# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_40133
_database_code_depnum_ccdc_archive 'CCDC 1883150'
loop_
_audit_author_name
_audit_author_address
'Patrick J. Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

# Crystallographer: Brian C. Manor

# Compound 5

_audit_creation_date             2017-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C38 H74 Ce N7 Si4'
_chemical_formula_sum            'C38 H74 Ce N7 Si4'
_chemical_formula_weight         881.52

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   38.807(8)
_cell_length_b                   9.861(2)
_cell_length_c                   27.118(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.840(10)
_cell_angle_gamma                90
_cell_volume                     9417(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.39
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       needle
_exptl_crystal_F_000             3720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114682
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.571
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9070
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²+10.6106P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0496
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Ce1 Ce 0.35030(2) 0.72797(2) 0.41845(2) 0.01265(3) Uani 1 1 d . . . . .
Si1 Si 0.30872(2) 0.91152(5) 0.22506(2) 0.01743(10) Uani 1 1 d . . . . .
Si2 Si 0.39487(2) 0.87436(5) 0.25579(2) 0.01917(11) Uani 1 1 d . . . . .
Si3 Si 0.47674(2) 0.81130(6) 0.61080(2) 0.02114(11) Uani 1 1 d . . . . .
Si4 Si 0.43051(2) 0.55995(5) 0.61775(2) 0.01971(11) Uani 1 1 d . . . . .
N1 N 0.36159(4) 0.89528(15) 0.36218(6) 0.0165(3) Uani 1 1 d . . . . .
N2 N 0.35832(4) 0.67977(15) 0.33280(6) 0.0145(3) Uani 1 1 d . . . . .
N3 N 0.35495(4) 0.86004(14) 0.26999(6) 0.0138(3) Uani 1 1 d . . . . .
N4 N 0.38397(4) 0.81497(15) 0.51293(6) 0.0158(3) Uani 1 1 d . . . . .
N5 N 0.40939(4) 0.63930(15) 0.48734(6) 0.0165(3) Uani 1 1 d . . . . .
N6 N 0.43809(4) 0.69934(15) 0.58283(6) 0.0160(3) Uani 1 1 d . . . . .
N7 N 0.28654(4) 0.69394(16) 0.40852(6) 0.0195(3) Uani 1 1 d . . . . .
C1 C 0.35903(5) 0.81098(17) 0.32191(7) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.37150(5) 1.03884(18) 0.36359(8) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.3688 1.0673 0.3275 0.027 Uiso 1 1 calc R . . . .
C3 C 0.34547(6) 1.12371(19) 0.38039(8) 0.0247(4) Uani 1 1 d . . . . .
H3a H 0.3523 1.2176 0.3816 0.037 Uiso 1 1 calc GR . . . .
H3b H 0.3481 1.0954 0.4157 0.037 Uiso 1 1 calc GR . . . .
H3c H 0.3196 1.1116 0.3545 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.41247(6) 1.0612(2) 0.40491(10) 0.0387(6) Uani 1 1 d . . . . .
H4a H 0.4291 1.0046 0.3959 0.058 Uiso 1 1 calc GR . . . .
H4b H 0.4148 1.0383 0.4406 0.058 Uiso 1 1 calc GR . . . .
H4c H 0.4192 1.1545 0.4042 0.058 Uiso 1 1 calc GR . . . .
C5 C 0.35012(5) 0.57558(17) 0.29074(7) 0.0162(4) Uani 1 1 d . . . . .
H5 H 0.3403 0.6196 0.2550 0.022 Uiso 1 1 calc R . . . .
C6 C 0.32007(6) 0.47848(19) 0.29270(8) 0.0244(4) Uani 1 1 d . . . . .
H6a H 0.2982 0.5292 0.2899 0.037 Uiso 1 1 calc GR . . . .
H6b H 0.3303 0.4296 0.3264 0.037 Uiso 1 1 calc GR . . . .
H6c H 0.3129 0.4156 0.2630 0.037 Uiso 1 1 calc GR . . . .
C7 C 0.38583(6) 0.4956(2) 0.29889(8) 0.0265(4) Uani 1 1 d . . . . .
H7a H 0.3798 0.4300 0.2703 0.040 Uiso 1 1 calc GR . . . .
H7b H 0.3952 0.4501 0.3333 0.040 Uiso 1 1 calc GR . . . .
H7c H 0.4049 0.5567 0.2981 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.27336(5) 0.8099(2) 0.23888(9) 0.0274(5) Uani 1 1 d . . . . .
H8a H 0.2482 0.8333 0.2131 0.041 Uiso 1 1 calc GR . . . .
H8b H 0.2759 0.8288 0.2750 0.041 Uiso 1 1 calc GR . . . .
H8c H 0.2777 0.7151 0.2357 0.041 Uiso 1 1 calc GR . . . .
C9 C 0.29879(6) 1.0931(2) 0.23178(8) 0.0301(5) Uani 1 1 d . . . . .
H9a H 0.3185 1.1480 0.2295 0.045 Uiso 1 1 calc GR . . . .
H9b H 0.2980 1.1077 0.2663 0.045 Uiso 1 1 calc GR . . . .
H9c H 0.2748 1.1176 0.2031 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.30259(6) 0.8808(2) 0.15404(7) 0.0242(4) Uani 1 1 d . . . . .
H10a H 0.2771 0.9037 0.1292 0.036 Uiso 1 1 calc GR . . . .
H10b H 0.3073 0.7869 0.1498 0.036 Uiso 1 1 calc GR . . . .
H10c H 0.3202 0.9360 0.1466 0.036 Uiso 1 1 calc GR . . . .
C11 C 0.43865(6) 0.8345(2) 0.31818(9) 0.0313(5) Uani 1 1 d . . . . .
H11a H 0.4566 0.7886 0.3081 0.047 Uiso 1 1 calc GR . . . .
H11b H 0.4322 0.7773 0.3417 0.047 Uiso 1 1 calc GR . . . .
H11c H 0.4497 0.9172 0.3368 0.047 Uiso 1 1 calc GR . . . .
C12 C 0.39785(7) 1.0512(2) 0.23314(9) 0.0333(5) Uani 1 1 d . . . . .
H12a H 0.4210 1.0619 0.2288 0.050 Uiso 1 1 calc GR . . . .
H12b H 0.3975 1.1143 0.2599 0.050 Uiso 1 1 calc GR . . . .
H12c H 0.3766 1.0684 0.1991 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.39363(6) 0.7572(2) 0.20095(9) 0.0291(5) Uani 1 1 d . . . . .
H13a H 0.3734 0.7835 0.1670 0.044 Uiso 1 1 calc GR . . . .
H13b H 0.3894 0.6661 0.2096 0.044 Uiso 1 1 calc GR . . . .
H13c H 0.4174 0.7617 0.1980 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.41071(5) 0.71930(18) 0.52779(7) 0.0146(3) Uani 1 1 d . . . . .
C15 C 0.37567(5) 0.89587(19) 0.55198(7) 0.0191(4) Uani 1 1 d . . . . .
H15 H 0.3904 0.8605 0.5887 0.025 Uiso 1 1 calc R . . . .
C16 C 0.33348(6) 0.8843(2) 0.53852(9) 0.0302(5) Uani 1 1 d . . . . .
H16a H 0.3189 0.9181 0.5025 0.045 Uiso 1 1 calc GR . . . .
H16b H 0.3279 0.9365 0.5641 0.045 Uiso 1 1 calc GR . . . .
H16c H 0.3271 0.7909 0.5405 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.38603(6) 1.0445(2) 0.54997(9) 0.0294(5) Uani 1 1 d . . . . .
H17a H 0.3709 1.0808 0.5146 0.044 Uiso 1 1 calc GR . . . .
H17b H 0.4124 1.0513 0.5573 0.044 Uiso 1 1 calc GR . . . .
H17c H 0.3813 1.0949 0.5768 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.44061(5) 0.5517(2) 0.49060(8) 0.0208(4) Uani 1 1 d . . . . .
H18 H 0.4602 0.5515 0.5280 0.028 Uiso 1 1 calc R . . . .
C19 C 0.42620(6) 0.4081(2) 0.47441(9) 0.0332(5) Uani 1 1 d . . . . .
H19a H 0.4075 0.4074 0.4374 0.050 Uiso 1 1 calc GR . . . .
H19b H 0.4150 0.3756 0.4977 0.050 Uiso 1 1 calc GR . . . .
H19c H 0.4470 0.3503 0.4778 0.050 Uiso 1 1 calc GR . . . .
C20 C 0.45753(6) 0.6069(2) 0.45275(8) 0.0297(5) Uani 1 1 d . . . . .
H20a H 0.4379 0.6137 0.4165 0.045 Uiso 1 1 calc GR . . . .
H20b H 0.4770 0.5466 0.4530 0.045 Uiso 1 1 calc GR . . . .
H20c H 0.4682 0.6950 0.4650 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.48068(6) 0.9094(2) 0.55477(8) 0.0305(5) Uani 1 1 d . . . . .
H21a H 0.4928 0.8546 0.5374 0.046 Uiso 1 1 calc GR . . . .
H21b H 0.4955 0.9897 0.5693 0.046 Uiso 1 1 calc GR . . . .
H21c H 0.4558 0.9344 0.5287 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.47283(6) 0.9294(2) 0.66211(8) 0.0311(5) Uani 1 1 d . . . . .
H22a H 0.4944 0.9891 0.6755 0.047 Uiso 1 1 calc GR . . . .
H22b H 0.4721 0.8780 0.6917 0.047 Uiso 1 1 calc GR . . . .
H22c H 0.4500 0.9819 0.6454 0.047 Uiso 1 1 calc GR . . . .
C23 C 0.52133(6) 0.7115(2) 0.64670(9) 0.0347(5) Uani 1 1 d . . . . .
H23a H 0.5240 0.6472 0.6220 0.052 Uiso 1 1 calc GR . . . .
H23b H 0.5201 0.6643 0.6769 0.052 Uiso 1 1 calc GR . . . .
H23c H 0.5427 0.7718 0.6596 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.38063(6) 0.5014(2) 0.58046(8) 0.0262(4) Uani 1 1 d . . . . .
H24a H 0.3637 0.5764 0.5753 0.039 Uiso 1 1 calc GR . . . .
H24b H 0.3753 0.4319 0.6011 0.039 Uiso 1 1 calc GR . . . .
H24c H 0.3771 0.4659 0.5457 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.43860(6) 0.6158(2) 0.68762(8) 0.0318(5) Uani 1 1 d . . . . .
H25a H 0.4218 0.6895 0.6852 0.048 Uiso 1 1 calc GR . . . .
H25b H 0.4644 0.6450 0.7069 0.048 Uiso 1 1 calc GR . . . .
H25c H 0.4337 0.5414 0.7066 0.048 Uiso 1 1 calc GR . . . .
C26 C 0.46348(6) 0.4142(2) 0.62623(9) 0.0339(5) Uani 1 1 d . . . . .
H26a H 0.4594 0.3793 0.5911 0.051 Uiso 1 1 calc GR . . . .
H26b H 0.4587 0.3441 0.6471 0.051 Uiso 1 1 calc GR . . . .
H26c H 0.4893 0.4445 0.6448 0.051 Uiso 1 1 calc GR . . . .
C27 C 0.25671(5) 0.7873(2) 0.39375(7) 0.0200(4) Uani 1 1 d . . . . .
C28 C 0.21966(5) 0.7563(2) 0.38656(8) 0.0234(4) Uani 1 1 d . . . . .
H28 H 0.2142 0.6696 0.3948 0.031 Uiso 1 1 calc R . . . .
C29 C 0.19101(6) 0.8524(2) 0.36746(8) 0.0272(5) Uani 1 1 d . . . . .
H29 H 0.1666 0.8287 0.3627 0.036 Uiso 1 1 calc R . . . .
C30 C 0.19801(6) 0.9824(2) 0.35542(8) 0.0307(5) Uani 1 1 d . . . . .
H30 H 0.1786 1.0465 0.3427 0.041 Uiso 1 1 calc R . . . .
C31 C 0.23455(6) 1.0158(2) 0.36266(9) 0.0351(5) Uani 1 1 d . . . . .
H31 H 0.2398 1.1031 0.3548 0.047 Uiso 1 1 calc R . . . .
C32 C 0.26318(6) 0.9199(2) 0.38150(8) 0.0295(5) Uani 1 1 d . . . . .
H32 H 0.2875 0.9445 0.3862 0.039 Uiso 1 1 calc R . . . .
C33 C 0.28616(5) 0.57504(19) 0.43652(7) 0.0184(4) Uani 1 1 d . . . . .
C34 C 0.27276(5) 0.5656(2) 0.47722(8) 0.0218(4) Uani 1 1 d . . . . .
H34 H 0.2620 0.6414 0.4857 0.029 Uiso 1 1 calc R . . . .
C35 C 0.27528(6) 0.4462(2) 0.50475(8) 0.0260(4) Uani 1 1 d . . . . .
H35 H 0.2656 0.4420 0.5309 0.035 Uiso 1 1 calc R . . . .
C36 C 0.29194(6) 0.3318(2) 0.49427(9) 0.0298(5) Uani 1 1 d . . . . .
H36 H 0.2936 0.2515 0.5132 0.040 Uiso 1 1 calc R . . . .
C37 C 0.30602(6) 0.3390(2) 0.45540(9) 0.0288(5) Uani 1 1 d . . . . .
H37 H 0.3176 0.2635 0.4485 0.038 Uiso 1 1 calc R . . . .
C38 C 0.30299(5) 0.4582(2) 0.42646(8) 0.0225(4) Uani 1 1 d . . . . .
H38 H 0.3123 0.4607 0.3999 0.030 Uiso 1 1 calc R . . . .


