# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2099221'
loop_
_audit_author_name
_audit_author_address
'Shouhei Katao'
;Nara Institute of Science and Technology (NAIST)
Japan
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-bis(triisopropylsilyl)ethynyltetrabenzoporphyrin
_chemical_formula_moiety         '2(C29 H31 N2 Si)'
_chemical_formula_sum            'C58 H62 N4 Si2'
_chemical_formula_weight         871.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9318(8)
_cell_length_b                   15.8384(14)
_cell_length_c                   18.7438(17)
_cell_angle_alpha                65.316(5)
_cell_angle_beta                 78.745(6)
_cell_angle_gamma                81.031(6)
_cell_volume                     2354.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10476
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2244
_diffrn_reflns_av_unetI/netI     0.2011
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4023
_reflns_number_total             8610
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         8610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2446
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C21(H21), C24(H24), C50(H50), C53(H53), C56(H56)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), C13(H13), C30(H30), C33(H33), C45(H45), C34(H34), C16(H16),
 C42(H42), C36(H36), C7(H7), C15(H15), C14(H14), C4(H4), C1(H1A), C44(H44),
 C43(H43), C6(H6), C35(H35), C5(H5)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C57(H57A,H57B,H57C), C29(H29A,H29B,H29C), C55(H55A,H55B,
 H55C), C22(H22A,H22B,H22C), C54(H54A,H54B,H54C), C52(H52A,H52B,H52C), C58(H58A,
 H58B,H58C), C51(H51A,H51B,H51C), C26(H26A,H26B,H26C), C23(H23A,H23B,H23C),
 C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.65901(17) 0.41453(10) 0.17157(10) 0.0316(4) Uani 1 1 d . . . . .
Si2 Si 0.24375(18) 1.00978(10) 0.17209(10) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.8803(5) 0.5840(3) 0.4010(3) 0.0297(11) Uani 1 1 d . . . . .
H1 H 0.919600 0.542572 0.442811 0.036 Uiso 1 1 calc R U . . .
N3 N 0.3770(5) 0.5596(3) 0.3995(3) 0.0334(12) Uani 1 1 d . . . . .
H3 H 0.428725 0.545624 0.438972 0.040 Uiso 1 1 calc R U . . .
N2 N 0.9325(5) 0.3930(3) 0.4799(3) 0.0309(11) Uani 1 1 d . . . . .
N4 N 0.5107(5) 0.6421(3) 0.4697(3) 0.0325(12) Uani 1 1 d . . . . .
C13 C 0.7853(6) 0.2475(4) 0.4004(3) 0.0324(14) Uani 1 1 d . . . . .
H13 H 0.736333 0.283109 0.354885 0.039 Uiso 1 1 calc R U . . .
C46 C 0.5889(6) 0.7645(3) 0.4866(3) 0.0313(14) Uani 1 1 d . . . . .
C3 C 0.8088(5) 0.7201(3) 0.3068(3) 0.0270(13) Uani 1 1 d . . . . .
C17 C 0.9215(6) 0.2386(3) 0.5028(3) 0.0286(13) Uani 1 1 d . . . . .
C37 C 0.2590(6) 0.6413(3) 0.2916(3) 0.0296(13) Uani 1 1 d . . . . .
C39 C 0.3757(6) 0.7286(4) 0.3546(3) 0.0323(14) Uani 1 1 d . . . . .
C10 C 0.7990(6) 0.4692(4) 0.3633(3) 0.0304(13) Uani 1 1 d . . . . .
C18 C 0.9713(6) 0.3032(3) 0.5285(3) 0.0278(13) Uani 1 1 d . . . . .
C12 C 0.8491(6) 0.2911(3) 0.4375(3) 0.0305(13) Uani 1 1 d . . . . .
C9 C 0.8077(6) 0.5617(3) 0.3542(3) 0.0294(13) Uani 1 1 d . . . . .
C47 C 0.5910(6) 0.6630(3) 0.5137(3) 0.0273(13) Uani 1 1 d . . . . .
C30 C 0.3378(6) 0.3981(4) 0.4210(4) 0.0355(15) Uani 1 1 d . . . . .
H30 H 0.289356 0.367475 0.398713 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5033(6) 0.8035(3) 0.4240(3) 0.0315(14) Uani 1 1 d . . . . .
C31 C 0.3240(6) 0.4944(3) 0.3824(3) 0.0296(13) Uani 1 1 d . . . . .
C11 C 0.8581(6) 0.3887(4) 0.4244(3) 0.0304(13) Uani 1 1 d . . . . .
C33 C 0.1703(6) 0.5140(4) 0.2729(4) 0.0348(14) Uani 1 1 d . . . . .
H33 H 0.159253 0.449487 0.290130 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6579(6) 0.8192(3) 0.5102(3) 0.0341(14) Uani 1 1 d . . . . .
H45 H 0.719016 0.791542 0.551718 0.041 Uiso 1 1 calc R U . . .
C32 C 0.2484(6) 0.5455(3) 0.3139(4) 0.0331(14) Uani 1 1 d . . . . .
C34 C 0.1093(6) 0.5794(4) 0.2064(4) 0.0361(15) Uani 1 1 d . . . . .
H34 H 0.057867 0.559384 0.177111 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3255(6) 0.8193(4) 0.2974(4) 0.0325(14) Uani 1 1 d . . . . .
C16 C 0.9323(6) 0.1405(4) 0.5337(4) 0.0358(15) Uani 1 1 d . . . . .
H16 H 0.983359 0.104514 0.578298 0.043 Uiso 1 1 calc R U . . .
C19 C 0.7380(6) 0.4572(3) 0.3031(4) 0.0304(14) Uani 1 1 d . . . . .
C42 C 0.4797(6) 0.9000(4) 0.3863(4) 0.0363(15) Uani 1 1 d . . . . .
H42 H 0.418613 0.927842 0.344756 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3404(6) 0.6493(3) 0.3480(3) 0.0309(14) Uani 1 1 d . . . . .
C8 C 0.7596(6) 0.6484(4) 0.2926(3) 0.0330(14) Uani 1 1 d . . . . .
C36 C 0.1962(6) 0.7058(4) 0.2241(4) 0.0368(15) Uani 1 1 d . . . . .
H36 H 0.204146 0.770626 0.207198 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8848(6) 0.6789(3) 0.3752(3) 0.0281(13) Uani 1 1 d . . . . .
C7 C 0.6806(6) 0.6708(4) 0.2285(3) 0.0345(14) Uani 1 1 d . . . . .
H7 H 0.643299 0.623296 0.219947 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8674(6) 0.0978(4) 0.4978(4) 0.0353(14) Uani 1 1 d . . . . .
H15 H 0.871902 0.031647 0.518291 0.042 Uiso 1 1 calc R U . . .
C14 C 0.7957(6) 0.1509(4) 0.4321(4) 0.0397(16) Uani 1 1 d . . . . .
H14 H 0.752315 0.120331 0.407868 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7827(6) 0.8133(4) 0.2551(3) 0.0355(14) Uani 1 1 d . . . . .
H4 H 0.815420 0.861705 0.264324 0.043 Uiso 1 1 calc R U . . .
C1 C 0.9490(6) 0.7269(4) 0.4071(4) 0.0333(14) Uani 1 1 d . . . . .
H1A H 0.936419 0.792738 0.380002 0.040 Uiso 1 1 calc R U . . .
C44 C 0.6359(6) 0.9149(4) 0.4718(4) 0.0399(15) Uani 1 1 d . . . . .
H44 H 0.681349 0.953869 0.487261 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8232(6) 0.3309(4) 0.1552(4) 0.0366(15) Uani 1 1 d . . . . .
H27 H 0.799469 0.267530 0.196123 0.044 Uiso 1 1 calc R U . . .
C20 C 0.6972(6) 0.4448(3) 0.2507(4) 0.0325(14) Uani 1 1 d . . . . .
C49 C 0.2864(6) 0.8937(4) 0.2502(4) 0.0332(14) Uani 1 1 d . . . . .
C40 C 0.4570(6) 0.7247(4) 0.4136(4) 0.0350(15) Uani 1 1 d . . . . .
C21 C 0.4728(6) 0.3583(4) 0.2058(3) 0.0358(15) Uani 1 1 d . . . . .
H21 H 0.394433 0.403627 0.219564 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5472(7) 0.9546(4) 0.4105(4) 0.0407(16) Uani 1 1 d . . . . .
H43 H 0.532673 1.020553 0.384708 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6405(6) 0.5243(4) 0.0804(4) 0.0361(14) Uani 1 1 d . . . . .
H24 H 0.631289 0.504873 0.037182 0.043 Uiso 1 1 calc R U . . .
C6 C 0.6584(6) 0.7630(4) 0.1784(4) 0.0380(15) Uani 1 1 d . . . . .
H6 H 0.606949 0.778756 0.134071 0.046 Uiso 1 1 calc R U . . .
C50 C 0.1566(6) 0.9914(4) 0.0958(3) 0.0365(15) Uani 1 1 d . . . . .
H50 H 0.078660 0.945076 0.125627 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4942(6) 0.5865(4) 0.0898(4) 0.0426(16) Uani 1 1 d . . . . .
H25A H 0.404216 0.552941 0.098969 0.064 Uiso 1 1 calc R U . . .
H25B H 0.491287 0.643669 0.041309 0.064 Uiso 1 1 calc R U . . .
H25C H 0.493777 0.602549 0.134946 0.064 Uiso 1 1 calc R U . . .
C35 C 0.1232(6) 0.6746(4) 0.1825(4) 0.0364(15) Uani 1 1 d . . . . .
H35 H 0.081549 0.718488 0.136787 0.044 Uiso 1 1 calc R U . . .
C53 C 0.4312(6) 1.0624(3) 0.1250(3) 0.0342(14) Uani 1 1 d . . . . .
H53 H 0.490132 1.021809 0.098346 0.041 Uiso 1 1 calc R U . . .
C57 C 0.1538(7) 1.1000(4) 0.2814(4) 0.0420(16) Uani 1 1 d . . . . .
H57A H 0.183716 1.040752 0.323472 0.063 Uiso 1 1 calc R U . . .
H57B H 0.070431 1.133865 0.303892 0.063 Uiso 1 1 calc R U . . .
H57C H 0.241874 1.137705 0.257931 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9802(6) 0.3484(4) 0.1671(4) 0.0455(17) Uani 1 1 d . . . . .
H29A H 1.058579 0.301693 0.158374 0.068 Uiso 1 1 calc R U . . .
H29B H 0.974431 0.343880 0.221360 0.068 Uiso 1 1 calc R U . . .
H29C H 1.007023 0.410858 0.129254 0.068 Uiso 1 1 calc R U . . .
C56 C 0.0998(6) 1.0811(4) 0.2175(4) 0.0383(15) Uani 1 1 d . . . . .
H56 H 0.081665 1.143226 0.173526 0.046 Uiso 1 1 calc R U . . .
C55 C 0.4157(7) 1.1602(4) 0.0584(4) 0.0474(17) Uani 1 1 d . . . . .
H55A H 0.369881 1.156966 0.016271 0.071 Uiso 1 1 calc R U . . .
H55B H 0.517183 1.183680 0.036664 0.071 Uiso 1 1 calc R U . . .
H55C H 0.350063 1.202376 0.079821 0.071 Uiso 1 1 calc R U . . .
C22 C 0.4743(6) 0.2682(4) 0.2817(4) 0.0465(17) Uani 1 1 d . . . . .
H22A H 0.553503 0.222273 0.272066 0.070 Uiso 1 1 calc R U . . .
H22B H 0.374072 0.242903 0.296583 0.070 Uiso 1 1 calc R U . . .
H22C H 0.496311 0.281864 0.324812 0.070 Uiso 1 1 calc R U . . .
C54 C 0.5358(6) 1.0637(4) 0.1810(4) 0.0390(15) Uani 1 1 d . . . . .
H54A H 0.487563 1.106163 0.206329 0.059 Uiso 1 1 calc R U . . .
H54B H 0.634909 1.085010 0.150386 0.059 Uiso 1 1 calc R U . . .
H54C H 0.551261 1.000705 0.221812 0.059 Uiso 1 1 calc R U . . .
C52 C 0.2778(7) 0.9482(4) 0.0476(4) 0.0491(17) Uani 1 1 d . . . . .
H52A H 0.351168 0.993972 0.013510 0.074 Uiso 1 1 calc R U . . .
H52B H 0.227727 0.930081 0.014633 0.074 Uiso 1 1 calc R U . . .
H52C H 0.331963 0.893034 0.083882 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7099(6) 0.8345(4) 0.1910(4) 0.0385(15) Uani 1 1 d . . . . .
H5 H 0.694095 0.897593 0.155135 0.046 Uiso 1 1 calc R U . . .
C58 C -0.0556(6) 1.0386(4) 0.2482(4) 0.0460(17) Uani 1 1 d . . . . .
H58A H -0.095487 1.035735 0.204138 0.069 Uiso 1 1 calc R U . . .
H58B H -0.127992 1.077391 0.270673 0.069 Uiso 1 1 calc R U . . .
H58C H -0.042359 0.975491 0.289197 0.069 Uiso 1 1 calc R U . . .
C51 C 0.0723(7) 1.0805(4) 0.0395(4) 0.0475(17) Uani 1 1 d . . . . .
