# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1874020'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 N5 O Si2 Y'
_chemical_formula_weight         745.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ama2

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

_cell_length_a                   18.4951(17)
_cell_length_b                   21.577(2)
_cell_length_c                   10.5804(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4222.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8920
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_T_max  0.7619
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_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            23319
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4981
_reflns_number_gt                3536
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0500P)²+3.5000P] 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   0.020(11)
_refine_ls_number_reflns         4981
_refine_ls_number_parameters     263
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Y1 Y 0.2500 0.41634(2) 0.74601(10) 0.05184(17) Uani 1 2 d S . .
N1 N 0.3521(2) 0.36787(19) 0.6546(4) 0.0637(10) Uani 1 1 d . B .
N2 N 0.3205(3) 0.3394(2) 0.8436(4) 0.0815(14) Uani 1 1 d . B .
C1 C 0.3950(3) 0.3781(2) 0.5466(5) 0.0658(12) Uani 1 1 d . . .
C2 C 0.3646(3) 0.3709(3) 0.4281(6) 0.0899(17) Uani 1 1 d . B .
H2A H 0.3178 0.3552 0.4219 0.108 Uiso 1 1 calc R . .
C3 C 0.4005(6) 0.3857(4) 0.3204(7) 0.120(3) Uani 1 1 d . . .
H3A H 0.3784 0.3801 0.2422 0.143 Uiso 1 1 calc R B .
C4 C 0.4670(6) 0.4083(4) 0.3270(11) 0.127(3) Uani 1 1 d . B .
H4A H 0.4913 0.4179 0.2526 0.152 Uiso 1 1 calc R . .
C5 C 0.4994(5) 0.4174(3) 0.4358(12) 0.125(3) Uani 1 1 d . . .
H5A H 0.5458 0.4340 0.4383 0.150 Uiso 1 1 calc R B .
C6 C 0.4629(3) 0.4016(3) 0.5504(8) 0.0956(19) Uani 1 1 d . B .
H6A H 0.4858 0.4075 0.6277 0.115 Uiso 1 1 calc R . .
C7 C 0.3573(2) 0.32362(17) 0.7412(8) 0.0644(10) Uani 1 1 d . B .
C8 C 0.2877(4) 0.3066(2) 0.9437(5) 0.0860(18) Uani 1 1 d . . .
C9 C 0.3223(5) 0.2831(3) 1.0497(6) 0.123(3) Uani 1 1 d . B .
H9A H 0.3725 0.2835 1.0521 0.147 Uiso 1 1 calc R . .
C10 C 0.2857(5) 0.2595(3) 1.1501(6) 0.141(5) Uani 1 1 d . . .
H10A H 0.3109 0.2434 1.2188 0.169 Uiso 1 1 calc R B .
C11 C 0.4715(4) 0.2713(4) 0.8002(10) 0.157(4) Uani 1 1 d U B .
H11A H 0.5039 0.2971 0.7529 0.236 Uiso 1 1 calc R . .
H11B H 0.4933 0.2314 0.8134 0.236 Uiso 1 1 calc R . .
H11C H 0.4615 0.2902 0.8805 0.236 Uiso 1 1 calc R . .
C12 C 0.4201(6) 0.2482(3) 0.5954(9) 0.152(4) Uani 1 1 d U B .
H12A H 0.3773 0.2440 0.5448 0.228 Uiso 1 1 calc R . .
H12B H 0.4465 0.2099 0.5944 0.228 Uiso 1 1 calc R . .
H12C H 0.4498 0.2807 0.5617 0.228 Uiso 1 1 calc R . .
C13 C 0.3584(5) 0.2078(3) 0.7777(10) 0.142(4) Uani 1 1 d U B .
H13A H 0.3136 0.2034 0.7330 0.213 Uiso 1 1 calc R . .
H13B H 0.3488 0.2141 0.8659 0.213 Uiso 1 1 calc R . .
H13C H 0.3869 0.1709 0.7669 0.213 Uiso 1 1 calc R . .
C19 C 0.3997(3) 0.2633(2) 0.7256(8) 0.0859(19) Uani 1 1 d U . .
N3 N 0.2500 0.4953(3) 0.8879(6) 0.0717(19) Uani 1 2 d SD . .
Si2 Si 0.3375(4) 0.5139(3) 0.9557(6) 0.1001(17) Uani 0.50 1 d PDU A -1
C14 C 0.3252(12) 0.5274(11) 1.1301(13) 0.157(8) Uani 0.50 1 d PDU A -1
H14A H 0.2996 0.5656 1.1432 0.235 Uiso 0.50 1 calc PR A -1
H14B H 0.3717 0.5297 1.1702 0.235 Uiso 0.50 1 calc PR A -1
H14C H 0.2980 0.4938 1.1659 0.235 Uiso 0.50 1 calc PR A -1
C15 C 0.4071(7) 0.4526(7) 0.9423(18) 0.149(7) Uani 0.50 1 d PDU A -1
H15A H 0.4485 0.4638 0.9919 0.224 Uiso 0.50 1 calc PR A -1
H15B H 0.4211 0.4481 0.8554 0.224 Uiso 0.50 1 calc PR A -1
H15C H 0.3877 0.4141 0.9726 0.224 Uiso 0.50 1 calc PR A -1
C16 C 0.3771(11) 0.5873(7) 0.894(2) 0.196(9) Uani 0.50 1 d PDU A -1
H16A H 0.3710 0.5889 0.8035 0.294 Uiso 0.50 1 calc PR A -1
H16B H 0.4277 0.5888 0.9136 0.294 Uiso 0.50 1 calc PR A -1
H16C H 0.3531 0.6221 0.9316 0.294 Uiso 0.50 1 calc PR A -1
Si2B Si 0.1777(3) 0.5339(2) 0.9113(5) 0.0806(13) Uani 0.50 1 d PDU B -1
C14B C 0.1386(12) 0.5242(12) 1.0766(14) 0.175(9) Uani 0.50 1 d PDU B -1
H14D H 0.1478 0.4829 1.1061 0.262 Uiso 0.50 1 calc PR B -1
H14E H 0.0873 0.5314 1.0742 0.262 Uiso 0.50 1 calc PR B -1
H14F H 0.1608 0.5535 1.1328 0.262 Uiso 0.50 1 calc PR B -1
C15B C 0.1055(7) 0.5012(7) 0.8063(15) 0.150(7) Uani 0.50 1 d PDU B -1
H15D H 0.0657 0.5297 0.8021 0.225 Uiso 0.50 1 calc PR B -1
H15E H 0.0892 0.4624 0.8400 0.225 Uiso 0.50 1 calc PR B -1
H15F H 0.1248 0.4949 0.7230 0.225 Uiso 0.50 1 calc PR B -1
C16B C 0.1780(11) 0.6198(5) 0.885(2) 0.172(8) Uani 0.50 1 d PDU B -1
H16D H 0.1702 0.6284 0.7971 0.257 Uiso 0.50 1 calc PR B -1
H16E H 0.2238 0.6366 0.9106 0.257 Uiso 0.50 1 calc PR B -1
H16F H 0.1402 0.6385 0.9340 0.257 Uiso 0.50 1 calc PR B -1
O1 O 0.2500 0.4871(3) 0.5754(6) 0.0892(19) Uani 1 2 d SDU . .
C17 C 0.3028(5) 0.5151(4) 0.5078(12) 0.160(2) Uani 1 1 d DU . .
H17A H 0.3092 0.4930 0.4287 0.192 Uiso 1 1 calc R B .
H17B H 0.3478 0.5125 0.5544 0.192 Uiso 1 1 calc R . .
C18 C 0.2874(4) 0.5790(3) 0.4808(12) 0.166(3) Uani 1 1 d DU . .
H18A H 0.3066 0.6061 0.5458 0.199 Uiso 1 1 calc R . .
H18B H 0.3066 0.5913 0.3993 0.199 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
Y1 N3 2.271(6) . ?
Y1 N2 2.349(4) 3 ?
Y1 N2 2.349(4) . ?
Y1 O1 2.364(6) . ?
Y1 N1 2.366(4) 3 ?
Y1 N1 2.366(4) . ?
Y1 C7 2.818(4) 3 ?
Y1 C7 2.818(4) . ?
Y1 Si2B 3.359(5) 3 ?
Y1 Si2B 3.359(5) . ?
N1 C7 1.327(7) . ?
N1 C1 1.407(7) . ?
N2 C7 1.325(8) . ?
N2 C8 1.411(7) . ?
C1 C6 1.356(8) . ?
C1 C2 1.384(8) . ?
C2 C3 1.357(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.324(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.314(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.429(12) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C19 1.529(6) . ?
C8 C9 1.388(8) . ?
C8 C8 1.393(13) 3 ?
C9 C10 1.359(10) . ?
C9 H9A 0.9300 . ?
C10 C10 1.320(19) 3 ?
C10 H10A 0.9300 . ?
C11 C19 1.553(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.465(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C19 1.524(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N3 Si2B 1.594(6) 3 ?
N3 Si2B 1.594(6) . ?
N3 Si2 1.815(7) . ?
N3 Si2 1.815(7) 3 ?
Si2 C15 1.852(13) . ?
Si2 C16 1.866(13) . ?
Si2 C14 1.882(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Si2B C16B 1.874(12) . ?
Si2B C15B 1.875(13) . ?
Si2B C14B 1.905(14) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
O1 C17 1.352(9) . ?
O1 C17 1.352(9) 3 ?
C17 C18 1.438(9) . ?
C17 C17 1.952(19) 3 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.382(14) 3 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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 Y1 N2 103.85(18) . 3 ?
N3 Y1 N2 103.85(18) . . ?
N2 Y1 N2 67.4(3) 3 . ?
N3 Y1 O1 91.2(2) . . ?
N2 Y1 O1 142.35(15) 3 . ?
N2 Y1 O1 142.35(15) . . ?
N3 Y1 N1 127.02(11) . 3 ?
N2 Y1 N1 54.88(14) 3 3 ?
N2 Y1 N1 108.09(19) . 3 ?
O1 Y1 N1 88.46(14) . 3 ?
N3 Y1 N1 127.02(11) . . ?
N2 Y1 N1 108.09(19) 3 . ?
N2 Y1 N1 54.88(14) . . ?
O1 Y1 N1 88.46(14) . . ?
N1 Y1 N1 105.9(2) 3 . ?
N3 Y1 C7 122.99(17) . 3 ?
N2 Y1 C7 27.86(19) 3 3 ?
N2 Y1 C7 84.10(18) . 3 ?
O1 Y1 C7 116.4(2) . 3 ?
N1 Y1 C7 27.96(18) 3 3 ?
N1 Y1 C7 103.95(14) . 3 ?
N3 Y1 C7 122.99(17) . . ?
N2 Y1 C7 84.10(18) 3 . ?
N2 Y1 C7 27.86(19) . . ?
O1 Y1 C7 116.4(2) . . ?
N1 Y1 C7 103.95(14) 3 . ?
N1 Y1 C7 27.96(18) . . ?
C7 Y1 C7 89.52(17) 3 . ?
N3 Y1 Si2B 24.36(12) . 3 ?
N2 Y1 Si2B 121.70(15) 3 3 ?
N2 Y1 Si2B 94.82(15) . 3 ?
O1 Y1 Si2B 84.83(17) . 3 ?
N1 Y1 Si2B 149.82(15) 3 3 ?
N1 Y1 Si2B 103.25(15) . 3 ?
C7 Y1 Si2B 145.66(19) 3 3 ?
C7 Y1 Si2B 105.39(15) . 3 ?
N3 Y1 Si2B 24.36(12) . . ?
N2 Y1 Si2B 94.82(15) 3 . ?
N2 Y1 Si2B 121.70(15) . . ?
O1 Y1 Si2B 84.83(17) . . ?
N1 Y1 Si2B 103.25(15) 3 . ?
N1 Y1 Si2B 149.82(15) . . ?
C7 Y1 Si2B 105.39(15) 3 . ?
C7 Y1 Si2B 145.66(19) . . ?
Si2B Y1 Si2B 46.9(2) 3 . ?
C7 N1 C1 129.2(4) . . ?
C7 N1 Y1 95.4(3) . . ?
C1 N1 Y1 135.4(3) . . ?
C7 N2 C8 134.9(4) . . ?
C7 N2 Y1 96.2(3) . . ?
C8 N2 Y1 116.5(4) . . ?
C6 C1 C2 116.4(6) . . ?
C6 C1 N1 123.8(6) . . ?
C2 C1 N1 119.3(5) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 121.7(9) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
C1 C6 C5 120.2(8) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
N2 C7 N1 110.0(4) . . ?
N2 C7 C19 124.9(6) . . ?
N1 C7 C19 125.1(7) . . ?
N2 C7 Y1 56.0(2) . . ?
N1 C7 Y1 56.7(2) . . ?
C19 C7 Y1 165.4(4) . . ?
C9 C8 C8 117.5(5) . 3 ?
C9 C8 N2 126.3(7) . . ?
C8 C8 N2 115.5(3) 3 . ?
C10 C9 C8 122.6(8) . . ?
C10 C9 H9A 118.7 . . ?
C8 C9 H9A 118.7 . . ?
C10 C10 C9 119.9(5) 3 . ?
C10 C10 H10A 120.1 3 . ?
C9 C10 H10A 120.1 . . ?
C19 C11 H11A 109.5 . . ?
C19 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C19 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 H12A 109.5 . . ?
C19 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C19 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C13 H13A 109.5 . . ?
C19 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C19 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C19 C13 107.1(7) . . ?
C12 C19 C7 115.0(6) . . ?
C13 C19 C7 111.9(5) . . ?
C12 C19 C11 106.5(8) . . ?
C13 C19 C11 109.3(7) . . ?
C7 C19 C11 106.8(5) . . ?
Si2B N3 Si2B 113.9(5) 3 . ?
Si2B N3 Si2 22.46(18) 3 . ?
Si2B N3 Si2 124.8(4) . . ?
Si2B N3 Si2 124.8(4) 3 3 ?
Si2B N3 Si2 22.46(18) . 3 ?
Si2 N3 Si2 126.1(5) . 3 ?
Si2B N3 Y1 119.7(3) 3 . ?
Si2B N3 Y1 119.7(3) . . ?
Si2 N3 Y1 115.3(3) . . ?
Si2 N3 Y1 115.3(3) 3 . ?
N3 Si2 C15 115.6(6) . . ?
N3 Si2 C16 113.5(8) . . ?
C15 Si2 C16 107.8(8) . . ?
N3 Si2 C14 108.3(8) . . ?
C15 Si2 C14 105.6(8) . . ?
C16 Si2 C14 105.2(8) . . ?
N3 Si2B C16B 119.4(7) . . ?
N3 Si2B C15B 108.0(5) . . ?
C16B Si2B C15B 106.6(7) . . ?
N3 Si2B C14B 113.8(9) . . ?
C16B Si2B C14B 104.2(8) . . ?
C15B Si2B C14B 103.4(8) . . ?
N3 Si2B Y1 36.0(2) . . ?
C16B Si2B Y1 132.0(7) . . ?
C15B Si2B Y1 72.0(4) . . ?
C14B Si2B Y1 123.1(8) . . ?
C17 O1 C17 92.4(10) . 3 ?
C17 O1 Y1 133.8(5) . . ?
C17 O1 Y1 133.8(5) 3 . ?
O1 C17 C18 113.0(8) . . ?
O1 C17 C17 43.8(5) . 3 ?
C18 C17 C17 78.6(5) . 3 ?
O1 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C17 C17 H17A 97.1 3 . ?
O1 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C17 C17 H17B 149.2 3 . ?
H17A C17 H17B 107.8 . . ?
C18 C18 C17 101.4(5) 3 . ?
C18 C18 H18A 111.5 3 . ?
C17 C18 H18A 111.5 . . ?
C18 C18 H18B 111.5 3 . ?
C17 C18 H18B 111.5 . . ?
H18A C18 H18B 109.3 . . ?

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
N3 Y1 N1 C7 91.9(4) . . . . ?
N2 Y1 N1 C7 -32.2(3) 3 . . . ?
N2 Y1 N1 C7 11.4(3) . . . . ?
O1 Y1 N1 C7 -177.8(3) . . . . ?
N1 Y1 N1 C7 -89.8(3) 3 . . . ?
C7 Y1 N1 C7 -60.9(3) 3 . . . ?
Si2B Y1 N1 C7 97.9(3) 3 . . . ?
Si2B Y1 N1 C7 105.3(4) . . . . ?
N3 Y1 N1 C1 -89.0(5) . . . . ?
N2 Y1 N1 C1 146.9(5) 3 . . . ?
N2 Y1 N1 C1 -169.6(5) . . . . ?
O1 Y1 N1 C1 1.3(5) . . . . ?
N1 Y1 N1 C1 89.3(5) 3 . . . ?
C7 Y1 N1 C1 118.2(5) 3 . . . ?
C7 Y1 N1 C1 179.1(7) . . . . ?
Si2B Y1 N1 C1 -83.0(5) 3 . . . ?
Si2B Y1 N1 C1 -75.6(6) . . . . ?
N3 Y1 N2 C7 -137.2(3) . . . . ?
N2 Y1 N2 C7 123.3(3) 3 . . . ?
O1 Y1 N2 C7 -26.5(5) . . . . ?
N1 Y1 N2 C7 85.7(3) 3 . . . ?
N1 Y1 N2 C7 -11.4(3) . . . . ?
C7 Y1 N2 C7 100.2(4) 3 . . . ?
Si2B Y1 N2 C7 -114.2(3) 3 . . . ?
Si2B Y1 N2 C7 -155.3(3) . . . . ?
N3 Y1 N2 C8 74.9(4) . . . . ?
N2 Y1 N2 C8 -24.5(4) 3 . . . ?
O1 Y1 N2 C8 -174.3(4) . . . . ?
N1 Y1 N2 C8 -62.2(4) 3 . . . ?
N1 Y1 N2 C8 -159.3(4) . . . . ?
C7 Y1 N2 C8 -47.6(4) 3 . . . ?
C7 Y1 N2 C8 -147.9(6) . . . . ?
Si2B Y1 N2 C8 97.9(4) 3 . . . ?
Si2B Y1 N2 C8 56.8(4) . . . . ?
C7 N1 C1 C6 -74.7(7) . . . . ?
Y1 N1 C1 C6 106.5(6) . . . . ?
C7 N1 C1 C2 113.1(6) . . . . ?
Y1 N1 C1 C2 -65.7(7) . . . . ?
C6 C1 C2 C3 0.7(9) . . . . ?
N1 C1 C2 C3 173.4(6) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 -0.7(13) . . . . ?
C3 C4 C5 C6 1.2(13) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
N1 C1 C6 C5 -172.6(5) . . . . ?
C4 C5 C6 C1 -0.8(11) . . . . ?
C8 N2 C7 N1 155.7(6) . . . . ?
Y1 N2 C7 N1 17.9(5) . . . . ?
C8 N2 C7 C19 -24.5(10) . . . . ?
Y1 N2 C7 C19 -162.3(4) . . . . ?
C8 N2 C7 Y1 137.8(8) . . . . ?
C1 N1 C7 N2 163.1(5) . . . . ?
Y1 N1 C7 N2 -17.7(5) . . . . ?
C1 N1 C7 C19 -16.7(8) . . . . ?
Y1 N1 C7 C19 162.5(4) . . . . ?
C1 N1 C7 Y1 -179.2(6) . . . . ?
