C9 N3 5.7(4) . . . . ?
N2 Zr1 C9 N3 148.6(4) . . . . ?
C27 Zr1 C9 N3 55.6(3) . . . . ?
N4 Zr1 C9 C10 31.2(6) . . . . ?
N1 Zr1 C9 C10 -72.5(6) . . . . ?
N3 Zr1 C9 C10 106.1(7) . . . . ?
N6 Zr1 C9 C10 -174.3(6) . . . . ?
N5 Zr1 C9 C10 111.7(6) . . . . ?
N2 Zr1 C9 C10 -105.3(7) . . . . ?
C27 Zr1 C9 C10 161.6(5) . . . . ?
N2 C9 C10 C15 -133.6(4) . . . . ?
N3 C9 C10 C15 40.2(6) . . . . ?
Zr1 C9 C10 C15 -46.6(8) . . . . ?
N2 C9 C10 C11 45.7(6) . . . . ?
N3 C9 C10 C11 -140.5(4) . . . . ?
Zr1 C9 C10 C11 132.6(5) . . . . ?
C15 C10 C11 C12 -1.1(7) . . . . ?
C9 C10 C11 C12 179.6(4) . . . . ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C12 C13 C14 0.9(8) . . . . ?
C12 C13 C14 C15 -1.6(8) . . . . ?
C11 C10 C15 C14 0.4(6) . . . . ?
C9 C10 C15 C14 179.7(4) . . . . ?
C13 C14 C15 C10 0.9(7) . . . . ?
C24 C19 C20 C21 0.1(7) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C20 C21 C22 C23 -1.7(8) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C25 N4 C24 C19 161.0(4) . . . . ?
Zr1 N4 C24 C19 -39.8(5) . . . . ?
C25 N4 C24 C23 -20.0(6) . . . . ?
Zr1 N4 C24 C23 139.3(4) . . . . ?
C20 C19 C24 N4 177.4(4) . . . . ?
C20 C19 C24 C23 -1.7(6) . . . . ?
C22 C23 C24 N4 -177.5(4) . . . . ?
C22 C23 C24 C19 1.6(6) . . . . ?
C24 N4 C25 C26 -173.2(4) . . . . ?
Zr1 N4 C25 C26 28.1(5) . . . . ?
C27 N5 C26 C25 151.6(4) . . . . ?
Zr1 N5 C26 C25 38.4(4) . . . . ?
N4 C25 C26 N5 -39.3(5) . . . . ?
C26 N5 C27 N6 -154.3(4) . . . . ?
Zr1 N5 C27 N6 -27.8(3) . . . . ?
C26 N5 C27 C28 21.8(6) . . . . ?
Zr1 N5 C27 C28 148.3(4) . . . . ?
C26 N5 C27 Zr1 -126.5(4) . . . . ?
Si2 N6 C27 N5 -157.9(3) . . . . ?
Zr1 N6 C27 N5 28.0(3) . . . . ?
Si2 N6 C27 C28 26.1(6) . . . . ?
Zr1 N6 C27 C28 -148.0(4) . . . . ?
Si2 N6 C27 Zr1 174.1(4) . . . . ?
N4 Zr1 C27 N5 27.3(3) . . . . ?
N1 Zr1 C27 N5 131.0(2) . . . . ?
N3 Zr1 C27 N5 -75.5(3) . . . . ?
N6 Zr1 C27 N5 -149.8(4) . . . . ?
N2 Zr1 C27 N5 -150.8(2) . . . . ?
C9 Zr1 C27 N5 -105.2(3) . . . . ?
N4 Zr1 C27 N6 177.0(2) . . . . ?
N1 Zr1 C27 N6 -79.3(2) . . . . ?
N3 Zr1 C27 N6 74.3(3) . . . . ?
N5 Zr1 C27 N6 149.8(4) . . . . ?
N2 Zr1 C27 N6 -1.0(3) . . . . ?
C9 Zr1 C27 N6 44.6(3) . . . . ?
N4 Zr1 C27 C28 -76.1(6) . . . . ?
N1 Zr1 C27 C28 27.6(7) . . . . ?
N3 Zr1 C27 C28 -178.8(6) . . . . ?
N6 Zr1 C27 C28 106.9(7) . . . . ?
N5 Zr1 C27 C28 -103.3(7) . . . . ?
N2 Zr1 C27 C28 105.9(6) . . . . ?
C9 Zr1 C27 C28 151.5(6) . . . . ?
N5 C27 C28 C29 -129.5(4) . . . . ?
N6 C27 C28 C29 46.1(6) . . . . ?
Zr1 C27 C28 C29 -43.1(8) . . . . ?
N5 C27 C28 C33 50.8(6) . . . . ?
N6 C27 C28 C33 -133.5(5) . . . . ?
Zr1 C27 C28 C33 137.2(6) . . . . ?
C33 C28 C29 C30 0.6(7) . . . . ?
C27 C28 C29 C30 -179.1(4) . . . . ?
C28 C29 C30 C31 0.5(7) . . . . ?
C29 C30 C31 C32 -0.6(8) . . . . ?
C30 C31 C32 C33 -0.5(9) . . . . ?
C31 C32 C33 C28 1.6(8) . . . . ?
C29 C28 C33 C32 -1.7(7) . . . . ?
C27 C28 C33 C32 178.0(4) . . . . ?
N10 Zr2 N7 C42 67.6(3) . . . . ?
N9 Zr2 N7 C42 175.7(3) . . . . ?
N12 Zr2 N7 C42 -65.0(3) . . . . ?
N11 Zr2 N7 C42 -7.1(4) . . . . ?
N8 Zr2 N7 C42 -164.3(3) . . . . ?
C63 Zr2 N7 C42 -33.7(3) . . . . ?
C45 Zr2 N7 C42 177.6(3) . . . . ?
N10 Zr2 N7 C43 -138.7(3) . . . . ?
N9 Zr2 N7 C43 -30.7(4) . . . . ?
N12 Zr2 N7 C43 88.6(3) . . . . ?
N11 Zr2 N7 C43 146.6(3) . . . . ?
N8 Zr2 N7 C43 -10.7(3) . . . . ?
C63 Zr2 N7 C43 119.9(3) . . . . ?
C45 Zr2 N7 C43 -28.7(3) . . . . ?
N10 Zr2 N8 C45 -54.2(3) . . . . ?
N7 Zr2 N8 C45 -143.5(3) . . . . ?
N9 Zr2 N8 C45 18.6(2) . . . . ?
N12 Zr2 N8 C45 123.3(3) . . . . ?
N11 Zr2 N8 C45 86.8(4) . . . . ?
C63 Zr2 N8 C45 124.3(3) . . . . ?
N10 Zr2 N8 C44 73.6(3) . . . . ?
N7 Zr2 N8 C44 -15.8(3) . . . . ?
N9 Zr2 N8 C44 146.4(3) . . . . ?
N12 Zr2 N8 C44 -109.0(3) . . . . ?
N11 Zr2 N8 C44 -145.4(3) . . . . ?
C63 Zr2 N8 C44 -108.0(3) . . . . ?
C45 Zr2 N8 C44 127.8(4) . . . . ?
C54 Si3 N9 C45 121.8(5) . . . . ?
C52 Si3 N9 C45 2.0(6) . . . . ?
C53 Si3 N9 C45 -117.6(5) . . . . ?
C54 Si3 N9 Zr2 -62.7(4) . . . . ?
C52 Si3 N9 Zr2 177.5(4) . . . . ?
C53 Si3 N9 Zr2 57.9(4) . . . . ?
N10 Zr2 N9 C45 113.5(3) . . . . ?
N7 Zr2 N9 C45 3.7(3) . . . . ?
N12 Zr2 N9 C45 -110.5(3) . . . . ?
N11 Zr2 N9 C45 -173.8(2) . . . . ?
N8 Zr2 N9 C45 -18.3(2) . . . . ?
C63 Zr2 N9 C45 -142.6(2) . . . . ?
N10 Zr2 N9 Si3 -63.2(3) . . . . ?
N7 Zr2 N9 Si3 -173.0(2) . . . . ?
N12 Zr2 N9 Si3 72.7(3) . . . . ?
N11 Zr2 N9 Si3 9.5(3) . . . . ?
N8 Zr2 N9 Si3 165.0(4) . . . . ?
C63 Zr2 N9 Si3 40.7(4) . . . . ?
C45 Zr2 N9 Si3 -176.7(5) . . . . ?
N7 Zr2 N10 C60 76.2(3) . . . . ?
N9 Zr2 N10 C60 -55.6(3) . . . . ?
N12 Zr2 N10 C60 -176.1(3) . . . . ?
N11 Zr2 N10 C60 -162.9(4) . . . . ?
N8 Zr2 N10 C60 0.7(4) . . . . ?
C63 Zr2 N10 C60 -178.2(3) . . . . ?
C45 Zr2 N10 C60 -25.4(4) . . . . ?
N7 Zr2 N10 C61 -129.2(3) . . . . ?
N9 Zr2 N10 C61 99.0(3) . . . . ?
N12 Zr2 N10 C61 -21.5(4) . . . . ?
N11 Zr2 N10 C61 -8.3(3) . . . . ?
N8 Zr2 N10 C61 155.3(3) . . . . ?
C63 Zr2 N10 C61 -23.6(4) . . . . ?
C45 Zr2 N10 C61 129.2(3) . . . . ?
N10 Zr2 N11 C63 -149.5(3) . . . . ?
N7 Zr2 N11 C63 -58.4(3) . . . . ?
N9 Zr2 N11 C63 119.4(3) . . . . ?
N12 Zr2 N11 C63 18.9(2) . . . . ?
N8 Zr2 N11 C63 61.4(4) . . . . ?
C45 Zr2 N11 C63 114.3(3) . . . . ?
N10 Zr2 N11 C62 -18.5(3) . . . . ?
N7 Zr2 N11 C62 72.6(3) . . . . ?
N9 Zr2 N11 C62 -109.7(3) . . . . ?
N12 Zr2 N11 C62 149.9(3) . . . . ?
N8 Zr2 N11 C62 -167.6(3) . . . . ?
C63 Zr2 N11 C62 131.0(4) . . . . ?
C45 Zr2 N11 C62 -114.7(3) . . . . ?
C72 Si4 N12 C63 21.3(5) . . . . ?
C70 Si4 N12 C63 139.1(5) . . . . ?
C71 Si4 N12 C63 -102.4(5) . . . . ?
C72 Si4 N12 Zr2 -165.9(3) . . . . ?
C70 Si4 N12 Zr2 -48.1(4) . . . . ?
C71 Si4 N12 Zr2 70.4(4) . . . . ?
N10 Zr2 N12 C63 -4.0(3) . . . . ?
N7 Zr2 N12 C63 105.8(3) . . . . ?
N9 Zr2 N12 C63 -119.8(3) . . . . ?
N11 Zr2 N12 C63 -18.4(2) . . . . ?
N8 Zr2 N12 C63 178.6(2) . . . . ?
C45 Zr2 N12 C63 -152.8(2) . . . . ?
N10 Zr2 N12 Si4 -178.7(2) . . . . ?
N7 Zr2 N12 Si4 -69.0(3) . . . . ?
N9 Zr2 N12 Si4 65.4(3) . . . . ?
N11 Zr2 N12 Si4 166.8(4) . . . . ?
N8 Zr2 N12 Si4 3.8(3) . . . . ?
C63 Zr2 N12 Si4 -174.8(5) . . . . ?