H51A H -0.009272 1.104796 0.070943 0.071 Uiso 1 1 calc R U . . .
H51B H 0.027561 1.065156 0.003054 0.071 Uiso 1 1 calc R U . . .
H51C H 0.145194 1.127701 0.009037 0.071 Uiso 1 1 calc R U . . .
C26 C 0.7816(6) 0.5810(4) 0.0516(4) 0.0430(16) Uani 1 1 d . . . . .
H26A H 0.793183 0.603450 0.091526 0.065 Uiso 1 1 calc R U . . .
H26B H 0.768116 0.634410 0.001484 0.065 Uiso 1 1 calc R U . . .
H26C H 0.873409 0.541416 0.043398 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4163(7) 0.3414(4) 0.1415(4) 0.0507(18) Uani 1 1 d . . . . .
H23A H 0.412562 0.399787 0.094156 0.076 Uiso 1 1 calc R U . . .
H23B H 0.313632 0.319295 0.161009 0.076 Uiso 1 1 calc R U . . .
H23C H 0.486497 0.294384 0.128133 0.076 Uiso 1 1 calc R U . . .
C28 C 0.8369(7) 0.3256(4) 0.0738(4) 0.0536(19) Uani 1 1 d . . . . .
H28A H 0.860320 0.386462 0.031453 0.080 Uiso 1 1 calc R U . . .
H28B H 0.739939 0.308739 0.068436 0.080 Uiso 1 1 calc R U . . .
H28C H 0.919234 0.278414 0.069656 0.080 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C27 1.887(5) . ?
Si1 C20 1.841(6) . ?
Si1 C21 1.881(5) . ?
Si1 C24 1.873(6) . ?
Si2 C49 1.849(6) . ?
Si2 C50 1.895(6) . ?
Si2 C53 1.876(5) . ?
Si2 C56 1.891(6) . ?
N1 H1 0.8800 . ?
N1 C9 1.367(6) . ?
N1 C2 1.378(6) . ?
N3 H3 0.8800 . ?
N3 C31 1.372(6) . ?
N3 C38 1.374(6) . ?
N2 C18 1.365(6) . ?
N2 C11 1.367(7) . ?
N4 C47 1.356(6) . ?
N4 C40 1.378(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.401(7) . ?
C13 C14 1.386(7) . ?
C46 C47 1.468(7) . ?
C46 C41 1.393(7) . ?
C46 C45 1.386(7) . ?
C3 C8 1.416(7) . ?
C3 C2 1.426(7) . ?
C3 C4 1.400(7) . ?
C17 C18 1.452(7) . ?
C17 C12 1.378(7) . ?
C17 C16 1.408(7) . ?
C37 C32 1.409(7) . ?
C37 C38 1.450(7) . ?
C37 C36 1.406(8) . ?
C39 C48 1.455(8) . ?
C39 C38 1.401(7) . ?
C39 C40 1.413(8) . ?
C10 C9 1.415(7) . ?
C10 C11 1.422(7) . ?
C10 C19 1.435(8) . ?
C18 C1 1.393(7) 2_766 ?
C12 C11 1.474(7) . ?
C9 C8 1.445(7) . ?
C47 C30 1.401(7) 2_666 ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C41 C42 1.392(7) . ?
C41 C40 1.471(7) . ?
C31 C32 1.435(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.402(8) . ?
C33 C34 1.390(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.380(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(7) . ?
C48 C49 1.189(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(7) . ?
C19 C20 1.208(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(7) . ?
C8 C7 1.401(8) . ?
C36 H36 0.9500 . ?
C36 C35 1.376(7) . ?
C2 C1 1.383(7) . ?
C7 H7 0.9500 . ?
C7 C6 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.370(8) . ?
C1 H1A 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.393(8) . ?
C27 H27 1.0000 . ?
C27 C29 1.546(7) . ?
C27 C28 1.543(9) . ?
C21 H21 1.0000 . ?
C21 C22 1.539(7) . ?
C21 C23 1.525(8) . ?
C43 H43 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.537(7) . ?
C24 C26 1.540(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.408(7) . ?
C50 H50 1.0000 . ?
C50 C52 1.536(8) . ?
C50 C51 1.551(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C35 H35 0.9500 . ?
C53 H53 1.0000 . ?
C53 C55 1.538(7) . ?
C53 C54 1.542(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 C56 1.526(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C56 H56 1.0000 . ?
C56 C58 1.539(7) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C5 H5 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Si1 C27 107.3(3) . . ?
C20 Si1 C21 108.1(3) . . ?
C20 Si1 C24 108.7(2) . . ?
C21 Si1 C27 111.0(2) . . ?
C24 Si1 C27 112.4(3) . . ?
C24 Si1 C21 109.3(2) . . ?
C49 Si2 C50 107.6(2) . . ?
C49 Si2 C53 107.0(2) . . ?
C49 Si2 C56 109.2(3) . . ?
C53 Si2 C50 109.5(3) . . ?
C53 Si2 C56 114.2(2) . . ?
C56 Si2 C50 109.1(3) . . ?
C9 N1 H1 123.9 . . ?
C9 N1 C2 112.2(4) . . ?
C2 N1 H1 123.9 . . ?
C31 N3 H3 123.8 . . ?
C31 N3 C38 112.4(5) . . ?
C38 N3 H3 123.8 . . ?
C18 N2 C11 106.6(4) . . ?
C47 N4 C40 108.0(4) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C14 C13 C12 117.9(5) . . ?
C41 C46 C47 106.2(5) . . ?
C45 C46 C47 132.0(5) . . ?
C45 C46 C41 121.7(5) . . ?
C8 C3 C2 108.9(5) . . ?
C4 C3 C8 119.8(5) . . ?
C4 C3 C2 131.3(5) . . ?
C12 C17 C18 107.3(4) . . ?
C12 C17 C16 120.8(5) . . ?
C16 C17 C18 131.9(5) . . ?
C32 C37 C38 107.1(5) . . ?
C36 C37 C32 118.6(5) . . ?
C36 C37 C38 134.3(5) . . ?
C38 C39 C48 117.7(5) . . ?
C38 C39 C40 123.4(5) . . ?
C40 C39 C48 118.9(5) . . ?
C9 C10 C11 124.0(5) . . ?
C9 C10 C19 117.3(5) . . ?
C11 C10 C19 118.5(5) . . ?
N2 C18 C17 110.4(5) . . ?
N2 C18 C1 127.2(5) . 2_766 ?
C1 C18 C17 122.3(5) 2_766 . ?
C13 C12 C11 134.6(5) . . ?
C17 C12 C13 120.5(5) . . ?
C17 C12 C11 104.9(5) . . ?
N1 C9 C10 123.7(5) . . ?
N1 C9 C8 107.0(4) . . ?
C10 C9 C8 129.0(5) . . ?
N4 C47 C46 110.2(5) . . ?
N4 C47 C30 128.4(5) . 2_666 ?
C30 C47 C46 121.3(5) 2_666 . ?
C47 C30 H30 113.6 2_666 . ?
C31 C30 C47 132.8(5) . 2_666 ?
C31 C30 H30 113.6 . . ?
C46 C41 C40 106.1(5) . . ?
C42 C41 C46 119.5(5) . . ?
C42 C41 C40 134.4(6) . . ?
N3 C31 C30 129.0(5) . . ?
N3 C31 C32 106.2(4) . . ?
C30 C31 C32 124.8(5) . . ?
N2 C11 C10 123.1(5) . . ?
N2 C11 C12 110.8(5) . . ?
C10 C11 C12 126.1(5) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C34 C33 C32 118.5(5) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 C46 118.4(5) . . ?
C44 C45 H45 120.8 . . ?
C37 C32 C31 108.2(5) . . ?
C33 C32 C37 121.5(5) . . ?
C33 C32 C31 130.3(5) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(5) . . ?
C35 C34 H34 119.9 . . ?
C49 C48 C39 179.1(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.6 . . ?
C20 C19 C10 175.3(6) . . ?
C41 C42 H42 120.7 . . ?
C43 C42 C41 118.6(6) . . ?
C43 C42 H42 120.7 . . ?
N3 C38 C37 106.1(4) . . ?
N3 C38 C39 123.6(5) . . ?
C39 C38 C37 130.2(5) . . ?
C3 C8 C9 106.1(5) . . ?
C7 C8 C3 120.2(5) . . ?
C7 C8 C9 133.7(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.8(5) . . ?
C35 C36 H36 120.1 . . ?
N1 C2 C3 105.8(4) . . ?
N1 C2 C1 128.5(5) . . ?
C1 C2 C3 125.7(5) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.8 . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(5) . . ?
C15 C14 H14 119.0 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C18 C1 H1A 113.9 2_766 . ?
C2 C1 C18 132.2(5) . 2_766 ?
C2 C1 H1A 113.9 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C43 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
Si1 C27 H27 106.4 . . ?
C29 C27 Si1 114.6(4) . . ?
C29 C27 H27 106.4 . . ?
C28 C27 Si1 112.7(4) . . ?
C28 C27 H27 106.4 . . ?
C28 C27 C29 109.7(5) . . ?
C19 C20 Si1 172.0(5) . . ?
C48 C49 Si2 174.8(5) . . ?
N4 C40 C39 123.0(5) . . ?
N4 C40 C41 109.5(5) . . ?
C39 C40 C41 127.5(5) . . ?
Si1 C21 H21 106.3 . . ?
C22 C21 Si1 113.6(4) . . ?
C22 C21 H21 106.3 . . ?
C23 C21 Si1 113.6(4) . . ?
C23 C21 H21 106.3 . . ?
C23 C21 C22 110.2(5) . . ?
C42 C43 C44 121.4(5) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
Si1 C24 H24 106.6 . . ?
C25 C24 Si1 112.6(4) . . ?
C25 C24 H24 106.6 . . ?
C25 C24 C26 110.3(4) . . ?
C26 C24 Si1 113.7(4) . . ?
C26 C24 H24 106.6 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(6) . . ?
C5 C6 H6 119.2 . . ?
Si2 C50 H50 107.0 . . ?
C52 C50 Si2 110.8(4) . . ?
C52 C50 H50 107.0 . . ?
C52 C50 C51 110.4(5) . . ?
C51 C50 Si2 114.1(4) . . ?
C51 C50 H50 107.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
Si2 C53 H53 105.3 . . ?
C55 C53 Si2 113.6(4) . . ?
C55 C53 H53 105.3 . . ?
C55 C53 C54 109.0(4) . . ?
C54 C53 Si2 117.2(4) . . ?
C54 C53 H53 105.3 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C56 H56 106.4 . . ?
C57 C56 Si2 114.9(4) . . ?
C57 C56 H56 106.4 . . ?
C57 C56 C58 110.8(5) . . ?
C58 C56 Si2 111.4(4) . . ?
C58 C56 H56 106.4 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C9 C8 C3 0.2(6) . . . . ?
N1 C9 C8 C7 -179.6(6) . . . . ?
N1 C2 C1 C18 1.4(10) . . . 2_766 ?
N3 C31 C32 C37 0.1(6) . . . . ?
N3 C31 C32 C33 -178.0(5) . . . . ?
C13 C12 C11 N2 178.8(6) . . . . ?
C13 C12 C11 C10 -1.2(10) . . . . ?
C46 C41 C42 C43 2.3(8) . . . . ?
C46 C41 C40 N4 1.5(6) . . . . ?
C46 C41 C40 C39 -176.2(5) . . . . ?
C46 C45 C44 C43 -0.6(9) . . . . ?
C3 C8 C7 C6 2.7(8) . . . . ?
C3 C2 C1 C18 -178.4(6) . . . 2_766 ?
C3 C4 C5 C6 1.5(9) . . . . ?
C17 C12 C11 N2 -0.1(6) . . . . ?
C17 C12 C11 C10 179.9(5) . . . . ?
C17 C16 C15 C14 1.1(8) . . . . ?
C37 C36 C35 C34 0.4(9) . . . . ?
C10 C9 C8 C3 -173.9(5) . . . . ?
C10 C9 C8 C7 6.3(11) . . . . ?
C18 N2 C11 C10 179.6(5) . . . . ?
C18 N2 C11 C12 -0.4(6) . . . . ?
C18 C17 C12 C13 -178.6(5) . . . . ?
C18 C17 C12 C11 0.5(6) . . . . ?
C18 C17 C16 C15 177.1(5) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C12 C17 C18 N2 -0.8(6) . . . . ?
C12 C17 C18 C1 -179.1(5) . . . 2_766 ?
C12 C17 C16 C15 -0.7(8) . . . . ?
C9 N1 C2 C3 0.2(6) . . . . ?
C9 N1 C2 C1 -179.6(5) . . . . ?
C9 C10 C11 N2 -1.4(9) . . . . ?
C9 C10 C11 C12 178.6(5) . . . . ?
C9 C8 C7 C6 -177.5(6) . . . . ?
C47 N4 C40 C39 176.3(5) . . . . ?
C47 N4 C40 C41 -1.5(6) . . . . ?
C47 C46 C41 C42 179.4(5) . . . . ?
C47 C46 C41 C40 -0.8(6) . . . . ?
C47 C46 C45 C44 179.0(6) . . . . ?
C47 C30 C31 N3 -1.3(10) 2_666 . . . ?
C47 C30 C31 C32 178.3(6) 2_666 . . . ?
C30 C31 C32 C37 -179.5(5) . . . . ?