N3 Y1 C7 N2 51.9(4) . . . . ?
N2 Y1 C7 N2 -50.8(3) 3 . . . ?
O1 Y1 C7 N2 162.3(4) . . . . ?
N1 Y1 C7 N2 -102.4(3) 3 . . . ?
N1 Y1 C7 N2 159.8(5) . . . . ?
C7 Y1 C7 N2 -78.2(4) 3 . . . ?
Si2B Y1 C7 N2 70.5(3) 3 . . . ?
Si2B Y1 C7 N2 39.1(4) . . . . ?
N3 Y1 C7 N1 -107.9(4) . . . . ?
N2 Y1 C7 N1 149.4(3) 3 . . . ?
N2 Y1 C7 N1 -159.8(5) . . . . ?
O1 Y1 C7 N1 2.5(4) . . . . ?
N1 Y1 C7 N1 97.8(3) 3 . . . ?
C7 Y1 C7 N1 122.0(3) 3 . . . ?
Si2B Y1 C7 N1 -89.3(3) 3 . . . ?
Si2B Y1 C7 N1 -120.7(4) . . . . ?
N3 Y1 C7 C19 150(2) . . . . ?
N2 Y1 C7 C19 47(2) 3 . . . ?
N2 Y1 C7 C19 98(2) . . . . ?
O1 Y1 C7 C19 -99(2) . . . . ?
N1 Y1 C7 C19 -4(2) 3 . . . ?
N1 Y1 C7 C19 -102(2) . . . . ?
C7 Y1 C7 C19 20(2) 3 . . . ?
Si2B Y1 C7 C19 169(2) 3 . . . ?
Si2B Y1 C7 C19 137(2) . . . . ?
C7 N2 C8 C9 81.2(9) . . . . ?
Y1 N2 C8 C9 -147.1(5) . . . . ?
C7 N2 C8 C8 -109.3(6) . . . 3 ?
Y1 N2 C8 C8 22.5(4) . . . 3 ?
C8 C8 C9 C10 1.3(9) 3 . . . ?
N2 C8 C9 C10 170.6(6) . . . . ?
C8 C9 C10 C10 -1.3(9) . . . 3 ?
N2 C7 C19 C12 164.6(7) . . . . ?
N1 C7 C19 C12 -15.6(9) . . . . ?
Y1 C7 C19 C12 76(2) . . . . ?
N2 C7 C19 C13 42.2(9) . . . . ?
N1 C7 C19 C13 -138.1(6) . . . . ?
Y1 C7 C19 C13 -46(3) . . . . ?
N2 C7 C19 C11 -77.5(8) . . . . ?
N1 C7 C19 C11 102.3(8) . . . . ?
Y1 C7 C19 C11 -166(2) . . . . ?
N2 Y1 N3 Si2B 140.1(4) 3 . . 3 ?
N2 Y1 N3 Si2B 70.4(4) . . . 3 ?
O1 Y1 N3 Si2B -74.7(4) . . . 3 ?
N1 Y1 N3 Si2B -163.7(3) 3 . . 3 ?
N1 Y1 N3 Si2B 14.2(5) . . . 3 ?
C7 Y1 N3 Si2B 162.4(4) 3 . . 3 ?
C7 Y1 N3 Si2B 48.2(5) . . . 3 ?
Si2B Y1 N3 Si2B -149.4(8) . . . 3 ?
N2 Y1 N3 Si2B -70.4(4) 3 . . . ?
N2 Y1 N3 Si2B -140.1(4) . . . . ?
O1 Y1 N3 Si2B 74.7(4) . . . . ?
N1 Y1 N3 Si2B -14.2(5) 3 . . . ?
N1 Y1 N3 Si2B 163.7(3) . . . . ?
C7 Y1 N3 Si2B -48.2(5) 3 . . . ?
C7 Y1 N3 Si2B -162.4(4) . . . . ?
Si2B Y1 N3 Si2B 149.4(8) 3 . . . ?
N2 Y1 N3 Si2 115.2(4) 3 . . . ?
N2 Y1 N3 Si2 45.6(4) . . . . ?
O1 Y1 N3 Si2 -99.6(4) . . . . ?
N1 Y1 N3 Si2 171.5(3) 3 . . . ?
N1 Y1 N3 Si2 -10.6(5) . . . . ?
C7 Y1 N3 Si2 137.5(3) 3 . . . ?
C7 Y1 N3 Si2 23.3(5) . . . . ?
Si2B Y1 N3 Si2 -24.9(2) 3 . . . ?
Si2B Y1 N3 Si2 -174.3(7) . . . . ?
N2 Y1 N3 Si2 -45.6(4) 3 . . 3 ?
N2 Y1 N3 Si2 -115.2(4) . . . 3 ?
O1 Y1 N3 Si2 99.6(4) . . . 3 ?
N1 Y1 N3 Si2 10.6(5) 3 . . 3 ?
N1 Y1 N3 Si2 -171.5(3) . . . 3 ?
C7 Y1 N3 Si2 -23.3(5) 3 . . 3 ?
C7 Y1 N3 Si2 -137.5(3) . . . 3 ?
Si2B Y1 N3 Si2 174.3(7) 3 . . 3 ?
Si2B Y1 N3 Si2 24.9(2) . . . 3 ?
Si2B N3 Si2 C15 -125.8(13) 3 . . . ?
Si2B N3 Si2 C15 167.1(8) . . . . ?
Si2 N3 Si2 C15 139.5(8) 3 . . . ?
Y1 N3 Si2 C15 -18.9(9) . . . . ?
Si2B N3 Si2 C16 -0.4(11) 3 . . . ?
Si2B N3 Si2 C16 -67.6(10) . . . . ?
Si2 N3 Si2 C16 -95.2(10) 3 . . . ?
Y1 N3 Si2 C16 106.4(9) . . . . ?
Si2B N3 Si2 C14 115.9(13) 3 . . . ?
Si2B N3 Si2 C14 48.8(10) . . . . ?
Si2 N3 Si2 C14 21.2(10) 3 . . . ?
Y1 N3 Si2 C14 -137.2(8) . . . . ?
Si2B N3 Si2B C16B 29.1(11) 3 . . . ?
Si2 N3 Si2B C16B 51.7(10) . . . . ?
Si2 N3 Si2B C16B 153.2(14) 3 . . . ?
Y1 N3 Si2B C16B -122.0(9) . . . . ?
Si2B N3 Si2B C15B 151.0(7) 3 . . . ?
Si2 N3 Si2B C15B 173.7(7) . . . . ?
Si2 N3 Si2B C15B -84.9(11) 3 . . . ?
Y1 N3 Si2B C15B -0.1(8) . . . . ?
Si2B N3 Si2B C14B -94.8(9) 3 . . . ?
Si2 N3 Si2B C14B -72.2(10) . . . . ?
Si2 N3 Si2B C14B 29.3(11) 3 . . . ?
Y1 N3 Si2B C14B 114.1(8) . . . . ?
Si2B N3 Si2B Y1 151.1(8) 3 . . . ?
Si2 N3 Si2B Y1 173.7(8) . . . . ?
Si2 N3 Si2B Y1 -84.8(10) 3 . . . ?
N2 Y1 Si2B N3 113.3(4) 3 . . . ?
N2 Y1 Si2B N3 47.0(5) . . . . ?
O1 Y1 Si2B N3 -104.5(4) . . . . ?
N1 Y1 Si2B N3 168.4(4) 3 . . . ?
N1 Y1 Si2B N3 -26.5(5) . . . . ?
C7 Y1 Si2B N3 139.6(5) 3 . . . ?
C7 Y1 Si2B N3 26.8(5) . . . . ?
Si2B Y1 Si2B N3 -16.7(4) 3 . . . ?
N3 Y1 Si2B C16B 83.5(11) . . . . ?
N2 Y1 Si2B C16B -163.2(10) 3 . . . ?
N2 Y1 Si2B C16B 130.5(10) . . . . ?
O1 Y1 Si2B C16B -21.0(10) . . . . ?
N1 Y1 Si2B C16B -108.2(10) 3 . . . ?
N1 Y1 Si2B C16B 56.9(10) . . . . ?
C7 Y1 Si2B C16B -137.0(10) 3 . . . ?
C7 Y1 Si2B C16B 110.2(10) . . . . ?
Si2B Y1 Si2B C16B 66.8(10) 3 . . . ?
N3 Y1 Si2B C15B 179.9(8) . . . . ?
N2 Y1 Si2B C15B -66.7(6) 3 . . . ?
N2 Y1 Si2B C15B -133.1(6) . . . . ?
O1 Y1 Si2B C15B 75.5(6) . . . . ?
N1 Y1 Si2B C15B -11.7(6) 3 . . . ?
N1 Y1 Si2B C15B 153.4(7) . . . . ?
C7 Y1 Si2B C15B -40.5(6) 3 . . . ?
C7 Y1 Si2B C15B -153.3(7) . . . . ?
Si2B Y1 Si2B C15B 163.2(6) 3 . . . ?
N3 Y1 Si2B C14B -85.6(10) . . . . ?
N2 Y1 Si2B C14B 27.8(9) 3 . . . ?
N2 Y1 Si2B C14B -38.5(9) . . . . ?
O1 Y1 Si2B C14B 170.0(9) . . . . ?
N1 Y1 Si2B C14B 82.8(9) 3 . . . ?
N1 Y1 Si2B C14B -112.1(9) . . . . ?
C7 Y1 Si2B C14B 54.0(9) 3 . . . ?
C7 Y1 Si2B C14B -58.8(9) . . . . ?
Si2B Y1 Si2B C14B -102.3(9) 3 . . . ?
N3 Y1 O1 C17 90.0(9) . . . . ?
N2 Y1 O1 C17 -155.2(8) 3 . . . ?
N2 Y1 O1 C17 -24.7(11) . . . . ?
N1 Y1 O1 C17 -143.0(9) 3 . . . ?
N1 Y1 O1 C17 -37.0(9) . . . . ?
C7 Y1 O1 C17 -141.8(9) 3 . . . ?
C7 Y1 O1 C17 -38.1(9) . . . . ?
Si2B Y1 O1 C17 66.5(9) 3 . . . ?
Si2B Y1 O1 C17 113.6(9) . . . . ?
N3 Y1 O1 C17 -90.0(9) . . . 3 ?
N2 Y1 O1 C17 24.7(11) 3 . . 3 ?
N2 Y1 O1 C17 155.2(8) . . . 3 ?
N1 Y1 O1 C17 37.0(9) 3 . . 3 ?
N1 Y1 O1 C17 143.0(9) . . . 3 ?
C7 Y1 O1 C17 38.1(9) 3 . . 3 ?
C7 Y1 O1 C17 141.8(9) . . . 3 ?
Si2B Y1 O1 C17 -113.6(9) 3 . . 3 ?
Si2B Y1 O1 C17 -66.5(9) . . . 3 ?
C17 O1 C17 C18 41.1(15) 3 . . . ?
Y1 O1 C17 C18 -138.9(9) . . . . ?
Y1 O1 C17 C17 179.9(13) . . . 3 ?
O1 C17 C18 C18 -27.7(10) . . . 3 ?
C17 C17 C18 C18 0.0 3 . . 3 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_20170719anhui_2_0m
_database_code_depnum_ccdc_archive 'CCDC 1874025'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H96 N12 Nd2'
_chemical_formula_weight         1562.20

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'
Nd Nd -0.1943 3.0179 '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                   12.9980(5)
_cell_length_b                   19.4421(7)
_cell_length_c                   33.1588(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.1490(10)
_cell_angle_gamma                90
_cell_volume                     7761.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9953
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.743
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69681
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.197
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17852
_reflns_number_gt                13118
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0619P)²+23.3696P] 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         17852
_refine_ls_number_parameters     901
_refine_ls_number_restraints     2034
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1301
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.040
_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
C1 C 1.0533(4) 0.1989(3) 0.37213(17) 0.0314(10) Uani 1 1 d . U . . .
C2 C 1.1631(4) 0.1875(3) 0.37659(18) 0.0379(11) Uani 1 1 d . U . . .
H2 H 1.214217 0.223377 0.384764 0.045 Uiso 1 1 calc R U . . .
C3 C 1.1958(5) 0.1229(3) 0.3689(2) 0.0429(12) Uani 1 1 d . U . . .
H3 H 1.269357 0.115379 0.372377 0.052 Uiso 1 1 calc R U . . .
C4 C 1.1216(5) 0.0701(3) 0.35615(19) 0.0415(12) Uani 1 1 d . U . . .
H4 H 1.144977 0.026737 0.351355 0.050 Uiso 1 1 calc R U . . .
C5 C 1.0104(5) 0.0808(3) 0.35026(18) 0.0362(10) Uani 1 1 d . U . . .
H5 H 0.960219 0.044528 0.341475 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9747(4) 0.1451(3) 0.35745(16) 0.0294(9) Uani 1 1 d . U . . .
C7 C 0.9869(5) 0.2930(3) 0.40707(17) 0.0328(10) Uani 1 1 d . U . . .
C8 C 1.0592(5) 0.2799(3) 0.45584(19) 0.0458(11) Uani 1 1 d . U . . .
C9 C 1.1552(7) 0.3317(5) 0.4673(3) 0.091(2) Uani 1 1 d . U . . .
H9A H 1.125733 0.377298 0.459923 0.137 Uiso 1 1 calc R U . . .
H9B H 1.200959 0.320837 0.451209 0.137 Uiso 1 1 calc R U . . .
H9C H 1.199038 0.329408 0.497930 0.137 Uiso 1 1 calc R U . . .
C10 C 1.0036(8) 0.2951(5) 0.4872(2) 0.087(2) Uani 1 1 d . U . . .
H10A H 0.938572 0.266916 0.480385 0.131 Uiso 1 1 calc R U . . .
H10B H 0.982607 0.342729 0.484997 0.131 Uiso 1 1 calc R U . . .
H10C H 1.054100 0.285442 0.516376 0.131 Uiso 1 1 calc R U . . .
C11 C 1.1064(7) 0.2101(4) 0.4657(2) 0.0684(18) Uani 1 1 d . U . . .
H11A H 1.143081 0.204812 0.496639 0.103 Uiso 1 1 calc R U . . .
H11B H 1.158898 0.203258 0.452058 0.103 Uiso 1 1 calc R U . . .
H11C H 1.047837 0.176772 0.454830 0.103 Uiso 1 1 calc R U . . .
C12 C 0.8634(5) 0.3835(3) 0.41588(17) 0.0398(11) Uani 1 1 d . U . . .
C13 C 0.7745(6) 0.3679(4) 0.4271(2) 0.0535(13) Uani 1 1 d . U . . .
H13 H 0.742131 0.324602 0.420641 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7323(7) 0.4159(4) 0.4479(2) 0.0664(16) Uani 1 1 d . U . . .
H14 H 0.671617 0.404947 0.455050 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7804(7) 0.4785(4) 0.4576(2) 0.0686(17) Uani 1 1 d . U . . .
H15 H 0.753257 0.510350 0.472085 0.082 Uiso 1 1 calc R U . . .
C16 C 0.8659(7) 0.4955(4) 0.4469(2) 0.0668(17) Uani 1 1 d . U . . .
H16 H 0.897187 0.539031 0.453794 0.080 Uiso 1 1 calc R U . . .
C17 C 0.9095(6) 0.4487(3) 0.4254(2) 0.0526(13) Uani 1 1 d . U . . .
H17 H 0.968682 0.461163 0.417684 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7693(4) 0.1495(3) 0.34707(16) 0.0284(9) Uani 1 1 d . U . . .
C19 C 0.7509(4) 0.0826(3) 0.36866(18) 0.0348(11) Uani 1 1 d . U . . .
C20 C 0.8552(5) 0.0635(3) 0.4081(2) 0.0480(15) Uani 1 1 d . U . . .
H20A H 0.839648 0.024272 0.422462 0.072 Uiso 1 1 calc R U . . .
H20B H 0.876777 0.101558 0.427913 0.072 Uiso 1 1 calc R U . . .
H20C H 0.914357 0.052524 0.398503 0.072 Uiso 1 1 calc R U . . .
C21 C 0.6556(5) 0.0881(3) 0.3853(2) 0.0459(14) Uani 1 1 d . U . . .
H21A H 0.586147 0.091971 0.361036 0.069 Uiso 1 1 calc R U . . .
H21B H 0.666501 0.128100 0.403495 0.069 Uiso 1 1 calc R U . . .
H21C H 0.654727 0.047798 0.401902 0.069 Uiso 1 1 calc R U . . .
C22 C 0.7226(5) 0.0252(3) 0.3344(2) 0.0413(13) Uani 1 1 d . U . . .
H22A H 0.651429 0.034312 0.311952 0.062 Uiso 1 1 calc R U . . .
H22B H 0.720264 -0.018079 0.347951 0.062 Uiso 1 1 calc R U . . .
H22C H 0.778219 0.023587 0.321938 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5772(4) 0.1950(3) 0.31942(19) 0.0351(10) Uani 1 1 d . U . . .
C24 C 0.5301(5) 0.2342(3) 0.3433(2) 0.0453(12) Uani 1 1 d . U . . .
H24 H 0.575395 0.260818 0.366510 0.054 Uiso 1 1 calc R U . . .
C25 C 0.4165(5) 0.2338(4) 0.3325(2) 0.0534(14) Uani 1 1 d . U . . .
H25 H 0.386138 0.259302 0.349042 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3480(5) 0.1961(4) 0.2976(2) 0.0539(14) Uani 1 1 d . U . . .
H26 H 0.271753 0.195096 0.290864 0.065 Uiso 1 1 calc R U . . .
C27 C 0.3929(5) 0.1608(3) 0.2734(2) 0.0514(14) Uani 1 1 d . U . . .
H27 H 0.346600 0.136150 0.249385 0.062 Uiso 1 1 calc R U . . .
C28 C 0.5085(5) 0.1603(3) 0.2835(2) 0.0412(11) Uani 1 1 d . U . . .
H28 H 0.537674 0.136509 0.265947 0.049 Uiso 1 1 calc R U . . .
C29 C 0.4967(4) 0.2452(3) 0.08170(16) 0.0320(10) Uani 1 1 d . U . . .
C30 C 0.3893(4) 0.2597(3) 0.07763(18) 0.0374(11) Uani 1 1 d . U . . .
H30 H 0.361381 0.303984 0.070514 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3226(4) 0.2082(3) 0.08415(19) 0.0380(11) Uani 1 1 d . U . . .
H31 H 0.250384 0.218153 0.081552 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3639(4) 0.1423(3) 0.09447(18) 0.0367(11) Uani 1 1 d . U . . .
H32 H 0.318987 0.107694 0.098280 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4717(4) 0.1275(3) 0.09913(18) 0.0355(10) Uani 1 1 d . U . . .
H33 H 0.498593 0.082986 0.106014 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5410(4) 0.1787(3) 0.09367(16) 0.0299(9) Uani 1 1 d . U . . .
C35 C 0.6067(5) 0.3177(3) 0.05071(18) 0.0390(11) Uani 1 1 d . U . . .
C36 C 0.5357(7) 0.3104(5) 0.0022(2) 0.0870(13) Uani 1 1 d D U . . .
C37 C 0.4739(7) 0.2447(4) -0.0107(3) 0.0895(15) Uani 1 1 d D U . . .
H37A H 0.422652 0.240330 0.003755 0.134 Uiso 1 1 calc R U . . .