C45 Zr2 N12 Si4 32.4(3) . . . . ?
C42 C37 C38 C39 0.6(8) . . . . ?
C37 C38 C39 C40 -1.3(10) . . . . ?
C38 C39 C40 C41 0.2(9) . . . . ?
C39 C40 C41 C42 1.5(9) . . . . ?
C43 N7 C42 C41 162.8(4) . . . . ?
Zr2 N7 C42 C41 -42.6(5) . . . . ?
C43 N7 C42 C37 -16.7(6) . . . . ?
Zr2 N7 C42 C37 137.9(4) . . . . ?
C40 C41 C42 N7 178.3(5) . . . . ?
C40 C41 C42 C37 -2.2(7) . . . . ?
C38 C37 C42 N7 -179.4(4) . . . . ?
C38 C37 C42 C41 1.2(7) . . . . ?
C42 N7 C43 C44 -171.4(4) . . . . ?
Zr2 N7 C43 C44 33.9(5) . . . . ?
C45 N8 C44 C43 145.4(4) . . . . ?
Zr2 N8 C44 C43 36.4(4) . . . . ?
N7 C43 C44 N8 -42.0(5) . . . . ?
C44 N8 C45 N9 -152.8(4) . . . . ?
Zr2 N8 C45 N9 -29.0(3) . . . . ?
C44 N8 C45 C46 23.9(6) . . . . ?
Zr2 N8 C45 C46 147.6(4) . . . . ?
C44 N8 C45 Zr2 -123.7(4) . . . . ?
Si3 N9 C45 N8 -153.5(3) . . . . ?
Zr2 N9 C45 N8 29.6(3) . . . . ?
Si3 N9 C45 C46 29.8(7) . . . . ?
Zr2 N9 C45 C46 -147.1(4) . . . . ?
Si3 N9 C45 Zr2 176.9(5) . . . . ?
N10 Zr2 C45 N8 138.7(3) . . . . ?
N7 Zr2 C45 N8 34.8(3) . . . . ?
N9 Zr2 C45 N8 -148.2(4) . . . . ?
N12 Zr2 C45 N8 -66.0(3) . . . . ?
N11 Zr2 C45 N8 -139.0(2) . . . . ?
C63 Zr2 C45 N8 -89.2(3) . . . . ?
N10 Zr2 C45 N9 -73.2(3) . . . . ?
N7 Zr2 C45 N9 -177.1(3) . . . . ?
N12 Zr2 C45 N9 82.1(3) . . . . ?
N11 Zr2 C45 N9 9.1(3) . . . . ?
N8 Zr2 C45 N9 148.2(4) . . . . ?
C63 Zr2 C45 N9 58.9(3) . . . . ?
N10 Zr2 C45 C46 32.7(7) . . . . ?
N7 Zr2 C45 C46 -71.3(7) . . . . ?
N9 Zr2 C45 C46 105.8(7) . . . . ?
N12 Zr2 C45 C46 -172.0(6) . . . . ?
N11 Zr2 C45 C46 114.9(6) . . . . ?
N8 Zr2 C45 C46 -106.0(7) . . . . ?
C63 Zr2 C45 C46 164.8(6) . . . . ?
N8 C45 C46 C47 -130.9(5) . . . . ?
N9 C45 C46 C47 45.4(6) . . . . ?
Zr2 C45 C46 C47 -42.1(9) . . . . ?
N8 C45 C46 C51 46.7(6) . . . . ?
N9 C45 C46 C51 -137.1(4) . . . . ?
Zr2 C45 C46 C51 135.4(6) . . . . ?
C51 C46 C47 C48 0.0(7) . . . . ?
C45 C46 C47 C48 177.6(5) . . . . ?
C46 C47 C48 C49 1.1(8) . . . . ?
C47 C48 C49 C50 -1.0(9) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C49 C50 C51 C46 1.1(7) . . . . ?
C47 C46 C51 C50 -1.1(7) . . . . ?
C45 C46 C51 C50 -178.7(4) . . . . ?
C60 C55 C56 C57 0.5(7) . . . . ?
C55 C56 C57 C58 1.6(7) . . . . ?
C56 C57 C58 C59 -1.2(7) . . . . ?
C57 C58 C59 C60 -1.1(8) . . . . ?
C61 N10 C60 C55 162.6(4) . . . . ?
Zr2 N10 C60 C55 -41.9(5) . . . . ?
C61 N10 C60 C59 -18.2(6) . . . . ?
Zr2 N10 C60 C59 137.3(4) . . . . ?
C56 C55 C60 N10 176.5(4) . . . . ?
C56 C55 C60 C59 -2.7(6) . . . . ?
C58 C59 C60 N10 -176.2(4) . . . . ?
C58 C59 C60 C55 3.0(7) . . . . ?
C60 N10 C61 C62 -174.5(4) . . . . ?
Zr2 N10 C61 C62 31.1(5) . . . . ?
C63 N11 C62 C61 150.6(4) . . . . ?
Zr2 N11 C62 C61 38.4(4) . . . . ?
N10 C61 C62 N11 -41.0(5) . . . . ?
C62 N11 C63 N12 -155.6(4) . . . . ?
Zr2 N11 C63 N12 -29.6(3) . . . . ?
C62 N11 C63 C64 19.3(6) . . . . ?
Zr2 N11 C63 C64 145.3(4) . . . . ?
C62 N11 C63 Zr2 -125.9(4) . . . . ?
Si4 N12 C63 N11 -155.1(3) . . . . ?
Zr2 N12 C63 N11 29.8(3) . . . . ?
Si4 N12 C63 C64 29.9(7) . . . . ?
Zr2 N12 C63 C64 -145.2(4) . . . . ?
Si4 N12 C63 Zr2 175.1(5) . . . . ?
N10 Zr2 C63 N11 29.1(3) . . . . ?
N7 Zr2 C63 N11 132.4(2) . . . . ?
N9 Zr2 C63 N11 -74.0(3) . . . . ?
N12 Zr2 C63 N11 -147.8(4) . . . . ?
N8 Zr2 C63 N11 -149.7(2) . . . . ?
C45 Zr2 C63 N11 -105.4(3) . . . . ?
N10 Zr2 C63 N12 176.9(3) . . . . ?
N7 Zr2 C63 N12 -79.8(3) . . . . ?
N9 Zr2 C63 N12 73.8(3) . . . . ?
N11 Zr2 C63 N12 147.8(4) . . . . ?
N8 Zr2 C63 N12 -1.9(3) . . . . ?
C45 Zr2 C63 N12 42.4(4) . . . . ?
N10 Zr2 C63 C64 -79.2(6) . . . . ?
N7 Zr2 C63 C64 24.0(6) . . . . ?
N9 Zr2 C63 C64 177.7(6) . . . . ?
N12 Zr2 C63 C64 103.8(7) . . . . ?
N11 Zr2 C63 C64 -108.3(7) . . . . ?
N8 Zr2 C63 C64 102.0(6) . . . . ?
C45 Zr2 C63 C64 146.3(6) . . . . ?
N11 C63 C64 C65 -127.3(5) . . . . ?
N12 C63 C64 C65 47.0(6) . . . . ?
Zr2 C63 C64 C65 -38.0(8) . . . . ?
N11 C63 C64 C69 51.3(6) . . . . ?
N12 C63 C64 C69 -134.4(4) . . . . ?
Zr2 C63 C64 C69 140.6(5) . . . . ?
C69 C64 C65 C66 1.5(7) . . . . ?
C63 C64 C65 C66 -179.9(4) . . . . ?
C64 C65 C66 C67 0.2(8) . . . . ?
C65 C66 C67 C68 -0.9(8) . . . . ?
C66 C67 C68 C69 0.1(8) . . . . ?
C65 C64 C69 C68 -2.4(7) . . . . ?
C63 C64 C69 C68 179.0(4) . . . . ?
C67 C68 C69 C64 1.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.071
####################################################################### 
# 
# 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_s1164b
_database_code_depnum_ccdc_archive 'CCDC 1486173'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H44 Cl4 Li N3 O2 Si Zr'
_chemical_formula_weight         698.69

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'
Si Si 0.0817 0.0704 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.584(3)
_cell_length_b                   35.281(8)
_cell_length_c                   9.826(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.664(5)
_cell_angle_gamma                90
_cell_volume                     3593.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    4580
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      23.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    0.662
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25190
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.965
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8833
_reflns_number_gt                5607
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+5.5662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8833
_refine_ls_number_parameters     446
_refine_ls_number_restraints     191
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2A O 0.3430(9) 0.8416(3) 0.0502(10) 0.075(3) Uani 0.496(8) 1 d D U P A 1
C19A C 0.260(3) 0.8199(7) -0.070(2) 0.236(11) Uani 0.496(8) 1 d D U P A 1
H19A H 0.1720 0.8300 -0.1001 0.283 Uiso 0.496(8) 1 calc R U P A 1
H19B H 0.3024 0.8158 -0.1500 0.283 Uiso 0.496(8) 1 calc R U P A 1
C20A C 0.270(2) 0.7863(7) 0.028(3) 0.238(11) Uani 0.496(8) 1 d D U P A 1
H20A H 0.2984 0.7639 -0.0167 0.357 Uiso 0.496(8) 1 calc R U P A 1
H20B H 0.1848 0.7813 0.0495 0.357 Uiso 0.496(8) 1 calc R U P A 1
H20C H 0.3317 0.7919 0.1138 0.357 Uiso 0.496(8) 1 calc R U P A 1
C21A C 0.336(2) 0.8417(5) 0.204(2) 0.131(5) Uani 0.496(8) 1 d D U P A 1
H21A H 0.4213 0.8405 0.2675 0.157 Uiso 0.496(8) 1 calc R U P A 1
H21B H 0.2765 0.8224 0.2287 0.157 Uiso 0.496(8) 1 calc R U P A 1
C22A C 0.2747(18) 0.8844(4) 0.185(2) 0.130(5) Uani 0.504(8) 1 d D U P A 1
H22A H 0.3303 0.9008 0.1423 0.195 Uiso 0.504(8) 1 calc R U P A 1
H22B H 0.2688 0.8946 0.2766 0.195 Uiso 0.504(8) 1 calc R U P A 1
H22C H 0.1884 0.8833 0.1260 0.195 Uiso 0.504(8) 1 calc R U P A 1
O2B O 0.3607(9) 0.8285(3) 0.0685(11) 0.088(3) Uani 0.504(8) 1 d D U P A 2
C19B C 0.235(2) 0.8237(6) -0.025(2) 0.151(6) Uani 0.504(8) 1 d . U P A 2
H19C H 0.1706 0.8372 0.0184 0.181 Uiso 0.504(8) 1 calc R U P A 2
H19D H 0.2386 0.8376 -0.1117 0.181 Uiso 0.504(8) 1 calc R U P A 2
C21B C 0.297(3) 0.8543(8) 0.156(3) 0.190(8) Uani 0.504(8) 1 d D U P A 2
H21C H 0.2366 0.8699 0.0889 0.228 Uiso 0.504(8) 1 calc R U P A 2
H21D H 0.2415 0.8373 0.1998 0.228 Uiso 0.504(8) 1 calc R U P A 2
C20B C 0.1880(19) 0.7911(6) -0.061(2) 0.154(6) Uani 0.504(8) 1 d . U P A 2
H20D H 0.2526 0.7758 -0.0945 0.231 Uiso 0.504(8) 1 calc R U P A 2
H20E H 0.1111 0.7938 -0.1345 0.231 Uiso 0.504(8) 1 calc R U P A 2
H20F H 0.1645 0.7786 0.0198 0.231 Uiso 0.504(8) 1 calc R U P A 2
C22B C 0.343(3) 0.8755(8) 0.245(3) 0.189(8) Uani 0.496(8) 1 d . U P A 2
H22D H 0.3197 0.8677 0.3328 0.283 Uiso 0.496(8) 1 calc R U P A 2
H22E H 0.3102 0.9011 0.2211 0.283 Uiso 0.496(8) 1 calc R U P A 2
H22F H 0.4369 0.8752 0.2558 0.283 Uiso 0.496(8) 1 calc R U P A 2
Zr1 Zr 0.79231(4) 0.89737(2) 0.19669(4) 0.04852(13) Uani 1 1 d . . . . .