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
Ce1 N1 2.4091(15) . ?
Ce1 N2 2.5149(14) . ?
Ce1 N4 2.4889(15) . ?
Ce1 N5 2.4318(15) . ?
Ce1 N7 2.3975(15) . ?
Ce1 C1 2.8953(17) . ?
Ce1 C14 2.9075(18) . ?
Si1 N3 1.7676(15) . ?
Si1 C8 1.860(2) . ?
Si1 C9 1.857(2) . ?
Si1 C10 1.863(2) . ?
Si2 N3 1.7518(15) . ?
Si2 C11 1.868(2) . ?
Si2 C12 1.869(2) . ?
Si2 C13 1.868(2) . ?
Si3 N6 1.7573(16) . ?
Si3 C21 1.861(2) . ?
Si3 C22 1.869(2) . ?
Si3 C23 1.869(2) . ?
Si4 N6 1.7624(16) . ?
Si4 C24 1.859(2) . ?
Si4 C25 1.869(2) . ?
Si4 C26 1.873(2) . ?
N1 C1 1.342(2) . ?
N1 C2 1.463(2) . ?
N2 C1 1.330(2) . ?
N2 C5 1.467(2) . ?
N3 C1 1.433(2) . ?
N4 C14 1.333(2) . ?
N4 C15 1.466(2) . ?
N5 C14 1.335(2) . ?
N5 C18 1.460(2) . ?
N6 C14 1.436(2) . ?
N7 C27 1.400(2) . ?
N7 C33 1.400(2) . ?
C2 C3 1.522(3) . ?
C2 C4 1.528(3) . ?
C5 C6 1.527(2) . ?
C5 C7 1.528(2) . ?
C15 C16 1.525(3) . ?
C15 C17 1.527(3) . ?
C18 C19 1.519(3) . ?
C18 C20 1.532(3) . ?
C27 C28 1.401(3) . ?
C27 C32 1.398(3) . ?
C28 C29 1.385(3) . ?
C29 C30 1.378(3) . ?
C30 C31 1.387(3) . ?
C31 C32 1.383(3) . ?
C33 C34 1.407(3) . ?
C33 C38 1.407(3) . ?
C34 C35 1.376(3) . ?
C35 C36 1.388(3) . ?
C36 C37 1.378(3) . ?
C37 C38 1.390(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
N1 Ce1 N2 54.44(5) . . ?
N1 Ce1 N4 105.04(5) . . ?
N1 Ce1 N5 111.66(5) . . ?
N1 Ce1 C1 27.40(5) . . ?
N1 Ce1 C14 112.51(5) . . ?
N2 Ce1 C1 27.32(5) . . ?
N2 Ce1 C14 125.22(5) . . ?
N4 Ce1 N2 143.20(5) . . ?
N4 Ce1 C1 128.54(5) . . ?
N4 Ce1 C14 27.21(5) . . ?
N5 Ce1 N2 101.47(5) . . ?
N5 Ce1 N4 54.22(5) . . ?
N5 Ce1 C1 111.44(5) . . ?
N5 Ce1 C14 27.12(5) . . ?
N7 Ce1 N1 118.58(5) . . ?
N7 Ce1 N2 113.08(5) . . ?
N7 Ce1 N4 103.57(5) . . ?
N7 Ce1 N5 129.17(5) . . ?
N7 Ce1 C1 116.44(5) . . ?
N7 Ce1 C14 117.54(5) . . ?
C1 Ce1 C14 125.44(5) . . ?
N3 Si1 C8 109.12(8) . . ?
N3 Si1 C9 113.69(9) . . ?
N3 Si1 C10 108.53(8) . . ?
C8 Si1 C10 109.63(10) . . ?
C9 Si1 C8 107.37(10) . . ?
C9 Si1 C10 108.46(9) . . ?
N3 Si2 C11 109.61(8) . . ?
N3 Si2 C12 109.27(9) . . ?
N3 Si2 C13 113.32(8) . . ?
C11 Si2 C12 109.61(10) . . ?
C13 Si2 C11 107.48(10) . . ?
C13 Si2 C12 107.48(10) . . ?
N6 Si3 C21 108.79(8) . . ?
N6 Si3 C22 113.05(8) . . ?
N6 Si3 C23 109.24(9) . . ?
C21 Si3 C22 110.13(10) . . ?
C21 Si3 C23 108.85(10) . . ?
C22 Si3 C23 106.69(10) . . ?
N6 Si4 C24 108.68(8) . . ?
N6 Si4 C25 108.67(9) . . ?
N6 Si4 C26 113.88(9) . . ?
C24 Si4 C25 109.64(10) . . ?
C24 Si4 C26 109.27(10) . . ?
C25 Si4 C26 106.64(10) . . ?
C1 N1 Ce1 96.90(10) . . ?
C1 N1 C2 123.31(15) . . ?
C2 N1 Ce1 139.61(11) . . ?
C1 N2 Ce1 92.48(10) . . ?
C1 N2 C5 121.78(14) . . ?
C5 N2 Ce1 141.23(11) . . ?
Si2 N3 Si1 124.08(8) . . ?
C1 N3 Si1 115.81(11) . . ?
C1 N3 Si2 120.02(11) . . ?
C14 N4 Ce1 94.16(10) . . ?
C14 N4 C15 123.11(15) . . ?
C15 N4 Ce1 138.73(11) . . ?
C14 N5 Ce1 96.71(10) . . ?
C14 N5 C18 123.76(15) . . ?
C18 N5 Ce1 138.58(11) . . ?
Si3 N6 Si4 124.25(9) . . ?
C14 N6 Si3 119.15(12) . . ?
C14 N6 Si4 116.59(11) . . ?
C27 N7 Ce1 129.11(12) . . ?
C27 N7 C33 120.66(15) . . ?
C33 N7 Ce1 107.57(11) . . ?
N1 C1 Ce1 55.69(9) . . ?
N1 C1 N3 122.00(15) . . ?
N2 C1 Ce1 60.20(8) . . ?
N2 C1 N1 115.04(15) . . ?
N2 C1 N3 122.84(15) . . ?
N3 C1 Ce1 167.70(11) . . ?
N1 C2 C3 109.85(15) . . ?
N1 C2 C4 109.86(16) . . ?
C3 C2 C4 108.57(16) . . ?
N2 C5 C6 109.36(14) . . ?
N2 C5 C7 111.19(15) . . ?
C6 C5 C7 109.34(16) . . ?
N4 C14 Ce1 58.63(9) . . ?
N4 C14 N5 114.44(15) . . ?
N4 C14 N6 123.57(15) . . ?
N5 C14 Ce1 56.17(9) . . ?
N5 C14 N6 121.96(15) . . ?
N6 C14 Ce1 172.42(12) . . ?
N4 C15 C16 109.03(15) . . ?
N4 C15 C17 110.84(15) . . ?
C16 C15 C17 109.63(16) . . ?
N5 C18 C19 109.82(16) . . ?
N5 C18 C20 109.13(16) . . ?
C19 C18 C20 110.30(16) . . ?
N7 C27 C28 124.99(18) . . ?
C32 C27 N7 118.29(17) . . ?
C32 C27 C28 116.57(18) . . ?
C29 C28 C27 121.21(19) . . ?
C30 C29 C28 121.19(19) . . ?
C29 C30 C31 118.62(19) . . ?
C32 C31 C30 120.3(2) . . ?
C31 C32 C27 122.07(19) . . ?
N7 C33 C34 124.92(17) . . ?
N7 C33 C38 117.97(17) . . ?
C38 C33 C34 116.93(18) . . ?
C35 C34 C33 121.12(18) . . ?
C34 C35 C36 121.19(19) . . ?
C37 C36 C35 118.9(2) . . ?
C36 C37 C38 120.59(19) . . ?
C37 C38 C33 121.26(18) . . ?
####################################################################### 
# 
# 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_40241
_database_code_depnum_ccdc_archive 'CCDC 1883153'
loop_
_audit_author_name
_audit_author_address
'Patrick J. Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