H37B H 0.525281 0.206940 -0.002607 0.134 Uiso 1 1 calc R U . . .
H37C H 0.433738 0.244278 -0.041656 0.134 Uiso 1 1 calc R U . . .
C38 C 0.4342(7) 0.3621(4) -0.0078(3) 0.0960(15) Uani 1 1 d D U . . .
H38A H 0.366235 0.338878 -0.024418 0.144 Uiso 1 1 calc R U . . .
H38B H 0.444140 0.400636 -0.024038 0.144 Uiso 1 1 calc R U . . .
H38C H 0.430970 0.378032 0.019145 0.144 Uiso 1 1 calc R U . . .
C39 C 0.5832(7) 0.3325(5) -0.0292(3) 0.0937(14) Uani 1 1 d D U . . .
H39A H 0.528357 0.328200 -0.058129 0.141 Uiso 1 1 calc R U . . .
H39B H 0.646142 0.304219 -0.026274 0.141 Uiso 1 1 calc R U . . .
H39C H 0.606353 0.379634 -0.023715 0.141 Uiso 1 1 calc R U . . .
C40 C 0.7590(5) 0.3922(3) 0.04877(19) 0.0480(12) Uani 1 1 d . U . . .
C41 C 0.8478(6) 0.3759(4) 0.0373(2) 0.0574(14) Uani 1 1 d . U . . .
H41 H 0.872756 0.330658 0.039482 0.069 Uiso 1 1 calc R U . . .
C42 C 0.9003(7) 0.4273(5) 0.0223(2) 0.0676(16) Uani 1 1 d . U . . .
H42 H 0.959548 0.415816 0.014343 0.081 Uiso 1 1 calc R U . . .
C43 C 0.8666(7) 0.4920(5) 0.0194(2) 0.0751(16) Uani 1 1 d . U . . .
H43 H 0.902824 0.525387 0.009554 0.090 Uiso 1 1 calc R U . . .
C44 C 0.7798(8) 0.5104(5) 0.0304(3) 0.0760(17) Uani 1 1 d . U . . .
H44 H 0.756586 0.556006 0.027902 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7255(7) 0.4606(4) 0.0457(2) 0.0636(15) Uani 1 1 d . U . . .
H45 H 0.667024 0.473279 0.053822 0.076 Uiso 1 1 calc R U . . .
C46 C 0.7365(4) 0.1338(3) 0.10621(17) 0.0293(9) Uani 1 1 d . U . . .
C47 C 0.7193(5) 0.0599(3) 0.08698(18) 0.0358(11) Uani 1 1 d . U . . .
C48 C 0.7082(5) 0.0113(3) 0.1215(2) 0.0456(14) Uani 1 1 d . U . . .
H48A H 0.777904 0.008666 0.145707 0.068 Uiso 1 1 calc R U . . .
H48B H 0.687388 -0.033623 0.109084 0.068 Uiso 1 1 calc R U . . .
H48C H 0.652179 0.028494 0.131180 0.068 Uiso 1 1 calc R U . . .
C49 C 0.8144(5) 0.0344(3) 0.0751(2) 0.0499(15) Uani 1 1 d . U . . .
H49A H 0.881416 0.033341 0.100689 0.075 Uiso 1 1 calc R U . . .
H49B H 0.824174 0.064678 0.053945 0.075 Uiso 1 1 calc R U . . .
H49C H 0.797975 -0.011117 0.063100 0.075 Uiso 1 1 calc R U . . .
C50 C 0.6143(5) 0.0578(3) 0.04495(19) 0.0458(14) Uani 1 1 d . U . . .
H50A H 0.605861 0.012596 0.032446 0.069 Uiso 1 1 calc R U . . .
H50B H 0.621084 0.090787 0.024557 0.069 Uiso 1 1 calc R U . . .
H50C H 0.550425 0.068641 0.051644 0.069 Uiso 1 1 calc R U . . .
C51 C 0.9425(4) 0.1372(3) 0.13724(18) 0.0319(10) Uani 1 1 d . U . . .
C52 C 0.9888(5) 0.1007(3) 0.17566(19) 0.0400(11) Uani 1 1 d . U . . .
H52 H 0.946692 0.091628 0.192363 0.048 Uiso 1 1 calc R U . . .
C53 C 1.0975(5) 0.0775(3) 0.1895(2) 0.0547(15) Uani 1 1 d . U . . .
H53 H 1.127727 0.052341 0.215108 0.066 Uiso 1 1 calc R U . . .
C54 C 1.1604(5) 0.0917(3) 0.1653(3) 0.0564(15) Uani 1 1 d . U . . .
H54 H 1.232960 0.075480 0.174266 0.068 Uiso 1 1 calc R U . . .
C55 C 1.1165(5) 0.1294(3) 0.1282(2) 0.0525(13) Uani 1 1 d . U . . .
H55 H 1.159563 0.139313 0.112056 0.063 Uiso 1 1 calc R U . . .
C56 C 1.0084(5) 0.1533(3) 0.1143(2) 0.0449(12) Uani 1 1 d . U . . .
H56 H 0.980110 0.180244 0.089340 0.054 Uiso 1 1 calc R U . . .
C57 C 0.8292(4) 0.2229(2) 0.24033(15) 0.0240(9) Uani 1 1 d . U . . .
C58 C 0.8604(4) 0.1551(3) 0.25244(16) 0.0305(9) Uani 1 1 d . U . . .
H58 H 0.933627 0.145103 0.270048 0.037 Uiso 1 1 calc R U . . .
C59 C 0.7835(5) 0.1026(3) 0.23849(17) 0.0340(10) Uani 1 1 d . U . . .
H59 H 0.805530 0.057502 0.246581 0.041 Uiso 1 1 calc R U . . .
C60 C 0.6753(5) 0.1163(3) 0.21290(18) 0.0343(10) Uani 1 1 d . U . . .
H60 H 0.623586 0.080789 0.204632 0.041 Uiso 1 1 calc R U . . .
C61 C 0.6424(4) 0.1828(3) 0.19927(17) 0.0299(9) Uani 1 1 d . U . . .
H61 H 0.569104 0.191747 0.181334 0.036 Uiso 1 1 calc R U . . .
C62 C 0.7194(4) 0.2366(2) 0.21243(15) 0.0235(9) Uani 1 1 d . U . . .
C63 C 0.9533(4) 0.3143(2) 0.24260(16) 0.0260(9) Uani 1 1 d . U . . .
C64 C 1.0311(4) 0.3707(3) 0.27167(17) 0.0316(10) Uani 1 1 d . U . . .
C65 C 0.9830(4) 0.3977(3) 0.30460(18) 0.0350(12) Uani 1 1 d . U . . .
H65A H 1.023051 0.438066 0.318683 0.053 Uiso 1 1 calc R U . . .
H65B H 0.990096 0.362891 0.326027 0.053 Uiso 1 1 calc R U . . .
H65C H 0.906031 0.408933 0.289626 0.053 Uiso 1 1 calc R U . . .
C66 C 1.1444(4) 0.3393(4) 0.2981(2) 0.0483(15) Uani 1 1 d . U . . .
H66A H 1.180445 0.325924 0.278794 0.072 Uiso 1 1 calc R U . . .
H66B H 1.134693 0.299702 0.313540 0.072 Uiso 1 1 calc R U . . .
H66C H 1.189373 0.372686 0.318492 0.072 Uiso 1 1 calc R U . . .
C67 C 1.0439(6) 0.4326(3) 0.2454(2) 0.0488(15) Uani 1 1 d . U . . .
H67A H 1.086700 0.419431 0.228512 0.073 Uiso 1 1 calc R U . . .
H67B H 1.081166 0.469132 0.264868 0.073 Uiso 1 1 calc R U . . .
H67C H 0.971835 0.447990 0.226218 0.073 Uiso 1 1 calc R U . . .
C68 C 1.0178(4) 0.3163(3) 0.18344(17) 0.0304(10) Uani 1 1 d . U . . .
C69 C 1.1163(4) 0.2781(3) 0.1981(2) 0.0370(10) Uani 1 1 d . U . . .
H69 H 1.129066 0.246328 0.220389 0.044 Uiso 1 1 calc R U . . .
C70 C 1.1948(5) 0.2869(3) 0.1798(2) 0.0458(12) Uani 1 1 d . U . . .
H70 H 1.261209 0.262553 0.190707 0.055 Uiso 1 1 calc R U . . .
C71 C 1.1757(5) 0.3313(4) 0.1457(2) 0.0502(13) Uani 1 1 d . U . . .
H71 H 1.229127 0.337101 0.133648 0.060 Uiso 1 1 calc R U . . .
C72 C 1.0779(5) 0.3671(3) 0.1293(2) 0.0498(13) Uani 1 1 d . U . . .
H72 H 1.064142 0.396225 0.105548 0.060 Uiso 1 1 calc R U . . .
C73 C 0.9986(5) 0.3600(3) 0.14814(18) 0.0406(11) Uani 1 1 d . U . . .
H73 H 0.932571 0.384741 0.136994 0.049 Uiso 1 1 calc R U . . .
C74 C 0.6631(4) 0.3518(2) 0.21410(16) 0.0250(9) Uani 1 1 d . U . . .
C75 C 0.6199(4) 0.4183(3) 0.18758(17) 0.0308(10) Uani 1 1 d . U . . .
C76 C 0.6825(5) 0.4294(3) 0.1569(2) 0.0406(13) Uani 1 1 d . U . . .
H76A H 0.761053 0.426503 0.173212 0.061 Uiso 1 1 calc R U . . .
H76B H 0.664703 0.474020 0.143634 0.061 Uiso 1 1 calc R U . . .
H76C H 0.660855 0.394711 0.134649 0.061 Uiso 1 1 calc R U . . .
C77 C 0.4959(5) 0.4074(3) 0.1585(2) 0.0451(14) Uani 1 1 d . U . . .
H77A H 0.488297 0.366988 0.140991 0.068 Uiso 1 1 calc R U . . .
H77B H 0.468844 0.446652 0.139995 0.068 Uiso 1 1 calc R U . . .
H77C H 0.453640 0.401754 0.176628 0.068 Uiso 1 1 calc R U . . .
C78 C 0.6324(6) 0.4822(3) 0.2155(2) 0.0486(15) Uani 1 1 d . U . . .
H78A H 0.583327 0.479076 0.230953 0.073 Uiso 1 1 calc R U . . .
H78B H 0.614180 0.522200 0.197168 0.073 Uiso 1 1 calc R U . . .
H78C H 0.707742 0.485623 0.235921 0.073 Uiso 1 1 calc R U . . .
C79 C 0.6106(5) 0.3766(3) 0.27553(18) 0.0358(10) Uani 1 1 d . U . . .
C80 C 0.4976(5) 0.3643(3) 0.2606(2) 0.0444(11) Uani 1 1 d . U . . .
H80 H 0.463645 0.336367 0.236469 0.053 Uiso 1 1 calc R U . . .
C81 C 0.4344(6) 0.3944(4) 0.2824(3) 0.0606(14) Uani 1 1 d . U . . .
H81 H 0.357879 0.388035 0.272149 0.073 Uiso 1 1 calc R U . . .
C82 C 0.4874(7) 0.4332(4) 0.3189(2) 0.0630(15) Uani 1 1 d . U . . .
H82 H 0.445876 0.452029 0.333621 0.076 Uiso 1 1 calc R U . . .
C83 C 0.5984(7) 0.4451(4) 0.3342(2) 0.0602(14) Uani 1 1 d . U . . .
H83 H 0.632141 0.472117 0.358772 0.072 Uiso 1 1 calc R U . . .
C84 C 0.6609(6) 0.4163(3) 0.31255(19) 0.0475(12) Uani 1 1 d . U . . .
H84 H 0.737231 0.423709 0.322974 0.057 Uiso 1 1 calc R U . . .
N1 N 1.0106(3) 0.2651(2) 0.37439(13) 0.0275(9) Uani 1 1 d . . . . .
N2 N 0.9007(3) 0.3355(2) 0.39221(13) 0.0308(9) Uani 1 1 d . . . . .
N3 N 0.8649(3) 0.1678(2) 0.34486(15) 0.0303(9) Uani 1 1 d . . . . .
N4 N 0.6930(3) 0.1980(2) 0.32954(16) 0.0341(10) Uani 1 1 d . . . . .
N5 N 0.5732(3) 0.2972(2) 0.08194(13) 0.0271(9) Uani 1 1 d . . . . .
N6 N 0.7113(3) 0.3434(2) 0.06737(14) 0.0328(10) Uani 1 1 d . . . . .
N7 N 0.6569(3) 0.1765(2) 0.10591(14) 0.0299(9) Uani 1 1 d . . . . .
N8 N 0.8348(3) 0.1647(2) 0.12434(15) 0.0329(10) Uani 1 1 d . . . . .
N9 N 0.9007(3) 0.27826(19) 0.26252(12) 0.0213(8) Uani 1 1 d . . . . .
N10 N 0.9354(3) 0.3048(2) 0.20050(13) 0.0265(8) Uani 1 1 d . . . . .
N11 N 0.6904(3) 0.30229(19) 0.19269(12) 0.0215(8) Uani 1 1 d . . . . .
N12 N 0.6772(3) 0.3439(2) 0.25603(13) 0.0250(8) Uani 1 1 d . . . . .
Nd1 Nd 0.81861(2) 0.28432(2) 0.32004(2) 0.02135(7) Uani 1 1 d . . . . .
Nd2 Nd 0.76586(2) 0.27881(2) 0.13517(2) 0.02255(7) Uani 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
C1 C2 1.397(7) . ?
C1 N1 1.414(6) . ?
C1 C6 1.415(7) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(7) . ?
C5 H5 0.9300 . ?
C6 N3 1.398(6) . ?
C7 N2 1.328(7) . ?
C7 N1 1.347(7) . ?
C7 C8 1.555(7) . ?
C7 Nd1 2.895(5) . ?
C8 C11 1.473(8) . ?
C8 C10 1.504(10) . ?
C8 C9 1.537(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.374(9) . ?
C12 C17 1.386(8) . ?
C12 N2 1.418(7) . ?
C13 C14 1.390(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.329(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.321(6) . ?
C18 N4 1.332(6) . ?
C18 C19 1.545(7) . ?
C18 Nd1 2.919(5) . ?
C19 C20 1.532(8) . ?
C19 C22 1.534(8) . ?
C19 C21 1.540(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.366(8) . ?
C23 C24 1.396(8) . ?
C23 N4 1.415(6) . ?
C24 C25 1.382(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.346(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.380(7) . ?
C29 C34 1.410(8) . ?
C29 N5 1.417(6) . ?
C30 C31 1.394(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.380(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(7) . ?
C33 H33 0.9300 . ?
C34 N7 1.405(6) . ?
C35 N5 1.327(7) . ?
C35 N6 1.355(7) . ?
C35 C36 1.528(9) . ?
C35 Nd2 2.886(6) . ?
C36 C37 1.484(11) . ?
C36 C39 1.461(8) . ?
C36 C38 1.591(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.382(9) . ?
C40 C45 1.391(10) . ?
C40 N6 1.398(7) . ?
C41 C42 1.404(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.323(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(10) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N7 1.324(6) . ?
C46 N8 1.332(6) . ?
C46 C47 1.553(7) . ?
C46 Nd2 2.956(5) . ?
C47 C49 1.516(8) . ?
C47 C48 1.532(8) . ?
C47 C50 1.541(8) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C56 1.380(8) . ?
C51 C52 1.382(8) . ?
C51 N8 1.407(6) . ?
C52 C53 1.386(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.372(10) . ?
C53 H53 0.9300 . ?
C54 C55 1.359(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.394(6) . ?
C57 C62 1.403(7) . ?
C57 N9 1.431(6) . ?
C57 Nd1 2.950(5) . ?
C58 C59 1.380(7) . ?
C58 H58 0.9300 . ?
C59 C60 1.368(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.383(7) . ?
C60 H60 0.9300 . ?
C61 C62 1.399(7) . ?
C61 H61 0.9300 . ?
C62 N11 1.419(6) . ?
C62 Nd2 2.961(5) . ?
C63 N9 1.317(6) . ?
C63 N10 1.338(6) . ?
C63 C64 1.555(7) . ?
C64 C66 1.528(8) . ?
C64 C67 1.532(8) . ?
C64 C65 1.540(7) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C73 1.391(8) . ?
C68 C69 1.400(7) . ?
C68 N10 1.406(6) . ?
C69 C70 1.380(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.368(9) . ?
C70 H70 0.9300 . ?
C71 C72 1.370(9) . ?
C71 H71 0.9300 . ?
C72 C73 1.399(8) . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C74 N11 1.321(6) . ?
C74 N12 1.341(6) . ?
C74 C75 1.545(7) . ?
C75 C78 1.521(7) . ?
C75 C76 1.540(7) . ?
C75 C77 1.549(7) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 C80 1.383(8) . ?
C79 C84 1.388(8) . ?
C79 N12 1.412(6) . ?
C80 C81 1.409(9) . ?
C80 H80 0.9300 . ?
C81 C82 1.370(10) . ?
C81 H81 0.9300 . ?
C82 C83 1.357(10) . ?
C82 H82 0.9300 . ?
C83 C84 1.387(9) . ?
C83 H83 0.9300 . ?
C84 H84 0.9300 . ?
N1 Nd1 2.495(4) . ?
N2 Nd1 2.435(4) . ?
N3 Nd1 2.409(4) . ?
N4 Nd1 2.443(4) . ?
N5 Nd2 2.486(4) . ?
N6 Nd2 2.435(4) . ?
N7 Nd2 2.422(4) . ?
N8 Nd2 2.468(4) . ?
N9 Nd1 2.515(4) . ?
N10 Nd2 2.491(4) . ?
N11 Nd2 2.494(4) . ?
N12 Nd1 2.507(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
C2 C1 N1 123.1(5) . . ?
C2 C1 C6 119.7(5) . . ?
N1 C1 C6 116.4(4) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 N3 127.1(5) . . ?
C5 C6 C1 118.8(5) . . ?
N3 C6 C1 113.1(4) . . ?
N2 C7 N1 111.6(5) . . ?
N2 C7 C8 125.6(5) . . ?
N1 C7 C8 122.6(5) . . ?
N2 C7 Nd1 56.8(3) . . ?
N1 C7 Nd1 59.4(3) . . ?
C8 C7 Nd1 163.8(4) . . ?
C11 C8 C10 107.2(6) . . ?
C11 C8 C9 108.5(7) . . ?
C10 C8 C9 104.9(7) . . ?
C11 C8 C7 114.8(5) . . ?
C10 C8 C7 115.3(6) . . ?
C9 C8 C7 105.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.4(6) . . ?
C13 C12 N2 120.2(6) . . ?
C17 C12 N2 121.3(6) . . ?
C12 C13 C14 121.1(7) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 119.3(8) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 121.2(7) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 119.1(7) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
N3 C18 N4 110.2(4) . . ?
N3 C18 C19 124.4(4) . . ?
N4 C18 C19 125.3(4) . . ?
N3 C18 Nd1 54.6(2) . . ?
N4 C18 Nd1 56.2(3) . . ?
C19 C18 Nd1 171.1(3) . . ?
C20 C19 C22 110.1(5) . . ?
C20 C19 C21 106.4(5) . . ?
C22 C19 C21 108.4(5) . . ?
C20 C19 C18 111.0(4) . . ?
C22 C19 C18 107.8(4) . . ?
C21 C19 C18 113.2(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.8(5) . . ?