C30 C31 C32 C33 2.3(10) . . . . ?
C41 C46 C47 N4 0.0(6) . . . . ?
C41 C46 C47 C30 -177.1(5) . . . 2_666 ?
C41 C46 C45 C44 2.3(8) . . . . ?
C41 C42 C43 C44 -0.7(9) . . . . ?
C31 N3 C38 C37 -1.2(6) . . . . ?
C31 N3 C38 C39 177.2(5) . . . . ?
C11 N2 C18 C17 0.7(6) . . . . ?
C11 N2 C18 C1 178.9(5) . . . 2_766 ?
C11 C10 C9 N1 3.2(9) . . . . ?
C11 C10 C9 C8 176.4(5) . . . . ?
C33 C34 C35 C36 -0.4(9) . . . . ?
C45 C46 C47 N4 -177.1(6) . . . . ?
C45 C46 C47 C30 5.8(9) . . . 2_666 ?
C45 C46 C41 C42 -3.2(8) . . . . ?
C45 C46 C41 C40 176.6(5) . . . . ?
C45 C44 C43 C42 -0.2(9) . . . . ?
C32 C37 C38 N3 1.2(6) . . . . ?
C32 C37 C38 C39 -177.0(6) . . . . ?
C32 C37 C36 C35 1.5(8) . . . . ?
C32 C33 C34 C35 -1.4(8) . . . . ?
C34 C33 C32 C37 3.3(8) . . . . ?
C34 C33 C32 C31 -178.8(5) . . . . ?
C48 C39 C38 N3 -178.0(5) . . . . ?
C48 C39 C38 C37 0.0(9) . . . . ?
C48 C39 C40 N4 -179.2(5) . . . . ?
C48 C39 C40 C41 -1.8(9) . . . . ?
C16 C17 C18 N2 -178.8(6) . . . . ?
C16 C17 C18 C1 2.9(9) . . . 2_766 ?
C16 C17 C12 C13 -0.2(8) . . . . ?
C16 C17 C12 C11 178.8(5) . . . . ?
C16 C15 C14 C13 -0.5(9) . . . . ?
C19 C10 C9 N1 -171.4(5) . . . . ?
C19 C10 C9 C8 1.7(9) . . . . ?
C19 C10 C11 N2 173.2(5) . . . . ?
C19 C10 C11 C12 -6.8(8) . . . . ?
C42 C41 C40 N4 -178.8(6) . . . . ?
C42 C41 C40 C39 3.5(10) . . . . ?
C38 N3 C31 C30 -179.6(5) . . . . ?
C38 N3 C31 C32 0.7(6) . . . . ?
C38 C37 C32 C31 -0.9(6) . . . . ?
C38 C37 C32 C33 177.5(5) . . . . ?
C38 C37 C36 C35 -179.6(6) . . . . ?
C38 C39 C40 N4 0.7(9) . . . . ?
C38 C39 C40 C41 178.1(5) . . . . ?
C8 C3 C2 N1 0.0(6) . . . . ?
C8 C3 C2 C1 179.8(5) . . . . ?
C8 C3 C4 C5 -0.1(8) . . . . ?
C8 C7 C6 C5 -1.4(9) . . . . ?
C36 C37 C32 C31 178.3(5) . . . . ?
C36 C37 C32 C33 -3.3(8) . . . . ?
C36 C37 C38 N3 -177.8(6) . . . . ?
C36 C37 C38 C39 4.0(10) . . . . ?
C2 N1 C9 C10 174.2(5) . . . . ?
C2 N1 C9 C8 -0.2(6) . . . . ?
C2 C3 C8 C9 -0.1(6) . . . . ?
C2 C3 C8 C7 179.7(5) . . . . ?
C2 C3 C4 C5 177.7(5) . . . . ?
C7 C6 C5 C4 -0.7(9) . . . . ?
C14 C13 C12 C17 0.9(8) . . . . ?
C14 C13 C12 C11 -177.9(6) . . . . ?
C4 C3 C8 C9 178.1(5) . . . . ?
C4 C3 C8 C7 -2.0(8) . . . . ?
C4 C3 C2 N1 -178.0(5) . . . . ?
C4 C3 C2 C1 1.8(10) . . . . ?
C27 Si1 C21 C22 56.7(5) . . . . ?
C27 Si1 C21 C23 -70.4(5) . . . . ?
C27 Si1 C24 C25 172.0(4) . . . . ?
C27 Si1 C24 C26 -61.7(5) . . . . ?
C20 Si1 C27 C29 -33.8(5) . . . . ?
C20 Si1 C27 C28 -160.2(4) . . . . ?
C20 Si1 C21 C22 -60.7(5) . . . . ?
C20 Si1 C21 C23 172.2(4) . . . . ?
C20 Si1 C24 C25 -69.5(4) . . . . ?
C20 Si1 C24 C26 56.9(5) . . . . ?
C49 Si2 C50 C52 -71.1(4) . . . . ?
C49 Si2 C50 C51 163.5(4) . . . . ?
C49 Si2 C53 C55 -179.7(4) . . . . ?
C49 Si2 C53 C54 -51.2(5) . . . . ?
C49 Si2 C56 C57 61.7(4) . . . . ?
C49 Si2 C56 C58 -65.4(5) . . . . ?
C40 N4 C47 C46 0.9(6) . . . . ?
C40 N4 C47 C30 177.7(5) . . . 2_666 ?
C40 C39 C38 N3 2.1(9) . . . . ?
C40 C39 C38 C37 -179.9(5) . . . . ?
C40 C41 C42 C43 -177.4(6) . . . . ?
C21 Si1 C27 C29 -151.7(4) . . . . ?
C21 Si1 C27 C28 81.9(4) . . . . ?
C21 Si1 C24 C25 48.3(5) . . . . ?
C21 Si1 C24 C26 174.6(4) . . . . ?
C24 Si1 C27 C29 85.5(5) . . . . ?
C24 Si1 C27 C28 -40.9(5) . . . . ?
C24 Si1 C21 C22 -178.8(4) . . . . ?
C24 Si1 C21 C23 54.1(5) . . . . ?
C50 Si2 C53 C55 63.9(5) . . . . ?
C50 Si2 C53 C54 -167.5(4) . . . . ?
C50 Si2 C56 C57 179.0(4) . . . . ?
C50 Si2 C56 C58 52.0(5) . . . . ?
C53 Si2 C50 C52 44.9(4) . . . . ?
C53 Si2 C50 C51 -80.6(5) . . . . ?
C53 Si2 C56 C57 -58.1(5) . . . . ?
C53 Si2 C56 C58 174.8(4) . . . . ?
C56 Si2 C50 C52 170.5(4) . . . . ?
C56 Si2 C50 C51 45.1(5) . . . . ?
C56 Si2 C53 C55 -58.7(5) . . . . ?
C56 Si2 C53 C54 69.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2099222'
loop_
_audit_author_name
_audit_author_address
'Shouhei Katao'
;Nara Institute of Science and Technology (NAIST)
Japan
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2021-06-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-bis(triisopropylsilyl)ethynyl-zinc-tetrabenzoporphyrin
_chemical_formula_moiety         'C58 H60 N4 Si2 Zn'
_chemical_formula_sum            'C58 H60 N4 Si2 Zn'
_chemical_formula_weight         934.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9207(2)
_cell_length_b                   15.7074(3)
_cell_length_c                   19.0205(4)
_cell_angle_alpha                101.5873(7)
_cell_angle_beta                 108.2265(7)
_cell_angle_gamma                97.6339(7)
_cell_volume                     3511.50(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    44534
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.845
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61191
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.936
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14214
_reflns_number_total             16079
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.437
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         16079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²+2.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1127
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C60)=Sof(H68)=Sof(C67)=Sof(N5A)=Sof(C66A)=Sof(C59A)=Sof(C61A)=Sof(C65A)=
 Sof(H65A)=Sof(C77A)=Sof(C62A)=Sof(H62A)=Sof(C64A)=Sof(H64A)=Sof(C78A)=
 Sof(C63A)=Sof(H63A)=Sof(Si3A)=Sof(C85A)=Sof(H85A)=Sof(C82A)=Sof(H82A)=
 Sof(C79A)=Sof(H79A)=Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C86A)=
 Sof(H86D)=Sof(H86E)=Sof(H86F)=Sof(C84A)=Sof(H84D)=Sof(H84E)=Sof(H84F)=
 Sof(C83A)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=Sof(C81A)=Sof(H81D)=Sof(H81E)=Sof(H81F)=1-FVAR(1)
 Sof(Si3)=Sof(N5)=Sof(H68A)=Sof(C59)=Sof(C66)=Sof(C61)=Sof(C65)=Sof(H65)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C85)=Sof(H85)=Sof(C62)=Sof(H62)=
 Sof(C63)=Sof(H63)=Sof(C78)=Sof(C82)=Sof(H82)=Sof(C64)=Sof(H64)=Sof(C84)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C86)=
 Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C79)=Sof(H79)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C77)=Sof(C67A)=Sof(C60A)=
 FVAR(1)
 Sof(H45A)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(2)
 Sof(H45)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(2)
3.a Ternary CH refined with riding coordinates:
 C50(H50), C56(H56), C53(H53), C42(H42), C39(H39), C45(H45), C45(H45A),
 C85(H85), C82(H82), C79(H79), C85A(H85A), C82A(H82A), C79A(H79A)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C10(H10), C34(H34), C68(H68), C68(H68A), C15(H15), C4(H4), C13(H13),
  C5(H5), C6(H6), C7(H7), C31(H31), C33(H33), C14(H14), C28(H28), C32(H32),
 C71(H71), C25(H25), C24(H24), C22(H22), C65(H65), C74(H74), C72(H72), C23(H23),
  C73(H73), C62(H62), C63(H63), C64(H64), C65A(H65A), C62A(H62A), C64A(H64A),
 C63A(H63A)
3.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C51(H51A,H51B,H51C), C55(H55A,H55B,
 H55C), C44(H44A,H44B,H44C), C41(H41A,H41B,H41C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C87(H87A,H87B,H87C), C46(H46A,H46B,H46C), C43(H43A,H43B,H43C),
 C40(H40A,H40B,H40C), C84(H84A,H84B,H84C), C47(H47A,H47B,H47C), C80(H80A,H80B,
 H80C), C86(H86A,H86B,H86C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C87A(H87D,H87E,H87F), C86A(H86D,H86E,H86F), C84A(H84D,H84E,H84F), C83A(H83D,
 H83E,H83F), C80A(H80D,H80E,H80F), C81A(H81D,H81E,H81F), C47A(H47D,H47E,H47F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn1 Zn 0.500000 0.500000 0.500000 0.01120(6) Uani 1 2 d S . P . .
Zn2 Zn 0.72358(2) 0.38623(2) 0.48560(2) 0.01770(6) Uani 1 1 d . . . . .
Si3 Si 0.28322(8) 0.10943(5) 0.66448(5) 0.0150(2) Uani 0.5084(15) 1 d . . P A 1
Si1 Si 0.25758(4) 0.13936(3) 0.08594(2) 0.01898(10) Uani 1 1 d . . . . .
Si2 Si 1.20812(4) 0.63504(3) 0.87758(3) 0.02286(11) Uani 1 1 d . . . . .
N1 N 0.64141(11) 0.42639(9) 0.38836(7) 0.0169(3) Uani 1 1 d . . . . .
N2 N 0.85030(11) 0.49714(10) 0.52515(8) 0.0183(3) Uani 1 1 d . . . . .
N6 N 0.62778(11) 0.61049(9) 0.53539(8) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.5773(6) 0.4621(4) 0.5963(4) 0.0119(12) Uani 0.5084(15) 1 d . . P A 1
N4 N 0.59183(11) 0.27793(9) 0.44672(7) 0.0176(3) Uani 1 1 d . . . . .
N3 N 0.79714(12) 0.35146(10) 0.58630(8) 0.0199(3) Uani 1 1 d . . . . .
C3 C 0.52697(13) 0.43156(11) 0.26835(9) 0.0172(3) Uani 1 1 d . . . . .
C38 C 0.34248(13) 0.20803(11) 0.18278(9) 0.0185(3) Uani 1 1 d . . . . .
C16 C 1.12872(14) 0.64074(12) 0.63536(9) 0.0227(4) Uani 1 1 d . . . . .
H16 H 1.167325 0.623347 0.679779 0.027 Uiso 1 1 calc R U . . .
C49 C 1.11527(15) 0.56312(13) 0.78296(9) 0.0241(4) Uani 1 1 d . . . . .
C18 C 0.94313(14) 0.51974(12) 0.59070(9) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.54729(13) 0.38092(11) 0.32636(9) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.48582(13) 0.29706(11) 0.32000(8) 0.0163(3) Uani 1 1 d . . . . .
C17 C 1.01931(14) 0.59641(12) 0.58926(9) 0.0204(3) Uani 1 1 d . . . . .
C35 C 0.43024(14) 0.17103(11) 0.37684(9) 0.0185(3) Uani 1 1 d . . . . .
C9 C 0.68511(13) 0.50051(11) 0.37070(9) 0.0173(3) Uani 1 1 d . . . . .
C11 C 0.86088(13) 0.55782(11) 0.48357(9) 0.0182(3) Uani 1 1 d . . . . .
C10 C 0.78478(14) 0.55982(11) 0.41443(9) 0.0188(3) Uani 1 1 d . . . . .