# Crystallographer: Yusen Qiao

# Compound 3

_audit_creation_date             2018-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C32 H80 Ce N7 Si5'
_chemical_formula_sum            'C32 H80 Ce N7 Si5'
_chemical_formula_weight         843.60

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'
Ce Ce -0.2486 2.6331 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'

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                   16.2387(7)
_cell_length_b                   15.6974(7)
_cell_length_c                   18.9770(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.966(2)
_cell_angle_gamma                90
_cell_volume                     4778.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.540
_diffrn_reflns_theta_min         1.269
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9373
_reflns_number_total             11003
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0356P)²+6.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0780
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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
Ce1 Ce 0.23090(2) 0.57424(2) 0.28671(2) 0.01251(4) Uani 1 1 d . . . . .
Si1 Si 0.15300(5) 0.50203(5) 0.11612(4) 0.02703(17) Uani 1 1 d . . . . .
Si2 Si 0.41500(4) 0.84597(4) 0.39832(4) 0.01786(14) Uani 1 1 d . . . . .
Si3 Si 0.27919(4) 0.91453(4) 0.27838(4) 0.01861(14) Uani 1 1 d . . . . .
Si4 Si 0.25427(4) 0.25013(4) 0.39966(4) 0.02000(15) Uani 1 1 d . . . . .
Si5 Si 0.25278(5) 0.37965(5) 0.52234(4) 0.02168(15) Uani 1 1 d . . . . .
N1 N 0.14121(14) 0.57255(15) 0.18045(12) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.33355(12) 0.69176(13) 0.27332(11) 0.0160(4) Uani 1 1 d . . . . .
N3 N 0.23796(13) 0.71372(13) 0.34531(11) 0.0177(4) Uani 1 1 d . . . . .
N4 N 0.33064(13) 0.83129(12) 0.32888(11) 0.0159(4) Uani 1 1 d . . . . .
N5 N 0.17031(12) 0.46244(13) 0.35854(11) 0.0174(4) Uani 1 1 d . . . . .
N6 N 0.30838(12) 0.45559(13) 0.35554(11) 0.0161(4) Uani 1 1 d . . . . .
N7 N 0.25021(13) 0.35466(13) 0.43177(11) 0.0167(4) Uani 1 1 d . . . . .
C1 C 0.08242(19) 0.6449(2) 0.17960(16) 0.0322(6) Uani 1 1 d . . . . .
H1 H 0.106811 0.683663 0.219215 0.039 Uiso 1 1 calc R . . . .
C2 C 0.0743(2) 0.6976(2) 0.11137(17) 0.0373(7) Uani 1 1 d . . . . .
H2a H 0.129579 0.717417 0.103998 0.056 Uiso 1 1 calc GR . . . .
H2b H 0.038277 0.746875 0.115533 0.056 Uiso 1 1 calc GR . . . .
H2c H 0.049880 0.662533 0.070733 0.056 Uiso 1 1 calc GR . . . .
C3 C -0.0020(2) 0.6189(3) 0.1956(2) 0.0469(9) Uani 1 1 d . . . . .
H3a H -0.027737 0.578654 0.159249 0.070 Uiso 1 1 calc GR . . . .
H3b H -0.037509 0.669422 0.195445 0.070 Uiso 1 1 calc GR . . . .
H3c H 0.004236 0.591713 0.242662 0.070 Uiso 1 1 calc GR . . . .
C4 C 0.1791(2) 0.5487(2) 0.03115(16) 0.0364(7) Uani 1 1 d . . . . .
H4a H 0.129955 0.577481 0.005339 0.055 Uiso 1 1 calc GR . . . .
H4b H 0.196425 0.503051 0.001378 0.055 Uiso 1 1 calc GR . . . .
H4c H 0.224673 0.589826 0.042419 0.055 Uiso 1 1 calc GR . . . .
C5 C 0.2450(2) 0.4374(2) 0.15715(18) 0.0442(9) Uani 1 1 d . . . . .
H5a H 0.294041 0.474322 0.167517 0.066 Uiso 1 1 calc GR . . . .
H5b H 0.255819 0.392484 0.123881 0.066 Uiso 1 1 calc GR . . . .
H5c H 0.233310 0.411460 0.201522 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.0624(2) 0.4286(2) 0.09018(19) 0.0485(9) Uani 1 1 d . . . . .
H6a H 0.056722 0.390769 0.130245 0.073 Uiso 1 1 calc GR . . . .
H6b H 0.071706 0.394430 0.048924 0.073 Uiso 1 1 calc GR . . . .
H6c H 0.011262 0.462134 0.077810 0.073 Uiso 1 1 calc GR . . . .
C7 C 0.30073(15) 0.74545(15) 0.31556(12) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.19592(16) 0.75973(16) 0.39637(13) 0.0195(5) Uani 1 1 d . . . . .
H8 H 0.224999 0.815188 0.408529 0.023 Uiso 1 1 calc R . . . .
C9 C 0.10528(17) 0.7768(2) 0.36373(16) 0.0310(6) Uani 1 1 d . . . . .
H9a H 0.103698 0.808340 0.318956 0.047 Uiso 1 1 calc GR . . . .
H9b H 0.078224 0.810556 0.397073 0.047 Uiso 1 1 calc GR . . . .
H9c H 0.075824 0.722549 0.354232 0.047 Uiso 1 1 calc GR . . . .
C10 C 0.19799(19) 0.70710(19) 0.46391(14) 0.0286(6) Uani 1 1 d . . . . .
H10a H 0.172074 0.651541 0.451788 0.043 Uiso 1 1 calc GR . . . .
H10b H 0.167283 0.736967 0.496996 0.043 Uiso 1 1 calc GR . . . .
H10c H 0.255961 0.698862 0.486465 0.043 Uiso 1 1 calc GR . . . .
C11 C 0.51369(17) 0.87513(19) 0.36534(15) 0.0270(6) Uani 1 1 d . . . . .
H11a H 0.527439 0.831099 0.332462 0.041 Uiso 1 1 calc GR . . . .
H11b H 0.558965 0.879690 0.405847 0.041 Uiso 1 1 calc GR . . . .
H11c H 0.506491 0.929928 0.340390 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.39231(19) 0.93419(18) 0.45882(16) 0.0308(6) Uani 1 1 d . . . . .
H12a H 0.389843 0.988450 0.433038 0.046 Uiso 1 1 calc GR . . . .
H12b H 0.436514 0.936742 0.500303 0.046 Uiso 1 1 calc GR . . . .
H12c H 0.338683 0.923569 0.474809 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.43071(17) 0.74545(18) 0.45061(14) 0.0258(6) Uani 1 1 d . . . . .
H13a H 0.380975 0.733445 0.472274 0.039 Uiso 1 1 calc GR . . . .
H13b H 0.479108 0.751519 0.488177 0.039 Uiso 1 1 calc GR . . . .
H13c H 0.440331 0.698423 0.418910 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.35733(18) 0.99140(18) 0.25305(16) 0.0290(6) Uani 1 1 d . . . . .
H14a H 0.388308 1.017256 0.296222 0.044 Uiso 1 1 calc GR . . . .
H14b H 0.328543 1.036033 0.222537 0.044 Uiso 1 1 calc GR . . . .
H14c H 0.396150 0.961252 0.227114 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.21656(17) 0.86956(18) 0.19643(14) 0.0272(6) Uani 1 1 d . . . . .
H15a H 0.254007 0.849104 0.164295 0.041 Uiso 1 1 calc GR . . . .
H15b H 0.179912 0.913821 0.172399 0.041 Uiso 1 1 calc GR . . . .
H15c H 0.182763 0.822046 0.209423 0.041 Uiso 1 1 calc GR . . . .
C16 C 0.20927(19) 0.97780(18) 0.32769(16) 0.0312(6) Uani 1 1 d . . . . .
H16a H 0.164950 0.940961 0.340094 0.047 Uiso 1 1 calc GR . . . .
H16b H 0.184463 1.024696 0.297506 0.047 Uiso 1 1 calc GR . . . .
H16c H 0.241664 1.000966 0.371382 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.39578(15) 0.71751(16) 0.22942(13) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.404303 0.780512 0.233597 0.021 Uiso 1 1 calc R . . . .
C18 C 0.47829(16) 0.67280(18) 0.25426(15) 0.0266(6) Uani 1 1 d . . . . .
H18a H 0.496655 0.684898 0.304930 0.040 Uiso 1 1 calc GR . . . .
H18b H 0.520260 0.693469 0.226449 0.040 Uiso 1 1 calc GR . . . .
H18c H 0.471113 0.611210 0.247392 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.36478(18) 0.6949(2) 0.15158(14) 0.0290(6) Uani 1 1 d . . . . .
H19a H 0.358170 0.633015 0.146884 0.044 Uiso 1 1 calc GR . . . .
H19b H 0.405298 0.714536 0.121904 0.044 Uiso 1 1 calc GR . . . .
H19c H 0.310970 0.722658 0.135959 0.044 Uiso 1 1 calc GR . . . .
C20 C 0.09032(15) 0.42850(17) 0.37155(14) 0.0215(5) Uani 1 1 d . . . . .
H20 H 0.100852 0.378173 0.404017 0.026 Uiso 1 1 calc R . . . .
C21 C 0.03760(17) 0.3997(2) 0.30124(16) 0.0301(6) Uani 1 1 d . . . . .
H21a H 0.031069 0.447315 0.267415 0.045 Uiso 1 1 calc GR . . . .
H21b H -0.017399 0.381205 0.310376 0.045 Uiso 1 1 calc GR . . . .
H21c H 0.065510 0.352266 0.281090 0.045 Uiso 1 1 calc GR . . . .
C22 C 0.04329(18) 0.4956(2) 0.40737(16) 0.0323(7) Uani 1 1 d . . . . .
H22a H 0.077028 0.513249 0.452384 0.048 Uiso 1 1 calc GR . . . .
H22b H -0.009611 0.471740 0.416961 0.048 Uiso 1 1 calc GR . . . .
H22c H 0.032178 0.545107 0.375834 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.24266(15) 0.42425(15) 0.38150(12) 0.0151(4) Uani 1 1 d . . . . .
C24 C 0.39409(15) 0.43087(16) 0.38242(14) 0.0196(5) Uani 1 1 d . . . . .
H24 H 0.394821 0.391721 0.424081 0.023 Uiso 1 1 calc R . . . .
C25 C 0.44538(17) 0.51017(19) 0.40579(15) 0.0284(6) Uani 1 1 d . . . . .
H25a H 0.440738 0.550702 0.366088 0.043 Uiso 1 1 calc GR . . . .
H25b H 0.503948 0.494153 0.420005 0.043 Uiso 1 1 calc GR . . . .
H25c H 0.424435 0.536615 0.446290 0.043 Uiso 1 1 calc GR . . . .
C26 C 0.43222(17) 0.3857(2) 0.32392(16) 0.0304(6) Uani 1 1 d . . . . .
H26a H 0.399377 0.334770 0.308431 0.046 Uiso 1 1 calc GR . . . .
H26b H 0.489665 0.369014 0.342496 0.046 Uiso 1 1 calc GR . . . .
H26c H 0.432075 0.424240 0.283287 0.046 Uiso 1 1 calc GR . . . .
C27 C 0.22504(18) 0.24839(18) 0.30092(14) 0.0273(6) Uani 1 1 d . . . . .
H27a H 0.167836 0.269295 0.287836 0.041 Uiso 1 1 calc GR . . . .
H27b H 0.228715 0.189931 0.283548 0.041 Uiso 1 1 calc GR . . . .
H27c H 0.263171 0.285016 0.279361 0.041 Uiso 1 1 calc GR . . . .
C28 C 0.35936(18) 0.19921(18) 0.42102(16) 0.0297(6) Uani 1 1 d . . . . .
H28a H 0.401014 0.235399 0.403530 0.045 Uiso 1 1 calc GR . . . .
H28b H 0.358257 0.143287 0.397930 0.045 Uiso 1 1 calc GR . . . .
H28c H 0.373864 0.192259 0.472789 0.045 Uiso 1 1 calc GR . . . .
C29 C 0.1807(2) 0.18381(18) 0.44253(17) 0.0329(7) Uani 1 1 d . . . . .
H29a H 0.199137 0.182407 0.494211 0.049 Uiso 1 1 calc GR . . . .
H29b H 0.179762 0.125728 0.423470 0.049 Uiso 1 1 calc GR . . . .
H29c H 0.124681 0.208414 0.432434 0.049 Uiso 1 1 calc GR . . . .
C30 C 0.1528(2) 0.3594(2) 0.55679(16) 0.0370(7) Uani 1 1 d . . . . .
H30a H 0.108447 0.394368 0.530268 0.055 Uiso 1 1 calc GR . . . .
H30b H 0.159515 0.374061 0.607549 0.055 Uiso 1 1 calc GR . . . .
H30c H 0.137936 0.299011 0.550588 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.2803(2) 0.49409(19) 0.53574(15) 0.0338(7) Uani 1 1 d . . . . .
H31a H 0.334578 0.504736 0.520947 0.051 Uiso 1 1 calc GR . . . .
H31b H 0.283137 0.508692 0.586270 0.051 Uiso 1 1 calc GR . . . .
H31c H 0.237725 0.529182 0.507063 0.051 Uiso 1 1 calc GR . . . .
C32 C 0.3345(2) 0.3140(2) 0.57779(15) 0.0331(7) Uani 1 1 d . . . . .
H32a H 0.320674 0.253478 0.571133 0.050 Uiso 1 1 calc GR . . . .
H32b H 0.336953 0.329072 0.628188 0.050 Uiso 1 1 calc GR . . . .
H32c H 0.388776 0.325056 0.563114 0.050 Uiso 1 1 calc GR . . . .