C28 C23 N4 121.0(5) . . ?
C24 C23 N4 119.8(5) . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.7(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.0(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 121.6(6) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 119.5(6) . . ?
C23 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C30 C29 C34 120.4(5) . . ?
C30 C29 N5 122.4(5) . . ?
C34 C29 N5 116.3(4) . . ?
C29 C30 C31 120.3(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 119.9(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C34 121.0(5) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 N7 127.9(5) . . ?
C33 C34 C29 118.3(5) . . ?
N7 C34 C29 112.8(4) . . ?
N5 C35 N6 111.5(5) . . ?
N5 C35 C36 123.2(5) . . ?
N6 C35 C36 125.3(5) . . ?
N5 C35 Nd2 59.3(3) . . ?
N6 C35 Nd2 57.2(3) . . ?
C36 C35 Nd2 157.5(5) . . ?
C37 C36 C39 112.0(7) . . ?
C37 C36 C35 115.5(6) . . ?
C39 C36 C35 118.2(7) . . ?
C37 C36 C38 99.7(6) . . ?
C39 C36 C38 101.9(6) . . ?
C35 C36 C38 106.5(7) . . ?
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 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 118.1(6) . . ?
C41 C40 N6 121.4(6) . . ?
C45 C40 N6 120.2(6) . . ?
C40 C41 C42 120.1(8) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.7(8) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 121.1(8) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C45 119.9(9) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 120.0(8) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
N7 C46 N8 109.5(4) . . ?
N7 C46 C47 125.8(4) . . ?
N8 C46 C47 124.6(4) . . ?
N7 C46 Nd2 53.8(2) . . ?
N8 C46 Nd2 55.9(3) . . ?
C47 C46 Nd2 175.0(4) . . ?
C49 C47 C48 107.9(5) . . ?
C49 C47 C50 106.7(5) . . ?
C48 C47 C50 110.9(5) . . ?
C49 C47 C46 113.9(5) . . ?
C48 C47 C46 107.7(4) . . ?
C50 C47 C46 109.8(5) . . ?
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 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 118.7(5) . . ?
C56 C51 N8 120.0(5) . . ?
C52 C51 N8 120.9(5) . . ?
C51 C52 C53 120.4(6) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 120.0(7) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 120.2(6) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C58 C57 C62 118.8(4) . . ?
C58 C57 N9 120.1(4) . . ?
C62 C57 N9 119.9(4) . . ?
C58 C57 Nd1 103.4(3) . . ?
C62 C57 Nd1 97.7(3) . . ?
N9 C57 Nd1 58.4(2) . . ?
C59 C58 C57 120.5(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C60 C59 C58 120.6(5) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 119.6(4) . . ?
C61 C62 N11 119.6(4) . . ?
C57 C62 N11 120.1(4) . . ?
C61 C62 Nd2 107.0(3) . . ?
C57 C62 Nd2 97.7(3) . . ?
N11 C62 Nd2 57.1(2) . . ?
N9 C63 N10 122.1(4) . . ?
N9 C63 C64 113.8(4) . . ?
N10 C63 C64 124.1(4) . . ?
C66 C64 C67 110.6(5) . . ?
C66 C64 C65 106.9(4) . . ?
C67 C64 C65 107.2(5) . . ?
C66 C64 C63 109.6(4) . . ?
C67 C64 C63 112.7(4) . . ?
C65 C64 C63 109.7(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C68 C69 117.8(5) . . ?
C73 C68 N10 120.9(5) . . ?
C69 C68 N10 120.9(5) . . ?
C70 C69 C68 120.9(6) . . ?
C70 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C69 120.5(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 120.1(6) . . ?
C70 C71 H71 119.9 . . ?
C72 C71 H71 119.9 . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 C72 120.5(6) . . ?
C68 C73 H73 119.7 . . ?
C72 C73 H73 119.7 . . ?
N11 C74 N12 120.9(4) . . ?
N11 C74 C75 114.6(4) . . ?
N12 C74 C75 124.4(4) . . ?
C78 C75 C76 109.0(5) . . ?
C78 C75 C74 113.9(4) . . ?
C76 C75 C74 109.0(4) . . ?
C78 C75 C77 109.7(5) . . ?
C76 C75 C77 107.1(5) . . ?
C74 C75 C77 108.0(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 119.7(5) . . ?
C80 C79 N12 120.7(5) . . ?
C84 C79 N12 119.3(5) . . ?
C79 C80 C81 119.4(6) . . ?
C79 C80 H80 120.3 . . ?
C81 C80 H80 120.3 . . ?
C82 C81 C80 118.9(7) . . ?
C82 C81 H81 120.5 . . ?
C80 C81 H81 120.5 . . ?
C83 C82 C81 122.3(7) . . ?
C83 C82 H82 118.9 . . ?
C81 C82 H82 118.9 . . ?
C82 C83 C84 119.0(7) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C83 C84 C79 120.6(7) . . ?
C83 C84 H84 119.7 . . ?
C79 C84 H84 119.7 . . ?
C7 N1 C1 128.5(4) . . ?
C7 N1 Nd1 92.9(3) . . ?
C1 N1 Nd1 113.8(3) . . ?
C7 N2 C12 128.4(4) . . ?
C7 N2 Nd1 96.1(3) . . ?
C12 N2 Nd1 134.3(3) . . ?
C18 N3 C6 140.7(4) . . ?
C18 N3 Nd1 98.8(3) . . ?
C6 N3 Nd1 119.6(3) . . ?
C18 N4 C23 128.6(4) . . ?
C18 N4 Nd1 96.9(3) . . ?
C23 N4 Nd1 134.5(3) . . ?
C35 N5 C29 130.2(4) . . ?
C35 N5 Nd2 93.3(3) . . ?
C29 N5 Nd2 114.7(3) . . ?
C35 N6 C40 127.9(5) . . ?
C35 N6 Nd2 94.9(3) . . ?
C40 N6 Nd2 137.2(4) . . ?
C46 N7 C34 140.4(4) . . ?
C46 N7 Nd2 100.0(3) . . ?
C34 N7 Nd2 119.5(3) . . ?
C46 N8 C51 129.8(4) . . ?
C46 N8 Nd2 97.6(3) . . ?
C51 N8 Nd2 132.3(3) . . ?
C63 N9 C57 120.1(4) . . ?
C63 N9 Nd1 143.5(3) . . ?
C57 N9 Nd1 92.6(3) . . ?
C63 N10 C68 122.6(4) . . ?
C63 N10 Nd2 133.2(3) . . ?
C68 N10 Nd2 103.9(3) . . ?
C74 N11 C62 119.1(4) . . ?
C74 N11 Nd2 143.8(3) . . ?
C62 N11 Nd2 94.3(3) . . ?
C74 N12 C79 123.7(4) . . ?
C74 N12 Nd1 134.5(3) . . ?
C79 N12 Nd1 101.6(3) . . ?
N3 Nd1 N2 95.05(15) . . ?
N3 Nd1 N4 53.32(14) . . ?
N2 Nd1 N4 102.74(16) . . ?
N3 Nd1 N1 63.83(14) . . ?
N2 Nd1 N1 53.33(14) . . ?
N4 Nd1 N1 109.80(14) . . ?
N3 Nd1 N12 137.14(14) . . ?
N2 Nd1 N12 123.60(13) . . ?
N4 Nd1 N12 96.57(14) . . ?
N1 Nd1 N12 153.56(13) . . ?
N3 Nd1 N9 95.29(13) . . ?
N2 Nd1 N9 127.61(13) . . ?
N4 Nd1 N9 124.11(14) . . ?
N1 Nd1 N9 86.90(13) . . ?
N12 Nd1 N9 76.40(12) . . ?
N3 Nd1 C7 73.53(14) . . ?
N2 Nd1 C7 27.14(14) . . ?
N4 Nd1 C7 101.65(15) . . ?
N1 Nd1 C7 27.70(14) . . ?
N12 Nd1 C7 148.70(14) . . ?
N9 Nd1 C7 112.42(14) . . ?
N3 Nd1 C18 26.57(13) . . ?
N2 Nd1 C18 97.51(14) . . ?
N4 Nd1 C18 26.95(14) . . ?
N1 Nd1 C18 85.37(14) . . ?
N12 Nd1 C18 119.95(13) . . ?
N9 Nd1 C18 113.33(13) . . ?
C7 Nd1 C18 85.24(14) . . ?
N3 Nd1 C57 80.53(14) . . ?
N2 Nd1 C57 153.44(14) . . ?
N4 Nd1 C57 95.56(15) . . ?
N1 Nd1 C57 102.39(13) . . ?
N12 Nd1 C57 72.25(13) . . ?
N9 Nd1 C57 28.97(12) . . ?
C7 Nd1 C57 130.06(14) . . ?
C18 Nd1 C57 90.10(13) . . ?
N7 Nd2 N6 97.51(15) . . ?
N7 Nd2 N8 52.65(13) . . ?
N6 Nd2 N8 108.92(15) . . ?
N7 Nd2 N5 63.49(14) . . ?
N6 Nd2 N5 53.52(13) . . ?
N8 Nd2 N5 110.47(14) . . ?
N7 Nd2 N10 135.00(14) . . ?
N6 Nd2 N10 123.54(14) . . ?
N8 Nd2 N10 93.36(14) . . ?
N5 Nd2 N10 155.79(14) . . ?
N7 Nd2 N11 96.74(13) . . ?
N6 Nd2 N11 123.36(13) . . ?
N8 Nd2 N11 123.01(14) . . ?
N5 Nd2 N11 86.28(13) . . ?
N10 Nd2 N11 76.80(13) . . ?
N7 Nd2 C35 74.31(16) . . ?
N6 Nd2 C35 27.89(15) . . ?
N8 Nd2 C35 105.13(16) . . ?
N5 Nd2 C35 27.33(14) . . ?
N10 Nd2 C35 150.03(15) . . ?
N11 Nd2 C35 110.46(14) . . ?
N7 Nd2 C46 26.17(13) . . ?
N6 Nd2 C46 103.58(15) . . ?
N8 Nd2 C46 26.53(13) . . ?
N5 Nd2 C46 86.26(14) . . ?
N10 Nd2 C46 116.08(14) . . ?
N11 Nd2 C46 112.53(13) . . ?
C35 Nd2 C46 88.70(16) . . ?
N7 Nd2 C62 80.79(14) . . ?
N6 Nd2 C62 149.10(14) . . ?
N8 Nd2 C62 94.62(14) . . ?
N5 Nd2 C62 100.07(13) . . ?
N10 Nd2 C62 72.89(13) . . ?
N11 Nd2 C62 28.56(12) . . ?
C35 Nd2 C62 127.37(14) . . ?
C46 Nd2 C62 88.48(13) . . ?

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
N1 C1 C2 C3 -172.2(5) . . . . ?
C6 C1 C2 C3 -3.4(8) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 N3 166.0(5) . . . . ?
C4 C5 C6 C1 -2.0(8) . . . . ?
C2 C1 C6 C5 3.8(8) . . . . ?
N1 C1 C6 C5 173.3(5) . . . . ?
C2 C1 C6 N3 -165.8(5) . . . . ?
N1 C1 C6 N3 3.7(7) . . . . ?
N2 C7 C8 C11 149.0(6) . . . . ?
N1 C7 C8 C11 -35.8(9) . . . . ?
Nd1 C7 C8 C11 56.2(17) . . . . ?
N2 C7 C8 C10 23.6(9) . . . . ?
N1 C7 C8 C10 -161.2(6) . . . . ?
Nd1 C7 C8 C10 -69.3(16) . . . . ?
N2 C7 C8 C9 -91.6(8) . . . . ?
N1 C7 C8 C9 83.6(7) . . . . ?
Nd1 C7 C8 C9 175.6(12) . . . . ?
C17 C12 C13 C14 -0.6(10) . . . . ?
N2 C12 C13 C14 -176.0(6) . . . . ?
C12 C13 C14 C15 -0.7(11) . . . . ?
C13 C14 C15 C16 1.3(12) . . . . ?
C14 C15 C16 C17 -0.5(12) . . . . ?
C13 C12 C17 C16 1.4(9) . . . . ?
N2 C12 C17 C16 176.7(6) . . . . ?
C15 C16 C17 C12 -0.9(11) . . . . ?
N3 C18 C19 C20 34.2(7) . . . . ?
N4 C18 C19 C20 -143.2(6) . . . . ?
N3 C18 C19 C22 -86.4(6) . . . . ?
N4 C18 C19 C22 96.2(6) . . . . ?
N3 C18 C19 C21 153.8(5) . . . . ?
N4 C18 C19 C21 -23.6(8) . . . . ?
C28 C23 C24 C25 4.7(9) . . . . ?
N4 C23 C24 C25 177.3(5) . . . . ?
C23 C24 C25 C26 -1.6(10) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C25 C26 C27 C28 1.5(10) . . . . ?
C24 C23 C28 C27 -4.7(8) . . . . ?
N4 C23 C28 C27 -177.3(5) . . . . ?
C26 C27 C28 C23 1.7(9) . . . . ?
C34 C29 C30 C31 -1.8(8) . . . . ?
N5 C29 C30 C31 -170.2(5) . . . . ?
C29 C30 C31 C32 -0.4(8) . . . . ?
C30 C31 C32 C33 1.2(8) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C32 C33 C34 N7 165.4(5) . . . . ?
C32 C33 C34 C29 -2.3(8) . . . . ?
C30 C29 C34 C33 3.1(7) . . . . ?
N5 C29 C34 C33 172.2(4) . . . . ?
C30 C29 C34 N7 -166.4(5) . . . . ?
N5 C29 C34 N7 2.8(6) . . . . ?
N5 C35 C36 C37 -41.1(10) . . . . ?
N6 C35 C36 C37 136.8(7) . . . . ?
Nd2 C35 C36 C37 48.1(15) . . . . ?
N5 C35 C36 C39 -177.8(7) . . . . ?
N6 C35 C36 C39 0.1(11) . . . . ?
Nd2 C35 C36 C39 -88.6(14) . . . . ?
N5 C35 C36 C38 68.5(8) . . . . ?
N6 C35 C36 C38 -113.6(7) . . . . ?
Nd2 C35 C36 C38 157.7(9) . . . . ?
C45 C40 C41 C42 -1.1(10) . . . . ?
N6 C40 C41 C42 -174.3(6) . . . . ?
C40 C41 C42 C43 0.7(11) . . . . ?
C41 C42 C43 C44 -0.4(12) . . . . ?
C42 C43 C44 C45 0.7(12) . . . . ?
C41 C40 C45 C44 1.4(10) . . . . ?
N6 C40 C45 C44 174.6(6) . . . . ?
C43 C44 C45 C40 -1.2(12) . . . . ?
N7 C46 C47 C49 156.3(5) . . . . ?
N8 C46 C47 C49 -21.3(8) . . . . ?
N7 C46 C47 C48 -84.1(6) . . . . ?
N8 C46 C47 C48 98.3(6) . . . . ?
N7 C46 C47 C50 36.7(7) . . . . ?
N8 C46 C47 C50 -140.8(5) . . . . ?
C56 C51 C52 C53 -3.6(8) . . . . ?
N8 C51 C52 C53 -175.9(5) . . . . ?
C51 C52 C53 C54 1.0(9) . . . . ?
C52 C53 C54 C55 1.1(10) . . . . ?
C53 C54 C55 C56 -0.6(10) . . . . ?
C52 C51 C56 C55 4.0(9) . . . . ?
N8 C51 C56 C55 176.4(5) . . . . ?
C54 C55 C56 C51 -2.0(10) . . . . ?
C62 C57 C58 C59 -2.4(7) . . . . ?
N9 C57 C58 C59 165.4(5) . . . . ?
Nd1 C57 C58 C59 104.4(5) . . . . ?
C57 C58 C59 C60 -0.6(8) . . . . ?
C58 C59 C60 C61 2.5(8) . . . . ?
C59 C60 C61 C62 -1.4(8) . . . . ?
C60 C61 C62 C57 -1.5(7) . . . . ?
C60 C61 C62 N11 169.5(4) . . . . ?
C60 C61 C62 Nd2 108.1(5) . . . . ?
C58 C57 C62 C61 3.4(7) . . . . ?
N9 C57 C62 C61 -164.4(4) . . . . ?
Nd1 C57 C62 C61 -106.6(4) . . . . ?
C58 C57 C62 N11 -167.6(4) . . . . ?
N9 C57 C62 N11 24.6(6) . . . . ?
Nd1 C57 C62 N11 82.5(4) . . . . ?
C58 C57 C62 Nd2 -111.2(4) . . . . ?
N9 C57 C62 Nd2 80.9(4) . . . . ?
Nd1 C57 C62 Nd2 138.79(14) . . . . ?
N9 C63 C64 C66 85.7(5) . . . . ?
N10 C63 C64 C66 -97.8(6) . . . . ?
N9 C63 C64 C67 -150.7(5) . . . . ?
N10 C63 C64 C67 25.7(7) . . . . ?
N9 C63 C64 C65 -31.3(6) . . . . ?
N10 C63 C64 C65 145.1(5) . . . . ?
C73 C68 C69 C70 4.1(8) . . . . ?
N10 C68 C69 C70 176.7(5) . . . . ?
C68 C69 C70 C71 -2.7(9) . . . . ?
C69 C70 C71 C72 -0.3(10) . . . . ?
C70 C71 C72 C73 1.9(10) . . . . ?
C69 C68 C73 C72 -2.5(8) . . . . ?
N10 C68 C73 C72 -175.1(5) . . . . ?
C71 C72 C73 C68 -0.4(9) . . . . ?
N11 C74 C75 C78 -156.8(5) . . . . ?
N12 C74 C75 C78 20.5(7) . . . . ?
N11 C74 C75 C76 -35.0(6) . . . . ?
N12 C74 C75 C76 142.4(5) . . . . ?
N11 C74 C75 C77 81.0(5) . . . . ?
N12 C74 C75 C77 -101.6(5) . . . . ?
C84 C79 C80 C81 2.3(9) . . . . ?
N12 C79 C80 C81 176.2(5) . . . . ?
C79 C80 C81 C82 -2.4(10) . . . . ?
C80 C81 C82 C83 1.7(11) . . . . ?
C81 C82 C83 C84 -0.9(11) . . . . ?
C82 C83 C84 C79 0.7(10) . . . . ?
C80 C79 C84 C83 -1.5(9) . . . . ?
N12 C79 C84 C83 -175.5(5) . . . . ?
N2 C7 N1 C1 -147.0(5) . . . . ?
C8 C7 N1 C1 37.3(8) . . . . ?
Nd1 C7 N1 C1 -123.9(5) . . . . ?
N2 C7 N1 Nd1 -23.1(4) . . . . ?
C8 C7 N1 Nd1 161.1(5) . . . . ?
C2 C1 N1 C7 -105.4(7) . . . . ?
C6 C1 N1 C7 85.4(6) . . . . ?
C2 C1 N1 Nd1 139.6(4) . . . . ?
C6 C1 N1 Nd1 -29.6(6) . . . . ?
N1 C7 N2 C12 -167.4(5) . . . . ?
C8 C7 N2 C12 8.2(9) . . . . ?
Nd1 C7 N2 C12 168.8(6) . . . . ?
N1 C7 N2 Nd1 23.8(5) . . . . ?
C8 C7 N2 Nd1 -160.6(5) . . . . ?
C13 C12 N2 C7 -100.9(7) . . . . ?