Si1 Si 0.98065(13) 0.82425(4) 0.43565(15) 0.0642(4) Uani 1 1 d . . . . .
Cl1 Cl 0.89153(12) 0.87143(4) 0.01367(13) 0.0680(3) Uani 1 1 d . . . . .
Cl2 Cl 0.69361(13) 0.93086(4) 0.36995(12) 0.0769(4) Uani 1 1 d . . . . .
Cl3 Cl 0.57707(10) 0.90846(3) 0.02414(12) 0.0600(3) Uani 1 1 d . . . . .
Cl4 Cl 0.67490(12) 0.83600(4) 0.22748(15) 0.0771(4) Uani 1 1 d . . . . .
N1 N 0.8020(4) 0.96405(10) 0.1062(3) 0.0553(9) Uani 1 1 d . . . . .
H1A H 0.7501 0.9722 0.1552 0.083 Uiso 1 1 d R U . . .
N2 N 0.9680(3) 0.92651(10) 0.2921(4) 0.0578(10) Uani 1 1 d . . . . .
N3 N 0.9406(3) 0.86899(10) 0.3655(4) 0.0536(9) Uani 1 1 d . . . . .
C1 C 0.7484(4) 0.97496(12) -0.0365(4) 0.0511(10) Uani 1 1 d . . . . .
C2 C 0.7933(5) 0.95917(14) -0.1440(5) 0.0627(12) Uani 1 1 d . . . . .
H2 H 0.8614 0.9411 -0.1258 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7407(6) 0.96920(16) -0.2791(5) 0.0783(15) Uani 1 1 d . . . . .
H3 H 0.7725 0.9580 -0.3535 0.094 Uiso 1 1 calc R U . . .
C4 C 0.6432(6) 0.99504(18) -0.3064(6) 0.0828(17) Uani 1 1 d . . . . .
H4 H 0.6069 1.0018 -0.3997 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5975(5) 1.01131(16) -0.1997(6) 0.0798(16) Uani 1 1 d . . . . .
H5 H 0.5300 1.0295 -0.2185 0.096 Uiso 1 1 calc R U . . .
C6 C 0.6500(4) 1.00118(13) -0.0643(5) 0.0619(12) Uani 1 1 d . . . . .
H6 H 0.6181 1.0123 0.0101 0.074 Uiso 1 1 calc R U . . .
C7 C 0.9313(5) 0.98091(13) 0.1551(5) 0.0666(13) Uani 1 1 d . . . . .
H7A H 0.9247 1.0089 0.1541 0.080 Uiso 1 1 calc R U . . .
H7B H 0.9893 0.9734 0.0925 0.080 Uiso 1 1 calc R U . . .
C8 C 0.9853(5) 0.96746(13) 0.2997(5) 0.0707(14) Uani 1 1 d . . . . .
H8A H 1.0778 0.9741 0.3280 0.085 Uiso 1 1 calc R U . . .
H8B H 0.9378 0.9787 0.3669 0.085 Uiso 1 1 calc R U . . .
C9 C 0.9994(4) 0.90196(13) 0.3953(4) 0.0545(11) Uani 1 1 d . . . . .
C10 C 1.0840(4) 0.91179(12) 0.5316(5) 0.0529(10) Uani 1 1 d . . . . .
C11 C 1.2047(5) 0.92716(14) 0.5386(6) 0.0706(14) Uani 1 1 d . . . . .
H11 H 1.2337 0.9332 0.4558 0.085 Uiso 1 1 calc R U . . .
C12 C 1.2844(5) 0.93386(16) 0.6688(7) 0.0863(18) Uani 1 1 d . . . . .
H12 H 1.3684 0.9440 0.6749 0.104 Uiso 1 1 calc R U . . .
C13 C 1.2403(7) 0.92563(17) 0.7862(7) 0.092(2) Uani 1 1 d . . . . .
H13 H 1.2957 0.9293 0.8742 0.111 Uiso 1 1 calc R U . . .
C14 C 1.1184(6) 0.91222(16) 0.7808(5) 0.0807(16) Uani 1 1 d . . . . .
H14 H 1.0881 0.9078 0.8641 0.097 Uiso 1 1 calc R U . . .
C15 C 1.0391(5) 0.90503(13) 0.6532(5) 0.0647(13) Uani 1 1 d . . . . .
H15 H 0.9543 0.8955 0.6486 0.078 Uiso 1 1 calc R U . . .
C16 C 1.1540(5) 0.82264(16) 0.5268(6) 0.0888(18) Uani 1 1 d . . . . .
H16A H 1.2085 0.8318 0.4641 0.133 Uiso 1 1 calc R U . . .
H16B H 1.1778 0.7965 0.5546 0.133 Uiso 1 1 calc R U . . .
H16C H 1.1664 0.8388 0.6096 0.133 Uiso 1 1 calc R U . . .
C17 C 0.8781(6) 0.81075(17) 0.5590(6) 0.098(2) Uani 1 1 d . . . . .
H17A H 0.9063 0.8245 0.6465 0.147 Uiso 1 1 calc R U . . .
H17B H 0.8856 0.7834 0.5767 0.147 Uiso 1 1 calc R U . . .
H17C H 0.7881 0.8171 0.5193 0.147 Uiso 1 1 calc R U . . .
C18 C 0.9636(6) 0.78996(15) 0.2899(6) 0.0922(19) Uani 1 1 d . . . . .
H18A H 0.8719 0.7855 0.2520 0.138 Uiso 1 1 calc R U . . .
H18B H 1.0053 0.7660 0.3238 0.138 Uiso 1 1 calc R U . . .
H18C H 1.0047 0.8003 0.2170 0.138 Uiso 1 1 calc R U . . .
Li1 Li 0.5185(8) 0.8448(2) 0.0176(9) 0.070(2) Uani 1 1 d D . . . .
O1A O 0.5544(10) 0.8241(3) -0.1576(11) 0.070(3) Uani 0.496(8) 1 d D U P A 1
C23A C 0.4935(17) 0.8453(5) -0.2831(16) 0.124(4) Uani 0.504(8) 1 d D U P A 1
H23A H 0.4635 0.8282 -0.3630 0.149 Uiso 0.504(8) 1 calc R U P A 1
H23B H 0.4204 0.8609 -0.2666 0.149 Uiso 0.504(8) 1 calc R U P A 1
C24A C 0.5909(18) 0.8663(5) -0.302(2) 0.126(4) Uani 0.496(8) 1 d . U P A 1
H24A H 0.5997 0.8881 -0.2387 0.189 Uiso 0.496(8) 1 calc R U P A 1
H24B H 0.5753 0.8753 -0.3981 0.189 Uiso 0.496(8) 1 calc R U P A 1
H24C H 0.6703 0.8513 -0.2822 0.189 Uiso 0.496(8) 1 calc R U P A 1
C25A C 0.643(3) 0.7830(9) -0.121(4) 0.245(11) Uani 0.496(8) 1 d D U P A 1
H25A H 0.6977 0.7779 -0.1895 0.294 Uiso 0.496(8) 1 calc R U P A 1
H25B H 0.6972 0.7832 -0.0258 0.294 Uiso 0.496(8) 1 calc R U P A 1
C26A C 0.531(3) 0.7556(8) -0.134(3) 0.246(11) Uani 0.504(8) 1 d D U P A 1
H26A H 0.4562 0.7659 -0.1991 0.369 Uiso 0.504(8) 1 calc R U P A 1
H26B H 0.5086 0.7519 -0.0428 0.369 Uiso 0.504(8) 1 calc R U P A 1
H26C H 0.5553 0.7312 -0.1688 0.369 Uiso 0.504(8) 1 calc R U P A 1
O1B O 0.5313(15) 0.8155(5) -0.1360(17) 0.141(7) Uani 0.504(8) 1 d D U P A 2
C23B C 0.598(2) 0.8350(7) -0.242(3) 0.168(4) Uani 0.496(8) 1 d . U P A 2
H23C H 0.6512 0.8556 -0.1912 0.202 Uiso 0.496(8) 1 calc R U P A 2
H23D H 0.6597 0.8162 -0.2660 0.202 Uiso 0.496(8) 1 calc R U P A 2
C24B C 0.533(2) 0.8512(7) -0.372(2) 0.171(5) Uani 0.504(8) 1 d . U P A 2
H24D H 0.5086 0.8310 -0.4406 0.256 Uiso 0.504(8) 1 calc R U P A 2
H24E H 0.5907 0.8691 -0.4053 0.256 Uiso 0.504(8) 1 calc R U P A 2
H24F H 0.4554 0.8645 -0.3580 0.256 Uiso 0.504(8) 1 calc R U P A 2
C25B C 0.616(2) 0.7904(6) -0.185(3) 0.168(4) Uani 0.504(8) 1 d D U P A 2
H25C H 0.7048 0.8005 -0.1774 0.201 Uiso 0.504(8) 1 calc R U P A 2
H25D H 0.5822 0.7801 -0.2786 0.201 Uiso 0.504(8) 1 calc R U P A 2
C26B C 0.602(2) 0.7630(7) -0.064(2) 0.166(5) Uani 0.496(8) 1 d . U P A 2
H26D H 0.6061 0.7776 0.0214 0.249 Uiso 0.496(8) 1 calc R U P A 2
H26E H 0.6715 0.7443 -0.0508 0.249 Uiso 0.496(8) 1 calc R U P A 2
H26F H 0.5184 0.7500 -0.0881 0.249 Uiso 0.496(8) 1 calc R U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2A C19A 1.526(18) . ?
O2A C21A 1.53(2) . ?
O2A Li1 1.951(13) . ?
C19A C20A 1.515(18) . ?
C21A C22A 1.634(16) . ?
O2B C19B 1.47(2) . ?
O2B C21B 1.506(17) . ?
O2B Li1 1.926(11) . ?
C19B C20B 1.27(2) . ?
C21B C22B 1.18(3) . ?
Zr1 N2 2.165(3) . ?
Zr1 N3 2.272(3) . ?
Zr1 Cl1 2.4368(14) . ?
Zr1 Cl2 2.4707(14) . ?
Zr1 N1 2.525(3) . ?
Zr1 Cl4 2.5446(13) . ?
Zr1 Cl3 2.5798(12) . ?
Zr1 C9 2.629(4) . ?
Zr1 Li1 3.588(8) . ?
Si1 N3 1.740(4) . ?
Si1 C17 1.845(6) . ?
Si1 C18 1.855(6) . ?
Si1 C16 1.873(5) . ?
Cl3 Li1 2.327(9) . ?
Cl4 Li1 2.389(9) . ?
N1 C1 1.454(5) . ?
N1 C7 1.480(5) . ?