H10 H 0.803260 0.608072 0.394354 0.023 Uiso 1 1 calc R U . . .
C36 C 0.50296(13) 0.25152(11) 0.37855(9) 0.0171(3) Uani 1 1 d . . . . .
C8 C 0.61505(13) 0.50601(11) 0.29653(9) 0.0175(3) Uani 1 1 d . . . . .
C19 C 0.96058(14) 0.47530(12) 0.64960(9) 0.0211(3) Uani 1 1 d . . . . .
C69 C 0.71616(13) 0.62922(11) 0.60283(10) 0.0211(3) Uani 1 1 d . . . . .
C12 C 0.96633(13) 0.62070(12) 0.52222(9) 0.0201(3) Uani 1 1 d . . . . .
C48 C 1.04744(15) 0.52071(12) 0.72167(9) 0.0235(4) Uani 1 1 d . . . . .
C34 C 0.32718(15) 0.11851(11) 0.32542(9) 0.0216(3) Uani 1 1 d . . . . .
H34 H 0.291730 0.131756 0.278206 0.026 Uiso 1 1 calc R U . . .
C37 C 0.40461(13) 0.25019(11) 0.24606(9) 0.0175(3) Uani 1 1 d . . . . .
C60 C 0.5168(4) 0.3770(3) 0.6124(2) 0.0119(11) Uiso 0.4916(15) 1 d . . P A 1
C68 C 0.73289(14) 0.58015(13) 0.65658(10) 0.0240(4) Uani 1 1 d . . . . .
H68 H 0.798017 0.603382 0.700875 0.029 Uiso 0.4916(15) 1 calc R U P A 1
H68A H 0.796890 0.603774 0.701594 0.029 Uiso 0.5084(15) 1 calc R U P A 2
C15 C 1.17911(14) 0.71022(12) 0.61481(10) 0.0244(4) Uani 1 1 d . . . . .
H15 H 1.252888 0.741034 0.645892 0.029 Uiso 1 1 calc R U . . .
C4 C 0.44212(14) 0.42162(12) 0.19783(9) 0.0193(3) Uani 1 1 d . . . . .
H4 H 0.380543 0.372532 0.178282 0.023 Uiso 1 1 calc R U . . .
C30 C 0.47981(15) 0.15061(11) 0.44674(9) 0.0200(3) Uani 1 1 d . . . . .
C21 C 0.92109(16) 0.33965(12) 0.70008(10) 0.0261(4) Uani 1 1 d . . . . .
C67 C 0.6608(3) 0.4935(3) 0.6545(2) 0.0089(10) Uiso 0.4916(15) 1 d . . P A 1
C20 C 0.89555(15) 0.39364(12) 0.64509(9) 0.0217(3) Uani 1 1 d . . . . .
C13 C 1.01671(14) 0.69109(12) 0.50151(10) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.978978 0.707511 0.456354 0.027 Uiso 1 1 calc R U . . .
C5 C 0.45018(14) 0.48481(12) 0.15752(9) 0.0209(3) Uani 1 1 d . . . . .
H5 H 0.393378 0.478510 0.109706 0.025 Uiso 1 1 calc R U . . .
C59 C 0.4144(3) 0.3205(2) 0.5671(2) 0.0095(8) Uiso 0.5084(15) 1 d . . P A 1
C76 C 0.64471(15) 0.67480(10) 0.49770(10) 0.0216(4) Uani 1 1 d . . . . .
C26 C 0.83285(16) 0.26530(12) 0.67276(9) 0.0263(4) Uani 1 1 d . . . . .
C6 C 0.54024(15) 0.55808(12) 0.18550(9) 0.0212(3) Uani 1 1 d . . . . .
H6 H 0.544056 0.600096 0.156288 0.025 Uiso 1 1 calc R U . . .
C7 C 0.62345(14) 0.56941(11) 0.25540(9) 0.0199(3) Uani 1 1 d . . . . .
H7 H 0.684536 0.618874 0.274876 0.024 Uiso 1 1 calc R U . . .
C31 C 0.42934(16) 0.07924(12) 0.46658(10) 0.0249(4) Uani 1 1 d . . . . .
H31 H 0.463218 0.066647 0.514346 0.030 Uiso 1 1 calc R U . . .
C33 C 0.27863(17) 0.04749(12) 0.34485(10) 0.0256(4) Uani 1 1 d . . . . .
H33 H 0.209583 0.011196 0.310085 0.031 Uiso 1 1 calc R U . . .
C29 C 0.58111(14) 0.21685(11) 0.48810(9) 0.0198(3) Uani 1 1 d . . . . .
C14 C 1.12336(15) 0.73636(12) 0.54869(10) 0.0241(4) Uani 1 1 d . . . . .
H14 H 1.159108 0.785258 0.536439 0.029 Uiso 1 1 calc R U . . .
C52 C 1.18701(15) 0.78998(13) 0.82294(10) 0.0258(4) Uani 1 1 d . . . . .
H52A H 1.144130 0.752527 0.771238 0.039 Uiso 1 1 calc R U . . .
H52B H 1.224419 0.846754 0.819596 0.039 Uiso 1 1 calc R U . . .
H52C H 1.136633 0.800892 0.851459 0.039 Uiso 1 1 calc R U . . .
C28 C 0.65711(15) 0.21545(12) 0.55780(9) 0.0222(3) Uani 1 1 d . . . . .
H28 H 0.638572 0.167309 0.577979 0.027 Uiso 1 1 calc R U . . .
C50 C 1.27458(14) 0.74259(13) 0.86455(10) 0.0268(4) Uani 1 1 d . . . . .
H50 H 1.315598 0.782627 0.916986 0.032 Uiso 1 1 calc R U . . .
C66 C 0.6810(5) 0.4440(4) 0.7121(3) 0.0105(10) Uiso 0.5084(15) 1 d . . P A 1
C32 C 0.32893(17) 0.02743(12) 0.41498(10) 0.0272(4) Uani 1 1 d . . . . .
H32 H 0.293677 -0.021964 0.426912 0.033 Uiso 1 1 calc R U . . .
C27 C 0.75669(15) 0.27518(12) 0.60191(9) 0.0217(3) Uani 1 1 d . . . . .
C56 C 1.32213(16) 0.57695(14) 0.92045(10) 0.0315(4) Uani 1 1 d . . . . .
H56 H 1.366870 0.572654 0.885923 0.038 Uiso 1 1 calc R U . . .
C71 C 0.89649(16) 0.75189(15) 0.66728(17) 0.0511(8) Uani 1 1 d . . . . .
H71 H 0.925669 0.730635 0.711285 0.061 Uiso 1 1 calc R U . . .
C53 C 1.11327(15) 0.65979(13) 0.93383(9) 0.0244(4) Uani 1 1 d . . . . .
H53 H 1.048233 0.676871 0.899009 0.029 Uiso 1 1 calc R U . . .
C42 C 0.22221(19) 0.21284(14) 0.01798(11) 0.0332(4) Uani 1 1 d . . . . .
H42 H 0.171804 0.172300 -0.032311 0.040 Uiso 1 1 calc R U . . .
C39 C 0.12305(16) 0.07606(14) 0.08748(13) 0.0367(5) Uani 1 1 d . . . . .
H39 H 0.068590 0.059656 0.033831 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8297(2) 0.19913(13) 0.71173(11) 0.0355(5) Uani 1 1 d . . . . .
H25 H 0.768648 0.149685 0.693119 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5921(4) 0.3718(6) 0.6863(4) 0.0111(11) Uani 0.5084(15) 1 d . . P A 1
C24 C 0.9185(2) 0.20789(14) 0.77856(12) 0.0451(6) Uani 1 1 d . . . . .
H24 H 0.918590 0.163827 0.806242 0.054 Uiso 1 1 calc R U . . .
C22 C 1.01097(19) 0.34687(14) 0.76748(11) 0.0365(5) Uani 1 1 d . . . . .
H22 H 1.072409 0.396021 0.786432 0.044 Uiso 1 1 calc R U . . .
C65 C 0.7696(4) 0.4598(3) 0.7814(3) 0.0172(9) Uani 0.5084(15) 1 d . . P A 1
H65 H 0.828828 0.510419 0.798229 0.021 Uiso 0.5084(15) 1 calc R U P A 1
C74 C 0.8107(2) 0.81351(14) 0.53540(18) 0.0558(8) Uani 1 1 d . . . . .
H74 H 0.783156 0.835073 0.491368 0.067 Uiso 1 1 calc R U . . .
C54 C 1.16655(17) 0.73907(16) 1.00487(11) 0.0363(5) Uani 1 1 d . . . . .
H54A H 1.234082 0.727149 1.039297 0.054 Uiso 1 1 calc R U . . .
H54B H 1.113574 0.747757 1.031610 0.054 Uiso 1 1 calc R U . . .
H54C H 1.185935 0.792812 0.988987 0.054 Uiso 1 1 calc R U . . .
C51 C 1.36071(17) 0.73177(19) 0.82483(12) 0.0423(6) Uani 1 1 d . . . . .
H51A H 1.424947 0.714862 0.858282 0.064 Uiso 1 1 calc R U . . .
H51B H 1.385297 0.788138 0.814339 0.064 Uiso 1 1 calc R U . . .
H51C H 1.326809 0.685426 0.776542 0.064 Uiso 1 1 calc R U . . .
C55 C 1.0660(2) 0.57848(16) 0.95508(13) 0.0432(6) Uani 1 1 d . . . . .
H55A H 1.037235 0.527674 0.909857 0.065 Uiso 1 1 calc R U . . .
H55B H 1.005500 0.590800 0.973686 0.065 Uiso 1 1 calc R U . . .
H55C H 1.125012 0.564669 0.995377 0.065 Uiso 1 1 calc R U . . .
C44 C 0.1573(2) 0.28214(15) 0.03911(13) 0.0379(5) Uani 1 1 d . . . . .
H44A H 0.083342 0.252159 0.035088 0.057 Uiso 1 1 calc R U . . .
H44B H 0.149179 0.320801 0.004044 0.057 Uiso 1 1 calc R U . . .
H44C H 0.197584 0.317974 0.091759 0.057 Uiso 1 1 calc R U . . .
C41 C 0.1322(2) -0.01075(14) 0.11167(12) 0.0397(5) Uani 1 1 d . . . . .
H41A H 0.155798 -0.050840 0.075948 0.060 Uiso 1 1 calc R U . . .
H41B H 0.059437 -0.039058 0.111033 0.060 Uiso 1 1 calc R U . . .
H41C H 0.187062 0.002085 0.163497 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3428(2) 0.06091(16) 0.05397(12) 0.0463(6) Uani 1 1 d . . . . .
H45 H 0.400505 0.102182 0.045070 0.056 Uiso 0.641(6) 1 calc R U P B 1
H45A H 0.340755 0.018127 0.086235 0.056 Uiso 0.359(6) 1 calc R U P B 2
C57 C 1.40374(17) 0.63256(16) 0.99940(11) 0.0389(5) Uani 1 1 d . . . . .
H57A H 1.426603 0.693546 0.996790 0.058 Uiso 1 1 calc R U . . .
H57B H 1.469514 0.606394 1.014269 0.058 Uiso 1 1 calc R U . . .
H57C H 1.367067 0.633164 1.037423 0.058 Uiso 1 1 calc R U . . .
C72 C 0.9532(2) 0.8262(2) 0.6577(3) 0.0791(14) Uani 1 1 d . . . . .
H72 H 1.022226 0.857705 0.696102 0.095 Uiso 1 1 calc R U . . .
C23 C 1.0077(2) 0.28075(15) 0.80544(12) 0.0471(7) Uani 1 1 d . . . . .
H23 H 1.067863 0.285056 0.851074 0.057 Uiso 1 1 calc R U . . .
C58 C 1.2863(2) 0.48258(16) 0.92416(14) 0.0451(6) Uani 1 1 d . . . . .
H58A H 1.242863 0.482489 0.958138 0.068 Uiso 1 1 calc R U . . .
H58B H 1.352461 0.458314 0.944033 0.068 Uiso 1 1 calc R U . . .
H58C H 1.240540 0.445894 0.872713 0.068 Uiso 1 1 calc R U . . .
C87 C 0.3406(7) -0.0520(5) 0.6973(5) 0.0269(15) Uani 0.5084(15) 1 d . . P A 1
H87A H 0.360377 -0.027995 0.752555 0.040 Uiso 0.5084(15) 1 calc R U P A 1
H87B H 0.381730 -0.098661 0.688013 0.040 Uiso 0.5084(15) 1 calc R U P A 1
H87C H 0.260384 -0.077036 0.673990 0.040 Uiso 0.5084(15) 1 calc R U P A 1
C85 C 0.3717(6) 0.0245(4) 0.6608(4) 0.0198(12) Uani 0.5084(15) 1 d . . P A 1
H85 H 0.353482 -0.004237 0.605255 0.024 Uiso 0.5084(15) 1 calc R U P A 1
C73 C 0.9114(3) 0.85610(18) 0.5929(3) 0.0815(14) Uani 1 1 d . . . . .
H73 H 0.953016 0.907512 0.587604 0.098 Uiso 1 1 calc R U . . .