C17 C12 N2 C7 83.9(8) . . . . ?
C13 C12 N2 Nd1 63.5(7) . . . . ?
C17 C12 N2 Nd1 -111.7(6) . . . . ?
N4 C18 N3 C6 176.7(6) . . . . ?
C19 C18 N3 C6 -1.0(10) . . . . ?
Nd1 C18 N3 C6 168.2(8) . . . . ?
N4 C18 N3 Nd1 8.5(5) . . . . ?
C19 C18 N3 Nd1 -169.2(4) . . . . ?
C5 C6 N3 C18 51.1(10) . . . . ?
C1 C6 N3 C18 -140.4(7) . . . . ?
C5 C6 N3 Nd1 -142.4(5) . . . . ?
C1 C6 N3 Nd1 26.2(6) . . . . ?
N3 C18 N4 C23 169.7(5) . . . . ?
C19 C18 N4 C23 -12.6(9) . . . . ?
Nd1 C18 N4 C23 178.1(7) . . . . ?
N3 C18 N4 Nd1 -8.4(5) . . . . ?
C19 C18 N4 Nd1 169.3(4) . . . . ?
C28 C23 N4 C18 -76.5(8) . . . . ?
C24 C23 N4 C18 111.0(7) . . . . ?
C28 C23 N4 Nd1 100.8(6) . . . . ?
C24 C23 N4 Nd1 -71.7(7) . . . . ?
N6 C35 N5 C29 -151.3(5) . . . . ?
C36 C35 N5 C29 26.8(10) . . . . ?
Nd2 C35 N5 C29 -126.7(6) . . . . ?
N6 C35 N5 Nd2 -24.6(5) . . . . ?
C36 C35 N5 Nd2 153.6(6) . . . . ?
C30 C29 N5 C35 -101.9(7) . . . . ?
C34 C29 N5 C35 89.2(7) . . . . ?
C30 C29 N5 Nd2 139.8(4) . . . . ?
C34 C29 N5 Nd2 -29.1(5) . . . . ?
N5 C35 N6 C40 -152.9(6) . . . . ?
C36 C35 N6 C40 29.0(10) . . . . ?
Nd2 C35 N6 C40 -178.1(7) . . . . ?
N5 C35 N6 Nd2 25.2(5) . . . . ?
C36 C35 N6 Nd2 -152.9(6) . . . . ?
C41 C40 N6 C35 -116.1(7) . . . . ?
C45 C40 N6 C35 70.8(9) . . . . ?
C41 C40 N6 Nd2 66.7(8) . . . . ?
C45 C40 N6 Nd2 -106.4(7) . . . . ?
N8 C46 N7 C34 -178.2(6) . . . . ?
C47 C46 N7 C34 4.0(10) . . . . ?
Nd2 C46 N7 C34 177.9(8) . . . . ?
N8 C46 N7 Nd2 3.9(5) . . . . ?
C47 C46 N7 Nd2 -173.9(4) . . . . ?
C33 C34 N7 C46 40.9(10) . . . . ?
C29 C34 N7 C46 -150.9(6) . . . . ?
C33 C34 N7 Nd2 -141.5(5) . . . . ?
C29 C34 N7 Nd2 26.8(6) . . . . ?
N7 C46 N8 C51 169.9(5) . . . . ?
C47 C46 N8 C51 -12.2(9) . . . . ?
Nd2 C46 N8 C51 173.8(7) . . . . ?
N7 C46 N8 Nd2 -3.8(4) . . . . ?
C47 C46 N8 Nd2 174.0(4) . . . . ?
C56 C51 N8 C46 109.6(7) . . . . ?
C52 C51 N8 C46 -78.3(7) . . . . ?
C56 C51 N8 Nd2 -78.8(7) . . . . ?
C52 C51 N8 Nd2 93.4(6) . . . . ?
N10 C63 N9 C57 5.7(7) . . . . ?
C64 C63 N9 C57 -177.8(4) . . . . ?
N10 C63 N9 Nd1 -145.2(4) . . . . ?
C64 C63 N9 Nd1 31.3(7) . . . . ?
C58 C57 N9 C63 109.3(5) . . . . ?
C62 C57 N9 C63 -83.1(6) . . . . ?
Nd1 C57 N9 C63 -163.2(4) . . . . ?
C58 C57 N9 Nd1 -87.6(4) . . . . ?
C62 C57 N9 Nd1 80.1(4) . . . . ?
N9 C63 N10 C68 -150.1(5) . . . . ?
C64 C63 N10 C68 33.7(7) . . . . ?
N9 C63 N10 Nd2 37.4(7) . . . . ?
C64 C63 N10 Nd2 -138.8(4) . . . . ?
C73 C68 N10 C63 -125.8(6) . . . . ?
C69 C68 N10 C63 61.8(7) . . . . ?
C73 C68 N10 Nd2 48.6(5) . . . . ?
C69 C68 N10 Nd2 -123.8(4) . . . . ?
N12 C74 N11 C62 9.4(7) . . . . ?
C75 C74 N11 C62 -173.2(4) . . . . ?
N12 C74 N11 Nd2 -145.5(4) . . . . ?
C75 C74 N11 Nd2 31.9(7) . . . . ?
C61 C62 N11 C74 102.7(5) . . . . ?
C57 C62 N11 C74 -86.4(5) . . . . ?
Nd2 C62 N11 C74 -165.4(4) . . . . ?
C61 C62 N11 Nd2 -91.9(4) . . . . ?
C57 C62 N11 Nd2 79.0(4) . . . . ?
N11 C74 N12 C79 -151.0(5) . . . . ?
C75 C74 N12 C79 31.8(7) . . . . ?
N11 C74 N12 Nd1 34.9(7) . . . . ?
C75 C74 N12 Nd1 -142.3(4) . . . . ?
C80 C79 N12 C74 61.1(7) . . . . ?
C84 C79 N12 C74 -125.1(6) . . . . ?
C80 C79 N12 Nd1 -123.2(5) . . . . ?
C84 C79 N12 Nd1 50.7(5) . . . . ?

_refine_diff_density_max         2.279
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.133

####################################################################### 
# 
# 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_x_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1874021'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H58 Er N5 O Si2'
_chemical_formula_weight         824.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Ama2

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

_cell_length_a                   18.4980(12)
_cell_length_b                   21.5082(17)
_cell_length_c                   10.6134(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4222.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1700
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_T_max  0.6696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'CCD area detector'
_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            23830
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.54
_reflns_number_total             4983
_reflns_number_gt                4415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0220P)²+1.6000P] 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   0.013(12)
_refine_ls_number_reflns         4983
_refine_ls_number_parameters     284
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0490
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001

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
Er1 Er 0.2500 0.416141(6) 0.74594(7) 0.05194(6) Uani 1 2 d S . .
N1 N 0.35117(17) 0.36832(14) 0.6548(3) 0.0632(7) Uani 1 1 d . B .
N2 N 0.3198(2) 0.34027(16) 0.8432(3) 0.0842(10) Uani 1 1 d . B .
C1 C 0.39429(18) 0.37839(15) 0.5468(4) 0.0669(8) Uani 1 1 d . . .
C2 C 0.3639(2) 0.3706(2) 0.4290(4) 0.0892(12) Uani 1 1 d . B .
H2A H 0.3174 0.3544 0.4225 0.107 Uiso 1 1 calc R . .
C3 C 0.4010(4) 0.3863(3) 0.3206(5) 0.1227(19) Uani 1 1 d . . .
H3A H 0.3793 0.3807 0.2424 0.147 Uiso 1 1 calc R B .
C4 C 0.4679(4) 0.4093(3) 0.3277(8) 0.127(2) Uani 1 1 d . B .
H4A H 0.4923 0.4201 0.2543 0.152 Uiso 1 1 calc R . .
C5 C 0.4996(3) 0.4168(2) 0.4385(9) 0.120(2) Uani 1 1 d . . .
H5A H 0.5465 0.4324 0.4422 0.143 Uiso 1 1 calc R B .
C6 C 0.4628(2) 0.4013(2) 0.5516(6) 0.0985(14) Uani 1 1 d . B .
H6A H 0.4856 0.4068 0.6290 0.118 Uiso 1 1 calc R . .
C7 C 0.35702(15) 0.32418(12) 0.7433(8) 0.0667(7) Uani 1 1 d . B .
C8 C 0.2874(3) 0.30716(16) 0.9447(3) 0.0886(13) Uani 1 1 d . . .
C9 C 0.3224(4) 0.2839(2) 1.0482(5) 0.123(2) Uani 1 1 d . B .
H9A H 0.3727 0.2836 1.0495 0.148 Uiso 1 1 calc R . .
C10 C 0.2853(4) 0.2610(2) 1.1501(4) 0.141(3) Uani 1 1 d . . .
H10A H 0.3105 0.2455 1.2191 0.169 Uiso 1 1 calc R B .
C11 C 0.4714(3) 0.2714(3) 0.8004(7) 0.160(3) Uani 1 1 d U B .
H11A H 0.5000 0.3031 0.7609 0.240 Uiso 1 1 calc R . .
H11B H 0.4978 0.2330 0.8010 0.240 Uiso 1 1 calc R . .
H11C H 0.4605 0.2835 0.8854 0.240 Uiso 1 1 calc R . .
C12 C 0.4200(5) 0.2476(2) 0.5956(6) 0.146(3) Uani 1 1 d U B .
H12A H 0.3780 0.2505 0.5429 0.220 Uiso 1 1 calc R . .
H12B H 0.4390 0.2061 0.5922 0.220 Uiso 1 1 calc R . .
H12C H 0.4560 0.2764 0.5665 0.220 Uiso 1 1 calc R . .
C13 C 0.3587(3) 0.20879(18) 0.7787(7) 0.136(3) Uani 1 1 d U B .
H13A H 0.3113 0.2078 0.7418 0.203 Uiso 1 1 calc R . .
H13B H 0.3544 0.2133 0.8684 0.203 Uiso 1 1 calc R . .
H13C H 0.3836 0.1708 0.7597 0.203 Uiso 1 1 calc R . .
C19 C 0.4003(2) 0.26279(16) 0.7261(7) 0.0832(15) Uani 1 1 d U . .
N3 N 0.2500 0.4946(3) 0.8837(5) 0.074(2) Uani 1 2 d SD . .
Si2 Si 0.3355(3) 0.51294(18) 0.9577(4) 0.1044(12) Uani 0.50 1 d PDU A -1
C14 C 0.3294(10) 0.5269(9) 1.1288(10) 0.169(7) Uani 0.50 1 d PDU A -1
H14A H 0.3052 0.5657 1.1438 0.253 Uiso 0.50 1 calc PR A -1
H14B H 0.3772 0.5285 1.1640 0.253 Uiso 0.50 1 calc PR A -1
H14C H 0.3027 0.4938 1.1677 0.253 Uiso 0.50 1 calc PR A -1
C15 C 0.4064(5) 0.4539(6) 0.9360(14) 0.155(5) Uani 0.50 1 d PDU A -1
H15A H 0.4442 0.4605 0.9965 0.233 Uiso 0.50 1 calc PR A -1
H15B H 0.4258 0.4571 0.8524 0.233 Uiso 0.50 1 calc PR A -1
H15C H 0.3860 0.4132 0.9479 0.233 Uiso 0.50 1 calc PR A -1
C16 C 0.3765(9) 0.5867(6) 0.8937(19) 0.214(8) Uani 0.50 1 d PDU A -1
H16A H 0.3495 0.6002 0.8214 0.321 Uiso 0.50 1 calc PR A -1
H16B H 0.4257 0.5790 0.8696 0.321 Uiso 0.50 1 calc PR A -1
H16C H 0.3752 0.6184 0.9573 0.321 Uiso 0.50 1 calc PR A -1
Si2B Si 0.1770(3) 0.53337(18) 0.9113(4) 0.0849(10) Uani 0.50 1 d PDU B -1
C14B C 0.1394(10) 0.5209(9) 1.0730(11) 0.178(7) Uani 0.50 1 d PDU B -1
H14D H 0.1588 0.4832 1.1077 0.268 Uiso 0.50 1 calc PR B -1
H14E H 0.0877 0.5178 1.0684 0.268 Uiso 0.50 1 calc PR B -1
H14F H 0.1524 0.5553 1.1259 0.268 Uiso 0.50 1 calc PR B -1
C15B C 0.1055(6) 0.5048(6) 0.8050(11) 0.148(5) Uani 0.50 1 d PDU B -1
H15D H 0.0611 0.5261 0.8227 0.223 Uiso 0.50 1 calc PR B -1
H15E H 0.0989 0.4609 0.8177 0.223 Uiso 0.50 1 calc PR B -1
H15F H 0.1193 0.5123 0.7191 0.223 Uiso 0.50 1 calc PR B -1
C16B C 0.1818(9) 0.6192(4) 0.8932(18) 0.193(7) Uani 0.50 1 d PDU B -1
H16D H 0.1899 0.6294 0.8063 0.290 Uiso 0.50 1 calc PR B -1
H16E H 0.2208 0.6351 0.9434 0.290 Uiso 0.50 1 calc PR B -1
H16F H 0.1371 0.6374 0.9207 0.290 Uiso 0.50 1 calc PR B -1
O1 O 0.2545(9) 0.4876(3) 0.5750(5) 0.0756(19) Uani 0.50 1 d PD B -1
C17 C 0.2078(6) 0.5044(4) 0.4737(9) 0.101(3) Uani 0.50 1 d PDU B -1
H17A H 0.1578 0.4966 0.4961 0.122 Uiso 0.50 1 calc PR B -1
H17B H 0.2194 0.4803 0.3990 0.122 Uiso 0.50 1 calc PR B -1
C18 C 0.2197(7) 0.5728(5) 0.4495(13) 0.115(3) Uani 0.50 1 d PDU B -1
H18A H 0.1818 0.5976 0.4879 0.138 Uiso 0.50 1 calc PR B -1
H18B H 0.2213 0.5815 0.3599 0.138 Uiso 0.50 1 calc PR B -1
C17B C 0.3168(8) 0.5267(5) 0.5736(16) 0.110(4) Uani 0.50 1 d PDU B -1
H17C H 0.3557 0.5076 0.5264 0.132 Uiso 0.50 1 calc PR B -1
H17D H 0.3334 0.5350 0.6587 0.132 Uiso 0.50 1 calc PR B -1
C18B C 0.2921(8) 0.5853(5) 0.5110(13) 0.117(3) Uani 0.50 1 d PDU B -1
H18C H 0.3271 0.5981 0.4480 0.141 Uiso 0.50 1 calc PR B -1
H18D H 0.2875 0.6183 0.5728 0.141 Uiso 0.50 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 N3 2.234(6) . ?
Er1 N2 2.323(3) 4 ?
Er1 N2 2.323(3) . ?
Er1 N1 2.344(3) 4 ?
Er1 N1 2.344(3) . ?
Er1 O1 2.380(6) . ?
Er1 O1 2.380(6) 4 ?
Er1 C7 2.799(3) 4 ?
Er1 C7 2.799(3) . ?
Er1 Si2B 3.356(4) 4 ?
Er1 Si2B 3.356(4) . ?
N1 C7 1.340(7) . ?
N1 C1 1.413(5) . ?
N2 C7 1.310(7) . ?
N2 C8 1.424(5) . ?
C1 C6 1.362(5) . ?
C1 C2 1.381(6) . ?
C2 C3 1.382(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.333(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.325(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(9) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C19 1.554(4) . ?
C8 C9 1.371(6) . ?
C8 C8 1.382(10) 4 ?
C9 C10 1.372(8) . ?
C9 H9A 0.9300 . ?
C10 C10 1.307(13) 4 ?
C10 H10A 0.9300 . ?
C11 C19 1.545(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C19 1.469(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C19 1.501(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N3 Si2B 1.614(5) 4 ?
N3 Si2B 1.614(5) . ?
N3 Si2 1.808(5) . ?
N3 Si2 1.808(5) 4 ?
Si2 C15 1.840(10) . ?
Si2 C14 1.844(10) . ?
Si2 C16 1.885(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Si2B C15B 1.843(10) . ?
Si2B C16B 1.858(10) . ?
Si2B C14B 1.872(11) . ?
C14B H14D 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
O1 C17 1.425(9) . ?
O1 C17B 1.427(10) . ?
C17 C18 1.510(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18B 1.515(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17B C18B 1.495(9) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?

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 Er1 N2 103.88(16) . 4 ?
N3 Er1 N2 103.88(16) . . ?
N2 Er1 N2 67.6(2) 4 . ?
N3 Er1 N1 127.00(8) . 4 ?
N2 Er1 N1 55.34(10) 4 4 ?
N2 Er1 N1 108.61(15) . 4 ?
N3 Er1 N1 127.00(8) . . ?
N2 Er1 N1 108.61(15) 4 . ?
N2 Er1 N1 55.34(10) . . ?
N1 Er1 N1 105.94(16) 4 . ?
N3 Er1 O1 90.61(18) . . ?
N2 Er1 O1 144.3(4) 4 . ?
N2 Er1 O1 140.7(4) . . ?
N1 Er1 O1 89.8(3) 4 . ?
N1 Er1 O1 86.6(3) . . ?
N3 Er1 O1 90.61(18) . 4 ?
N2 Er1 O1 140.7(4) 4 4 ?
N2 Er1 O1 144.3(4) . 4 ?
N1 Er1 O1 86.6(3) 4 4 ?
N1 Er1 O1 89.8(3) . 4 ?
O1 Er1 O1 4.0(8) . 4 ?
N3 Er1 C7 122.73(16) . 4 ?
N2 Er1 C7 27.71(18) 4 4 ?
N2 Er1 C7 84.34(15) . 4 ?
N1 Er1 C7 28.49(16) 4 4 ?
N1 Er1 C7 104.51(11) . 4 ?
O1 Er1 C7 118.3(4) . 4 ?
O1 Er1 C7 115.1(4) 4 4 ?
N3 Er1 C7 122.73(16) . . ?
N2 Er1 C7 84.34(15) 4 . ?
N2 Er1 C7 27.71(18) . . ?
N1 Er1 C7 104.51(11) 4 . ?
N1 Er1 C7 28.49(16) . . ?
O1 Er1 C7 115.1(4) . . ?
O1 Er1 C7 118.3(4) 4 . ?
C7 Er1 C7 90.05(11) 4 . ?
N3 Er1 Si2B 24.46(9) . 4 ?
N2 Er1 Si2B 121.28(12) 4 4 ?
N2 Er1 Si2B 94.10(13) . 4 ?
N1 Er1 Si2B 150.09(11) 4 4 ?
N1 Er1 Si2B 102.94(12) . 4 ?
O1 Er1 Si2B 84.2(2) . 4 ?
O1 Er1 Si2B 85.8(2) 4 4 ?
C7 Er1 Si2B 145.19(17) 4 4 ?
C7 Er1 Si2B 104.56(13) . 4 ?
N3 Er1 Si2B 24.46(9) . . ?
N2 Er1 Si2B 94.10(13) 4 . ?
N2 Er1 Si2B 121.28(12) . . ?
N1 Er1 Si2B 102.94(12) 4 . ?
N1 Er1 Si2B 150.09(11) . . ?
O1 Er1 Si2B 85.8(2) . . ?
O1 Er1 Si2B 84.2(2) 4 . ?
C7 Er1 Si2B 104.56(12) 4 . ?
C7 Er1 Si2B 145.19(17) . . ?