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
Ce1 N1 2.296(2) . ?
Ce1 N2 2.526(2) . ?
Ce1 N3 2.450(2) . ?
Ce1 N5 2.515(2) . ?
Ce1 N6 2.499(2) . ?
Si1 N1 1.681(2) . ?
Si1 C4 1.879(3) . ?
Si1 C5 1.872(4) . ?
Si1 C6 1.874(3) . ?
Si2 N4 1.762(2) . ?
Si2 C11 1.866(3) . ?
Si2 C12 1.872(3) . ?
Si2 C13 1.860(3) . ?
Si3 N4 1.753(2) . ?
Si3 C14 1.867(3) . ?
Si3 C15 1.860(3) . ?
Si3 C16 1.866(3) . ?
Si4 N7 1.755(2) . ?
Si4 C27 1.860(3) . ?
Si4 C28 1.871(3) . ?
Si4 C29 1.864(3) . ?
Si5 N7 1.757(2) . ?
Si5 C30 1.870(3) . ?
Si5 C31 1.859(3) . ?
Si5 C32 1.870(3) . ?
N1 C1 1.482(4) . ?
N2 C7 1.330(3) . ?
N2 C17 1.463(3) . ?
N3 C7 1.336(3) . ?
N3 C8 1.460(3) . ?
N4 C7 1.441(3) . ?
N5 C20 1.460(3) . ?
N5 C23 1.330(3) . ?
N6 C23 1.337(3) . ?
N6 C24 1.458(3) . ?
N7 C23 1.443(3) . ?
C1 C2 1.525(4) . ?
C1 C3 1.506(4) . ?
C8 C9 1.529(4) . ?
C8 C10 1.521(4) . ?
C17 C18 1.521(4) . ?
C17 C19 1.526(3) . ?
C20 C21 1.537(4) . ?
C20 C22 1.522(4) . ?
C24 C25 1.525(4) . ?
C24 C26 1.528(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ce1 N2 104.98(7) . . ?
N1 Ce1 N3 112.79(8) . . ?
N1 Ce1 N5 102.69(7) . . ?
N1 Ce1 N6 130.47(7) . . ?
N3 Ce1 N2 53.70(6) . . ?
N3 Ce1 N5 111.84(7) . . ?
N3 Ce1 N6 116.40(7) . . ?
N5 Ce1 N2 152.17(7) . . ?
N6 Ce1 N2 108.09(7) . . ?
N6 Ce1 N5 53.43(6) . . ?
N1 Si1 C4 115.67(13) . . ?
N1 Si1 C5 103.23(13) . . ?
N1 Si1 C6 114.97(15) . . ?
C5 Si1 C4 107.21(17) . . ?
C5 Si1 C6 108.59(18) . . ?
C6 Si1 C4 106.71(15) . . ?
N4 Si2 C11 112.92(11) . . ?
N4 Si2 C12 110.56(12) . . ?
N4 Si2 C13 108.30(11) . . ?
C11 Si2 C12 106.60(14) . . ?
C13 Si2 C11 109.47(13) . . ?
C13 Si2 C12 108.92(14) . . ?
N4 Si3 C14 109.71(12) . . ?
N4 Si3 C15 109.03(11) . . ?
N4 Si3 C16 113.44(12) . . ?
C15 Si3 C14 109.58(13) . . ?
C15 Si3 C16 108.98(14) . . ?
C16 Si3 C14 106.03(14) . . ?
N7 Si4 C27 110.24(11) . . ?
N7 Si4 C28 113.99(12) . . ?
N7 Si4 C29 108.02(12) . . ?
C27 Si4 C28 107.03(13) . . ?
C27 Si4 C29 110.56(14) . . ?
C29 Si4 C28 106.95(14) . . ?
N7 Si5 C30 114.48(13) . . ?
N7 Si5 C31 108.55(12) . . ?
N7 Si5 C32 109.51(12) . . ?
C31 Si5 C30 108.68(15) . . ?
C31 Si5 C32 108.73(15) . . ?
C32 Si5 C30 106.77(14) . . ?
Si1 N1 Ce1 121.12(12) . . ?
C1 N1 Ce1 108.67(17) . . ?
C1 N1 Si1 130.00(19) . . ?
C7 N2 Ce1 93.98(14) . . ?
C7 N2 C17 123.0(2) . . ?
C17 N2 Ce1 141.65(15) . . ?
C7 N3 Ce1 97.25(14) . . ?
C7 N3 C8 124.2(2) . . ?
C8 N3 Ce1 138.54(15) . . ?
Si3 N4 Si2 124.06(12) . . ?
C7 N4 Si2 117.07(15) . . ?
C7 N4 Si3 118.82(16) . . ?
C20 N5 Ce1 141.24(15) . . ?
C23 N5 Ce1 95.27(14) . . ?
C23 N5 C20 122.9(2) . . ?
C23 N6 Ce1 95.80(14) . . ?
C23 N6 C24 123.1(2) . . ?
C24 N6 Ce1 139.15(16) . . ?
Si4 N7 Si5 123.50(12) . . ?
C23 N7 Si4 118.83(16) . . ?
C23 N7 Si5 117.66(16) . . ?
N1 C1 C2 113.3(2) . . ?
N1 C1 C3 113.3(3) . . ?
C3 C1 C2 111.0(3) . . ?
N2 C7 N3 115.0(2) . . ?
N2 C7 N4 122.8(2) . . ?
N3 C7 N4 122.2(2) . . ?
N3 C8 C9 109.8(2) . . ?
N3 C8 C10 109.8(2) . . ?
C10 C8 C9 109.3(2) . . ?
N2 C17 C18 110.4(2) . . ?
N2 C17 C19 109.5(2) . . ?
C18 C17 C19 109.5(2) . . ?
N5 C20 C21 110.5(2) . . ?
N5 C20 C22 110.1(2) . . ?
C22 C20 C21 109.9(2) . . ?
N5 C23 N6 115.4(2) . . ?
N5 C23 N7 122.5(2) . . ?
N6 C23 N7 122.1(2) . . ?
N6 C24 C25 109.4(2) . . ?
N6 C24 C26 110.0(2) . . ?
C25 C24 C26 109.0(2) . . ?
####################################################################### 
# 
# 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_40165
_database_code_depnum_ccdc_archive 'CCDC 1883152'
loop_
_audit_author_name
_audit_author_address
'Patrick J. Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