C62 C 0.5931(4) 0.3097(3) 0.7312(3) 0.0149(8) Uani 0.5084(15) 1 d . . P A 1
H62 H 0.534870 0.258461 0.714547 0.018 Uiso 0.5084(15) 1 calc R U P A 1
C46 C 0.2802(3) 0.00045(16) -0.02649(12) 0.0528(7) Uani 1 1 d . . . . .
H46A H 0.326620 -0.039763 -0.040237 0.079 Uiso 1 1 calc R U . . .
H46B H 0.263041 0.036789 -0.063238 0.079 Uiso 1 1 calc R U . . .
H46C H 0.210642 -0.034453 -0.027588 0.079 Uiso 1 1 calc R U . . .
C43 C 0.3208(2) 0.25633(17) 0.00311(13) 0.0433(5) Uani 1 1 d . . . . .
H43A H 0.374932 0.295157 0.051206 0.065 Uiso 1 1 calc R U . . .
H43B H 0.296452 0.291683 -0.033623 0.065 Uiso 1 1 calc R U . . .
H43C H 0.355515 0.210609 -0.017975 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0715(2) 0.1323(2) 0.1373(2) 0.0646(9) Uani 1 1 d . . . . .
H40A H 0.121309 0.148290 0.190940 0.097 Uiso 1 1 calc R U . . .
H40B H -0.000666 0.098104 0.132601 0.097 Uiso 1 1 calc R U . . .
H40C H 0.060769 0.186464 0.120439 0.097 Uiso 1 1 calc R U . . .
C63 C 0.6809(4) 0.3254(3) 0.7998(2) 0.0166(7) Uani 0.5084(15) 1 d . . P A 1
H63 H 0.681456 0.284615 0.830604 0.020 Uiso 0.5084(15) 1 calc R U P A 1
C78 C 0.3365(4) 0.1965(2) 0.62452(19) 0.0150(6) Uani 0.5084(15) 1 d . . P A 1
C82 C 0.2852(4) 0.1666(3) 0.7621(2) 0.0207(7) Uani 0.5084(15) 1 d . . P A 1
H82 H 0.254542 0.221060 0.756358 0.025 Uiso 0.5084(15) 1 calc R U P A 1
C64 C 0.7673(5) 0.3985(4) 0.8246(2) 0.0152(8) Uani 0.5084(15) 1 d . . P A 1
H64 H 0.826169 0.407093 0.871955 0.018 Uiso 0.5084(15) 1 calc R U P A 1
C84 C 0.2096(3) 0.1113(3) 0.7928(2) 0.0278(8) Uani 0.5084(15) 1 d . . P A 1
H84A H 0.133119 0.095021 0.755962 0.042 Uiso 0.5084(15) 1 calc R U P A 1
H84B H 0.210674 0.146580 0.841928 0.042 Uiso 0.5084(15) 1 calc R U P A 1
H84C H 0.236915 0.057304 0.800106 0.042 Uiso 0.5084(15) 1 calc R U P A 1
C47 C 0.4138(3) 0.0191(3) 0.1116(2) 0.0440(11) Uani 0.641(6) 1 d . . P B 1
H47A H 0.366729 -0.031094 0.117787 0.066 Uiso 0.641(6) 1 calc R U P B 1
H47B H 0.449587 0.063378 0.160983 0.066 Uiso 0.641(6) 1 calc R U P B 1
H47C H 0.471156 -0.002055 0.093283 0.066 Uiso 0.641(6) 1 calc R U P B 1
C80 C 0.1179(3) -0.0048(2) 0.5254(2) 0.0252(7) Uani 0.5084(15) 1 d . . P A 1
H80A H 0.144784 0.031014 0.495477 0.038 Uiso 0.5084(15) 1 calc R U P A 1
H80B H 0.038638 -0.031764 0.498177 0.038 Uiso 0.5084(15) 1 calc R U P A 1
H80C H 0.160235 -0.051691 0.532185 0.038 Uiso 0.5084(15) 1 calc R U P A 1
C86 C 0.4984(3) 0.0604(2) 0.6937(2) 0.0232(7) Uani 0.5084(15) 1 d . . P A 1
H86A H 0.518372 0.103754 0.667131 0.035 Uiso 0.5084(15) 1 calc R U P A 1
H86B H 0.536550 0.011136 0.686581 0.035 Uiso 0.5084(15) 1 calc R U P A 1
H86C H 0.521144 0.089151 0.748529 0.035 Uiso 0.5084(15) 1 calc R U P A 1
C79 C 0.1335(3) 0.0549(2) 0.60415(19) 0.0209(7) Uani 0.5084(15) 1 d . . P A 1
H79 H 0.107396 0.014851 0.632709 0.025 Uiso 0.5084(15) 1 calc R U P A 1
C81 C 0.0570(3) 0.1224(3) 0.5968(2) 0.0288(8) Uani 0.5084(15) 1 d . . P A 1
H81A H 0.068086 0.158959 0.647821 0.043 Uiso 0.5084(15) 1 calc R U P A 1
H81B H -0.020902 0.090526 0.572237 0.043 Uiso 0.5084(15) 1 calc R U P A 1
H81C H 0.075239 0.160592 0.565596 0.043 Uiso 0.5084(15) 1 calc R U P A 1
C83 C 0.4039(3) 0.1992(3) 0.8232(2) 0.0282(8) Uani 0.5084(15) 1 d . . P A 1
H83A H 0.436231 0.147871 0.832900 0.042 Uiso 0.5084(15) 1 calc R U P A 1
H83B H 0.399728 0.233920 0.870867 0.042 Uiso 0.5084(15) 1 calc R U P A 1
H83C H 0.450830 0.236558 0.804593 0.042 Uiso 0.5084(15) 1 calc R U P A 1
C77 C 0.3731(4) 0.2522(3) 0.5983(3) 0.0150(9) Uani 0.5084(15) 1 d . . P A 1
N5A N 0.5640(6) 0.4496(5) 0.5955(5) 0.0085(15) Uiso 0.4916(15) 1 d . . P A 2
C67A C 0.6760(4) 0.5107(3) 0.6533(2) 0.0131(11) Uiso 0.5084(15) 1 d . . P A 2
C60A C 0.5432(4) 0.3884(3) 0.6209(2) 0.0097(10) Uiso 0.5084(15) 1 d . . P A 2
C66A C 0.7077(4) 0.4678(3) 0.7154(2) 0.0118(9) Uani 0.4916(15) 1 d . . P A 2
C59A C 0.4450(4) 0.3244(2) 0.5806(2) 0.0114(9) Uiso 0.4916(15) 1 d . . P A 2
C61A C 0.6268(5) 0.3904(5) 0.6959(4) 0.0114(14) Uani 0.4916(15) 1 d . . P A 2
C65A C 0.7998(4) 0.4914(3) 0.7836(3) 0.0153(9) Uani 0.4916(15) 1 d . . P A 2
H65A H 0.854612 0.544156 0.796443 0.018 Uiso 0.4916(15) 1 calc R U P A 2
C77A C 0.4181(4) 0.2548(3) 0.6154(3) 0.0142(9) Uani 0.4916(15) 1 d . . P A 2
C62A C 0.6372(4) 0.3348(3) 0.7456(3) 0.0188(10) Uani 0.4916(15) 1 d . . P A 2
H62A H 0.582866 0.281930 0.733402 0.023 Uiso 0.4916(15) 1 calc R U P A 2
C64A C 0.8083(4) 0.4354(3) 0.8317(2) 0.0172(8) Uani 0.4916(15) 1 d . . P A 2
H64A H 0.869966 0.449689 0.878360 0.021 Uiso 0.4916(15) 1 calc R U P A 2
C78A C 0.3972(4) 0.1985(2) 0.6468(2) 0.0169(7) Uani 0.4916(15) 1 d . . P A 2
C63A C 0.7284(5) 0.3588(4) 0.8128(2) 0.0176(9) Uani 0.4916(15) 1 d . . P A 2
H63A H 0.736229 0.321558 0.846994 0.021 Uiso 0.4916(15) 1 calc R U P A 2
Si3A Si 0.36569(8) 0.11816(6) 0.70047(6) 0.0196(3) Uani 0.4916(15) 1 d . . P A
2
C85A C 0.4936(4) 0.1411(4) 0.7913(3) 0.0390(11) Uani 0.4916(15) 1 d . . P A 2
H85A H 0.516271 0.207401 0.808002 0.047 Uiso 0.4916(15) 1 calc R U P A 2
C82A C 0.2412(4) 0.1438(3) 0.7258(3) 0.0237(8) Uani 0.4916(15) 1 d . . P A 2
H82A H 0.270765 0.197096 0.770724 0.028 Uiso 0.4916(15) 1 calc R U P A 2
C79A C 0.3457(7) 0.0030(5) 0.6387(5) 0.034(2) Uani 0.4916(15) 1 d . . P A 2
H79A H 0.409587 0.004583 0.619628 0.041 Uiso 0.4916(15) 1 calc R U P A 2
C87A C 0.4785(5) 0.1155(4) 0.8612(3) 0.0489(12) Uani 0.4916(15) 1 d . . P A 2
H87D H 0.421649 0.143819 0.874596 0.073 Uiso 0.4916(15) 1 calc R U P A 2
H87E H 0.549317 0.135545 0.904460 0.073 Uiso 0.4916(15) 1 calc R U P A 2
H87F H 0.454963 0.050813 0.849638 0.073 Uiso 0.4916(15) 1 calc R U P A 2
C86A C 0.5932(3) 0.1116(3) 0.7724(3) 0.0347(10) Uani 0.4916(15) 1 d . . P A 2
H86D H 0.578419 0.046555 0.755915 0.052 Uiso 0.4916(15) 1 calc R U P A 2
H86E H 0.660774 0.133056 0.818134 0.052 Uiso 0.4916(15) 1 calc R U P A 2
H86F H 0.603814 0.136446 0.731238 0.052 Uiso 0.4916(15) 1 calc R U P A 2
C84A C 0.1860(4) 0.0696(3) 0.7535(3) 0.0319(9) Uani 0.4916(15) 1 d . . P A 2
H84D H 0.151329 0.016365 0.710669 0.048 Uiso 0.4916(15) 1 calc R U P A 2
H84E H 0.128921 0.090144 0.772412 0.048 Uiso 0.4916(15) 1 calc R U P A 2
H84F H 0.242740 0.055232 0.794777 0.048 Uiso 0.4916(15) 1 calc R U P A 2
C83A C 0.1524(3) 0.1699(3) 0.6640(2) 0.0311(9) Uani 0.4916(15) 1 d . . P A 2
H83D H 0.187790 0.217196 0.647177 0.047 Uiso 0.4916(15) 1 calc R U P A 2
H83E H 0.097506 0.191220 0.684995 0.047 Uiso 0.4916(15) 1 calc R U P A 2
H83F H 0.114998 0.118058 0.620294 0.047 Uiso 0.4916(15) 1 calc R U P A 2
C80A C 0.2391(4) -0.0218(2) 0.5664(3) 0.0361(10) Uani 0.4916(15) 1 d . . P A 2
H80D H 0.173266 -0.031074 0.581362 0.054 Uiso 0.4916(15) 1 calc R U P A 2
H80E H 0.240080 -0.076431 0.531387 0.054 Uiso 0.4916(15) 1 calc R U P A 2
H80F H 0.236521 0.026589 0.540822 0.054 Uiso 0.4916(15) 1 calc R U P A 2
C81A C 0.3508(9) -0.0714(6) 0.6803(6) 0.040(2) Uani 0.4916(15) 1 d . . P A 2
H81D H 0.419945 -0.055861 0.724810 0.060 Uiso 0.4916(15) 1 calc R U P A 2
H81E H 0.349137 -0.127125 0.645258 0.060 Uiso 0.4916(15) 1 calc R U P A 2
H81F H 0.286759 -0.078881 0.697238 0.060 Uiso 0.4916(15) 1 calc R U P A 2
C70 C 0.79382(15) 0.70804(13) 0.61001(13) 0.0316(5) Uani 1 1 d . . . . .
C75 C 0.75067(17) 0.73728(12) 0.54427(13) 0.0324(5) Uani 1 1 d . . . . .
C47A C 0.4465(4) 0.0820(4) 0.0668(4) 0.0309(15) Uani 0.359(6) 1 d . . P B 2
H47D H 0.460415 0.127931 0.040793 0.046 Uiso 0.359(6) 1 calc R U P B 2
H47E H 0.472619 0.029501 0.047374 0.046 Uiso 0.359(6) 1 calc R U P B 2
H47F H 0.486567 0.104978 0.122027 0.046 Uiso 0.359(6) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N6 2.0652(13) 2_666 ?
Zn1 N6 2.0652(13) . ?
Zn1 N5 2.039(7) . ?
Zn1 N5 2.039(7) 2_666 ?
Zn1 N5A 2.102(8) . ?
Zn1 N5A 2.102(8) 2_666 ?
Zn2 N1 2.0890(14) . ?
Zn2 N2 2.0559(15) . ?
Zn2 N4 2.0679(15) . ?
Zn2 N3 2.0711(14) . ?
Si3 C85 1.874(8) . ?
Si3 C78 1.849(3) . ?
Si3 C82 1.885(4) . ?
Si3 C79 1.890(3) . ?
Si1 C38 1.8394(17) . ?
Si1 C42 1.893(2) . ?
Si1 C39 1.896(2) . ?
Si1 C45 1.891(2) . ?
Si2 C49 1.8512(18) . ?