Si2B Er1 Si2B 47.48(17) 4 . ?
C7 N1 C1 129.2(3) . . ?
C7 N1 Er1 94.9(3) . . ?
C1 N1 Er1 135.9(2) . . ?
C7 N2 C8 134.5(3) . . ?
C7 N2 Er1 96.8(3) . . ?
C8 N2 Er1 116.9(3) . . ?
C6 C1 C2 117.2(4) . . ?
C6 C1 N1 123.4(4) . . ?
C2 C1 N1 119.1(3) . . ?
C1 C2 C3 121.4(5) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 120.0(6) . . ?
C1 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
N2 C7 N1 109.7(3) . . ?
N2 C7 C19 126.1(6) . . ?
N1 C7 C19 124.1(6) . . ?
N2 C7 Er1 55.53(17) . . ?
N1 C7 Er1 56.56(16) . . ?
C19 C7 Er1 164.9(3) . . ?
C9 C8 C8 118.3(4) . 4 ?
C9 C8 N2 126.1(5) . . ?
C8 C8 N2 115.0(2) 4 . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C10 C10 C9 120.0(4) 4 . ?
C10 C10 H10A 120.0 4 . ?
C9 C10 H10A 120.0 . . ?
C19 C11 H11A 109.5 . . ?
C19 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C19 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C19 C12 H12A 109.5 . . ?
C19 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C19 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C13 H13A 109.5 . . ?
C19 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C19 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C19 C13 107.9(5) . . ?
C12 C19 C11 107.2(6) . . ?
C13 C19 C11 109.9(6) . . ?
C12 C19 C7 115.3(6) . . ?
C13 C19 C7 110.5(4) . . ?
C11 C19 C7 106.0(4) . . ?
Si2B N3 Si2B 113.7(5) 4 . ?
Si2B N3 Si2 22.67(15) 4 . ?
Si2B N3 Si2 122.8(4) . . ?
Si2B N3 Si2 122.8(4) 4 4 ?
Si2B N3 Si2 22.67(15) . 4 ?
Si2 N3 Si2 121.9(5) . 4 ?
Si2B N3 Er1 120.6(3) 4 . ?
Si2B N3 Er1 120.6(3) . . ?
Si2 N3 Er1 116.7(2) . . ?
Si2 N3 Er1 116.7(2) 4 . ?
N3 Si2 C15 114.7(4) . . ?
N3 Si2 C14 114.2(7) . . ?
C15 Si2 C14 106.2(7) . . ?
N3 Si2 C16 112.3(6) . . ?
C15 Si2 C16 104.4(6) . . ?
C14 Si2 C16 104.0(7) . . ?
N3 Si2B C15B 108.5(4) . . ?
N3 Si2B C16B 117.0(6) . . ?
C15B Si2B C16B 107.6(6) . . ?
N3 Si2B C14B 113.8(7) . . ?
C15B Si2B C14B 104.3(6) . . ?
C16B Si2B C14B 104.8(7) . . ?
N3 Si2B Er1 35.0(2) . . ?
C15B Si2B Er1 73.6(3) . . ?
C16B Si2B Er1 132.3(6) . . ?
C14B Si2B Er1 121.4(7) . . ?
C17 O1 C17B 109.4(8) . . ?
C17 O1 Er1 135.8(9) . . ?
C17B O1 Er1 114.6(7) . . ?
O1 C17 C18 106.6(8) . . ?
O1 C17 H17A 110.4 . . ?
C18 C17 H17A 110.4 . . ?
O1 C17 H17B 110.4 . . ?
C18 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C18B 103.3(10) . . ?
C17 C18 H18A 111.1 . . ?
C18B C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C18B C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
O1 C17B C18B 104.8(9) . . ?
O1 C17B H17C 110.8 . . ?
C18B C17B H17C 110.8 . . ?
O1 C17B H17D 110.8 . . ?
C18B C17B H17D 110.8 . . ?
H17C C17B H17D 108.9 . . ?
C17B C18B C18 108.1(11) . . ?
C17B C18B H18C 110.1 . . ?
C18 C18B H18C 110.1 . . ?
C17B C18B H18D 110.1 . . ?
C18 C18B H18D 110.1 . . ?
H18C C18B H18D 108.4 . . ?

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
N3 Er1 N1 C7 91.8(3) . . . . ?
N2 Er1 N1 C7 -33.0(3) 4 . . . ?
N2 Er1 N1 C7 10.7(3) . . . . ?
N1 Er1 N1 C7 -91.1(3) 4 . . . ?
O1 Er1 N1 C7 -180.0(4) . . . . ?
O1 Er1 N1 C7 -177.6(4) 4 . . . ?
C7 Er1 N1 C7 -61.6(2) 4 . . . ?
Si2B Er1 N1 C7 96.7(3) 4 . . . ?
Si2B Er1 N1 C7 104.4(3) . . . . ?
N3 Er1 N1 C1 -88.3(4) . . . . ?
N2 Er1 N1 C1 146.9(3) 4 . . . ?
N2 Er1 N1 C1 -169.3(4) . . . . ?
N1 Er1 N1 C1 88.8(4) 4 . . . ?
O1 Er1 N1 C1 0.0(4) . . . . ?
O1 Er1 N1 C1 2.4(4) 4 . . . ?
C7 Er1 N1 C1 118.3(4) 4 . . . ?
C7 Er1 N1 C1 180.0(5) . . . . ?
Si2B Er1 N1 C1 -83.3(4) 4 . . . ?
Si2B Er1 N1 C1 -75.6(4) . . . . ?
N3 Er1 N2 C7 -136.7(3) . . . . ?
N2 Er1 N2 C7 123.8(2) 4 . . . ?
N1 Er1 N2 C7 85.8(3) 4 . . . ?
N1 Er1 N2 C7 -11.0(2) . . . . ?
O1 Er1 N2 C7 -28.1(5) . . . . ?
O1 Er1 N2 C7 -25.4(5) 4 . . . ?
C7 Er1 N2 C7 101.0(3) 4 . . . ?
Si2B Er1 N2 C7 -113.9(3) 4 . . . ?
Si2B Er1 N2 C7 -155.4(2) . . . . ?
N3 Er1 N2 C8 74.9(3) . . . . ?
N2 Er1 N2 C8 -24.6(3) 4 . . . ?
N1 Er1 N2 C8 -62.6(3) 4 . . . ?
N1 Er1 N2 C8 -159.5(3) . . . . ?
O1 Er1 N2 C8 -176.5(4) . . . . ?
O1 Er1 N2 C8 -173.9(4) 4 . . . ?
C7 Er1 N2 C8 -47.5(3) 4 . . . ?
C7 Er1 N2 C8 -148.5(5) . . . . ?
Si2B Er1 N2 C8 97.6(3) 4 . . . ?
Si2B Er1 N2 C8 56.1(4) . . . . ?
C7 N1 C1 C6 -72.6(6) . . . . ?
Er1 N1 C1 C6 107.4(4) . . . . ?
C7 N1 C1 C2 113.9(5) . . . . ?
Er1 N1 C1 C2 -66.1(5) . . . . ?
C6 C1 C2 C3 -1.0(6) . . . . ?
N1 C1 C2 C3 172.9(4) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 0.6(9) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
N1 C1 C6 C5 -172.8(4) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C8 N2 C7 N1 156.1(4) . . . . ?
Er1 N2 C7 N1 17.0(4) . . . . ?
C8 N2 C7 C19 -22.4(8) . . . . ?
Er1 N2 C7 C19 -161.6(4) . . . . ?
C8 N2 C7 Er1 139.1(6) . . . . ?
C1 N1 C7 N2 163.3(3) . . . . ?
Er1 N1 C7 N2 -16.8(4) . . . . ?
C1 N1 C7 C19 -18.2(7) . . . . ?
Er1 N1 C7 C19 161.8(3) . . . . ?
C1 N1 C7 Er1 -180.0(5) . . . . ?
N3 Er1 C7 N2 52.4(3) . . . . ?
N2 Er1 C7 N2 -50.5(3) 4 . . . ?
N1 Er1 C7 N2 -102.5(3) 4 . . . ?
N1 Er1 C7 N2 160.8(5) . . . . ?
O1 Er1 C7 N2 160.8(4) . . . . ?
O1 Er1 C7 N2 163.5(4) 4 . . . ?
C7 Er1 C7 N2 -77.7(3) 4 . . . ?
Si2B Er1 C7 N2 70.4(3) 4 . . . ?
Si2B Er1 C7 N2 38.5(3) . . . . ?
N3 Er1 C7 N1 -108.4(3) . . . . ?
N2 Er1 C7 N1 148.7(3) 4 . . . ?
N2 Er1 C7 N1 -160.8(5) . . . . ?
N1 Er1 C7 N1 96.8(3) 4 . . . ?
O1 Er1 C7 N1 0.0(4) . . . . ?
O1 Er1 C7 N1 2.7(4) 4 . . . ?
C7 Er1 C7 N1 121.58(19) 4 . . . ?
Si2B Er1 C7 N1 -90.4(3) 4 . . . ?
Si2B Er1 C7 N1 -122.2(3) . . . . ?
N3 Er1 C7 C19 154(2) . . . . ?
N2 Er1 C7 C19 51(2) 4 . . . ?
N2 Er1 C7 C19 102(2) . . . . ?
N1 Er1 C7 C19 -1(2) 4 . . . ?
N1 Er1 C7 C19 -98(2) . . . . ?
O1 Er1 C7 C19 -98(2) . . . . ?
O1 Er1 C7 C19 -95(2) 4 . . . ?
C7 Er1 C7 C19 24(2) 4 . . . ?
Si2B Er1 C7 C19 172(2) 4 . . . ?
Si2B Er1 C7 C19 140.1(19) . . . . ?
C7 N2 C8 C9 79.0(7) . . . . ?
Er1 N2 C8 C9 -147.8(4) . . . . ?
C7 N2 C8 C8 -110.8(5) . . . 4 ?
Er1 N2 C8 C8 22.5(3) . . . 4 ?
C8 C8 C9 C10 0.0(7) 4 . . . ?
N2 C8 C9 C10 169.9(5) . . . . ?
C8 C9 C10 C10 0.0(7) . . . 4 ?
N2 C7 C19 C12 163.5(6) . . . . ?
N1 C7 C19 C12 -14.9(7) . . . . ?
Er1 C7 C19 C12 73(2) . . . . ?
N2 C7 C19 C13 40.9(8) . . . . ?
N1 C7 C19 C13 -137.5(5) . . . . ?
Er1 C7 C19 C13 -50(2) . . . . ?
N2 C7 C19 C11 -78.1(6) . . . . ?
N1 C7 C19 C11 103.6(7) . . . . ?
Er1 C7 C19 C11 -168.9(18) . . . . ?
N2 Er1 N3 Si2B 138.5(4) 4 . . 4 ?
N2 Er1 N3 Si2B 68.6(4) . . . 4 ?
N1 Er1 N3 Si2B -164.7(3) 4 . . 4 ?
N1 Er1 N3 Si2B 11.8(5) . . . 4 ?
O1 Er1 N3 Si2B -74.5(5) . . . 4 ?
O1 Er1 N3 Si2B -78.5(5) 4 . . 4 ?
C7 Er1 N3 Si2B 160.7(3) 4 . . 4 ?
C7 Er1 N3 Si2B 46.3(5) . . . 4 ?
Si2B Er1 N3 Si2B -153.0(7) . . . 4 ?
N2 Er1 N3 Si2B -68.6(4) 4 . . . ?
N2 Er1 N3 Si2B -138.5(4) . . . . ?
N1 Er1 N3 Si2B -11.8(5) 4 . . . ?
N1 Er1 N3 Si2B 164.7(3) . . . . ?
O1 Er1 N3 Si2B 78.5(5) . . . . ?
O1 Er1 N3 Si2B 74.5(5) 4 . . . ?
C7 Er1 N3 Si2B -46.3(5) 4 . . . ?
C7 Er1 N3 Si2B -160.7(3) . . . . ?
Si2B Er1 N3 Si2B 153.0(7) 4 . . . ?
N2 Er1 N3 Si2 113.0(3) 4 . . . ?
N2 Er1 N3 Si2 43.1(3) . . . . ?
N1 Er1 N3 Si2 169.8(2) 4 . . . ?
N1 Er1 N3 Si2 -13.7(4) . . . . ?
O1 Er1 N3 Si2 -100.0(5) . . . . ?
O1 Er1 N3 Si2 -104.0(5) 4 . . . ?
C7 Er1 N3 Si2 135.3(3) 4 . . . ?
C7 Er1 N3 Si2 20.8(4) . . . . ?
Si2B Er1 N3 Si2 -25.49(18) 4 . . . ?
Si2B Er1 N3 Si2 -178.5(6) . . . . ?
N2 Er1 N3 Si2 -43.1(3) 4 . . 4 ?
N2 Er1 N3 Si2 -113.0(3) . . . 4 ?
N1 Er1 N3 Si2 13.7(4) 4 . . 4 ?
N1 Er1 N3 Si2 -169.8(2) . . . 4 ?
O1 Er1 N3 Si2 104.0(5) . . . 4 ?
O1 Er1 N3 Si2 100.0(5) 4 . . 4 ?
C7 Er1 N3 Si2 -20.8(4) 4 . . 4 ?
C7 Er1 N3 Si2 -135.3(3) . . . 4 ?
Si2B Er1 N3 Si2 178.5(6) 4 . . 4 ?
Si2B Er1 N3 Si2 25.49(18) . . . 4 ?
Si2B N3 Si2 C15 -118.8(10) 4 . . . ?
Si2B N3 Si2 C15 168.7(6) . . . . ?
Si2 N3 Si2 C15 141.8(6) 4 . . . ?
Er1 N3 Si2 C15 -12.9(7) . . . . ?
Si2B N3 Si2 C14 118.3(10) 4 . . . ?
Si2B N3 Si2 C14 45.8(9) . . . . ?
Si2 N3 Si2 C14 18.9(9) 4 . . . ?
Er1 N3 Si2 C14 -135.8(7) . . . . ?
Si2B N3 Si2 C16 0.2(8) 4 . . . ?
Si2B N3 Si2 C16 -72.3(8) . . . . ?
Si2 N3 Si2 C16 -99.2(8) 4 . . . ?
Er1 N3 Si2 C16 106.2(7) . . . . ?
Si2B N3 Si2B C15B 150.5(5) 4 . . . ?
Si2 N3 Si2B C15B 174.2(6) . . . . ?
Si2 N3 Si2B C15B -90.6(9) 4 . . . ?
Er1 N3 Si2B C15B -4.2(6) . . . . ?
Si2B N3 Si2B C16B 28.6(8) 4 . . . ?
Si2 N3 Si2B C16B 52.2(8) . . . . ?
Si2 N3 Si2B C16B 147.4(11) 4 . . . ?
Er1 N3 Si2B C16B -126.2(7) . . . . ?
Si2B N3 Si2B C14B -93.9(7) 4 . . . ?
Si2 N3 Si2B C14B -70.2(8) . . . . ?
Si2 N3 Si2B C14B 25.0(8) 4 . . . ?
Er1 N3 Si2B C14B 111.4(7) . . . . ?
Si2B N3 Si2B Er1 154.7(7) 4 . . . ?
Si2 N3 Si2B Er1 178.4(7) . . . . ?
Si2 N3 Si2B Er1 -86.4(7) 4 . . . ?
N2 Er1 Si2B N3 115.0(4) 4 . . . ?
N2 Er1 Si2B N3 48.9(4) . . . . ?
N1 Er1 Si2B N3 170.4(4) 4 . . . ?
N1 Er1 Si2B N3 -25.0(5) . . . . ?
O1 Er1 Si2B N3 -100.8(5) . . . . ?
O1 Er1 Si2B N3 -104.4(5) 4 . . . ?
C7 Er1 Si2B N3 141.1(4) 4 . . . ?
C7 Er1 Si2B N3 29.1(4) . . . . ?
Si2B Er1 Si2B N3 -14.8(4) 4 . . . ?
N3 Er1 Si2B C15B 175.8(6) . . . . ?
N2 Er1 Si2B C15B -69.1(5) 4 . . . ?
N2 Er1 Si2B C15B -135.3(5) . . . . ?
N1 Er1 Si2B C15B -13.8(5) 4 . . . ?
N1 Er1 Si2B C15B 150.9(5) . . . . ?
O1 Er1 Si2B C15B 75.1(6) . . . . ?
O1 Er1 Si2B C15B 71.4(6) 4 . . . ?
C7 Er1 Si2B C15B -43.1(5) 4 . . . ?
C7 Er1 Si2B C15B -155.1(5) . . . . ?
Si2B Er1 Si2B C15B 161.1(5) 4 . . . ?
N3 Er1 Si2B C16B 76.7(9) . . . . ?
N2 Er1 Si2B C16B -168.3(8) 4 . . . ?
N2 Er1 Si2B C16B 125.5(8) . . . . ?
N1 Er1 Si2B C16B -113.0(8) 4 . . . ?
N1 Er1 Si2B C16B 51.7(8) . . . . ?
O1 Er1 Si2B C16B -24.1(8) . . . . ?
O1 Er1 Si2B C16B -27.8(9) 4 . . . ?
C7 Er1 Si2B C16B -142.3(8) 4 . . . ?
C7 Er1 Si2B C16B 105.7(8) . . . . ?
Si2B Er1 Si2B C16B 61.9(8) 4 . . . ?
N3 Er1 Si2B C14B -87.1(8) . . . . ?
N2 Er1 Si2B C14B 27.9(7) 4 . . . ?
N2 Er1 Si2B C14B -38.3(7) . . . . ?
N1 Er1 Si2B C14B 83.2(7) 4 . . . ?
N1 Er1 Si2B C14B -112.1(7) . . . . ?
O1 Er1 Si2B C14B 172.1(7) . . . . ?
O1 Er1 Si2B C14B 168.4(8) 4 . . . ?
C7 Er1 Si2B C14B 53.9(7) 4 . . . ?
C7 Er1 Si2B C14B -58.1(7) . . . . ?
Si2B Er1 Si2B C14B -101.9(7) 4 . . . ?
N3 Er1 O1 C17 -115.1(10) . . . . ?
N2 Er1 O1 C17 0.1(13) 4 . . . ?
N2 Er1 O1 C17 131.8(11) . . . . ?
N1 Er1 O1 C17 11.9(10) 4 . . . ?
N1 Er1 O1 C17 117.8(10) . . . . ?
O1 Er1 O1 C17 -25.1(10) 4 . . . ?
C7 Er1 O1 C17 13.2(11) 4 . . . ?
C7 Er1 O1 C17 117.8(11) . . . . ?
Si2B Er1 O1 C17 -138.8(11) 4 . . . ?
Si2B Er1 O1 C17 -91.1(10) . . . . ?
N3 Er1 O1 C17B 60.8(9) . . . . ?
N2 Er1 O1 C17B 176.0(8) 4 . . . ?
N2 Er1 O1 C17B -52.2(9) . . . . ?
N1 Er1 O1 C17B -172.2(9) 4 . . . ?
N1 Er1 O1 C17B -66.2(9) . . . . ?
O1 Er1 O1 C17B 150.8(9) 4 . . . ?
C7 Er1 O1 C17B -170.9(8) 4 . . . ?
C7 Er1 O1 C17B -66.2(9) . . . . ?
Si2B Er1 O1 C17B 37.2(9) 4 . . . ?
Si2B Er1 O1 C17B 84.8(9) . . . . ?