N2 C9 1.324(5) . ?
N2 C8 1.456(5) . ?
N3 C9 1.324(5) . ?
C1 C2 1.362(6) . ?
C1 C6 1.379(6) . ?
C2 C3 1.378(7) . ?
C3 C4 1.362(8) . ?
C4 C5 1.367(8) . ?
C5 C6 1.381(7) . ?
C7 C8 1.497(6) . ?
C9 C10 1.494(6) . ?
C10 C11 1.376(6) . ?
C10 C15 1.393(6) . ?
C11 C12 1.403(7) . ?
C12 C13 1.360(8) . ?
C13 C14 1.365(8) . ?
C14 C15 1.383(7) . ?
Li1 O1B 1.856(18) . ?
Li1 O1A 1.977(13) . ?
O1A C23A 1.475(15) . ?
O1A C25A 1.73(3) . ?
C23A C24A 1.31(2) . ?
C25A C26A 1.519(19) . ?
O1B C25B 1.415(17) . ?
O1B C23B 1.54(3) . ?
C23B C24B 1.44(3) . ?
C25B C26B 1.56(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19A O2A C21A 129.1(16) . . ?
C19A O2A Li1 108.5(15) . . ?
C21A O2A Li1 113.7(10) . . ?
C20A C19A O2A 87.2(16) . . ?
O2A C21A C22A 89.4(13) . . ?
C19B O2B C21B 88.3(15) . . ?
C19B O2B Li1 126.7(12) . . ?
C21B O2B Li1 118.8(13) . . ?
C20B C19B O2B 122(2) . . ?
C22B C21B O2B 130(3) . . ?
N2 Zr1 N3 59.15(13) . . ?
N2 Zr1 Cl1 92.15(11) . . ?
N3 Zr1 Cl1 92.06(10) . . ?
N2 Zr1 Cl2 85.42(11) . . ?
N3 Zr1 Cl2 91.94(10) . . ?
Cl1 Zr1 Cl2 173.42(5) . . ?
N2 Zr1 N1 67.51(12) . . ?
N3 Zr1 N1 126.61(12) . . ?
Cl1 Zr1 N1 92.04(9) . . ?
Cl2 Zr1 N1 81.38(9) . . ?
N2 Zr1 Cl4 138.57(10) . . ?
N3 Zr1 Cl4 79.64(9) . . ?
Cl1 Zr1 Cl4 93.55(5) . . ?
Cl2 Zr1 Cl4 92.31(5) . . ?
N1 Zr1 Cl4 152.93(9) . . ?
N2 Zr1 Cl3 141.21(10) . . ?
N3 Zr1 Cl3 159.11(9) . . ?
Cl1 Zr1 Cl3 91.55(5) . . ?
Cl2 Zr1 Cl3 86.56(5) . . ?
N1 Zr1 Cl3 73.78(8) . . ?
Cl4 Zr1 Cl3 79.60(4) . . ?
N2 Zr1 C9 30.12(13) . . ?
N3 Zr1 C9 30.25(12) . . ?
Cl1 Zr1 C9 98.74(11) . . ?
Cl2 Zr1 C9 82.20(11) . . ?
N1 Zr1 C9 96.71(13) . . ?
Cl4 Zr1 C9 108.55(10) . . ?
Cl3 Zr1 C9 166.30(11) . . ?
N2 Zr1 Li1 174.62(18) . . ?
N3 Zr1 Li1 120.03(17) . . ?
Cl1 Zr1 Li1 82.53(15) . . ?
Cl2 Zr1 Li1 99.96(15) . . ?
N1 Zr1 Li1 113.28(16) . . ?
Cl4 Zr1 Li1 41.68(14) . . ?
Cl3 Zr1 Li1 40.32(14) . . ?
C9 Zr1 Li1 149.96(17) . . ?
N3 Si1 C17 111.5(2) . . ?
N3 Si1 C18 107.9(2) . . ?
C17 Si1 C18 111.1(3) . . ?
N3 Si1 C16 110.7(2) . . ?
C17 Si1 C16 109.1(3) . . ?
C18 Si1 C16 106.4(3) . . ?
Li1 Cl3 Zr1 93.8(2) . . ?
Li1 Cl4 Zr1 93.2(2) . . ?
C1 N1 C7 111.2(3) . . ?
C1 N1 Zr1 123.4(3) . . ?
C7 N1 Zr1 111.2(3) . . ?
C9 N2 C8 126.9(4) . . ?
C9 N2 Zr1 94.7(3) . . ?
C8 N2 Zr1 125.6(3) . . ?
C9 N3 Si1 130.0(3) . . ?
C9 N3 Zr1 89.9(2) . . ?
Si1 N3 Zr1 139.98(19) . . ?
C2 C1 C6 119.3(4) . . ?
C2 C1 N1 120.6(4) . . ?
C6 C1 N1 120.0(4) . . ?
C1 C2 C3 120.3(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 120.1(5) . . ?
C4 C5 C6 119.6(5) . . ?
C1 C6 C5 120.3(5) . . ?
N1 C7 C8 109.4(4) . . ?
N2 C8 C7 104.2(4) . . ?
N2 C9 N3 111.8(4) . . ?
N2 C9 C10 123.2(4) . . ?
N3 C9 C10 124.9(4) . . ?
N2 C9 Zr1 55.2(2) . . ?
N3 C9 Zr1 59.8(2) . . ?
C10 C9 Zr1 159.9(3) . . ?
C11 C10 C15 119.9(4) . . ?
C11 C10 C9 121.2(4) . . ?
C15 C10 C9 118.8(4) . . ?
C10 C11 C12 119.5(5) . . ?
C13 C12 C11 119.4(6) . . ?
C12 C13 C14 121.6(6) . . ?
C13 C14 C15 119.6(6) . . ?
C14 C15 C10 119.7(5) . . ?
O1B Li1 O2B 104.7(7) . . ?
O2A Li1 O1A 118.6(6) . . ?
O1B Li1 Cl3 119.8(7) . . ?
O2B Li1 Cl3 121.5(5) . . ?
O2A Li1 Cl3 108.0(5) . . ?
O1A Li1 Cl3 106.5(5) . . ?
O1B Li1 Cl4 118.5(6) . . ?
O2B Li1 Cl4 102.9(5) . . ?
O2A Li1 Cl4 111.5(5) . . ?
O1A Li1 Cl4 118.8(5) . . ?
Cl3 Li1 Cl4 88.1(3) . . ?
O1B Li1 Zr1 120.1(6) . . ?
O2B Li1 Zr1 133.2(5) . . ?
O2A Li1 Zr1 130.6(5) . . ?
O1A Li1 Zr1 109.8(4) . . ?
Cl3 Li1 Zr1 45.85(14) . . ?
Cl4 Li1 Zr1 45.08(14) . . ?
C23A O1A C25A 136.8(15) . . ?
C23A O1A Li1 114.4(9) . . ?
C25A O1A Li1 108.7(14) . . ?
C24A C23A O1A 100.4(15) . . ?
C26A C25A O1A 98(2) . . ?
C25B O1B C23B 68.7(13) . . ?
C25B O1B Li1 141.2(16) . . ?
C23B O1B Li1 115.0(13) . . ?
C24B C23B O1B 125(2) . . ?
O1B C25B C26B 88.0(16) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21A O2A C19A C20A -41(3) . . . . ?
Li1 O2A C19A C20A 103.6(17) . . . . ?
C19A O2A C21A C22A -107(2) . . . . ?
Li1 O2A C21A C22A 109.2(12) . . . . ?
C21B O2B C19B C20B -128(3) . . . . ?
Li1 O2B C19B C20B 106(2) . . . . ?
C19B O2B C21B C22B -166(4) . . . . ?
Li1 O2B C21B C22B -34(5) . . . . ?
C17 Si1 N3 C9 102.9(5) . . . . ?
C18 Si1 N3 C9 -134.9(4) . . . . ?
C16 Si1 N3 C9 -18.8(5) . . . . ?
C17 Si1 N3 Zr1 -80.5(4) . . . . ?
C18 Si1 N3 Zr1 41.7(4) . . . . ?
C16 Si1 N3 Zr1 157.8(3) . . . . ?
C7 N1 C1 C2 74.6(5) . . . . ?
Zr1 N1 C1 C2 -61.5(5) . . . . ?
C7 N1 C1 C6 -106.2(5) . . . . ?
Zr1 N1 C1 C6 117.7(4) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
N1 C1 C2 C3 179.0(4) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C2 C1 C6 C5 0.0(7) . . . . ?
N1 C1 C6 C5 -179.2(4) . . . . ?
C4 C5 C6 C1 0.3(8) . . . . ?
C1 N1 C7 C8 -177.3(4) . . . . ?
Zr1 N1 C7 C8 -35.7(5) . . . . ?
C9 N2 C8 C7 -178.9(4) . . . . ?
Zr1 N2 C8 C7 -47.5(6) . . . . ?
N1 C7 C8 N2 49.4(5) . . . . ?
C8 N2 C9 N3 162.7(5) . . . . ?
Zr1 N2 C9 N3 20.4(4) . . . . ?
C8 N2 C9 C10 -13.4(7) . . . . ?
Zr1 N2 C9 C10 -155.7(4) . . . . ?
C8 N2 C9 Zr1 142.3(5) . . . . ?
Si1 N3 C9 N2 158.5(3) . . . . ?
Zr1 N3 C9 N2 -19.3(4) . . . . ?
Si1 N3 C9 C10 -25.5(7) . . . . ?
Zr1 N3 C9 C10 156.7(4) . . . . ?
Si1 N3 C9 Zr1 177.8(4) . . . . ?
N2 C9 C10 C11 -54.4(7) . . . . ?
N3 C9 C10 C11 130.0(5) . . . . ?
Zr1 C9 C10 C11 -133.0(8) . . . . ?
N2 C9 C10 C15 125.7(5) . . . . ?
N3 C9 C10 C15 -49.8(6) . . . . ?
Zr1 C9 C10 C15 47.2(11) . . . . ?
C15 C10 C11 C12 3.7(7) . . . . ?
C9 C10 C11 C12 -176.1(5) . . . . ?
C10 C11 C12 C13 -1.1(8) . . . . ?
C11 C12 C13 C14 -2.3(9) . . . . ?
C12 C13 C14 C15 3.1(9) . . . . ?
C13 C14 C15 C10 -0.4(8) . . . . ?
C11 C10 C15 C14 -2.9(7) . . . . ?
C9 C10 C15 C14 176.9(4) . . . . ?
C25A O1A C23A C24A -87(2) . . . . ?
Li1 O1A C23A C24A 98.5(14) . . . . ?
C23A O1A C25A C26A -86(3) . . . . ?
Li1 O1A C25A C26A 89(2) . . . . ?
O2B Li1 O1B C25B -125(2) . . . . ?
Cl3 Li1 O1B C25B 94(2) . . . . ?
Cl4 Li1 O1B C25B -11(3) . . . . ?
Zr1 Li1 O1B C25B 41(3) . . . . ?
O2B Li1 O1B C23B 148.3(13) . . . . ?
Cl3 Li1 O1B C23B 7.8(16) . . . . ?
Cl4 Li1 O1B C23B -97.8(14) . . . . ?
Zr1 Li1 O1B C23B -45.6(15) . . . . ?
C25B O1B C23B C24B 120(3) . . . . ?
Li1 O1B C23B C24B -102(2) . . . . ?
C23B O1B C25B C26B 167(2) . . . . ?