Si2 C50 1.889(2) . ?
Si2 C56 1.8900(19) . ?
Si2 C53 1.8914(18) . ?
N1 C2 1.383(2) . ?
N1 C9 1.374(2) . ?
N2 C18 1.376(2) . ?
N2 C11 1.374(2) . ?
N6 C69 1.371(2) . ?
N6 C76 1.383(2) . ?
N5 C60 1.591(8) . ?
N5 C67 1.235(9) . ?
N4 C36 1.378(2) . ?
N4 C29 1.377(2) . ?
N3 C20 1.377(2) . ?
N3 C27 1.368(2) . ?
C3 C2 1.465(2) . ?
C3 C8 1.401(2) . ?
C3 C4 1.406(2) . ?
C38 C37 1.211(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(2) . ?
C16 C15 1.382(3) . ?
C49 C48 1.210(2) . ?
C18 C17 1.461(3) . ?
C18 C19 1.411(2) . ?
C2 C1 1.406(2) . ?
C1 C36 1.417(2) . ?
C1 C37 1.441(2) . ?
C17 C12 1.400(2) . ?
C35 C36 1.460(2) . ?
C35 C34 1.407(2) . ?
C35 C30 1.405(2) . ?
C9 C10 1.385(2) . ?
C9 C8 1.445(2) . ?
C11 C10 1.383(2) . ?
C11 C12 1.448(2) . ?
C10 H10 0.9500 . ?
C8 C7 1.397(2) . ?
C19 C48 1.442(2) . ?
C19 C20 1.408(3) . ?
C69 C68 1.382(3) . ?
C69 C70 1.440(2) . ?
C12 C13 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.378(3) . ?
C60 C59 1.395(6) . ?
C60 C61 1.463(8) . ?
C68 H68 0.9500 . ?
C68 H68A 0.9500 . ?
C68 C67 1.530(5) . ?
C68 C67A 1.210(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.410(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C30 C31 1.398(3) . ?
C30 C29 1.442(2) . ?
C21 C20 1.462(2) . ?
C21 C26 1.402(3) . ?
C21 C22 1.407(2) . ?
C67 C66 1.446(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(2) . ?
C59 C76 1.253(4) 2_666 ?
C59 C77 1.447(6) . ?
C76 C59A 1.579(5) 2_666 ?
C76 C75 1.469(2) . ?
C26 C27 1.450(2) . ?
C26 C25 1.396(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(2) . ?
C7 H7 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.382(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.408(2) . ?
C29 C28 1.388(2) . ?
C14 H14 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C50 1.536(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.388(3) . ?
C50 H50 1.0000 . ?
C50 C51 1.537(3) . ?
C66 C61 1.387(6) . ?
C66 C65 1.400(7) . ?
C32 H32 0.9500 . ?
C56 H56 1.0000 . ?
C56 C57 1.539(3) . ?
C56 C58 1.515(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.369(5) . ?
C71 C70 1.405(3) . ?
C53 H53 1.0000 . ?
C53 C54 1.538(3) . ?
C53 C55 1.524(3) . ?
C42 H42 1.0000 . ?
C42 C44 1.526(3) . ?
C42 C43 1.497(3) . ?
C39 H39 1.0000 . ?
C39 C41 1.532(3) . ?
C39 C40 1.529(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(3) . ?
C61 C62 1.418(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.389(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.385(5) . ?
C74 C75 1.407(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C45 H45 1.0000 . ?
C45 H45A 1.0000 . ?
C45 C46 1.528(3) . ?
C45 C47 1.515(4) . ?
C45 C47A 1.269(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.385(6) . ?
C23 H23 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 C85 1.570(12) . ?
C85 H85 1.0000 . ?
C85 C86 1.537(8) . ?
C73 H73 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.386(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.379(7) . ?
C78 C77 1.203(6) . ?
C82 H82 1.0000 . ?
C82 C84 1.545(5) . ?
C82 C83 1.550(6) . ?
C64 H64 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C79 1.537(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C79 H79 1.0000 . ?
C79 C81 1.539(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N5A C67A 1.561(9) . ?
N5A C60A 1.196(8) . ?
C67A C66A 1.451(6) . ?
C60A C59A 1.397(6) . ?
C60A C61A 1.487(8) . ?
C66A C61A 1.395(7) . ?
C66A C65A 1.401(6) . ?
C59A C77A 1.444(6) . ?
C61A C62A 1.399(10) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.382(6) . ?
C77A C78A 1.210(6) . ?
C62A H62A 0.9500 . ?
C62A C63A 1.383(7) . ?
C64A H64A 0.9500 . ?
C64A C63A 1.381(7) . ?
C78A Si3A 1.854(4) . ?
C63A H63A 0.9500 . ?
Si3A C85A 1.911(5) . ?
Si3A C82A 1.887(4) . ?
Si3A C79A 1.885(7) . ?
C85A H85A 1.0000 . ?
C85A C87A 1.524(6) . ?
C85A C86A 1.543(6) . ?
C82A H82A 1.0000 . ?
C82A C84A 1.551(6) . ?
C82A C83A 1.531(6) . ?
C79A H79A 1.0000 . ?
C79A C80A 1.548(10) . ?
C79A C81A 1.534(14) . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
C83A H83D 0.9800 . ?
C83A H83E 0.9800 . ?
C83A H83F 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C70 C75 1.396(3) . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Zn1 N6 180.0 2_666 . ?
N6 Zn1 N5A 84.18(19) . 2_666 ?
N6 Zn1 N5A 95.82(19) 2_666 2_666 ?
N6 Zn1 N5A 95.82(19) . . ?
N6 Zn1 N5A 84.18(19) 2_666 . ?
N5 Zn1 N6 90.49(19) 2_666 . ?
N5 Zn1 N6 90.49(19) . 2_666 ?
N5 Zn1 N6 89.51(19) 2_666 2_666 ?
N5 Zn1 N6 89.51(19) . . ?
N5 Zn1 N5 180.0 . 2_666 ?
N5 Zn1 N5A 173.7(3) . 2_666 ?
N5 Zn1 N5A 6.3(3) 2_666 2_666 ?
N5A Zn1 N5A 180.0(3) 2_666 . ?
N2 Zn2 N1 92.32(6) . . ?
N2 Zn2 N4 177.69(5) . . ?
N2 Zn2 N3 87.95(6) . . ?
N4 Zn2 N1 86.86(5) . . ?
N4 Zn2 N3 92.69(6) . . ?
N3 Zn2 N1 175.36(5) . . ?
C85 Si3 C82 116.7(2) . . ?
C85 Si3 C79 109.0(2) . . ?
C78 Si3 C85 106.2(3) . . ?
C78 Si3 C82 107.00(15) . . ?
C78 Si3 C79 110.62(17) . . ?
C82 Si3 C79 107.26(18) . . ?
C38 Si1 C42 109.82(8) . . ?
C38 Si1 C39 109.74(9) . . ?
C38 Si1 C45 107.70(9) . . ?
C42 Si1 C39 108.67(9) . . ?
C45 Si1 C42 109.65(10) . . ?
C45 Si1 C39 111.25(12) . . ?
C49 Si2 C50 109.19(8) . . ?
C49 Si2 C56 108.98(8) . . ?
C49 Si2 C53 105.26(8) . . ?
C50 Si2 C56 108.48(9) . . ?
C50 Si2 C53 108.88(8) . . ?
C56 Si2 C53 115.88(9) . . ?
C2 N1 Zn2 128.83(12) . . ?
C9 N1 Zn2 123.00(10) . . ?
C9 N1 C2 107.52(13) . . ?
C18 N2 Zn2 128.34(12) . . ?
C11 N2 Zn2 123.42(11) . . ?
C11 N2 C18 107.90(14) . . ?
C69 N6 Zn1 123.01(12) . . ?
C69 N6 C76 107.94(14) . . ?
C76 N6 Zn1 128.99(12) . . ?
C60 N5 Zn1 119.0(4) . . ?
C67 N5 Zn1 136.3(5) . . ?
C67 N5 C60 104.3(5) . . ?
C36 N4 Zn2 129.32(12) . . ?
C29 N4 Zn2 123.01(11) . . ?
C29 N4 C36 107.66(14) . . ?
C20 N3 Zn2 128.39(13) . . ?
C27 N3 Zn2 123.37(11) . . ?
C27 N3 C20 108.05(14) . . ?
C8 C3 C2 106.15(14) . . ?
C8 C3 C4 119.23(15) . . ?
C4 C3 C2 134.58(16) . . ?
C37 C38 Si1 175.23(15) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C15 C16 C17 118.62(16) . . ?
C48 C49 Si2 174.02(16) . . ?
N2 C18 C17 109.24(15) . . ?
N2 C18 C19 124.76(17) . . ?
C19 C18 C17 126.00(15) . . ?
N1 C2 C3 109.30(14) . . ?
N1 C2 C1 124.17(15) . . ?
C1 C2 C3 126.46(14) . . ?
C2 C1 C36 125.48(14) . . ?
C2 C1 C37 117.41(14) . . ?
C36 C1 C37 116.91(15) . . ?
C16 C17 C18 133.92(17) . . ?
C12 C17 C16 119.45(17) . . ?
C12 C17 C18 106.40(14) . . ?
C34 C35 C36 134.69(15) . . ?
C30 C35 C36 105.87(14) . . ?
C30 C35 C34 119.33(16) . . ?
N1 C9 C10 126.05(15) . . ?
N1 C9 C8 110.24(14) . . ?
C10 C9 C8 123.62(16) . . ?
N2 C11 C10 126.45(16) . . ?
N2 C11 C12 109.91(14) . . ?
C10 C11 C12 123.63(16) . . ?
C9 C10 H10 115.8 . . ?
C11 C10 C9 128.34(17) . . ?
C11 C10 H10 115.8 . . ?
N4 C36 C1 124.37(15) . . ?
N4 C36 C35 109.64(14) . . ?
C1 C36 C35 125.98(14) . . ?
C3 C8 C9 106.69(15) . . ?
C7 C8 C3 122.03(15) . . ?
C7 C8 C9 131.28(15) . . ?
C18 C19 C48 116.74(17) . . ?
C20 C19 C18 125.27(15) . . ?
C20 C19 C48 117.85(16) . . ?
N6 C69 C68 126.49(15) . . ?
N6 C69 C70 110.14(17) . . ?
C68 C69 C70 123.35(17) . . ?
C17 C12 C11 106.49(16) . . ?
C13 C12 C17 122.01(16) . . ?
C13 C12 C11 131.45(16) . . ?
C49 C48 C19 175.16(18) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 C35 118.73(16) . . ?
C33 C34 H34 120.6 . . ?
C38 C37 C1 175.21(17) . . ?
C59 C60 N5 128.1(4) . . ?
C59 C60 C61 127.6(4) . . ?
C61 C60 N5 104.4(5) . . ?
C69 C68 H68 115.6 . . ?
C69 C68 H68A 116.0 . . ?
C69 C68 C67 128.8(2) . . ?
C67 C68 H68 115.6 . . ?
C67A C68 C69 127.9(2) . . ?
C67A C68 H68A 116.0 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.42(16) . . ?
C14 C15 H15 119.3 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.59(16) . . ?
C5 C4 H4 120.7 . . ?
C35 C30 C29 106.89(15) . . ?
C31 C30 C35 121.64(16) . . ?
C31 C30 C29 131.43(15) . . ?
C26 C21 C20 106.35(15) . . ?
C26 C21 C22 119.35(18) . . ?
C22 C21 C20 134.3(2) . . ?
N5 C67 C68 115.8(4) . . ?
N5 C67 C66 117.0(5) . . ?
C66 C67 C68 127.2(4) . . ?
N3 C20 C19 124.42(16) . . ?
N3 C20 C21 109.19(16) . . ?
C19 C20 C21 126.38(16) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.09(17) . . ?
C14 C13 H13 121.0 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.65(15) . . ?
C6 C5 H5 119.2 . . ?
C60 C59 C77 117.0(4) . . ?
C76 C59 C60 125.2(3) 2_666 . ?
C76 C59 C77 117.8(4) 2_666 . ?
N6 C76 C59A 121.12(19) . 2_666 ?
N6 C76 C75 108.70(17) . . ?
C59 C76 N6 127.9(2) 2_666 . ?
C59 C76 C59A 8.5(2) 2_666 2_666 ?
C59 C76 C75 123.3(2) 2_666 . ?
C75 C76 C59A 130.1(2) . 2_666 ?
C21 C26 C27 106.33(17) . . ?
C25 C26 C21 121.92(17) . . ?
C25 C26 C27 131.75(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.35(16) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.11(16) . . ?
C6 C7 H7 120.9 . . ?
C30 C31 H31 120.8 . . ?
C32 C31 C30 118.36(16) . . ?
C32 C31 H31 120.8 . . ?
C34 C33 H33 119.2 . . ?
C34 C33 C32 121.57(17) . . ?
C32 C33 H33 119.2 . . ?
N4 C29 C30 109.89(14) . . ?
N4 C29 C28 126.18(16) . . ?
C28 C29 C30 123.88(17) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.32(18) . . ?
C13 C14 H14 119.8 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C29 C28 H28 115.7 . . ?
C29 C28 C27 128.50(17) . . ?
C27 C28 H28 115.7 . . ?
Si2 C50 H50 106.8 . . ?
C52 C50 Si2 111.88(12) . . ?