# Crystallographer: Patrick J. Carroll

# Compound 2

_audit_creation_date             2017-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C33 H82 Ce N7 Si5'
_chemical_formula_sum            'C33 H82 Ce N7 Si5'
_chemical_formula_weight         857.62

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'
Ce Ce -0.2486 2.6331 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   27.5818(19)
_cell_length_b                   11.4017(7)
_cell_length_c                   16.4584(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.124(4)
_cell_angle_gamma                90
_cell_volume                     4919.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            76782
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_min         1.554
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                5007
_reflns_number_total             5678
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX2 v2014.11-0'
_computing_data_reduction        'Bruker SAINT v8.34A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0204P)²+4.3098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0518
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct

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
Ce1 Ce 0.500000 0.72851(2) 0.250000 0.01065(5) Uani 1 2 d S T P A .
Si1 Si 0.69626(2) 0.81323(5) 0.27849(3) 0.01858(12) Uani 1 1 d . . . . .
Si2 Si 0.66547(2) 1.02901(5) 0.36285(3) 0.01934(12) Uani 1 1 d . . . . .
N1 N 0.56506(5) 0.85449(13) 0.22011(9) 0.0140(3) Uani 1 1 d . . . . .
N2 N 0.58734(5) 0.78020(13) 0.35303(9) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.65136(5) 0.89248(13) 0.31202(9) 0.0144(3) Uani 1 1 d . . . . .
N4 N 0.500000 0.5236(2) 0.250000 0.0323(6) Uani 1 2 d S T P . .
C1 C 0.60105(7) 0.84265(15) 0.29551(11) 0.0129(4) Uani 1 1 d . . . . .
C2 C 0.62396(7) 0.74375(16) 0.43402(11) 0.0174(4) Uani 1 1 d . . . . .
H2 H 0.656754 0.786770 0.442380 0.021 Uiso 1 1 calc R . . . .
C3 C 0.60359(8) 0.7728(2) 0.50795(11) 0.0247(4) Uani 1 1 d . . . . .
H3a H 0.596955 0.857195 0.508297 0.037 Uiso 1 1 calc GR . . . .
H3b H 0.628898 0.750275 0.562097 0.037 Uiso 1 1 calc GR . . . .
H3c H 0.571841 0.729525 0.500894 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.63388(8) 0.61248(17) 0.43266(13) 0.0264(5) Uani 1 1 d . . . . .
H4a H 0.601560 0.569899 0.420920 0.040 Uiso 1 1 calc GR . . . .
H4b H 0.657085 0.588083 0.488276 0.040 Uiso 1 1 calc GR . . . .
H4c H 0.649366 0.594978 0.387916 0.040 Uiso 1 1 calc GR . . . .
C5 C 0.56928(7) 0.93677(16) 0.15487(11) 0.0168(4) Uani 1 1 d . . . . .
H5 H 0.606148 0.952911 0.163211 0.020 Uiso 1 1 calc R . . . .
C6 C 0.54531(8) 0.88265(18) 0.06712(11) 0.0242(4) Uani 1 1 d . . . . .
H6a H 0.563924 0.811213 0.062082 0.036 Uiso 1 1 calc GR . . . .
H6b H 0.546957 0.938751 0.022936 0.036 Uiso 1 1 calc GR . . . .
H6c H 0.509596 0.863107 0.059743 0.036 Uiso 1 1 calc GR . . . .
C7 C 0.54242(8) 1.05160(18) 0.16172(13) 0.0275(5) Uani 1 1 d . . . . .
H7a H 0.506049 1.036604 0.151802 0.041 Uiso 1 1 calc GR . . . .
H7b H 0.546492 1.107059 0.118818 0.041 Uiso 1 1 calc GR . . . .
H7c H 0.557470 1.084907 0.218952 0.041 Uiso 1 1 calc GR . . . .
C8 C 0.66397(8) 0.6968(2) 0.20203(14) 0.0319(5) Uani 1 1 d . . . . .
H8a H 0.645263 0.644847 0.229169 0.048 Uiso 1 1 calc GR . . . .
H8b H 0.689505 0.651330 0.185380 0.048 Uiso 1 1 calc GR . . . .
H8c H 0.640084 0.732826 0.151157 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.73094(9) 0.9110(2) 0.22514(17) 0.0421(6) Uani 1 1 d . . . . .
H9a H 0.706352 0.951839 0.177507 0.063 Uiso 1 1 calc GR . . . .
H9b H 0.753999 0.864098 0.203385 0.063 Uiso 1 1 calc GR . . . .
H9c H 0.750754 0.968643 0.266366 0.063 Uiso 1 1 calc GR . . . .
C10 C 0.74441(8) 0.7403(2) 0.37065(14) 0.0320(5) Uani 1 1 d . . . . .
H10a H 0.763434 0.800090 0.410773 0.048 Uiso 1 1 calc GR . . . .
H10b H 0.768083 0.694457 0.349599 0.048 Uiso 1 1 calc GR . . . .
H10c H 0.726929 0.688195 0.399835 0.048 Uiso 1 1 calc GR . . . .
C11 C 0.61483(9) 1.07098(19) 0.40895(15) 0.0327(5) Uani 1 1 d . . . . .
H11a H 0.581364 1.058110 0.366518 0.049 Uiso 1 1 calc GR . . . .
H11b H 0.618529 1.154010 0.425099 0.049 Uiso 1 1 calc GR . . . .
H11c H 0.617753 1.023070 0.459693 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.72772(9) 1.0244(2) 0.44978(16) 0.0423(6) Uani 1 1 d . . . . .
H12a H 0.726099 0.965952 0.492505 0.063 Uiso 1 1 calc GR . . . .
H12b H 0.734977 1.101712 0.476896 0.063 Uiso 1 1 calc GR . . . .
H12c H 0.754846 1.003160 0.425675 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.67224(9) 1.14702(19) 0.28802(16) 0.0361(5) Uani 1 1 d . . . . .
H13a H 0.703944 1.135134 0.274083 0.054 Uiso 1 1 calc GR . . . .
H13b H 0.673149 1.223728 0.315320 0.054 Uiso 1 1 calc GR . . . .
H13c H 0.643170 1.143980 0.235483 0.054 Uiso 1 1 calc GR . . . .
Si3 Si 0.51993(10) 0.4531(2) 0.18792(14) 0.0189(2) Uani 0.5 1 d . . . A -1
C15 C 0.47729(17) 0.3382(3) 0.1209(3) 0.0189(2) Uani 0.5 1 d . . . A -1
H15a H 0.474317 0.272230 0.157235 0.028 Uiso 0.5 1 calc GR . . A -1
H15b H 0.491814 0.310472 0.077048 0.028 Uiso 0.5 1 calc GR . . A -1
H15c H 0.443431 0.371670 0.093287 0.028 Uiso 0.5 1 calc GR . . A -1
C16 C 0.58344(17) 0.3817(4) 0.2341(3) 0.0189(2) Uani 0.5 1 d . . . A -1
H16a H 0.607477 0.437987 0.270272 0.028 Uiso 0.5 1 calc GR . . A -1
H16b H 0.596154 0.355494 0.187795 0.028 Uiso 0.5 1 calc GR . . A -1
H16c H 0.580042 0.313944 0.268657 0.028 Uiso 0.5 1 calc GR . . A -1
C17 C 0.5288(3) 0.5760(4) 0.1140(4) 0.0189(2) Uani 0.5 1 d . . . A -1
H17a H 0.495720 0.612754 0.085535 0.028 Uiso 0.5 1 calc GR . . A -1
H17b H 0.542678 0.542964 0.070981 0.028 Uiso 0.5 1 calc GR . . A -1
H17c H 0.552380 0.634897 0.147870 0.028 Uiso 0.5 1 calc GR . . A -1
C14' C 0.4763(4) 0.4670(9) 0.3202(5) 0.0189(2) Uani 0.5 1 d D . . A -2
C15' C 0.42309(17) 0.4142(4) 0.2811(3) 0.0189(2) Uani 0.5 1 d D . . A -2
H15a' H 0.399409 0.475507 0.250936 0.028 Uiso 0.5 1 calc GR . . A -2
H15b' H 0.411277 0.381284 0.326670 0.028 Uiso 0.5 1 calc GR . . A -2
H15c' H 0.424515 0.352021 0.240839 0.028 Uiso 0.5 1 calc GR . . A -2
C16' C 0.51117(17) 0.3695(3) 0.3730(3) 0.0189(2) Uani 0.5 1 d D . . A -2
H16a' H 0.513358 0.304839 0.335062 0.028 Uiso 0.5 1 calc GR . . A -2
H16b' H 0.496852 0.340534 0.416746 0.028 Uiso 0.5 1 calc GR . . A -2
H16c' H 0.545336 0.401372 0.400605 0.028 Uiso 0.5 1 calc GR . . A -2
C17' C 0.4719(3) 0.5565(4) 0.3861(4) 0.0189(2) Uani 0.5 1 d D . . A -2
H17a' H 0.505595 0.589277 0.415546 0.028 Uiso 0.5 1 calc GR . . A -2
H17b' H 0.458305 0.518205 0.427737 0.028 Uiso 0.5 1 calc GR . . A -2
H17c' H 0.448764 0.619643 0.357299 0.028 Uiso 0.5 1 calc GR . . A -2