Li1 O1B C25B C26B 64(3) . . . . ?

_refine_diff_density_max         0.387
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_s1141b
_database_code_depnum_ccdc_archive 'CCDC 1486228'
_audit_update_record             
;
2016-06-17 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H64 Li4 N4 O3 Si2'
_chemical_formula_weight         660.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.156(3)
_cell_length_b                   13.583(3)
_cell_length_c                   13.801(3)
_cell_angle_alpha                89.852(5)
_cell_angle_beta                 77.833(4)
_cell_angle_gamma                77.133(4)
_cell_volume                     2169.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    194(2)
_cell_measurement_reflns_used    2632
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      22.18

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    0.114
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      194(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15358
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10511
_reflns_number_gt                4504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2510P)²+1.0198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10511
_refine_ls_number_parameters     435
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.2153
_refine_ls_R_factor_gt           0.1310
_refine_ls_wR_factor_ref         0.4519
_refine_ls_wR_factor_gt          0.3824
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.04519(8) 0.22837(9) 0.09033(8) 0.0700(3) Uani 1 1 d . . . . .
Si2 Si 0.74881(9) 0.52679(7) 0.30652(7) 0.0642(3) Uani 1 1 d . . . . .
O1 O 0.5548(3) 0.0814(3) 0.3243(4) 0.1495(6) Uani 1 1 d . U . . .
O2 O 0.7886(4) 0.3018(3) -0.0624(3) 0.1228(6) Uani 1 1 d . U . . .
O3 O 0.8730(3) 0.3412(3) 0.5084(3) 0.1143(5) Uani 1 1 d . U . . .
N1 N 0.7964(2) 0.16540(19) 0.3478(2) 0.0536(7) Uani 1 1 d . . . . .
N2 N 0.9142(2) 0.2042(2) 0.13817(19) 0.0551(7) Uani 1 1 d . . . . .
N3 N 0.6309(2) 0.2803(2) 0.18984(19) 0.0557(7) Uani 1 1 d . . . . .
N4 N 0.7156(2) 0.41232(19) 0.32192(19) 0.0529(7) Uani 1 1 d . . . . .
C1 C 0.7698(3) 0.1463(2) 0.4464(2) 0.0554(8) Uani 1 1 d . . . . .
C2 C 0.6654(3) 0.2002(3) 0.5054(3) 0.0675(10) Uani 1 1 d . . . . .
H2 H 0.6141 0.2475 0.4753 0.081 Uiso 1 1 calc R U . . .
C3 C 0.6339(4) 0.1865(3) 0.6080(3) 0.0824(12) Uani 1 1 d . . . . .
H3 H 0.5634 0.2256 0.6461 0.099 Uiso 1 1 calc R U . . .
C4 C 0.7043(4) 0.1170(3) 0.6526(3) 0.0880(12) Uani 1 1 d . . . . .
H4 H 0.6831 0.1069 0.7216 0.106 Uiso 1 1 calc R U . . .
C5 C 0.8051(4) 0.0628(3) 0.5968(3) 0.0842(12) Uani 1 1 d . . . . .
H5 H 0.8546 0.0149 0.6280 0.101 Uiso 1 1 calc R U . . .
C6 C 0.8380(3) 0.0746(3) 0.4973(3) 0.0696(10) Uani 1 1 d . . . . .
H6 H 0.9086 0.0336 0.4612 0.084 Uiso 1 1 calc R U . . .
C7 C 0.9047(3) 0.1005(2) 0.2917(3) 0.0604(9) Uani 1 1 d . . . . .
H7A H 0.9083 0.0299 0.3111 0.072 Uiso 1 1 calc R U . . .
H7B H 0.9709 0.1219 0.3097 0.072 Uiso 1 1 calc R U . . .
C8 C 0.9163(3) 0.1045(2) 0.1798(3) 0.0620(9) Uani 1 1 d . . . . .
H8A H 0.9898 0.0580 0.1473 0.074 Uiso 1 1 calc R U . . .
H8B H 0.8527 0.0787 0.1622 0.074 Uiso 1 1 calc R U . . .
C9 C 1.1395(4) 0.2298(5) 0.1814(4) 0.124(2) Uani 1 1 d . . . . .
H9A H 1.0955 0.2733 0.2396 0.185 Uiso 1 1 calc R U . . .
H9B H 1.2068 0.2559 0.1502 0.185 Uiso 1 1 calc R U . . .
H9C H 1.1654 0.1609 0.2020 0.185 Uiso 1 1 calc R U . . .
C10 C 1.1375(4) 0.1325(5) -0.0074(4) 0.125(2) Uani 1 1 d . . . . .
H10A H 1.1281 0.0648 0.0119 0.187 Uiso 1 1 calc R U . . .
H10B H 1.2186 0.1354 -0.0148 0.187 Uiso 1 1 calc R U . . .
H10C H 1.1140 0.1469 -0.0707 0.187 Uiso 1 1 calc R U . . .
C11 C 1.0209(5) 0.3546(4) 0.0333(4) 0.1076(17) Uani 1 1 d . . . . .
H11A H 1.0065 0.3467 -0.0332 0.161 Uiso 1 1 calc R U . . .
H11B H 1.0896 0.3824 0.0285 0.161 Uiso 1 1 calc R U . . .
H11C H 0.9540 0.4007 0.0747 0.161 Uiso 1 1 calc R U . . .
C12 C 0.5877(3) 0.2436(3) 0.1177(3) 0.0657(10) Uani 1 1 d . . . . .
C13 C 0.6370(3) 0.1414(3) 0.0790(3) 0.0740(11) Uani 1 1 d . . . . .
H13 H 0.6995 0.1021 0.1034 0.089 Uiso 1 1 calc R U . . .
C14 C 0.5956(4) 0.0989(4) 0.0071(4) 0.1001(15) Uani 1 1 d . . . . .
H14 H 0.6288 0.0302 -0.0143 0.120 Uiso 1 1 calc R U . . .
C15 C 0.5106(4) 0.1507(4) -0.0336(4) 0.1096(16) Uani 1 1 d . . . . .
H15 H 0.4863 0.1209 -0.0852 0.132 Uiso 1 1 calc R U . . .
C16 C 0.4589(4) 0.2500(4) 0.0023(4) 0.1081(16) Uani 1 1 d . . . . .
H16 H 0.3965 0.2870 -0.0239 0.130 Uiso 1 1 calc R U . . .
C17 C 0.4966(3) 0.2969(4) 0.0764(3) 0.0864(13) Uani 1 1 d . . . . .
H17 H 0.4602 0.3648 0.0985 0.104 Uiso 1 1 calc R U . . .
C18 C 0.5669(3) 0.3832(3) 0.2286(3) 0.0640(10) Uani 1 1 d . . . . .
H18A H 0.4829 0.3868 0.2397 0.077 Uiso 1 1 calc R U . . .
H18B H 0.5858 0.4325 0.1784 0.077 Uiso 1 1 calc R U . . .
C19 C 0.5953(3) 0.4123(3) 0.3251(3) 0.0603(9) Uani 1 1 d . . . . .
H19A H 0.5481 0.4808 0.3476 0.072 Uiso 1 1 calc R U . . .
H19B H 0.5712 0.3652 0.3758 0.072 Uiso 1 1 calc R U . . .
C20 C 0.7163(5) 0.5912(4) 0.1922(4) 0.1098(17) Uani 1 1 d . . . . .
H20A H 0.7444 0.5427 0.1351 0.165 Uiso 1 1 calc R U . . .
H20B H 0.7550 0.6475 0.1807 0.165 Uiso 1 1 calc R U . . .
H20C H 0.6327 0.6169 0.2011 0.165 Uiso 1 1 calc R U . . .
C21 C 0.6665(5) 0.6221(3) 0.4119(4) 0.1096(19) Uani 1 1 d . . . . .
H21A H 0.6082 0.6727 0.3882 0.164 Uiso 1 1 calc R U . . .
H21B H 0.7204 0.6556 0.4350 0.164 Uiso 1 1 calc R U . . .
H21C H 0.6284 0.5872 0.4667 0.164 Uiso 1 1 calc R U . . .
C22 C 0.9055(4) 0.5113(4) 0.3040(4) 0.1059(16) Uani 1 1 d . . . . .
H22A H 0.9185 0.5024 0.3715 0.159 Uiso 1 1 calc R U . . .
H22B H 0.9307 0.5716 0.2776 0.159 Uiso 1 1 calc R U . . .
H22C H 0.9497 0.4518 0.2617 0.159 Uiso 1 1 calc R U . . .
Li1 Li 0.6505(5) 0.1723(5) 0.2913(5) 0.0690(16) Uani 1 1 d . . . . .
Li2 Li 0.7917(5) 0.2482(5) 0.0656(4) 0.0677(17) Uani 1 1 d . . . . .
Li3 Li 0.7841(5) 0.3176(4) 0.4113(4) 0.0656(15) Uani 1 1 d . . . . .
Li4 Li 0.7889(4) 0.2875(4) 0.2381(4) 0.0538(13) Uani 1 1 d . . . . .
C35 C 0.3841(6) 0.1872(5) 0.3533(6) 0.1606(14) Uani 1 1 d . U . . .
H35A H 0.4248 0.2278 0.3814 0.193 Uiso 1 1 calc R U . . .
H35B H 0.3044 0.2119 0.3537 0.193 Uiso 1 1 calc R U . . .
C34 C 0.4347(5) 0.1023(5) 0.3162(6) 0.1524(7) Uani 1 1 d . U . . .
H34 H 0.4002 0.0573 0.2867 0.183 Uiso 1 1 calc R U . . .
C38 C 1.0105(5) 0.2811(5) 0.4779(4) 0.1223(7) Uani 1 1 d D U . . .
H38A H 1.0218 0.2391 0.4164 0.147 Uiso 1 1 calc R U . . .
H38B H 1.0575 0.3322 0.4618 0.147 Uiso 1 1 calc R U . . .
C39 C 1.0539(6) 0.2199(5) 0.5468(5) 0.1397(12) Uani 1 1 d D U . . .
H39A H 0.9987 0.2327 0.6108 0.210 Uiso 1 1 calc R U . . .
H39B H 1.1273 0.2343 0.5539 0.210 Uiso 1 1 calc R U . . .
H39C H 1.0666 0.1489 0.5249 0.210 Uiso 1 1 calc R U . . .
C41 C 0.7350(5) 0.4310(5) 0.6064(4) 0.1196(12) Uani 1 1 d . U . . .
H41A H 0.7041 0.4444 0.5464 0.179 Uiso 1 1 calc R U . . .
H41B H 0.7072 0.4909 0.6519 0.179 Uiso 1 1 calc R U . . .
H41C H 0.7091 0.3734 0.6388 0.179 Uiso 1 1 calc R U . . .
C40 C 0.8526(5) 0.4094(5) 0.5814(4) 0.1209(7) Uani 1 1 d . U . . .
H40A H 0.8821 0.4698 0.5588 0.145 Uiso 1 1 calc R U . . .
H40B H 0.8869 0.3814 0.6374 0.145 Uiso 1 1 calc R U . . .
C45 C 0.8729(6) 0.1628(5) -0.1432(4) 0.1339(13) Uani 1 1 d . U . . .
H45A H 0.9396 0.1529 -0.1991 0.201 Uiso 1 1 calc R U . . .
H45B H 0.8324 0.1081 -0.1452 0.201 Uiso 1 1 calc R U . . .