C52 C50 H50 106.8 . . ?
C52 C50 C51 110.56(16) . . ?
C51 C50 Si2 113.60(16) . . ?
C51 C50 H50 106.8 . . ?
C61 C66 C67 106.6(6) . . ?
C61 C66 C65 123.1(5) . . ?
C65 C66 C67 130.4(5) . . ?
C31 C32 C33 120.35(17) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N3 C27 C26 110.05(16) . . ?
N3 C27 C28 125.91(15) . . ?
C28 C27 C26 124.04(17) . . ?
Si2 C56 H56 105.6 . . ?
C57 C56 Si2 112.42(14) . . ?
C57 C56 H56 105.6 . . ?
C58 C56 Si2 117.08(14) . . ?
C58 C56 H56 105.6 . . ?
C58 C56 C57 109.71(18) . . ?
C72 C71 H71 121.0 . . ?
C72 C71 C70 118.0(3) . . ?
C70 C71 H71 121.0 . . ?
Si2 C53 H53 106.4 . . ?
C54 C53 Si2 113.68(14) . . ?
C54 C53 H53 106.4 . . ?
C55 C53 Si2 112.64(13) . . ?
C55 C53 H53 106.4 . . ?
C55 C53 C54 110.75(16) . . ?
Si1 C42 H42 105.8 . . ?
C44 C42 Si1 115.05(14) . . ?
C44 C42 H42 105.8 . . ?
C43 C42 Si1 113.63(16) . . ?
C43 C42 H42 105.8 . . ?
C43 C42 C44 109.82(19) . . ?
Si1 C39 H39 106.7 . . ?
C41 C39 Si1 114.72(16) . . ?
C41 C39 H39 106.7 . . ?
C40 C39 Si1 112.93(15) . . ?
C40 C39 H39 106.7 . . ?
C40 C39 C41 108.5(2) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 C26 117.9(2) . . ?
C24 C25 H25 121.1 . . ?
C66 C61 C60 107.6(6) . . ?
C66 C61 C62 118.3(6) . . ?
C62 C61 C60 134.1(5) . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C66 C65 H65 121.4 . . ?
C64 C65 C66 117.2(5) . . ?
C64 C65 H65 121.4 . . ?
C73 C74 H74 121.0 . . ?
C73 C74 C75 117.9(3) . . ?
C75 C74 H74 121.0 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 C45 H45 101.9 . . ?
Si1 C45 H45A 101.4 . . ?
C46 C45 Si1 112.26(18) . . ?
C46 C45 H45 101.9 . . ?
C46 C45 H45A 101.4 . . ?
C47 C45 Si1 118.97(19) . . ?
C47 C45 H45 101.9 . . ?
C47 C45 C46 116.3(2) . . ?
C47A C45 Si1 124.5(3) . . ?
C47A C45 H45A 101.4 . . ?
C47A C45 C46 111.7(3) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.8(3) . . ?
C73 C72 H72 119.6 . . ?
C24 C23 H23 119.1 . . ?
C22 C23 C24 121.79(19) . . ?
C22 C23 H23 119.1 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
Si3 C85 H85 106.0 . . ?
C87 C85 Si3 112.3(6) . . ?
C87 C85 H85 106.0 . . ?
C86 C85 Si3 116.1(4) . . ?
C86 C85 C87 109.7(6) . . ?
C86 C85 H85 106.0 . . ?
C74 C73 H73 118.9 . . ?
C72 C73 C74 122.2(3) . . ?
C72 C73 H73 118.9 . . ?
C61 C62 H62 120.7 . . ?
C63 C62 C61 118.6(5) . . ?
C63 C62 H62 120.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.8(4) . . ?
C64 C63 H63 119.1 . . ?
C77 C78 Si3 178.5(4) . . ?
Si3 C82 H82 106.3 . . ?
C84 C82 Si3 113.9(3) . . ?
C84 C82 H82 106.3 . . ?
C84 C82 C83 109.6(3) . . ?
C83 C82 Si3 113.7(3) . . ?
C83 C82 H82 106.3 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 120.9(4) . . ?
C63 C64 H64 119.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si3 C79 H79 106.1 . . ?
C80 C79 Si3 114.3(2) . . ?
C80 C79 H79 106.1 . . ?
C80 C79 C81 111.3(3) . . ?
C81 C79 Si3 112.3(2) . . ?
C81 C79 H79 106.1 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C78 C77 C59 178.3(5) . . ?
C67A N5A Zn1 111.5(4) . . ?
C60A N5A Zn1 140.8(6) . . ?
C60A N5A C67A 107.7(7) . . ?
C68 C67A N5A 135.2(4) . . ?
C68 C67A C66A 120.2(4) . . ?
C66A C67A N5A 104.5(5) . . ?
N5A C60A C59A 119.3(5) . . ?
N5A C60A C61A 114.5(6) . . ?
C59A C60A C61A 126.3(4) . . ?
C61A C66A C67A 107.1(5) . . ?
C61A C66A C65A 121.6(5) . . ?
C65A C66A C67A 131.2(5) . . ?
C60A C59A C77A 118.0(4) . . ?
C66A C61A C60A 106.1(6) . . ?
C66A C61A C62A 119.5(5) . . ?
C62A C61A C60A 134.3(5) . . ?
C66A C65A H65A 121.1 . . ?
C64A C65A C66A 117.8(4) . . ?
C64A C65A H65A 121.1 . . ?
C78A C77A C59A 177.9(5) . . ?
C61A C62A H62A 120.8 . . ?
C63A C62A C61A 118.3(5) . . ?
C63A C62A H62A 120.8 . . ?
C65A C64A H64A 119.6 . . ?
C63A C64A C65A 120.8(4) . . ?
C63A C64A H64A 119.6 . . ?
C77A C78A Si3A 176.1(3) . . ?
C62A C63A H63A 119.1 . . ?
C64A C63A C62A 121.9(4) . . ?
C64A C63A H63A 119.1 . . ?
C78A Si3A C85A 106.22(19) . . ?
C78A Si3A C82A 106.71(18) . . ?
C78A Si3A C79A 107.6(3) . . ?
C82A Si3A C85A 110.2(2) . . ?
C79A Si3A C85A 110.1(3) . . ?
C79A Si3A C82A 115.5(3) . . ?
Si3A C85A H85A 103.9 . . ?
C87A C85A Si3A 118.5(3) . . ?
C87A C85A H85A 103.9 . . ?
C87A C85A C86A 113.8(4) . . ?
C86A C85A Si3A 111.0(3) . . ?
C86A C85A H85A 103.9 . . ?
Si3A C82A H82A 105.8 . . ?
C84A C82A Si3A 113.4(3) . . ?
C84A C82A H82A 105.8 . . ?
C83A C82A Si3A 115.2(3) . . ?
C83A C82A H82A 105.8 . . ?
C83A C82A C84A 109.9(4) . . ?
Si3A C79A H79A 105.9 . . ?
C80A C79A Si3A 112.6(6) . . ?
C80A C79A H79A 105.9 . . ?
C81A C79A Si3A 115.5(6) . . ?
C81A C79A H79A 105.9 . . ?
C81A C79A C80A 110.4(6) . . ?
C85A C87A H87D 109.5 . . ?
C85A C87A H87E 109.5 . . ?
C85A C87A H87F 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C82A C84A H84D 109.5 . . ?
C82A C84A H84E 109.5 . . ?
C82A C84A H84F 109.5 . . ?
H84D C84A H84E 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
C82A C83A H83D 109.5 . . ?
C82A C83A H83E 109.5 . . ?
C82A C83A H83F 109.5 . . ?
H83D C83A H83E 109.5 . . ?
H83D C83A H83F 109.5 . . ?
H83E C83A H83F 109.5 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C79A C81A H81D 109.5 . . ?
C79A C81A H81E 109.5 . . ?
C79A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C71 C70 C69 131.3(2) . . ?
C75 C70 C69 106.87(17) . . ?
C75 C70 C71 121.8(2) . . ?
C74 C75 C76 134.4(2) . . ?
C70 C75 C76 106.33(16) . . ?
C70 C75 C74 119.3(2) . . ?
C45 C47A H47D 109.5 . . ?
C45 C47A H47E 109.5 . . ?
C45 C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N6 C69 C68 -1.0(2) . . . . ?
Zn1 N6 C69 C70 177.40(10) . . . . ?
Zn1 N6 C76 C59 -0.5(3) . . . 2_666 ?
Zn1 N6 C76 C59A 5.7(3) . . . 2_666 ?
Zn1 N6 C76 C75 -176.84(11) . . . . ?
Zn1 N5 C60 C59 1.6(7) . . . . ?
Zn1 N5 C60 C61 -177.6(5) . . . . ?
Zn1 N5 C67 C68 -4.9(9) . . . . ?
Zn1 N5 C67 C66 176.3(5) . . . . ?
Zn1 N5A C67A C68 1.4(8) . . . . ?
Zn1 N5A C67A C66A 179.3(3) . . . . ?
Zn1 N5A C60A C59A -1.7(12) . . . . ?
Zn1 N5A C60A C61A 179.8(7) . . . . ?
Zn2 N1 C2 C3 -174.17(10) . . . . ?
Zn2 N1 C2 C1 2.8(2) . . . . ?
Zn2 N1 C9 C10 -2.5(2) . . . . ?
Zn2 N1 C9 C8 174.12(10) . . . . ?
Zn2 N2 C18 C17 170.68(10) . . . . ?
Zn2 N2 C18 C19 -9.5(2) . . . . ?
Zn2 N2 C11 C10 7.3(2) . . . . ?
Zn2 N2 C11 C12 -171.84(10) . . . . ?
Zn2 N4 C36 C1 -0.1(2) . . . . ?
Zn2 N4 C36 C35 -179.54(10) . . . . ?
Zn2 N4 C29 C30 178.69(10) . . . . ?
Zn2 N4 C29 C28 -3.7(2) . . . . ?
Zn2 N3 C20 C19 5.9(2) . . . . ?
Zn2 N3 C20 C21 -173.24(11) . . . . ?
Zn2 N3 C27 C26 173.87(11) . . . . ?
Zn2 N3 C27 C28 -6.8(2) . . . . ?
N1 C2 C1 C36 7.4(3) . . . . ?
N1 C2 C1 C37 -167.32(14) . . . . ?
N1 C9 C10 C11 0.2(3) . . . . ?
N1 C9 C8 C3 -0.87(18) . . . . ?
N1 C9 C8 C7 178.44(16) . . . . ?
N2 C18 C17 C16 -171.87(17) . . . . ?
N2 C18 C17 C12 2.44(18) . . . . ?
N2 C18 C19 C48 -164.79(15) . . . . ?
N2 C18 C19 C20 10.8(3) . . . . ?
N2 C11 C10 C9 -2.9(3) . . . . ?
N2 C11 C12 C17 -0.41(18) . . . . ?
N2 C11 C12 C13 176.78(16) . . . . ?
N6 C69 C68 C67 1.4(3) . . . . ?
N6 C69 C68 C67A 2.9(4) . . . . ?
N6 C69 C70 C71 -178.51(18) . . . . ?
N6 C69 C70 C75 -0.34(19) . . . . ?
N6 C76 C75 C74 179.18(19) . . . . ?
N6 C76 C75 C70 -0.61(19) . . . . ?
N5 C60 C59 C76 4.6(7) . . . 2_666 ?
N5 C60 C59 C77 -174.4(5) . . . . ?
N5 C60 C61 C66 2.2(6) . . . . ?
N5 C60 C61 C62 -175.0(7) . . . . ?
N5 C67 C66 C61 -3.0(7) . . . . ?
N5 C67 C66 C65 176.8(6) . . . . ?
N4 C29 C28 C27 2.4(3) . . . . ?
C3 C2 C1 C36 -176.14(15) . . . . ?
C3 C2 C1 C37 9.2(2) . . . . ?
C3 C8 C7 C6 1.3(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C38 Si1 C42 C44 -59.49(18) . . . . ?
C38 Si1 C42 C43 68.31(17) . . . . ?
C38 Si1 C39 C41 -83.69(18) . . . . ?
C38 Si1 C39 C40 41.29(19) . . . . ?
C38 Si1 C45 C46 -179.77(18) . . . . ?
C38 Si1 C45 C47 39.5(3) . . . . ?
C38 Si1 C45 C47A -39.8(4) . . . . ?
C16 C17 C12 C11 174.10(14) . . . . ?
C16 C17 C12 C13 -3.4(2) . . . . ?
C16 C15 C14 C13 -1.5(3) . . . . ?
C49 Si2 C50 C52 56.01(14) . . . . ?
C49 Si2 C50 C51 -70.03(14) . . . . ?
C49 Si2 C56 C57 179.76(16) . . . . ?
C49 Si2 C56 C58 -51.87(18) . . . . ?
C49 Si2 C53 C54 -163.41(14) . . . . ?
C49 Si2 C53 C55 69.58(16) . . . . ?
C18 N2 C11 C10 -178.96(15) . . . . ?
C18 N2 C11 C12 1.95(18) . . . . ?
C18 C17 C12 C11 -1.20(17) . . . . ?
C18 C17 C12 C13 -178.72(15) . . . . ?
C18 C19 C20 N3 -8.9(3) . . . . ?
C18 C19 C20 C21 170.13(17) . . . . ?