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
Ce1 N1 2.4646(15) . ?
Ce1 N1 2.4647(15) 2_655 ?
Ce1 N2 2.5465(14) . ?
Ce1 N4 2.337(2) . ?
Si1 N3 1.7550(16) . ?
Si1 C8 1.855(2) . ?
Si1 C9 1.858(2) . ?
Si1 C10 1.871(2) . ?
Si2 N3 1.7526(16) . ?
Si2 C11 1.848(2) . ?
Si2 C12 1.863(2) . ?
Si2 C13 1.872(2) . ?
N1 C1 1.333(2) . ?
N1 C5 1.457(2) . ?
N2 C1 1.330(2) . ?
N2 C2 1.460(2) . ?
N3 C1 1.445(2) . ?
N4 Si3 1.530(3) . ?
N4 C14' 1.626(11) . ?
C2 C3 1.527(3) . ?
C2 C4 1.523(3) . ?
C5 C6 1.520(3) . ?
C5 C7 1.526(3) . ?
Si3 C15 1.874(4) . ?
Si3 C16 1.866(5) . ?
Si3 C17 1.920(6) . ?
C14' C15' 1.532(11) . ?
C14' C16' 1.547(9) . ?
C14' C17' 1.521(9) . ?

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
N1 Ce1 N1 108.70(7) . 2_655 ?
N1 Ce1 N2 109.20(5) 2_655 . ?
N1 Ce1 N2 53.23(5) . . ?
N4 Ce1 N1 125.65(4) . 2_655 ?
N4 Ce1 N1 125.65(4) . . ?
N4 Ce1 N2 103.38(3) . . ?
N3 Si1 C8 110.17(9) . . ?
N3 Si1 C9 110.92(9) . . ?
N3 Si1 C10 111.48(9) . . ?
C8 Si1 C9 108.53(12) . . ?
C8 Si1 C10 107.57(10) . . ?
C9 Si1 C10 108.05(11) . . ?
N3 Si2 C11 109.99(9) . . ?
N3 Si2 C12 110.88(9) . . ?
N3 Si2 C13 112.16(9) . . ?
C11 Si2 C12 109.01(12) . . ?
C11 Si2 C13 109.07(11) . . ?
C12 Si2 C13 105.59(12) . . ?
C1 N1 Ce1 97.63(11) . . ?
C1 N1 C5 122.95(15) . . ?
C5 N1 Ce1 138.78(11) . . ?
C1 N2 Ce1 93.98(10) . . ?
C1 N2 C2 122.21(15) . . ?
C2 N2 Ce1 141.68(11) . . ?
Si2 N3 Si1 122.26(9) . . ?
C1 N3 Si1 117.96(11) . . ?
C1 N3 Si2 119.78(11) . . ?
Si3 N4 Ce1 121.67(10) . . ?
Si3 N4 C14' 125.0(3) . . ?
C14' N4 Ce1 113.4(3) . . ?
N1 C1 Ce1 55.80(9) . . ?
N1 C1 N3 121.92(15) . . ?
N2 C1 Ce1 59.32(9) . . ?
N2 C1 N1 114.99(15) . . ?
N2 C1 N3 123.08(15) . . ?
N3 C1 Ce1 175.03(12) . . ?
N2 C2 C3 110.13(15) . . ?
N2 C2 C4 110.04(15) . . ?
C4 C2 C3 109.70(16) . . ?
N1 C5 C6 109.15(15) . . ?
N1 C5 C7 110.24(15) . . ?
C6 C5 C7 109.93(16) . . ?
N4 Si3 Ce1 35.80(9) . . ?
N4 Si3 C15 118.06(19) . . ?
N4 Si3 C16 116.34(18) . . ?
N4 Si3 C17 100.5(3) . . ?
C15 Si3 Ce1 133.83(17) . . ?
C15 Si3 C16 105.8(2) . . ?
C15 Si3 C17 108.5(3) . . ?
C16 Si3 Ce1 119.99(16) . . ?
C17 Si3 Ce1 65.2(2) . . ?
C17 Si3 C16 106.8(3) . . ?
C15' C14' N4 113.7(5) . . ?
C15' C14' C16' 107.4(7) . . ?
C15' C14' C17' 106.4(6) . . ?
C16' C14' N4 111.6(5) . . ?
C16' C14' C17' 104.8(6) . . ?
C17' C14' N4 112.3(8) . . ?
####################################################################### 
# 
# 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_40143
_database_code_depnum_ccdc_archive 'CCDC 1883151'
loop_
_audit_author_name
_audit_author_address
'Patrick J. Carroll'
;University of Pennsylvania
United States of America
;
_audit_update_record             
;
2018-12-05 deposited with the CCDC.	2019-02-28 downloaded from the CCDC.
;

# Crystallographer: Brian C. Manor

# Compound 4

_audit_creation_date             2017-06-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_formula_moiety         'C35 H76 Ce N7 Si4'
_chemical_formula_sum            'C35 H76 Ce N7 Si4'
_chemical_formula_weight         847.50

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'
Ce Ce -0.2486 2.6331 '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'

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

_cell_length_a                   9.7891(6)
_cell_length_b                   13.8429(8)
_cell_length_c                   18.3691(10)
_cell_angle_alpha                104.602(2)
_cell_angle_beta                 95.608(2)
_cell_angle_gamma                102.710(2)
_cell_volume                     2318.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.98
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       prism
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82591
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_number_gt                9743
_reflns_number_total             10665
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'Bruker SAINT v8.37A'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+1.6707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0479
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual

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
Ce1 Ce 0.37660(2) 0.63692(2) 0.30244(2) 0.01046(3) Uani 1 1 d . . . . .
Si1 Si 0.08610(5) 0.29743(4) 0.36444(3) 0.01786(10) Uani 1 1 d . . . . .
Si2 Si 0.13090(5) 0.22181(4) 0.19741(3) 0.01805(10) Uani 1 1 d . . . . .
Si3 Si 0.28995(6) 0.75523(4) 0.04209(3) 0.02161(11) Uani 1 1 d . . . . .
Si4 Si 0.57763(5) 0.88943(4) 0.14031(3) 0.01871(10) Uani 1 1 d . . . . .
N1 N 0.16405(14) 0.49468(10) 0.27978(8) 0.0133(3) Uani 1 1 d . . . . .
N2 N 0.37175(14) 0.45271(10) 0.29763(8) 0.0121(3) Uani 1 1 d . . . . .
N3 N 0.15504(14) 0.31895(10) 0.28331(8) 0.0116(3) Uani 1 1 d . . . . .
N4 N 0.31278(15) 0.75846(10) 0.23204(8) 0.0137(3) Uani 1 1 d . . . . .
N5 N 0.45997(16) 0.66259(11) 0.18564(8) 0.0154(3) Uani 1 1 d . . . . .
N6 N 0.41967(16) 0.79147(11) 0.12364(8) 0.0152(3) Uani 1 1 d . . . . .
N7 N 0.47222(15) 0.75002(11) 0.42568(8) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.23069(17) 0.42202(12) 0.28660(9) 0.0110(3) Uani 1 1 d . . . . .
C2 C 0.01061(17) 0.47162(13) 0.25600(10) 0.0170(3) Uani 1 1 d . . . . .
H2 H -0.0311 0.3981 0.2490 0.023 Uiso 1 1 calc R . . . .
C3 C -0.0543(2) 0.53522(16) 0.31691(13) 0.0288(4) Uani 1 1 d . . . . .
H3a H -0.0146 0.6073 0.3235 0.043 Uiso 1 1 calc GR . . . .
H3b H -0.0341 0.5196 0.3642 0.043 Uiso 1 1 calc GR . . . .
H3c H -0.1552 0.5189 0.3014 0.043 Uiso 1 1 calc GR . . . .
C4 C -0.0206(2) 0.49663(17) 0.18103(12) 0.0310(5) Uani 1 1 d . . . . .
H4a H 0.0230 0.4581 0.1432 0.046 Uiso 1 1 calc GR . . . .
H4b H 0.0170 0.5691 0.1881 0.046 Uiso 1 1 calc GR . . . .
H4c H -0.1213 0.4785 0.1645 0.046 Uiso 1 1 calc GR . . . .
C5 C 0.46171(17) 0.38827(13) 0.31734(10) 0.0148(3) Uani 1 1 d . . . . .
H5 H 0.4016 0.3268 0.3259 0.020 Uiso 1 1 calc R . . . .
C6 C 0.56505(19) 0.44909(14) 0.39035(11) 0.0213(4) Uani 1 1 d . . . . .
H6a H 0.6244 0.4072 0.4034 0.032 Uiso 1 1 calc GR . . . .
H6b H 0.5129 0.4681 0.4310 0.032 Uiso 1 1 calc GR . . . .
H6c H 0.6230 0.5102 0.3827 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.5438(2) 0.35466(16) 0.25305(12) 0.0264(4) Uani 1 1 d . . . . .
H7a H 0.4783 0.3167 0.2071 0.040 Uiso 1 1 calc GR . . . .
H7b H 0.6007 0.3116 0.2667 0.040 Uiso 1 1 calc GR . . . .
H7c H 0.6042 0.4145 0.2449 0.040 Uiso 1 1 calc GR . . . .
C8 C -0.1104(2) 0.28161(18) 0.35479(13) 0.0329(5) Uani 1 1 d . . . . .
H8a H -0.1315 0.3451 0.3516 0.049 Uiso 1 1 calc GR . . . .
H8b H -0.1438 0.2640 0.3984 0.049 Uiso 1 1 calc GR . . . .
H8c H -0.1566 0.2276 0.3094 0.049 Uiso 1 1 calc GR . . . .
C9 C 0.1762(2) 0.40798(18) 0.44826(11) 0.0360(5) Uani 1 1 d . . . . .
H9a H 0.2754 0.4106 0.4572 0.054 Uiso 1 1 calc GR . . . .
H9b H 0.1350 0.3995 0.4923 0.054 Uiso 1 1 calc GR . . . .
H9c H 0.1647 0.4710 0.4386 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.1204(2) 0.17702(18) 0.38109(14) 0.0363(5) Uani 1 1 d . . . . .
H10a H 0.0647 0.1185 0.3410 0.054 Uiso 1 1 calc GR . . . .
H10b H 0.0948 0.1710 0.4292 0.054 Uiso 1 1 calc GR . . . .
H10c H 0.2192 0.1795 0.3816 0.054 Uiso 1 1 calc GR . . . .
C11 C -0.0592(2) 0.14792(17) 0.17191(12) 0.0344(5) Uani 1 1 d . . . . .
H11a H -0.1180 0.1945 0.1695 0.052 Uiso 1 1 calc GR . . . .
H11b H -0.0837 0.1135 0.2099 0.052 Uiso 1 1 calc GR . . . .
H11c H -0.0738 0.0978 0.1232 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.1781(2) 0.28133(15) 0.12011(11) 0.0274(4) Uani 1 1 d . . . . .
H12a H 0.1751 0.2281 0.0744 0.041 Uiso 1 1 calc GR . . . .
H12b H 0.2720 0.3264 0.1352 0.041 Uiso 1 1 calc GR . . . .
H12c H 0.1116 0.3202 0.1108 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.2378(3) 0.12659(16) 0.20227(14) 0.0388(5) Uani 1 1 d . . . . .
H13a H 0.2345 0.0835 0.1518 0.058 Uiso 1 1 calc GR . . . .
H13b H 0.1994 0.0846 0.2335 0.058 Uiso 1 1 calc GR . . . .
H13c H 0.3344 0.1627 0.2240 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.39685(17) 0.73743(12) 0.18047(9) 0.0133(3) Uani 1 1 d . . . . .
C15 C 0.25243(18) 0.84810(13) 0.24153(10) 0.0159(3) Uani 1 1 d . . . . .
H15 H 0.2865 0.8868 0.2061 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0906(2) 0.81269(16) 0.22413(12) 0.0265(4) Uani 1 1 d . . . . .
H16a H 0.0614 0.7693 0.1727 0.040 Uiso 1 1 calc GR . . . .
H16b H 0.0522 0.8718 0.2302 0.040 Uiso 1 1 calc GR . . . .
H16c H 0.0564 0.7747 0.2586 0.040 Uiso 1 1 calc GR . . . .
C17 C 0.2987(2) 0.91819(15) 0.32279(11) 0.0266(4) Uani 1 1 d . . . . .
H17a H 0.4004 0.9377 0.3346 0.040 Uiso 1 1 calc GR . . . .
H17b H 0.2605 0.8822 0.3576 0.040 Uiso 1 1 calc GR . . . .
H17c H 0.2643 0.9789 0.3275 0.040 Uiso 1 1 calc GR . . . .
C18 C 0.5408(2) 0.61922(14) 0.12879(11) 0.0217(4) Uani 1 1 d . . . . .
H18 H 0.5361 0.6513 0.0871 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4757(3) 0.50327(15) 0.09736(12) 0.0375(6) Uani 1 1 d . . . . .
H19a H 0.3799 0.4910 0.0727 0.056 Uiso 1 1 calc GR . . . .
H19b H 0.4759 0.4720 0.1384 0.056 Uiso 1 1 calc GR . . . .
H19c H 0.5303 0.4739 0.0612 0.056 Uiso 1 1 calc GR . . . .
C20 C 0.6953(2) 0.64013(19) 0.16445(14) 0.0371(5) Uani 1 1 d . . . . .
H20a H 0.7482 0.6139 0.1261 0.056 Uiso 1 1 calc GR . . . .
H20b H 0.7008 0.6065 0.2040 0.056 Uiso 1 1 calc GR . . . .
H20c H 0.7343 0.7131 0.1857 0.056 Uiso 1 1 calc GR . . . .
C21 C 0.1800(2) 0.85022(16) 0.04132(12) 0.0304(5) Uani 1 1 d . . . . .
H21a H 0.2396 0.9149 0.0404 0.046 Uiso 1 1 calc GR . . . .
H21b H 0.1362 0.8601 0.0862 0.046 Uiso 1 1 calc GR . . . .
H21c H 0.1079 0.8242 -0.0031 0.046 Uiso 1 1 calc GR . . . .
C22 C 0.1720(3) 0.62703(16) 0.03603(12) 0.0366(5) Uani 1 1 d . . . . .
H22a H 0.0880 0.6136 -0.0004 0.055 Uiso 1 1 calc GR . . . .
H22b H 0.1462 0.6270 0.0851 0.055 Uiso 1 1 calc GR . . . .
H22c H 0.2212 0.5744 0.0203 0.055 Uiso 1 1 calc GR . . . .
C23 C 0.3770(3) 0.74557(16) -0.04469(11) 0.0352(5) Uani 1 1 d . . . . .
H23a H 0.3055 0.7207 -0.0894 0.053 Uiso 1 1 calc GR . . . .
H23b H 0.4363 0.6986 -0.0463 0.053 Uiso 1 1 calc GR . . . .
H23c H 0.4337 0.8124 -0.0429 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.5347(2) 1.00416(15) 0.11735(13) 0.0282(4) Uani 1 1 d . . . . .
H24a H 0.4942 0.9859 0.0645 0.042 Uiso 1 1 calc GR . . . .
H24b H 0.6199 1.0587 0.1275 0.042 Uiso 1 1 calc GR . . . .
H24c H 0.4680 1.0270 0.1483 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.6557(2) 0.92638(16) 0.24272(12) 0.0290(4) Uani 1 1 d . . . . .
H25a H 0.6622 0.8656 0.2575 0.044 Uiso 1 1 calc GR . . . .
H25b H 0.5965 0.9609 0.2728 0.044 Uiso 1 1 calc GR . . . .
H25c H 0.7488 0.9718 0.2508 0.044 Uiso 1 1 calc GR . . . .
C26 C 0.7104(2) 0.85195(18) 0.07934(14) 0.0369(5) Uani 1 1 d . . . . .
H26a H 0.7315 0.7905 0.0872 0.055 Uiso 1 1 calc GR . . . .
H26b H 0.7957 0.9068 0.0928 0.055 Uiso 1 1 calc GR . . . .
H26c H 0.6720 0.8393 0.0267 0.055 Uiso 1 1 calc GR . . . .
C27 C 0.38873(19) 0.80277(13) 0.47649(10) 0.0176(3) Uani 1 1 d . . . . .
H27 H 0.3937 0.8706 0.4683 0.023 Uiso 1 1 calc R . . . .
C28 C 0.2351(2) 0.73911(15) 0.45429(11) 0.0249(4) Uani 1 1 d . . . . .
H28a H 0.2013 0.7341 0.4023 0.037 Uiso 1 1 calc GR . . . .
H28b H 0.1777 0.7719 0.4869 0.037 Uiso 1 1 calc GR . . . .
H28c H 0.2294 0.6712 0.4597 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.4435(2) 0.81809(15) 0.56048(11) 0.0260(4) Uani 1 1 d . . . . .
H29a H 0.4357 0.7520 0.5698 0.039 Uiso 1 1 calc GR . . . .
H29b H 0.3881 0.8552 0.5917 0.039 Uiso 1 1 calc GR . . . .
H29c H 0.5411 0.8567 0.5727 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.60815(18) 0.80348(13) 0.42385(10) 0.0155(3) Uani 1 1 d . . . . .
C31 C 0.66574(19) 0.91152(13) 0.45389(10) 0.0193(4) Uani 1 1 d . . . . .
H31 H 0.6118 0.9517 0.4802 0.026 Uiso 1 1 calc R . . . .
C32 C 0.8007(2) 0.95831(14) 0.44479(11) 0.0241(4) Uani 1 1 d . . . . .
H32 H 0.8355 1.0293 0.4653 0.032 Uiso 1 1 calc R . . . .
C33 C 0.8854(2) 0.90216(15) 0.40600(12) 0.0258(4) Uani 1 1 d . . . . .
H33 H 0.9754 0.9347 0.3997 0.034 Uiso 1 1 calc R . . . .
C34 C 0.8324(2) 0.79622(15) 0.37674(12) 0.0250(4) Uani 1 1 d . . . . .
H34 H 0.8875 0.7570 0.3505 0.033 Uiso 1 1 calc R . . . .
C35 C 0.69804(19) 0.74819(14) 0.38627(11) 0.0202(4) Uani 1 1 d . . . . .
H35 H 0.6660 0.6768 0.3671 0.027 Uiso 1 1 calc R . . . .