H45C H 0.8992 0.1622 -0.0808 0.201 Uiso 1 1 calc R U . . .
C42 C 0.7104(6) 0.4162(4) -0.0657(4) 0.1282(7) Uani 1 1 d . U . . .
H42A H 0.6516 0.4148 -0.1053 0.154 Uiso 1 1 calc R U . . .
H42B H 0.6698 0.4420 0.0024 0.154 Uiso 1 1 calc R U . . .
C43 C 0.7836(6) 0.4821(5) -0.1096(4) 0.1381(12) Uani 1 1 d . U . . .
H43A H 0.8574 0.4638 -0.0886 0.207 Uiso 1 1 calc R U . . .
H43B H 0.7454 0.5523 -0.0879 0.207 Uiso 1 1 calc R U . . .
H43C H 0.7975 0.4748 -0.1821 0.207 Uiso 1 1 calc R U . . .
C44 C 0.7960(6) 0.2577(5) -0.1497(4) 0.1282(7) Uani 1 1 d . U . . .
H44A H 0.8288 0.2964 -0.2050 0.154 Uiso 1 1 calc R U . . .
H44B H 0.7198 0.2488 -0.1581 0.154 Uiso 1 1 calc R U . . .
C37 C 0.6813(6) -0.0798(5) 0.2883(6) 0.1729(14) Uani 1 1 d D U . . .
H37A H 0.6443 -0.0952 0.2354 0.259 Uiso 1 1 calc R U . . .
H37B H 0.7161 -0.1429 0.3157 0.259 Uiso 1 1 calc R U . . .
H37C H 0.7415 -0.0436 0.2612 0.259 Uiso 1 1 calc R U . . .
C36 C 0.5857(5) -0.0099(5) 0.3752(6) 0.1603(8) Uani 1 1 d D U . . .
H36A H 0.5185 -0.0404 0.3982 0.192 Uiso 1 1 calc R U . . .
H36B H 0.6189 0.0023 0.4324 0.192 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N2 1.693(3) . ?
Si1 C10 1.870(5) . ?
Si1 C9 1.873(5) . ?
Si1 C11 1.874(5) . ?
Si1 Li2 3.124(6) . ?
Si2 N4 1.693(3) . ?
Si2 C22 1.862(5) . ?
Si2 C20 1.874(5) . ?
Si2 C21 1.900(4) . ?
Si2 Li3 3.170(6) . ?
O1 C36 1.439(8) . ?
O1 C34 1.452(7) . ?
O1 Li1 1.871(7) . ?
O2 C44 1.324(6) . ?
O2 C42 1.637(7) . ?
O2 Li2 1.913(7) . ?
O3 C40 1.316(6) . ?
O3 C38 1.654(6) . ?
O3 Li3 1.958(7) . ?
N1 C1 1.369(4) . ?
N1 C7 1.472(4) . ?
N1 Li1 2.067(7) . ?
N1 Li3 2.209(7) . ?
N1 Li4 2.243(6) . ?
N2 C8 1.467(4) . ?
N2 Li2 1.951(7) . ?
N2 Li4 1.964(5) . ?
N3 C12 1.363(5) . ?
N3 C18 1.480(4) . ?
N3 Li1 2.036(7) . ?
N3 Li4 2.182(6) . ?
N3 Li2 2.272(6) . ?
N4 C19 1.454(4) . ?
N4 Li3 1.955(6) . ?
N4 Li4 1.977(5) . ?
C1 C2 1.401(4) . ?
C1 C6 1.419(5) . ?
C2 C3 1.410(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.364(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.408(5) . ?
C12 C13 1.439(5) . ?
C12 Li2 2.447(7) . ?
C12 Li1 2.774(7) . ?
C13 C14 1.383(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.341(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.518(5) . ?
C18 Li4 2.752(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 Li4 2.626(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Li1 Li4 2.542(8) . ?
Li1 Li3 3.443(9) . ?
Li1 Li2 3.497(9) . ?
Li2 Li4 2.432(8) . ?
Li3 Li4 2.413(8) . ?
C35 C34 1.235(9) . ?
C35 H35A 0.9500 . ?
C35 H35B 0.9500 . ?
C34 H34 0.9500 . ?
C38 C39 1.373(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C40 1.362(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C45 C44 1.429(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C42 C43 1.443(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C37 C36 1.617(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Si1 C10 113.5(2) . . ?
N2 Si1 C9 115.28(19) . . ?
C10 Si1 C9 103.1(3) . . ?
N2 Si1 C11 107.84(19) . . ?
C10 Si1 C11 108.2(3) . . ?
C9 Si1 C11 108.6(3) . . ?
N2 Si1 Li2 33.54(15) . . ?
C10 Si1 Li2 105.8(2) . . ?
C9 Si1 Li2 145.05(19) . . ?
C11 Si1 Li2 80.4(2) . . ?
N4 Si2 C22 108.52(19) . . ?
N4 Si2 C20 115.3(2) . . ?
C22 Si2 C20 108.8(3) . . ?
N4 Si2 C21 112.74(19) . . ?
C22 Si2 C21 107.1(3) . . ?
C20 Si2 C21 104.1(2) . . ?
N4 Si2 Li3 32.08(15) . . ?
C22 Si2 Li3 83.0(2) . . ?
C20 Si2 Li3 144.8(2) . . ?
C21 Si2 Li3 103.72(18) . . ?
C36 O1 C34 111.8(5) . . ?
C36 O1 Li1 123.6(4) . . ?
C34 O1 Li1 123.9(4) . . ?
C44 O2 C42 105.2(4) . . ?
C44 O2 Li2 131.7(4) . . ?
C42 O2 Li2 117.1(3) . . ?
C40 O3 C38 112.5(4) . . ?
C40 O3 Li3 132.7(4) . . ?
C38 O3 Li3 113.2(3) . . ?
C1 N1 C7 114.5(2) . . ?
C1 N1 Li1 107.9(3) . . ?
C7 N1 Li1 116.6(3) . . ?
C1 N1 Li3 81.1(2) . . ?
C7 N1 Li3 123.6(3) . . ?
Li1 N1 Li3 107.2(2) . . ?
C1 N1 Li4 144.2(2) . . ?
C7 N1 Li4 95.4(2) . . ?
Li1 N1 Li4 72.2(2) . . ?
Li3 N1 Li4 65.6(2) . . ?
C8 N2 Si1 115.5(2) . . ?
C8 N2 Li2 113.7(3) . . ?
Si1 N2 Li2 117.8(2) . . ?
C8 N2 Li4 99.8(2) . . ?
Si1 N2 Li4 127.0(2) . . ?
Li2 N2 Li4 76.8(2) . . ?
C12 N3 C18 113.3(3) . . ?
C12 N3 Li1 107.7(3) . . ?
C18 N3 Li1 116.8(3) . . ?
C12 N3 Li4 144.6(2) . . ?
C18 N3 Li4 95.5(2) . . ?
Li1 N3 Li4 74.0(2) . . ?
C12 N3 Li2 80.4(2) . . ?
C18 N3 Li2 123.8(3) . . ?
Li1 N3 Li2 108.4(2) . . ?
Li4 N3 Li2 66.2(2) . . ?
C19 N4 Si2 114.9(2) . . ?
C19 N4 Li3 113.2(3) . . ?
Si2 N4 Li3 120.5(2) . . ?
C19 N4 Li4 98.7(3) . . ?
Si2 N4 Li4 127.0(2) . . ?
Li3 N4 Li4 75.7(2) . . ?
N1 C1 C2 119.1(3) . . ?
N1 C1 C6 126.2(3) . . ?
C2 C1 C6 114.7(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 121.9(3) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
N1 C7 C8 112.9(3) . . ?
N1 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C7 116.1(3) . . ?
N2 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
N2 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.4 . . ?
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 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C17 125.8(3) . . ?
N3 C12 C13 118.7(3) . . ?
C17 C12 C13 115.5(4) . . ?
N3 C12 Li2 66.3(2) . . ?
C17 C12 Li2 126.3(3) . . ?
C13 C12 Li2 79.2(3) . . ?
N3 C12 Li1 44.4(2) . . ?
C17 C12 Li1 144.9(3) . . ?
C13 C12 Li1 84.7(3) . . ?
Li2 C12 Li1 83.9(2) . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 122.6(5) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 117.9(5) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.0 . . ?
C15 C16 C17 121.9(4) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C16 120.4(4) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C19 112.5(3) . . ?
N3 C18 Li4 52.11(18) . . ?
C19 C18 Li4 69.1(2) . . ?
N3 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
Li4 C18 H18A 152.5 . . ?
N3 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
Li4 C18 H18B 98.2 . . ?
H18A C18 H18B 107.8 . . ?
N4 C19 C18 116.4(3) . . ?
N4 C19 Li4 48.09(18) . . ?
C18 C19 Li4 78.2(2) . . ?
N4 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
Li4 C19 H19A 152.3 . . ?
N4 C19 H19B 108.2 . . ?
C18 C19 H19B 108.2 . . ?
Li4 C19 H19B 95.5 . . ?
H19A C19 H19B 107.3 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 Li1 N3 124.5(4) . . ?
O1 Li1 N1 122.6(4) . . ?
N3 Li1 N1 112.8(3) . . ?
O1 Li1 Li4 176.4(4) . . ?
N3 Li1 Li4 55.6(2) . . ?
N1 Li1 Li4 57.1(2) . . ?
O1 Li1 C12 100.2(3) . . ?
N3 Li1 C12 27.90(14) . . ?
N1 Li1 C12 133.4(3) . . ?
Li4 Li1 C12 79.0(2) . . ?
O1 Li1 Li3 138.0(4) . . ?
N3 Li1 Li3 89.6(2) . . ?
N1 Li1 Li3 37.79(16) . . ?
Li4 Li1 Li3 44.47(19) . . ?
C12 Li1 Li3 117.3(2) . . ?
O1 Li1 Li2 133.3(4) . . ?
N3 Li1 Li2 38.05(16) . . ?
N1 Li1 Li2 89.9(2) . . ?
Li4 Li1 Li2 44.06(19) . . ?
C12 Li1 Li2 44.09(15) . . ?
Li3 Li1 Li2 88.5(2) . . ?
O2 Li2 N2 133.5(3) . . ?
O2 Li2 N3 121.1(3) . . ?
N2 Li2 N3 102.0(3) . . ?
O2 Li2 Li4 145.4(4) . . ?
N2 Li2 Li4 51.8(2) . . ?
N3 Li2 Li4 55.15(19) . . ?
O2 Li2 C12 98.6(3) . . ?
N2 Li2 C12 127.8(3) . . ?
N3 Li2 C12 33.30(14) . . ?
Li4 Li2 C12 87.9(2) . . ?
O2 Li2 Si1 105.2(3) . . ?
N2 Li2 Si1 28.64(12) . . ?
N3 Li2 Si1 125.9(3) . . ?
Li4 Li2 Si1 71.00(19) . . ?
C12 Li2 Si1 156.0(3) . . ?
O2 Li2 Li1 150.7(3) . . ?
N2 Li2 Li1 75.8(2) . . ?
N3 Li2 Li1 33.53(14) . . ?
Li4 Li2 Li1 46.63(19) . . ?
C12 Li2 Li1 52.05(17) . . ?
Si1 Li2 Li1 104.1(2) . . ?
N4 Li3 O3 128.9(3) . . ?
N4 Li3 N1 105.6(3) . . ?
O3 Li3 N1 122.6(3) . . ?
N4 Li3 Li4 52.6(2) . . ?