C17B O1 C17 C18 -29.2(15) . . . . ?
Er1 O1 C17 C18 146.9(8) . . . . ?
O1 C17 C18 C18B 19.1(13) . . . . ?
C17 O1 C17B C18B 26.3(16) . . . . ?
Er1 O1 C17B C18B -150.7(9) . . . . ?
O1 C17B C18B C18 -13.3(15) . . . . ?
C17 C18 C18B C17B -3.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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_test_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1874024'
loop_
_audit_author_name
_audit_author_address
'Fenhua Wang'
;Anhui Polytechnic University
China
;
_audit_update_record             
;
2018-10-18 deposited with the CCDC.	2019-07-15 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            'C84 H96 La2 N12'
_chemical_formula_weight         1551.54

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'
La La -0.2871 2.4523 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0485(12)
_cell_length_b                   19.6899(18)
_cell_length_c                   31.006(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.5090(10)
_cell_angle_gamma                90
_cell_volume                     7963.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_F_000             3192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(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            79888
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.225
_diffrn_reflns_theta_max         25.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14535
_reflns_number_gt                10608
_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 (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)+(0.0448P)²+27.6027P] 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         14535
_refine_ls_number_parameters     901
_refine_ls_number_restraints     1930
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.144
_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
La1 La 0.50339(2) 0.71577(2) 0.81935(2) 0.03640(10) Uani 1 1 d . . . . .
La2 La 0.36072(2) 0.72388(2) 0.63360(2) 0.03870(11) Uani 1 1 d . . . . .
N11 N 0.3580(3) 0.7190(2) 0.76123(14) 0.0366(11) Uani 1 1 d . . . . .
N9 N 0.4968(3) 0.6966(2) 0.69172(14) 0.0364(11) Uani 1 1 d . . . . .
N1 N 0.3664(4) 0.7359(3) 0.87519(16) 0.0464(13) Uani 1 1 d . . . . .
N12 N 0.2581(4) 0.6945(3) 0.70063(16) 0.0436(12) Uani 1 1 d . . . . .
N7 N 0.5024(4) 0.7079(3) 0.57951(16) 0.0487(13) Uani 1 1 d . . . . .
N5 N 0.4440(4) 0.8272(3) 0.60466(17) 0.0497(13) Uani 1 1 d . . . . .
N10 N 0.5776(3) 0.6555(2) 0.75321(16) 0.0411(11) Uani 1 1 d . . . . .
C57 C 0.4868(4) 0.7608(3) 0.71189(18) 0.0377(11) Uani 1 1 d . U . . .
N3 N 0.4790(4) 0.8330(3) 0.84509(17) 0.0467(13) Uani 1 1 d . . . . .
C62 C 0.4060(4) 0.7734(3) 0.73988(19) 0.0387(11) Uani 1 1 d . U . . .
N8 N 0.3530(4) 0.6591(3) 0.56431(17) 0.0539(14) Uani 1 1 d . . . . .
N2 N 0.4912(4) 0.6643(3) 0.89249(16) 0.0510(13) Uani 1 1 d . . . . .
C74 C 0.2837(4) 0.6847(3) 0.7421(2) 0.0422(12) Uani 1 1 d . U . . .
N4 N 0.6360(4) 0.8067(3) 0.82905(19) 0.0530(14) Uani 1 1 d . . . . .
C63 C 0.5468(5) 0.6480(3) 0.7120(2) 0.0438(12) Uani 1 1 d . U . . .
N6 N 0.2861(4) 0.8403(3) 0.62296(19) 0.0548(14) Uani 1 1 d . . . . .
C18 C 0.5760(5) 0.8534(3) 0.8469(2) 0.0519(13) Uani 1 1 d . U . . .
C6 C 0.3824(5) 0.8541(3) 0.8577(2) 0.0521(13) Uani 1 1 d . U . . .
C46 C 0.4386(6) 0.6862(4) 0.5486(2) 0.0644(15) Uani 1 1 d . U . . .
C35 C 0.3663(5) 0.8701(3) 0.6053(2) 0.0501(13) Uani 1 1 d . U . . .
C29 C 0.5473(5) 0.8243(4) 0.5925(2) 0.0526(13) Uani 1 1 d . U . . .
C58 C 0.5488(5) 0.8151(3) 0.6988(2) 0.0482(13) Uani 1 1 d . U . . .
H58 H 0.6038 0.8071 0.6809 0.058 Uiso 1 1 calc R U . . .
C7 C 0.4225(6) 0.7075(4) 0.9071(2) 0.0606(14) Uani 1 1 d . U . . .
C79 C 0.1589(5) 0.6838(3) 0.6829(2) 0.0518(13) Uani 1 1 d . U . . .
C61 C 0.3872(5) 0.8403(3) 0.7520(2) 0.0497(12) Uani 1 1 d . U . . .
H61 H 0.3330 0.8498 0.7699 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5779(5) 0.7596(4) 0.5798(2) 0.0558(13) Uani 1 1 d . U . . .
C75 C 0.2354(5) 0.6296(3) 0.7708(2) 0.0503(14) Uani 1 1 d . U . . .
C68 C 0.6617(5) 0.6222(3) 0.7727(2) 0.0570(14) Uani 1 1 d . U . . .
C12 C 0.5517(7) 0.6170(4) 0.9152(2) 0.0715(15) Uani 1 1 d . U . . .
C40 C 0.1929(5) 0.8672(4) 0.6359(2) 0.0567(14) Uani 1 1 d . U . . .
C36 C 0.3664(5) 0.9426(4) 0.5861(2) 0.0579(15) Uani 1 1 d . U . . .
C30 C 0.6221(5) 0.8739(4) 0.5994(2) 0.0580(13) Uani 1 1 d . U . . .
H30 H 0.6031 0.9175 0.6074 0.070 Uiso 1 1 calc R U . . .
C1 C 0.3208(5) 0.8005(4) 0.8729(2) 0.0544(13) Uani 1 1 d . U . . .
C64 C 0.5633(5) 0.5833(3) 0.6854(2) 0.0540(14) Uani 1 1 d . U . . .
C23 C 0.7392(5) 0.8106(4) 0.8180(3) 0.0621(15) Uani 1 1 d . U . . .
C19 C 0.6150(5) 0.9200(4) 0.8680(2) 0.0571(15) Uani 1 1 d . U . . .
C60 C 0.4478(5) 0.8928(3) 0.7378(2) 0.0539(14) Uani 1 1 d . U . . .
H60 H 0.4333 0.9372 0.7458 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3381(5) 0.9173(4) 0.8500(2) 0.0604(14) Uani 1 1 d . U . . .
H5 H 0.3782 0.9533 0.8408 0.072 Uiso 1 1 calc R U . . .
C51 C 0.2906(6) 0.6082(5) 0.5466(2) 0.0739(16) Uani 1 1 d . U . . .
C33 C 0.6819(5) 0.7443(4) 0.5758(2) 0.0616(15) Uani 1 1 d . U . . .
H33 H 0.7023 0.7008 0.5683 0.074 Uiso 1 1 calc R U . . .
C67 C 0.4734(6) 0.5738(4) 0.6537(3) 0.069(2) Uani 1 1 d . U . . .
H67A H 0.4102 0.5788 0.6686 0.104 Uiso 1 1 calc R U . . .
H67B H 0.4764 0.5292 0.6412 0.104 Uiso 1 1 calc R U . . .
H67C H 0.4767 0.6072 0.6313 0.104 Uiso 1 1 calc R U . . .
C59 C 0.5281(5) 0.8802(3) 0.7123(2) 0.0551(14) Uani 1 1 d . U . . .
H59 H 0.5699 0.9158 0.7039 0.066 Uiso 1 1 calc R U . . .
C80 C 0.0756(5) 0.7219(4) 0.6961(2) 0.0625(13) Uani 1 1 d . U . . .
H80 H 0.0845 0.7526 0.7186 0.075 Uiso 1 1 calc R U . . .
C45 C 0.1039(6) 0.8508(4) 0.6131(3) 0.0714(15) Uani 1 1 d . U . . .
H45 H 0.1071 0.8256 0.5878 0.086 Uiso 1 1 calc R U . . .
C47 C 0.4543(7) 0.6969(5) 0.5001(3) 0.0838(17) Uani 1 1 d . U . . .
C84 C 0.1443(6) 0.6403(4) 0.6473(2) 0.0642(14) Uani 1 1 d . U . . .
H84 H 0.1988 0.6153 0.6369 0.077 Uiso 1 1 calc R U . . .
C73 C 0.6488(6) 0.5822(4) 0.8093(2) 0.0708(15) Uani 1 1 d . U . . .
H73 H 0.5832 0.5747 0.8193 0.085 Uiso 1 1 calc R U . . .
C31 C 0.7244(5) 0.8587(4) 0.5942(2) 0.0630(15) Uani 1 1 d . U . . .
H31 H 0.7736 0.8924 0.5983 0.076 Uiso 1 1 calc R U . . .
C32 C 0.7540(5) 0.7947(4) 0.5832(2) 0.0641(15) Uani 1 1 d . U . . .
H32 H 0.8233 0.7849 0.5806 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4048(7) 0.7230(4) 0.9552(2) 0.0725(16) Uani 1 1 d . U . . .
C41 C 0.1841(6) 0.9032(4) 0.6737(3) 0.0660(15) Uani 1 1 d . U . . .
H41 H 0.2425 0.9132 0.6903 0.079 Uiso 1 1 calc R U . . .
C39 C 0.4294(6) 0.9447(4) 0.5443(2) 0.075(2) Uani 1 1 d . U . . .
H39A H 0.4985 0.9305 0.5507 0.112 Uiso 1 1 calc R U . . .
H39B H 0.4297 0.9902 0.5331 0.112 Uiso 1 1 calc R U . . .
H39C H 0.3989 0.9147 0.5232 0.112 Uiso 1 1 calc R U . . .
C21 C 0.7262(6) 0.9153(4) 0.8844(3) 0.077(2) Uani 1 1 d . U . . .
H21A H 0.7333 0.8780 0.9042 0.115 Uiso 1 1 calc R U . . .
H21B H 0.7451 0.9567 0.8988 0.115 Uiso 1 1 calc R U . . .
H21C H 0.7702 0.9082 0.8605 0.115 Uiso 1 1 calc R U . . .
C69 C 0.7611(6) 0.6350(4) 0.7597(3) 0.0727(15) Uani 1 1 d . U . . .
H69 H 0.7719 0.6635 0.7364 0.087 Uiso 1 1 calc R U . . .
C2 C 0.2172(5) 0.8120(4) 0.8777(2) 0.0627(15) Uani 1 1 d . U . . .
H2 H 0.1756 0.7766 0.8866 0.075 Uiso 1 1 calc R U . . .
C20 C 0.5506(6) 0.9388(4) 0.9070(2) 0.075(2) Uani 1 1 d . U . . .
H20A H 0.5527 0.9023 0.9275 0.112 Uiso 1 1 calc R U . . .
H20B H 0.4810 0.9468 0.8975 0.112 Uiso 1 1 calc R U . . .
H20C H 0.5780 0.9792 0.9202 0.112 Uiso 1 1 calc R U . . .
C28 C 0.7697(6) 0.8451(4) 0.7821(3) 0.0732(16) Uani 1 1 d . U . . .
H28 H 0.7219 0.8686 0.7651 0.088 Uiso 1 1 calc R U . . .
C56 C 0.1898(7) 0.6190(5) 0.5365(3) 0.0831(17) Uani 1 1 d . U . . .
H56 H 0.1639 0.6628 0.5392 0.100 Uiso 1 1 calc R U . . .
C81 C -0.0195(6) 0.7151(4) 0.6765(3) 0.0738(16) Uani 1 1 d . U . . .
H81 H -0.0746 0.7405 0.6861 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6532(7) 0.6312(5) 0.9247(3) 0.0865(17) Uani 1 1 d . U . . .
H17 H 0.6794 0.6736 0.9176 0.104 Uiso 1 1 calc R U . . .
C22 C 0.6068(6) 0.9754(4) 0.8337(3) 0.073(2) Uani 1 1 d . U . . .
H22A H 0.6273 1.0181 0.8461 0.110 Uiso 1 1 calc R U . . .
H22B H 0.5372 0.9785 0.8231 0.110 Uiso 1 1 calc R U . . .
H22C H 0.6508 0.9645 0.8103 0.110 Uiso 1 1 calc R U . . .
C3 C 0.1743(6) 0.8750(4) 0.8696(3) 0.0691(17) Uani 1 1 d . U . . .
H3 H 0.1046 0.8819 0.8736 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0092(6) 0.8721(4) 0.6281(3) 0.0794(17) Uani 1 1 d . U . . .
H44 H -0.0505 0.8605 0.6128 0.095 Uiso 1 1 calc R U . . .
C4 C 0.2337(6) 0.9265(4) 0.8559(3) 0.0699(17) Uani 1 1 d . U . . .
H4 H 0.2043 0.9687 0.8504 0.084 Uiso 1 1 calc R U . . .
C76 C 0.3150(5) 0.6032(4) 0.8039(2) 0.0629(18) Uani 1 1 d . U . . .
H76A H 0.3767 0.5912 0.7895 0.094 Uiso 1 1 calc R U . . .
H76B H 0.2884 0.5638 0.8180 0.094 Uiso 1 1 calc R U . . .
H76C H 0.3298 0.6379 0.8249 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5157(8) 0.5529(4) 0.9252(3) 0.0847(17) Uani 1 1 d . U . . .
H13 H 0.4484 0.5407 0.9183 0.102 Uiso 1 1 calc R U . . .
C24 C 0.8118(6) 0.7716(4) 0.8400(3) 0.0756(16) Uani 1 1 d . U . . .
H24 H 0.7912 0.7445 0.8628 0.091 Uiso 1 1 calc R U . . .
C77 C 0.1481(6) 0.6609(4) 0.7962(3) 0.077(2) Uani 1 1 d . U . . .
H77A H 0.1715 0.7021 0.8097 0.116 Uiso 1 1 calc R U . . .
H77B H 0.1267 0.6294 0.8178 0.116 Uiso 1 1 calc R U . . .
H77C H 0.0913 0.6708 0.7769 0.116 Uiso 1 1 calc R U . . .
C83 C 0.0462(6) 0.6350(4) 0.6278(3) 0.0769(16) Uani 1 1 d . U . . .
H83 H 0.0353 0.6065 0.6042 0.092 Uiso 1 1 calc R U . . .
C52 C 0.3265(8) 0.5421(5) 0.5430(3) 0.0913(18) Uani 1 1 d . U . . .
H52 H 0.3944 0.5319 0.5503 0.110 Uiso 1 1 calc R U . . .
C38 C 0.4102(7) 0.9916(4) 0.6201(3) 0.080(2) Uani 1 1 d . U . . .
H38A H 0.3639 0.9948 0.6436 0.120 Uiso 1 1 calc R U . . .
H38B H 0.4189 1.0356 0.6074 0.120 Uiso 1 1 calc R U . . .
H38C H 0.4754 0.9750 0.6307 0.120 Uiso 1 1 calc R U . . .
C82 C -0.0324(6) 0.6717(4) 0.6435(3) 0.0770(18) Uani 1 1 d . U . . .
H82 H -0.0974 0.6666 0.6309 0.092 Uiso 1 1 calc R U . . .
C37 C 0.2595(6) 0.9677(4) 0.5729(3) 0.082(2) Uani 1 1 d . U . . .
H37A H 0.2275 0.9355 0.5536 0.124 Uiso 1 1 calc R U . . .
H37B H 0.2647 1.0108 0.5588 0.124 Uiso 1 1 calc R U . . .
H37C H 0.2189 0.9724 0.5981 0.124 Uiso 1 1 calc R U . . .
C65 C 0.5753(7) 0.5196(4) 0.7123(3) 0.084(2) Uani 1 1 d . U . . .
H65A H 0.6369 0.5226 0.7298 0.126 Uiso 1 1 calc R U . . .
H65B H 0.5794 0.4808 0.6936 0.126 Uiso 1 1 calc R U . . .
H65C H 0.5174 0.5148 0.7305 0.126 Uiso 1 1 calc R U . . .
C26 C 0.9403(7) 0.8089(5) 0.7947(3) 0.0849(19) Uani 1 1 d . U . . .
H26 H 1.0088 0.8096 0.7871 0.102 Uiso 1 1 calc R U . . .
C66 C 0.6602(6) 0.5937(4) 0.6579(3) 0.081(2) Uani 1 1 d . U . . .
H66A H 0.6527 0.6345 0.6412 0.121 Uiso 1 1 calc R U . . .
H66B H 0.6680 0.5556 0.6389 0.121 Uiso 1 1 calc R U . . .
H66C H 0.7196 0.5974 0.6767 0.121 Uiso 1 1 calc R U . . .
C55 C 0.1228(8) 0.5671(5) 0.5221(3) 0.0927(19) Uani 1 1 d . U . . .
H55 H 0.0545 0.5761 0.5150 0.111 Uiso 1 1 calc R U . . .
C42 C 0.0885(7) 0.9246(4) 0.6873(3) 0.0797(18) Uani 1 1 d . U . . .
H42 H 0.0835 0.9499 0.7125 0.096 Uiso 1 1 calc R U . . .
C27 C 0.8739(7) 0.8447(5) 0.7710(3) 0.0827(19) Uani 1 1 d . U . . .
H27 H 0.8957 0.8693 0.7473 0.099 Uiso 1 1 calc R U . . .
C25 C 0.9142(7) 0.7715(5) 0.8291(3) 0.0878(18) Uani 1 1 d . U . . .
H25 H 0.9629 0.7467 0.8449 0.105 Uiso 1 1 calc R U . . .
C78 C 0.1969(7) 0.5692(4) 0.7446(3) 0.084(2) Uani 1 1 d . U . . .
H78A H 0.1408 0.5832 0.7260 0.126 Uiso 1 1 calc R U . . .
H78B H 0.1741 0.5344 0.7638 0.126 Uiso 1 1 calc R U . . .
H78C H 0.2513 0.5519 0.7275 0.126 Uiso 1 1 calc R U . . .
C43 C 0.0035(7) 0.9086(4) 0.6639(3) 0.0810(18) Uani 1 1 d . U . . .
H43 H -0.0602 0.9234 0.6730 0.097 Uiso 1 1 calc R U . . .
C11 C 0.3648(9) 0.7889(5) 0.9653(3) 0.106(3) Uani 1 1 d . U . . .
H11A H 0.3550 0.7922 0.9958 0.159 Uiso 1 1 calc R U . . .
H11B H 0.3004 0.7955 0.9502 0.159 Uiso 1 1 calc R U . . .
H11C H 0.4124 0.8232 0.9566 0.159 Uiso 1 1 calc R U . . .
C16 C 0.7183(8) 0.5830(5) 0.9449(3) 0.099(2) Uani 1 1 d . U . . .
H16 H 0.7865 0.5929 0.9517 0.119 Uiso 1 1 calc R U . . .
C15 C 0.6775(9) 0.5225(5) 0.9540(3) 0.099(2) Uani 1 1 d . U . . .
H15 H 0.7201 0.4900 0.9668 0.119 Uiso 1 1 calc R U . . .
C14 C 0.5829(9) 0.5062(5) 0.9462(3) 0.098(2) Uani 1 1 d . U . . .
H14 H 0.5589 0.4637 0.9543 0.117 Uiso 1 1 calc R U . . .