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
Ce1 N1 2.4483(14) . ?
Ce1 N2 2.5190(13) . ?
Ce1 N4 2.5090(14) . ?
Ce1 N5 2.4483(14) . ?
Ce1 N7 2.3677(14) . ?
Ce1 C1 2.9304(15) . ?
Ce1 C14 2.9210(16) . ?
Ce1 C30 3.0898(17) . ?
Si1 N3 1.7600(14) . ?
Si1 C8 1.873(2) . ?
Si1 C9 1.855(2) . ?
Si1 C10 1.862(2) . ?
Si2 N3 1.7525(14) . ?
Si2 C11 1.865(2) . ?
Si2 C12 1.860(2) . ?
Si2 C13 1.868(2) . ?
Si3 N6 1.7541(15) . ?
Si3 C21 1.876(2) . ?
Si3 C22 1.862(2) . ?
Si3 C23 1.869(2) . ?
Si4 N6 1.7603(15) . ?
Si4 C24 1.8637(19) . ?
Si4 C25 1.857(2) . ?
Si4 C26 1.871(2) . ?
N1 C1 1.338(2) . ?
N1 C2 1.463(2) . ?
N2 C1 1.331(2) . ?
N2 C5 1.466(2) . ?
N3 C1 1.439(2) . ?
N4 C14 1.333(2) . ?
N4 C15 1.467(2) . ?
N5 C14 1.336(2) . ?
N5 C18 1.460(2) . ?
N6 C14 1.437(2) . ?
N7 C27 1.463(2) . ?
N7 C30 1.381(2) . ?
C2 C3 1.523(3) . ?
C2 C4 1.521(3) . ?
C5 C6 1.524(2) . ?
C5 C7 1.527(3) . ?
C15 C16 1.528(2) . ?
C15 C17 1.523(2) . ?
C18 C19 1.525(3) . ?
C18 C20 1.523(3) . ?
C27 C28 1.524(2) . ?
C27 C29 1.528(3) . ?
C30 C31 1.418(2) . ?
C30 C35 1.409(2) . ?
C31 C32 1.384(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.386(3) . ?
C34 C35 1.386(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
N1 Ce1 N2 53.86(4) . . ?
N1 Ce1 N4 106.35(5) . . ?
N1 Ce1 N5 113.80(5) . . ?
N1 Ce1 C1 26.94(4) . . ?
N1 Ce1 C14 114.01(5) . . ?
N1 Ce1 C30 145.74(5) . . ?
N2 Ce1 C1 26.95(4) . . ?
N2 Ce1 C14 129.21(4) . . ?
N2 Ce1 C30 115.68(4) . . ?
N4 Ce1 N2 146.74(4) . . ?
N4 Ce1 C1 129.35(4) . . ?
N4 Ce1 C14 27.09(4) . . ?
N4 Ce1 C30 95.29(5) . . ?
N5 Ce1 N2 105.69(4) . . ?
N5 Ce1 N4 54.04(4) . . ?
N5 Ce1 C1 113.07(5) . . ?
N5 Ce1 C14 27.01(5) . . ?
N5 Ce1 C30 100.37(5) . . ?
N7 Ce1 N1 121.91(5) . . ?
N7 Ce1 N2 111.51(5) . . ?
N7 Ce1 N4 101.68(5) . . ?
N7 Ce1 N5 123.88(5) . . ?
N7 Ce1 C1 119.28(5) . . ?
N7 Ce1 C14 113.99(5) . . ?
N7 Ce1 C30 25.14(5) . . ?
C1 Ce1 C30 134.26(4) . . ?
C14 Ce1 C1 126.48(4) . . ?
C14 Ce1 C30 97.39(4) . . ?
N3 Si1 C8 112.81(8) . . ?
N3 Si1 C9 108.62(8) . . ?
N3 Si1 C10 110.00(9) . . ?
C9 Si1 C8 109.42(11) . . ?
C9 Si1 C10 108.95(11) . . ?
C10 Si1 C8 106.97(10) . . ?
N3 Si2 C11 109.42(9) . . ?
N3 Si2 C12 109.49(8) . . ?
N3 Si2 C13 113.30(9) . . ?
C11 Si2 C13 106.91(11) . . ?
C12 Si2 C11 108.52(10) . . ?
C12 Si2 C13 109.07(11) . . ?
N6 Si3 C21 113.52(8) . . ?
N6 Si3 C22 108.43(8) . . ?
N6 Si3 C23 109.69(10) . . ?
C22 Si3 C21 109.37(11) . . ?
C22 Si3 C23 109.42(10) . . ?
C23 Si3 C21 106.35(10) . . ?
N6 Si4 C24 108.81(8) . . ?
N6 Si4 C25 108.93(8) . . ?
N6 Si4 C26 113.34(9) . . ?
C24 Si4 C26 106.64(10) . . ?
C25 Si4 C24 108.75(10) . . ?
C25 Si4 C26 110.26(11) . . ?
C1 N1 Ce1 97.05(10) . . ?
C1 N1 C2 122.61(14) . . ?
C2 N1 Ce1 139.89(10) . . ?
C1 N2 Ce1 94.02(9) . . ?
C1 N2 C5 122.20(14) . . ?
C5 N2 Ce1 141.96(10) . . ?
Si2 N3 Si1 123.22(8) . . ?
C1 N3 Si1 118.53(11) . . ?
C1 N3 Si2 118.22(11) . . ?
C14 N4 Ce1 93.94(10) . . ?
C14 N4 C15 121.93(14) . . ?
C15 N4 Ce1 141.65(11) . . ?
C14 N5 Ce1 96.62(10) . . ?
C14 N5 C18 123.31(14) . . ?
C18 N5 Ce1 139.97(11) . . ?
Si3 N6 Si4 124.25(8) . . ?
C14 N6 Si3 118.22(11) . . ?
C14 N6 Si4 117.52(11) . . ?
C27 N7 Ce1 123.91(11) . . ?
C30 N7 Ce1 108.11(11) . . ?
C30 N7 C27 118.09(14) . . ?
N1 C1 Ce1 56.01(8) . . ?
N1 C1 N3 122.28(14) . . ?
N2 C1 Ce1 59.04(8) . . ?
N2 C1 N1 114.97(14) . . ?
N2 C1 N3 122.74(14) . . ?
N3 C1 Ce1 176.17(11) . . ?
N1 C2 C3 109.82(14) . . ?
N1 C2 C4 109.82(15) . . ?
C4 C2 C3 109.63(16) . . ?
N2 C5 C6 109.20(14) . . ?
N2 C5 C7 110.77(14) . . ?
C6 C5 C7 109.81(15) . . ?
N4 C14 Ce1 58.97(8) . . ?
N4 C14 N5 115.13(15) . . ?
N4 C14 N6 122.89(14) . . ?
N5 C14 Ce1 56.37(8) . . ?
N5 C14 N6 121.98(15) . . ?
N6 C14 Ce1 174.88(11) . . ?
N4 C15 C16 110.13(14) . . ?
N4 C15 C17 110.11(14) . . ?
C17 C15 C16 109.47(16) . . ?
N5 C18 C19 109.05(16) . . ?
N5 C18 C20 110.19(16) . . ?
C20 C18 C19 110.12(17) . . ?
N7 C27 C28 107.65(14) . . ?
N7 C27 C29 112.32(15) . . ?
C28 C27 C29 111.02(16) . . ?
N7 C30 Ce1 46.75(8) . . ?
N7 C30 C31 125.90(16) . . ?
N7 C30 C35 118.33(15) . . ?
C31 C30 Ce1 143.41(12) . . ?
C35 C30 Ce1 82.32(10) . . ?
C35 C30 C31 115.71(16) . . ?
C32 C31 C30 121.22(17) . . ?
C31 C32 C33 121.73(17) . . ?
C32 C33 C34 118.30(18) . . ?
C35 C34 C33 120.57(18) . . ?
C34 C35 C30 122.44(17) . . ?