O3 Li3 Li4 145.6(3) . . ?
N1 Li3 Li4 57.9(2) . . ?
N4 Li3 Si2 27.39(13) . . ?
O3 Li3 Si2 101.9(3) . . ?
N1 Li3 Si2 128.3(2) . . ?
Li4 Li3 Si2 70.67(19) . . ?
N4 Li3 Li1 77.4(2) . . ?
O3 Li3 Li1 153.7(3) . . ?
N1 Li3 Li1 34.98(15) . . ?
Li4 Li3 Li1 47.6(2) . . ?
Si2 Li3 Li1 104.4(2) . . ?
N2 Li4 N4 152.7(3) . . ?
N2 Li4 N3 104.9(3) . . ?
N4 Li4 N3 93.7(2) . . ?
N2 Li4 N1 92.6(2) . . ?
N4 Li4 N1 103.5(2) . . ?
N3 Li4 N1 101.1(2) . . ?
N2 Li4 Li3 128.0(3) . . ?
N4 Li4 Li3 51.7(2) . . ?
N3 Li4 Li3 120.3(3) . . ?
N1 Li4 Li3 56.5(2) . . ?
N2 Li4 Li2 51.36(19) . . ?
N4 Li4 Li2 130.6(3) . . ?
N3 Li4 Li2 58.7(2) . . ?
N1 Li4 Li2 120.5(3) . . ?
Li3 Li4 Li2 176.9(3) . . ?
N2 Li4 Li1 103.7(3) . . ?
N4 Li4 Li1 103.6(3) . . ?
N3 Li4 Li1 50.35(19) . . ?
N1 Li4 Li1 50.70(19) . . ?
Li3 Li4 Li1 88.0(3) . . ?
Li2 Li4 Li1 89.3(3) . . ?
N2 Li4 C19 163.0(3) . . ?
N4 Li4 C19 33.19(14) . . ?
N3 Li4 C19 61.65(16) . . ?
N1 Li4 C19 100.1(2) . . ?
Li3 Li4 C19 69.0(2) . . ?
Li2 Li4 C19 111.8(2) . . ?
Li1 Li4 C19 76.3(2) . . ?
N2 Li4 C18 131.0(3) . . ?
N4 Li4 C18 62.07(17) . . ?
N3 Li4 C18 32.35(12) . . ?
N1 Li4 C18 113.2(2) . . ?
Li3 Li4 C18 100.7(2) . . ?
Li2 Li4 C18 79.7(2) . . ?
Li1 Li4 C18 69.1(2) . . ?
C19 Li4 C18 32.68(12) . . ?
C34 C35 H35A 120.0 . . ?
C34 C35 H35B 120.0 . . ?
H35A C35 H35B 120.0 . . ?
C35 C34 O1 109.9(7) . . ?
C35 C34 H34 125.0 . . ?
O1 C34 H34 125.0 . . ?
C39 C38 O3 117.3(5) . . ?
C39 C38 H38A 108.0 . . ?
O3 C38 H38A 108.0 . . ?
C39 C38 H38B 108.0 . . ?
O3 C38 H38B 108.0 . . ?
H38A C38 H38B 107.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C40 C41 101.0(5) . . ?
O3 C40 H40A 111.6 . . ?
C41 C40 H40A 111.6 . . ?
O3 C40 H40B 111.6 . . ?
C41 C40 H40B 111.6 . . ?
H40A C40 H40B 109.4 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C42 O2 109.9(5) . . ?
C43 C42 H42A 109.7 . . ?
O2 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
O2 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C45 101.1(5) . . ?
O2 C44 H44A 111.5 . . ?
C45 C44 H44A 111.5 . . ?
O2 C44 H44B 111.5 . . ?
C45 C44 H44B 111.5 . . ?
H44A C44 H44B 109.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C36 C37 101.2(6) . . ?
O1 C36 H36A 111.5 . . ?
C37 C36 H36A 111.5 . . ?
O1 C36 H36B 111.5 . . ?
C37 C36 H36B 111.5 . . ?
H36A C36 H36B 109.4 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Si1 N2 C8 55.9(3) . . . . ?
C9 Si1 N2 C8 -62.8(3) . . . . ?
C11 Si1 N2 C8 175.7(3) . . . . ?
Li2 Si1 N2 C8 139.1(4) . . . . ?
C10 Si1 N2 Li2 -83.2(3) . . . . ?
C9 Si1 N2 Li2 158.2(3) . . . . ?
C11 Si1 N2 Li2 36.6(3) . . . . ?
C10 Si1 N2 Li4 -177.5(3) . . . . ?
C9 Si1 N2 Li4 63.9(4) . . . . ?
C11 Si1 N2 Li4 -57.6(3) . . . . ?
Li2 Si1 N2 Li4 -94.3(4) . . . . ?
C22 Si2 N4 C19 -179.9(3) . . . . ?
C20 Si2 N4 C19 -57.6(3) . . . . ?
C21 Si2 N4 C19 61.7(3) . . . . ?
Li3 Si2 N4 C19 141.0(4) . . . . ?
C22 Si2 N4 Li3 39.1(3) . . . . ?
C20 Si2 N4 Li3 161.3(3) . . . . ?
C21 Si2 N4 Li3 -79.4(3) . . . . ?
C22 Si2 N4 Li4 -55.8(3) . . . . ?
C20 Si2 N4 Li4 66.4(3) . . . . ?
C21 Si2 N4 Li4 -174.3(3) . . . . ?
Li3 Si2 N4 Li4 -95.0(4) . . . . ?
C7 N1 C1 C2 -176.6(3) . . . . ?
Li1 N1 C1 C2 -44.9(4) . . . . ?
Li3 N1 C1 C2 60.4(3) . . . . ?
Li4 N1 C1 C2 39.3(6) . . . . ?
C7 N1 C1 C6 2.6(5) . . . . ?
Li1 N1 C1 C6 134.3(4) . . . . ?
Li3 N1 C1 C6 -120.4(4) . . . . ?
Li4 N1 C1 C6 -141.5(4) . . . . ?
N1 C1 C2 C3 -178.2(4) . . . . ?
C6 C1 C2 C3 2.5(5) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
N1 C1 C6 C5 178.4(4) . . . . ?
C2 C1 C6 C5 -2.4(6) . . . . ?
C1 N1 C7 C8 165.3(3) . . . . ?
Li1 N1 C7 C8 37.8(4) . . . . ?
Li3 N1 C7 C8 -99.1(4) . . . . ?
Li4 N1 C7 C8 -34.9(3) . . . . ?
Si1 N2 C8 C7 97.2(3) . . . . ?
Li2 N2 C8 C7 -122.1(3) . . . . ?
Li4 N2 C8 C7 -42.3(3) . . . . ?
N1 C7 C8 N2 59.5(4) . . . . ?
C18 N3 C12 C17 4.1(5) . . . . ?
Li1 N3 C12 C17 134.9(4) . . . . ?
Li4 N3 C12 C17 -137.8(4) . . . . ?
Li2 N3 C12 C17 -118.7(4) . . . . ?
C18 N3 C12 C13 -175.5(3) . . . . ?
Li1 N3 C12 C13 -44.7(4) . . . . ?
Li4 N3 C12 C13 42.5(6) . . . . ?
Li2 N3 C12 C13 61.7(3) . . . . ?
C18 N3 C12 Li2 122.8(3) . . . . ?
Li1 N3 C12 Li2 -106.4(3) . . . . ?
Li4 N3 C12 Li2 -19.2(5) . . . . ?
C18 N3 C12 Li1 -130.8(3) . . . . ?
Li4 N3 C12 Li1 87.2(5) . . . . ?
Li2 N3 C12 Li1 106.4(3) . . . . ?
N3 C12 C13 C14 178.7(4) . . . . ?
C17 C12 C13 C14 -0.9(6) . . . . ?
Li2 C12 C13 C14 -126.1(4) . . . . ?
Li1 C12 C13 C14 149.1(4) . . . . ?
C12 C13 C14 C15 2.5(7) . . . . ?
C13 C14 C15 C16 -3.2(8) . . . . ?
C14 C15 C16 C17 2.3(8) . . . . ?
N3 C12 C17 C16 -179.5(4) . . . . ?
C13 C12 C17 C16 0.1(6) . . . . ?
Li2 C12 C17 C16 95.5(5) . . . . ?
Li1 C12 C17 C16 -119.9(5) . . . . ?
C15 C16 C17 C12 -0.9(7) . . . . ?
C12 N3 C18 C19 165.4(3) . . . . ?
Li1 N3 C18 C19 39.3(4) . . . . ?
Li4 N3 C18 C19 -35.6(3) . . . . ?
Li2 N3 C18 C19 -100.6(4) . . . . ?
C12 N3 C18 Li4 -159.0(3) . . . . ?
Li1 N3 C18 Li4 74.9(3) . . . . ?
Li2 N3 C18 Li4 -64.9(3) . . . . ?
Si2 N4 C19 C18 96.8(3) . . . . ?
Li3 N4 C19 C18 -119.3(3) . . . . ?
Li4 N4 C19 C18 -41.2(3) . . . . ?
Si2 N4 C19 Li4 138.0(3) . . . . ?
Li3 N4 C19 Li4 -78.1(3) . . . . ?
N3 C18 C19 N4 59.5(4) . . . . ?
Li4 C18 C19 N4 30.0(3) . . . . ?
N3 C18 C19 Li4 29.5(3) . . . . ?
C36 O1 Li1 N3 163.1(5) . . . . ?
C34 O1 Li1 N3 -27.2(8) . . . . ?
C36 O1 Li1 N1 -12.1(7) . . . . ?
C34 O1 Li1 N1 157.6(5) . . . . ?
C36 O1 Li1 C12 148.2(5) . . . . ?
C34 O1 Li1 C12 -42.0(6) . . . . ?
C36 O1 Li1 Li3 -58.3(7) . . . . ?
C34 O1 Li1 Li3 111.4(6) . . . . ?
C36 O1 Li1 Li2 114.8(6) . . . . ?
C34 O1 Li1 Li2 -75.5(7) . . . . ?
C36 O1 C34 C35 123.7(7) . . . . ?
Li1 O1 C34 C35 -47.1(9) . . . . ?
C40 O3 C38 C39 66.5(7) . . . . ?
Li3 O3 C38 C39 -126.1(6) . . . . ?
C38 O3 C40 C41 -167.4(4) . . . . ?
Li3 O3 C40 C41 28.4(7) . . . . ?
C44 O2 C42 C43 -86.6(6) . . . . ?
Li2 O2 C42 C43 117.4(5) . . . . ?
C42 O2 C44 C45 175.2(5) . . . . ?
Li2 O2 C44 C45 -33.7(8) . . . . ?
C34 O1 C36 C37 116.1(6) . . . . ?
Li1 O1 C36 C37 -73.1(7) . . . . ?

_refine_diff_density_max         1.201
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_lw160707
_database_code_depnum_ccdc_archive 'CCDC 1495567'
_audit_update_record             
;
2016-07-23 deposited with the CCDC.
2016-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H56 Cl14 N6 Si2 Zr2'
_chemical_formula_weight         1355.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.4347(4)
_cell_length_b                   14.9823(5)
_cell_length_c                   16.8734(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.5830(10)
_cell_angle_gamma                90.00
_cell_volume                     2871.66(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9473
_cell_measurement_theta_min      2.786
_cell_measurement_theta_max      28.286

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8113
_exptl_absorpt_correction_T_max  0.8535
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21768
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5319
_reflns_number_gt                4871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0411P)²+7.4510P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5319
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.56267(2) -0.051057(17) 1.081593(15) 0.01684(10) Uani 1 1 d . . .