C70 C 0.8453(7) 0.6054(5) 0.7817(3) 0.0883(18) Uani 1 1 d . U . . .
H70 H 0.9119 0.6125 0.7726 0.106 Uiso 1 1 calc R U . . .
C72 C 0.7315(7) 0.5537(5) 0.8310(3) 0.0878(17) Uani 1 1 d . U . . .
H72 H 0.7225 0.5264 0.8551 0.105 Uiso 1 1 calc R U . . .
C71 C 0.8265(7) 0.5663(5) 0.8163(3) 0.091(2) Uani 1 1 d . U . . .
H71 H 0.8822 0.5469 0.8310 0.109 Uiso 1 1 calc R U . . .
C53 C 0.2588(8) 0.4904(6) 0.5282(3) 0.103(2) Uani 1 1 d . U . . .
H53 H 0.2831 0.4464 0.5248 0.123 Uiso 1 1 calc R U . . .
C54 C 0.1617(8) 0.5041(6) 0.5191(3) 0.098(2) Uani 1 1 d . U . . .
H54 H 0.1186 0.4689 0.5102 0.117 Uiso 1 1 calc R U . . .
C48 C 0.5075(9) 0.7599(6) 0.4889(3) 0.123(3) Uani 1 1 d . U . . .
H48A H 0.5228 0.7595 0.4588 0.184 Uiso 1 1 calc R U . . .
H48B H 0.5701 0.7634 0.5058 0.184 Uiso 1 1 calc R U . . .
H48C H 0.4644 0.7981 0.4949 0.184 Uiso 1 1 calc R U . . .
C9 C 0.3183(9) 0.6727(6) 0.9675(3) 0.131(3) Uani 1 1 d . U . . .
H9A H 0.3032 0.6782 0.9974 0.196 Uiso 1 1 calc R U . . .
H9B H 0.3405 0.6270 0.9624 0.196 Uiso 1 1 calc R U . . .
H9C H 0.2578 0.6819 0.9501 0.196 Uiso 1 1 calc R U . . .
C50 C 0.3759(9) 0.6830(7) 0.4721(3) 0.144(3) Uani 1 1 d . U . . .
H50A H 0.3155 0.7064 0.4810 0.215 Uiso 1 1 calc R U . . .
H50B H 0.3633 0.6350 0.4717 0.215 Uiso 1 1 calc R U . . .
H50C H 0.3933 0.6979 0.4437 0.215 Uiso 1 1 calc R U . . .
C10 C 0.4818(10) 0.7028(6) 0.9856(3) 0.133(3) Uani 1 1 d . U . . .
H10A H 0.5449 0.7253 0.9793 0.200 Uiso 1 1 calc R U . . .
H10B H 0.4914 0.6545 0.9839 0.200 Uiso 1 1 calc R U . . .
H10C H 0.4614 0.7148 1.0141 0.200 Uiso 1 1 calc R U . . .
C49 C 0.5477(9) 0.6492(7) 0.4891(4) 0.145(3) Uani 1 1 d . U . . .
H49A H 0.5720 0.6268 0.5149 0.218 Uiso 1 1 calc R U . . .
H49B H 0.6020 0.6760 0.4776 0.218 Uiso 1 1 calc R U . . .
H49C H 0.5258 0.6159 0.4682 0.218 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
La1 N3 2.466(5) . ?
La1 N2 2.493(5) . ?
La1 N4 2.502(5) . ?
La1 N1 2.553(5) . ?
La1 N10 2.580(5) . ?
La1 N11 2.583(5) . ?
La1 C62 2.967(6) . ?
La2 N5 2.485(5) . ?
La2 N8 2.498(5) . ?
La2 N6 2.508(5) . ?
La2 N7 2.548(5) . ?
La2 N9 2.553(5) . ?
La2 N12 2.568(5) . ?
La2 C57 2.986(5) . ?
N11 C74 1.310(7) . ?
N11 C62 1.414(7) . ?
N9 C63 1.310(7) . ?
N9 C57 1.419(7) . ?
N1 C7 1.337(9) . ?
N1 C1 1.404(8) . ?
N12 C74 1.334(7) . ?
N12 C79 1.409(8) . ?
N7 C46 1.324(8) . ?
N7 C34 1.418(8) . ?
N5 C35 1.320(8) . ?
N5 C29 1.411(8) . ?
N10 C63 1.337(7) . ?
N10 C68 1.401(8) . ?
C57 C62 1.404(8) . ?
C57 C58 1.407(8) . ?
N3 C18 1.328(8) . ?
N3 C6 1.393(8) . ?
C62 C61 1.395(8) . ?
N8 C46 1.340(8) . ?
N8 C51 1.395(9) . ?
N2 C7 1.324(8) . ?
N2 C12 1.399(9) . ?
C74 C75 1.548(8) . ?
N4 C18 1.336(8) . ?
N4 C23 1.401(8) . ?
C63 C64 1.536(8) . ?
N6 C35 1.331(8) . ?
N6 C40 1.395(8) . ?
C18 C19 1.545(9) . ?
C6 C5 1.389(9) . ?
C6 C1 1.415(9) . ?
C46 C47 1.539(10) . ?
C35 C36 1.546(9) . ?
C29 C30 1.393(9) . ?
C29 C34 1.395(10) . ?
C58 C59 1.378(9) . ?
C58 H58 0.9300 . ?
C7 C8 1.547(10) . ?
C79 C80 1.390(9) . ?
C79 C84 1.405(9) . ?
C61 C60 1.379(9) . ?
C61 H61 0.9300 . ?
C34 C33 1.398(9) . ?
C75 C78 1.517(10) . ?
C75 C76 1.532(9) . ?
C75 C77 1.532(9) . ?
C68 C69 1.391(10) . ?
C68 C73 1.397(10) . ?
C12 C17 1.378(12) . ?
C12 C13 1.385(11) . ?
C40 C41 1.376(10) . ?
C40 C45 1.383(10) . ?
C36 C37 1.525(10) . ?
C36 C38 1.530(10) . ?
C36 C39 1.554(10) . ?
C30 C31 1.381(9) . ?
C30 H30 0.9300 . ?
C1 C2 1.383(9) . ?
C64 C65 1.513(10) . ?
C64 C67 1.522(10) . ?
C64 C66 1.557(10) . ?
C23 C28 1.372(10) . ?
C23 C24 1.386(11) . ?
C19 C22 1.526(10) . ?
C19 C21 1.528(10) . ?
C19 C20 1.536(10) . ?
C60 C59 1.351(9) . ?
C60 H60 0.9300 . ?
C5 C4 1.392(10) . ?
C5 H5 0.9300 . ?
C51 C56 1.361(11) . ?
C51 C52 1.388(12) . ?
C33 C32 1.382(10) . ?
C33 H33 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C59 H59 0.9300 . ?
C80 C81 1.374(10) . ?
C80 H80 0.9300 . ?
C45 C44 1.395(10) . ?
C45 H45 0.9300 . ?
C47 C50 1.351(13) . ?
C47 C48 1.469(12) . ?
C47 C49 1.582(14) . ?
C84 C83 1.405(10) . ?
C84 H84 0.9300 . ?
C73 C72 1.376(10) . ?
C73 H73 0.9300 . ?
C31 C32 1.364(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C8 C10 1.416(13) . ?
C8 C11 1.437(11) . ?
C8 C9 1.556(13) . ?
C41 C42 1.393(10) . ?
C41 H41 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C69 C70 1.403(11) . ?
C69 H69 0.9300 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C28 C27 1.411(11) . ?
C28 H28 0.9300 . ?
C56 C55 1.409(11) . ?
C56 H56 0.9300 . ?
C81 C82 1.341(11) . ?
C81 H81 0.9300 . ?
C17 C16 1.410(12) . ?
C17 H17 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 C4 1.352(11) . ?
C3 H3 0.9300 . ?
C44 C43 1.328(12) . ?
C44 H44 0.9300 . ?
C4 H4 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C13 C14 1.418(12) . ?
C13 H13 0.9300 . ?
C24 C25 1.387(11) . ?
C24 H24 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C83 C82 1.355(11) . ?
C83 H83 0.9300 . ?
C52 C53 1.417(12) . ?
C52 H52 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C82 H82 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C26 C27 1.323(12) . ?
C26 C25 1.349(12) . ?
C26 H26 0.9300 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C55 C54 1.345(13) . ?
C55 H55 0.9300 . ?
C42 C43 1.348(12) . ?
C42 H42 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C43 H43 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C16 C15 1.338(13) . ?
C16 H16 0.9300 . ?
C15 C14 1.292(13) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C70 C71 1.350(12) . ?
C70 H70 0.9300 . ?
C72 C71 1.355(12) . ?
C72 H72 0.9300 . ?
C71 H71 0.9300 . ?
C53 C54 1.318(13) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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 La1 N2 94.26(17) . . ?
N3 La1 N4 52.13(16) . . ?
N2 La1 N4 104.02(19) . . ?
N3 La1 N1 62.36(16) . . ?
N2 La1 N1 51.93(17) . . ?
N4 La1 N1 107.55(17) . . ?
N3 La1 N10 137.95(16) . . ?
N2 La1 N10 124.76(16) . . ?
N4 La1 N10 98.75(16) . . ?
N1 La1 N10 153.49(16) . . ?
N3 La1 N11 95.97(16) . . ?
N2 La1 N11 125.54(16) . . ?
N4 La1 N11 123.99(17) . . ?
N1 La1 N11 87.40(15) . . ?
N10 La1 N11 74.99(14) . . ?
N3 La1 C62 81.66(17) . . ?
N2 La1 C62 150.98(17) . . ?
N4 La1 C62 96.08(18) . . ?
N1 La1 C62 102.22(16) . . ?
N10 La1 C62 71.18(15) . . ?
N11 La1 C62 28.45(14) . . ?
N5 La2 N8 96.63(18) . . ?
N5 La2 N6 51.42(17) . . ?
N8 La2 N6 110.27(19) . . ?
N5 La2 N7 62.09(17) . . ?
N8 La2 N7 52.00(16) . . ?
N6 La2 N7 108.19(17) . . ?
N5 La2 N9 97.17(16) . . ?
N8 La2 N9 120.73(16) . . ?
N6 La2 N9 123.06(17) . . ?
N7 La2 N9 86.30(15) . . ?
N5 La2 N12 135.95(17) . . ?
N8 La2 N12 124.83(17) . . ?
N6 La2 N12 95.92(17) . . ?
N7 La2 N12 155.20(17) . . ?
N9 La2 N12 75.47(15) . . ?
N5 La2 C57 81.79(17) . . ?
N8 La2 C57 146.35(17) . . ?
N6 La2 C57 95.04(17) . . ?
N7 La2 C57 99.88(16) . . ?
N9 La2 C57 28.33(15) . . ?
N12 La2 C57 71.62(16) . . ?
C74 N11 C62 120.7(5) . . ?
C74 N11 La1 145.5(4) . . ?
C62 N11 La1 91.1(3) . . ?
C63 N9 C57 119.3(5) . . ?
C63 N9 La2 145.2(4) . . ?
C57 N9 La2 93.0(3) . . ?
C7 N1 C1 129.8(6) . . ?
C7 N1 La1 93.2(4) . . ?
C1 N1 La1 114.2(4) . . ?
C74 N12 C79 124.0(5) . . ?
C74 N12 La2 133.6(4) . . ?
C79 N12 La2 102.2(4) . . ?
C46 N7 C34 131.4(6) . . ?
C46 N7 La2 93.6(4) . . ?
C34 N7 La2 115.1(4) . . ?
C35 N5 C29 140.3(6) . . ?
C35 N5 La2 100.1(4) . . ?
C29 N5 La2 119.6(4) . . ?
C63 N10 C68 124.9(5) . . ?
C63 N10 La1 134.5(4) . . ?
C68 N10 La1 100.3(4) . . ?
C62 C57 C58 119.5(5) . . ?
C62 C57 N9 120.5(5) . . ?
C58 C57 N9 119.3(5) . . ?
C62 C57 La2 98.0(4) . . ?
C58 C57 La2 105.0(4) . . ?
N9 C57 La2 58.6(3) . . ?
C18 N3 C6 140.1(6) . . ?
C18 N3 La1 99.5(4) . . ?
C6 N3 La1 119.7(4) . . ?
C61 C62 C57 118.2(6) . . ?
C61 C62 N11 120.4(5) . . ?
C57 C62 N11 120.4(5) . . ?
C61 C62 La1 102.2(4) . . ?
C57 C62 La1 97.7(3) . . ?
N11 C62 La1 60.5(3) . . ?
C46 N8 C51 128.8(6) . . ?
C46 N8 La2 95.4(4) . . ?
C51 N8 La2 135.6(5) . . ?
C7 N2 C12 129.5(6) . . ?
C7 N2 La1 96.2(4) . . ?
C12 N2 La1 132.8(5) . . ?
N11 C74 N12 121.7(5) . . ?
N11 C74 C75 114.1(5) . . ?
N12 C74 C75 124.0(5) . . ?
C18 N4 C23 129.9(6) . . ?
C18 N4 La1 97.6(4) . . ?
C23 N4 La1 132.5(4) . . ?
N9 C63 N10 120.8(5) . . ?
N9 C63 C64 114.9(5) . . ?
N10 C63 C64 124.2(5) . . ?
C35 N6 C40 130.6(6) . . ?
C35 N6 La2 98.7(4) . . ?
C40 N6 La2 130.4(4) . . ?
N3 C18 N4 110.1(6) . . ?
N3 C18 C19 125.2(6) . . ?
N4 C18 C19 124.7(6) . . ?
C5 C6 N3 126.4(6) . . ?
C5 C6 C1 119.2(6) . . ?
N3 C6 C1 113.3(6) . . ?
N7 C46 N8 112.3(6) . . ?
N7 C46 C47 124.5(7) . . ?
N8 C46 C47 122.9(7) . . ?
N5 C35 N6 109.6(6) . . ?
N5 C35 C36 125.2(6) . . ?
N6 C35 C36 125.1(6) . . ?
C30 C29 C34 118.6(6) . . ?
C30 C29 N5 127.0(7) . . ?
C34 C29 N5 113.3(6) . . ?
C59 C58 C57 119.9(6) . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
N2 C7 N1 112.3(6) . . ?
N2 C7 C8 125.1(7) . . ?
N1 C7 C8 122.5(7) . . ?
C80 C79 C84 117.9(7) . . ?
C80 C79 N12 121.5(6) . . ?
C84 C79 N12 120.1(6) . . ?
C60 C61 C62 121.0(6) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C29 C34 C33 120.5(7) . . ?
C29 C34 N7 117.0(6) . . ?
C33 C34 N7 121.4(7) . . ?
C78 C75 C76 107.6(6) . . ?
C78 C75 C77 110.4(6) . . ?
C76 C75 C77 107.0(6) . . ?
C78 C75 C74 112.2(6) . . ?
C76 C75 C74 110.1(5) . . ?
C77 C75 C74 109.4(6) . . ?
C69 C68 C73 118.0(7) . . ?
C69 C68 N10 121.1(7) . . ?
C73 C68 N10 120.3(7) . . ?
C17 C12 C13 117.9(8) . . ?
C17 C12 N2 119.9(8) . . ?
C13 C12 N2 121.9(8) . . ?
C41 C40 C45 117.9(7) . . ?
C41 C40 N6 122.3(7) . . ?
C45 C40 N6 119.4(7) . . ?
C37 C36 C38 107.7(7) . . ?
C37 C36 C35 113.1(6) . . ?
C38 C36 C35 108.7(6) . . ?
C37 C36 C39 105.6(6) . . ?
C38 C36 C39 111.2(6) . . ?
C35 C36 C39 110.6(6) . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C2 C1 N1 123.8(7) . . ?
C2 C1 C6 118.6(6) . . ?
N1 C1 C6 116.7(6) . . ?
C65 C64 C67 108.7(6) . . ?
C65 C64 C63 113.9(6) . . ?
C67 C64 C63 109.5(5) . . ?
C65 C64 C66 109.7(6) . . ?
C67 C64 C66 106.7(6) . . ?
C63 C64 C66 108.2(6) . . ?
C28 C23 C24 117.7(7) . . ?
C28 C23 N4 121.8(7) . . ?
C24 C23 N4 119.9(7) . . ?
C22 C19 C21 108.9(6) . . ?
C22 C19 C20 110.2(6) . . ?
C21 C19 C20 106.7(6) . . ?
C22 C19 C18 107.2(6) . . ?
C21 C19 C18 112.9(6) . . ?
C20 C19 C18 111.0(6) . . ?
C59 C60 C61 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C56 C51 C52 117.0(8) . . ?
C56 C51 N8 121.9(8) . . ?
C52 C51 N8 120.7(8) . . ?
C32 C33 C34 119.3(7) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C59 C58 120.7(6) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C81 C80 C79 121.5(8) . . ?
C81 C80 H80 119.2 . . ?
C79 C80 H80 119.2 . . ?
C40 C45 C44 119.9(8) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C50 C47 C48 112.0(10) . . ?
C50 C47 C46 118.8(8) . . ?
C48 C47 C46 114.9(8) . . ?
C50 C47 C49 108.5(10) . . ?
C48 C47 C49 94.6(9) . . ?
C46 C47 C49 104.6(8) . . ?
C83 C84 C79 119.1(7) . . ?
C83 C84 H84 120.4 . . ?
C79 C84 H84 120.4 . . ?
C72 C73 C68 121.2(8) . . ?
C72 C73 H73 119.4 . . ?
C68 C73 H73 119.4 . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C10 C8 C11 111.4(9) . . ?
C10 C8 C7 117.7(8) . . ?
C11 C8 C7 116.8(7) . . ?
C10 C8 C9 99.6(9) . . ?
C11 C8 C9 104.6(8) . . ?
C7 C8 C9 103.8(7) . . ?
C40 C41 C42 120.7(8) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C68 C69 C70 120.6(8) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C28 C27 119.8(8) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C51 C56 C55 123.1(10) . . ?
C51 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C82 C81 C80 119.5(8) . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C12 C17 C16 121.4(9) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C43 C44 C45 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C3 C4 C5 121.0(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C23 C24 C25 122.0(9) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C82 C83 C84 119.7(8) . . ?
C82 C83 H83 120.2 . . ?
C84 C83 H83 120.2 . . ?
C51 C52 C53 119.4(9) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C81 C82 C83 122.2(8) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
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 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C27 C26 C25 123.7(9) . . ?
C27 C26 H26 118.1 . . ?
C25 C26 H26 118.1 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C54 C55 C56 117.3(10) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C43 C42 C41 119.8(9) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C26 C27 C28 119.2(9) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C26 C25 C24 117.2(9) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C44 C43 C42 120.9(8) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C16 C17 117.1(10) . . ?
C15 C16 H16 121.5 . . ?
C17 C16 H16 121.5 . . ?
C14 C15 C16 124.4(10) . . ?
C14 C15 H15 117.8 . . ?
C16 C15 H15 117.8 . . ?
C15 C14 C13 120.1(10) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C71 C70 C69 117.8(9) . . ?
C71 C70 H70 121.1 . . ?
C69 C70 H70 121.1 . . ?
C71 C72 C73 118.3(9) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C70 C71 C72 124.0(9) . . ?
C70 C71 H71 118.0 . . ?
C72 C71 H71 118.0 . . ?
C54 C53 C52 120.7(11) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 122.4(10) . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

_refine_diff_density_max         1.344
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.097