Si1 Si 0.87523(7) 0.15408(6) 0.89843(5) 0.0274(2) Uani 1 1 d . . .
Cl1 Cl 0.74692(6) -0.02098(5) 1.16438(5) 0.03096(18) Uani 1 1 d . . .
Cl2 Cl 0.48386(7) -0.15700(5) 1.17358(5) 0.02982(18) Uani 1 1 d . . .
Cl3 Cl 0.64760(6) -0.17816(5) 1.01484(5) 0.02818(17) Uani 1 1 d . . .
N1 N 0.5480(2) -0.05407(17) 0.84719(15) 0.0214(5) Uani 1 1 d . . .
N2 N 0.7644(2) 0.08098(16) 0.93491(14) 0.0209(5) Uani 1 1 d . . .
N3 N 0.5977(2) 0.04945(15) 0.99871(14) 0.0172(5) Uani 1 1 d . . .
C1 C 0.4802(3) -0.0930(2) 0.77703(18) 0.0248(6) Uani 1 1 d . . .
C2 C 0.4341(3) -0.1776(2) 0.7819(2) 0.0322(7) Uani 1 1 d . . .
H2 H 0.4478 -0.2107 0.8301 0.039 Uiso 1 1 calc R . .
C3 C 0.3669(3) -0.2142(3) 0.7153(2) 0.0406(9) Uani 1 1 d . . .
H3 H 0.3340 -0.2721 0.7184 0.049 Uiso 1 1 calc R . .
C4 C 0.3484(3) -0.1667(3) 0.6458(2) 0.0465(10) Uani 1 1 d . . .
H4 H 0.3029 -0.1919 0.6007 0.056 Uiso 1 1 calc R . .
C5 C 0.3958(4) -0.0820(3) 0.6409(2) 0.0443(9) Uani 1 1 d . . .
H5 H 0.3829 -0.0494 0.5924 0.053 Uiso 1 1 calc R . .
C6 C 0.4622(3) -0.0446(2) 0.7067(2) 0.0345(8) Uani 1 1 d . . .
H6 H 0.4949 0.0134 0.7035 0.041 Uiso 1 1 calc R . .
C7 C 0.6689(3) -0.0281(2) 0.82817(18) 0.0261(6) Uani 1 1 d . . .
H7A H 0.6618 0.0264 0.7947 0.031 Uiso 1 1 calc R . .
H7B H 0.6994 -0.0763 0.7961 0.031 Uiso 1 1 calc R . .
C8 C 0.7588(2) -0.0105(2) 0.90054(18) 0.0232(6) Uani 1 1 d . . .
H8A H 0.7426 -0.0526 0.9432 0.028 Uiso 1 1 calc R . .
H8B H 0.8377 -0.0253 0.8855 0.028 Uiso 1 1 calc R . .
C9 C 0.6895(2) 0.10116(19) 0.98690(17) 0.0193(6) Uani 1 1 d . . .
C10 C 0.7119(3) 0.1846(2) 1.03498(18) 0.0237(6) Uani 1 1 d . . .
C11 C 0.8105(3) 0.1892(2) 1.09167(19) 0.0298(7) Uani 1 1 d . . .
H11 H 0.8626 0.1397 1.0996 0.036 Uiso 1 1 calc R . .
C12 C 0.8324(4) 0.2663(3) 1.1365(2) 0.0422(9) Uani 1 1 d . . .
H12 H 0.8992 0.2694 1.1755 0.051 Uiso 1 1 calc R . .
C13 C 0.7576(4) 0.3384(2) 1.1246(2) 0.0474(10) Uani 1 1 d . . .
H13 H 0.7729 0.3911 1.1553 0.057 Uiso 1 1 calc R . .
C14 C 0.6601(4) 0.3342(2) 1.0679(2) 0.0438(9) Uani 1 1 d . . .
H14 H 0.6092 0.3842 1.0595 0.053 Uiso 1 1 calc R . .
C15 C 0.6364(3) 0.2572(2) 1.0231(2) 0.0321(7) Uani 1 1 d . . .
H15 H 0.5689 0.2542 0.9847 0.039 Uiso 1 1 calc R . .
C16 C 0.8728(5) 0.1269(3) 0.7908(2) 0.0612(13) Uani 1 1 d . . .
H16A H 0.8959 0.0645 0.7850 0.092 Uiso 1 1 calc R . .
H16B H 0.9280 0.1659 0.7670 0.092 Uiso 1 1 calc R . .
H16C H 0.7932 0.1361 0.7638 0.092 Uiso 1 1 calc R . .
C17 C 1.0179(3) 0.1239(3) 0.9547(3) 0.0463(10) Uani 1 1 d . . .
H17A H 1.0182 0.1417 1.0106 0.069 Uiso 1 1 calc R . .
H17B H 1.0816 0.1548 0.9317 0.069 Uiso 1 1 calc R . .
H17C H 1.0297 0.0593 0.9517 0.069 Uiso 1 1 calc R . .
C18 C 0.8398(3) 0.2740(2) 0.9037(3) 0.0428(9) Uani 1 1 d . . .
H18A H 0.7569 0.2835 0.8836 0.064 Uiso 1 1 calc R . .
H18B H 0.8898 0.3080 0.8711 0.064 Uiso 1 1 calc R . .
H18C H 0.8539 0.2942 0.9592 0.064 Uiso 1 1 calc R . .
C19 C 0.9311(4) 0.1176(3) 0.3083(3) 0.0564(11) Uani 1 1 d . . .
H19A H 0.9086 0.1803 0.3167 0.068 Uiso 1 1 calc R . .
H19B H 0.8645 0.0886 0.2754 0.068 Uiso 1 1 calc R . .
C20 C 0.2573(6) 0.3786(5) 0.0809(3) 0.094(2) Uani 1 1 d . . .
H20A H 0.3323 0.3726 0.1162 0.113 Uiso 1 1 calc R . .
H20B H 0.2723 0.3621 0.0262 0.113 Uiso 1 1 calc R . .
Cl4 Cl 1.05420(12) 0.11666(10) 0.25466(10) 0.0819(4) Uani 1 1 d . . .
Cl5 Cl 0.95241(18) 0.06381(12) 0.40126(11) 0.1056(6) Uani 1 1 d . . .
Cl6 Cl 0.2120(2) 0.48614(17) 0.08136(14) 0.1335(8) Uani 1 1 d . . .
Cl7 Cl 0.1532(3) 0.3046(2) 0.1131(2) 0.2073(18) Uani 1 1 d . . .
H1 H 0.557(3) -0.094(2) 0.881(2) 0.024(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 N3 2.124(2) . ?
Zr1 N3 2.152(2) 3_657 ?
Zr1 N1 2.424(2) 3_657 ?
Zr1 Cl1 2.4328(7) . ?
Zr1 Cl2 2.4620(8) . ?
Zr1 Cl3 2.4676(8) . ?
Zr1 Zr1 3.3274(5) 3_657 ?
Si1 N2 1.834(3) . ?
Si1 C18 1.846(4) . ?
Si1 C17 1.848(4) . ?
Si1 C16 1.857(4) . ?
N1 C1 1.460(4) . ?
N1 C7 1.506(4) . ?
N1 Zr1 2.424(2) 3_657 ?
N2 C9 1.329(4) . ?
N2 C8 1.487(4) . ?
N3 C9 1.338(4) . ?
N3 Zr1 2.152(2) 3_657 ?
C1 C2 1.380(5) . ?
C1 C6 1.385(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.367(6) . ?
C4 C5 1.386(6) . ?
C5 C6 1.389(5) . ?
C7 C8 1.526(4) . ?
C9 C10 1.496(4) . ?
C10 C15 1.389(5) . ?
C10 C11 1.394(4) . ?
C11 C12 1.388(5) . ?
C12 C13 1.379(6) . ?
C13 C14 1.384(6) . ?
C14 C15 1.388(5) . ?
C19 Cl5 1.756(5) . ?
C19 Cl4 1.758(5) . ?
C20 Cl6 1.693(7) . ?
C20 Cl7 1.758(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Zr1 N3 77.81(9) . 3_657 ?
N3 Zr1 N1 90.82(9) . 3_657 ?
N3 Zr1 N1 81.33(8) 3_657 3_657 ?
N3 Zr1 Cl1 91.75(6) . . ?
N3 Zr1 Cl1 168.23(6) 3_657 . ?
N1 Zr1 Cl1 93.55(6) 3_657 . ?
N3 Zr1 Cl2 169.23(6) . . ?
N3 Zr1 Cl2 93.27(6) 3_657 . ?
N1 Zr1 Cl2 81.76(7) 3_657 . ?
Cl1 Zr1 Cl2 96.48(3) . . ?
N3 Zr1 Cl3 97.63(6) . . ?
N3 Zr1 Cl3 94.18(6) 3_657 . ?
N1 Zr1 Cl3 169.41(6) 3_657 . ?
Cl1 Zr1 Cl3 92.57(3) . . ?
Cl2 Zr1 Cl3 88.96(3) . . ?
N3 Zr1 Zr1 39.20(6) . 3_657 ?
N3 Zr1 Zr1 38.61(6) 3_657 3_657 ?
N1 Zr1 Zr1 84.93(6) 3_657 3_657 ?
Cl1 Zr1 Zr1 130.73(2) . 3_657 ?
Cl2 Zr1 Zr1 131.61(2) . 3_657 ?
Cl3 Zr1 Zr1 97.57(2) . 3_657 ?
N2 Si1 C18 113.66(15) . . ?
N2 Si1 C17 106.57(15) . . ?
C18 Si1 C17 113.51(19) . . ?
N2 Si1 C16 105.29(16) . . ?
C18 Si1 C16 106.3(2) . . ?
C17 Si1 C16 111.2(2) . . ?
C1 N1 C7 110.2(2) . . ?
C1 N1 Zr1 113.74(17) . 3_657 ?
C7 N1 Zr1 118.82(18) . 3_657 ?
C9 N2 C8 117.7(2) . . ?
C9 N2 Si1 127.4(2) . . ?
C8 N2 Si1 114.82(19) . . ?
C9 N3 Zr1 135.96(18) . . ?
C9 N3 Zr1 121.77(18) . 3_657 ?
Zr1 N3 Zr1 102.19(9) . 3_657 ?
C2 C1 C6 120.8(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 119.9(3) . . ?
C1 C2 C3 119.4(3) . . ?
C4 C3 C2 120.1(4) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C6 120.2(4) . . ?
C1 C6 C5 119.2(3) . . ?
N1 C7 C8 115.1(2) . . ?
N2 C8 C7 117.8(2) . . ?
N2 C9 N3 122.8(3) . . ?
N2 C9 C10 117.7(2) . . ?
N3 C9 C10 119.4(3) . . ?
C15 C10 C11 120.0(3) . . ?
C15 C10 C9 120.7(3) . . ?
C11 C10 C9 119.2(3) . . ?
C12 C11 C10 119.7(3) . . ?
C13 C12 C11 120.2(3) . . ?
C12 C13 C14 120.1(3) . . ?
C13 C14 C15 120.4(4) . . ?
C14 C15 C10 119.5(3) . . ?
Cl5 C19 Cl4 114.8(3) . . ?
Cl6 C20 Cl7 112.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.080