C2 N1 C9 C10 -173.98(15) . . . . ?
C2 N1 C9 C8 2.64(17) . . . . ?
C2 C3 C8 C9 -1.15(17) . . . . ?
C2 C3 C8 C7 179.46(15) . . . . ?
C2 C3 C4 C5 179.36(17) . . . . ?
C2 C1 C36 N4 -8.9(3) . . . . ?
C2 C1 C36 C35 170.52(15) . . . . ?
C17 C16 C15 C14 -0.6(2) . . . . ?
C17 C18 C19 C48 15.0(2) . . . . ?
C17 C18 C19 C20 -169.41(16) . . . . ?
C17 C12 C13 C14 1.3(2) . . . . ?
C35 C34 C33 C32 0.9(3) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
C35 C30 C29 N4 2.18(18) . . . . ?
C35 C30 C29 C28 -175.49(16) . . . . ?
C9 N1 C2 C3 -3.35(17) . . . . ?
C9 N1 C2 C1 173.65(14) . . . . ?
C9 C8 C7 C6 -177.93(16) . . . . ?
C11 N2 C18 C17 -2.70(18) . . . . ?
C11 N2 C18 C19 177.15(15) . . . . ?
C11 C12 C13 C14 -175.51(16) . . . . ?
C10 C9 C8 C3 175.84(15) . . . . ?
C10 C9 C8 C7 -4.8(3) . . . . ?
C10 C11 C12 C17 -179.53(15) . . . . ?
C10 C11 C12 C13 -2.3(3) . . . . ?
C36 N4 C29 C30 -2.28(18) . . . . ?
C36 N4 C29 C28 175.32(16) . . . . ?
C36 C35 C34 C33 -176.52(18) . . . . ?
C36 C35 C30 C31 176.78(15) . . . . ?
C36 C35 C30 C29 -1.18(17) . . . . ?
C8 C3 C2 N1 2.81(17) . . . . ?
C8 C3 C2 C1 -174.10(15) . . . . ?
C8 C3 C4 C5 1.7(2) . . . . ?
C8 C9 C10 C11 -175.94(16) . . . . ?
C19 C18 C17 C16 8.3(3) . . . . ?
C19 C18 C17 C12 -177.41(15) . . . . ?
C69 N6 C76 C59 176.8(2) . . . 2_666 ?
C69 N6 C76 C59A -177.04(19) . . . 2_666 ?
C69 N6 C76 C75 0.40(18) . . . . ?
C69 C68 C67 N5 1.5(6) . . . . ?
C69 C68 C67 C66 -179.9(3) . . . . ?
C69 C68 C67A N5A -3.2(7) . . . . ?
C69 C68 C67A C66A 179.2(3) . . . . ?
C69 C70 C75 C76 0.56(19) . . . . ?
C69 C70 C75 C74 -179.26(16) . . . . ?
C12 C11 C10 C9 176.07(16) . . . . ?
C12 C13 C14 C15 1.1(2) . . . . ?
C48 C19 C20 N3 166.60(15) . . . . ?
C48 C19 C20 C21 -14.4(3) . . . . ?
C34 C35 C36 N4 175.81(18) . . . . ?
C34 C35 C36 C1 -3.7(3) . . . . ?
C34 C35 C30 C31 0.1(2) . . . . ?
C34 C35 C30 C29 -177.90(15) . . . . ?
C34 C33 C32 C31 0.1(3) . . . . ?
C37 C1 C36 N4 165.86(14) . . . . ?
C37 C1 C36 C35 -14.7(2) . . . . ?
C60 N5 C67 C68 -177.0(3) . . . . ?
C60 N5 C67 C66 4.2(7) . . . . ?
C60 C61 C62 C63 178.9(6) . . . . ?
C68 C69 C70 C71 0.0(3) . . . . ?
C68 C69 C70 C75 178.12(16) . . . . ?
C68 C67 C66 C61 178.4(4) . . . . ?
C68 C67 C66 C65 -1.8(7) . . . . ?
C68 C67A C66A C61A 179.7(4) . . . . ?
C68 C67A C66A C65A -1.5(6) . . . . ?
C15 C16 C17 C18 176.71(17) . . . . ?
C15 C16 C17 C12 3.0(2) . . . . ?
C4 C3 C2 N1 -175.03(17) . . . . ?
C4 C3 C2 C1 8.1(3) . . . . ?
C4 C3 C8 C9 177.09(14) . . . . ?
C4 C3 C8 C7 -2.3(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C30 C35 C36 N4 -0.17(18) . . . . ?
C30 C35 C36 C1 -179.63(15) . . . . ?
C30 C35 C34 C33 -1.0(2) . . . . ?
C30 C31 C32 C33 -1.0(3) . . . . ?
C30 C29 C28 C27 179.65(16) . . . . ?
C21 C26 C27 N3 0.6(2) . . . . ?
C21 C26 C27 C28 -178.74(16) . . . . ?
C21 C26 C25 C24 -1.3(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C67 N5 C60 C59 175.3(4) . . . . ?
C67 N5 C60 C61 -3.9(6) . . . . ?
C67 C66 C61 C60 0.0(6) . . . . ?
C67 C66 C61 C62 177.7(5) . . . . ?
C67 C66 C65 C64 -178.6(4) . . . . ?
C20 N3 C27 C26 -1.59(19) . . . . ?
C20 N3 C27 C28 177.76(16) . . . . ?
C20 C21 C26 C27 0.53(19) . . . . ?
C20 C21 C26 C25 -179.80(18) . . . . ?
C20 C21 C22 C23 -179.0(2) . . . . ?
C5 C6 C7 C8 0.2(2) . . . . ?
C59 C60 C61 C66 -177.0(4) . . . . ?
C59 C60 C61 C62 5.8(11) . . . . ?
C59 C76 C75 C74 2.6(4) 2_666 . . . ?
C59 C76 C75 C70 -177.2(2) 2_666 . . . ?
C76 N6 C69 C68 -178.45(16) . . . . ?
C76 N6 C69 C70 -0.04(18) . . . . ?
C26 C21 C20 N3 -1.52(19) . . . . ?
C26 C21 C20 C19 179.32(16) . . . . ?
C26 C21 C22 C23 -1.4(3) . . . . ?
C26 C25 C24 C23 0.0(4) . . . . ?
C31 C30 C29 N4 -175.50(17) . . . . ?
C31 C30 C29 C28 6.8(3) . . . . ?
C29 N4 C36 C1 -179.01(15) . . . . ?
C29 N4 C36 C35 1.51(17) . . . . ?
C29 C30 C31 C32 178.30(17) . . . . ?
C29 C28 C27 N3 3.6(3) . . . . ?
C29 C28 C27 C26 -177.14(17) . . . . ?
C50 Si2 C56 C57 60.98(18) . . . . ?
C50 Si2 C56 C58 -170.65(15) . . . . ?
C50 Si2 C53 C54 -46.44(16) . . . . ?
C50 Si2 C53 C55 -173.46(14) . . . . ?
C66 C61 C62 C63 2.0(8) . . . . ?
C66 C65 C64 C63 -0.1(6) . . . . ?
C27 N3 C20 C19 -178.90(15) . . . . ?
C27 N3 C20 C21 1.92(19) . . . . ?
C27 C26 C25 C24 178.3(2) . . . . ?
C56 Si2 C50 C52 174.66(12) . . . . ?
C56 Si2 C50 C51 48.62(15) . . . . ?
C56 Si2 C53 C54 76.12(16) . . . . ?
C56 Si2 C53 C55 -50.89(17) . . . . ?
C71 C72 C73 C74 0.7(4) . . . . ?
C71 C70 C75 C76 178.94(16) . . . . ?
C71 C70 C75 C74 -0.9(3) . . . . ?
C53 Si2 C50 C52 -58.42(13) . . . . ?
C53 Si2 C50 C51 175.54(12) . . . . ?
C53 Si2 C56 C57 -61.80(19) . . . . ?
C53 Si2 C56 C58 66.57(18) . . . . ?
C42 Si1 C39 C41 156.21(16) . . . . ?
C42 Si1 C39 C40 -78.81(19) . . . . ?
C42 Si1 C45 C46 -60.3(2) . . . . ?
C42 Si1 C45 C47 158.9(2) . . . . ?
C42 Si1 C45 C47A 79.7(4) . . . . ?
C39 Si1 C42 C44 60.56(19) . . . . ?
C39 Si1 C42 C43 -171.64(16) . . . . ?
C39 Si1 C45 C46 59.9(2) . . . . ?
C39 Si1 C45 C47 -80.8(3) . . . . ?
C39 Si1 C45 C47A -160.1(4) . . . . ?
C25 C26 C27 N3 -179.0(2) . . . . ?
C25 C26 C27 C28 1.6(3) . . . . ?
C25 C24 C23 C22 0.5(4) . . . . ?
C61 C60 C59 C76 -176.4(5) . . . 2_666 ?
C61 C60 C59 C77 4.6(7) . . . . ?
C61 C66 C65 C64 1.2(8) . . . . ?
C61 C62 C63 C64 -1.1(7) . . . . ?
C22 C21 C20 N3 176.3(2) . . . . ?
C22 C21 C20 C19 -2.8(3) . . . . ?
C22 C21 C26 C27 -177.71(18) . . . . ?
C22 C21 C26 C25 2.0(3) . . . . ?
C65 C66 C61 C60 -179.8(4) . . . . ?
C65 C66 C61 C62 -2.1(9) . . . . ?
C45 Si1 C42 C44 -177.65(17) . . . . ?
C45 Si1 C42 C43 -49.84(19) . . . . ?
C45 Si1 C39 C41 35.40(19) . . . . ?
C45 Si1 C39 C40 160.38(17) . . . . ?
C72 C71 C70 C69 179.21(19) . . . . ?
C72 C71 C70 C75 1.3(3) . . . . ?
C85 Si3 C82 C84 -80.2(4) . . . . ?
C85 Si3 C82 C83 46.3(4) . . . . ?
C85 Si3 C79 C80 -45.6(4) . . . . ?
C85 Si3 C79 C81 -173.6(3) . . . . ?
C73 C74 C75 C76 -179.4(2) . . . . ?
C73 C74 C75 C70 0.3(3) . . . . ?
C62 C63 C64 C65 0.1(7) . . . . ?
C78 Si3 C85 C87 176.9(4) . . . . ?
C78 Si3 C85 C86 49.5(5) . . . . ?
C78 Si3 C82 C84 161.0(3) . . . . ?
C78 Si3 C82 C83 -72.4(3) . . . . ?
C78 Si3 C79 C80 70.9(3) . . . . ?
C78 Si3 C79 C81 -57.2(3) . . . . ?
C82 Si3 C85 C87 57.7(5) . . . . ?
C82 Si3 C85 C86 -69.7(5) . . . . ?
C82 Si3 C79 C80 -172.8(2) . . . . ?
C82 Si3 C79 C81 59.2(3) . . . . ?
C79 Si3 C85 C87 -63.9(5) . . . . ?
C79 Si3 C85 C86 168.7(4) . . . . ?
C79 Si3 C82 C84 42.3(3) . . . . ?
C79 Si3 C82 C83 168.8(2) . . . . ?
N5A C67A C66A C61A 1.4(6) . . . . ?
N5A C67A C66A C65A -179.8(5) . . . . ?
N5A C60A C59A C76 -0.4(7) . . . 2_666 ?
N5A C60A C59A C77A -175.5(6) . . . . ?
N5A C60A C61A C66A 0.9(8) . . . . ?
N5A C60A C61A C62A -179.9(8) . . . . ?
C67A N5A C60A C59A 178.5(4) . . . . ?
C67A N5A C60A C61A 0.0(8) . . . . ?
C67A C66A C61A C60A -1.4(6) . . . . ?
C67A C66A C61A C62A 179.3(5) . . . . ?
C67A C66A C65A C64A -178.9(4) . . . . ?
C60A N5A C67A C68 -178.8(5) . . . . ?
C60A N5A C67A C66A -0.9(7) . . . . ?
C60A C61A C62A C63A -179.3(6) . . . . ?
C66A C61A C62A C63A -0.2(9) . . . . ?
C66A C65A C64A C63A 0.0(7) . . . . ?
C59A C76 C75 C74 -3.7(4) 2_666 . . . ?
C59A C76 C75 C70 176.5(2) 2_666 . . . ?
C59A C60A C61A C66A -177.4(4) . . . . ?
C59A C60A C61A C62A 1.8(11) . . . . ?
C61A C60A C59A C76 177.9(5) . . . 2_666 ?
C61A C60A C59A C77A 2.7(7) . . . . ?
C61A C66A C65A C64A -0.2(7) . . . . ?
C61A C62A C63A C64A 0.0(8) . . . . ?
C65A C66A C61A C60A 179.7(4) . . . . ?
C65A C66A C61A C62A 0.3(9) . . . . ?
C65A C64A C63A C62A 0.1(7) . . . . ?
C78A Si3A C82A C84A 166.1(3) . . . . ?
C78A Si3A C82A C83A 38.2(4) . . . . ?
C78A Si3A C79A C80A -68.1(5) . . . . ?
C78A Si3A C79A C81A 163.8(6) . . . . ?
C85A Si3A C82A C84A -79.0(4) . . . . ?
C85A Si3A C82A C83A 153.1(3) . . . . ?
C85A Si3A C79A C80A 176.5(4) . . . . ?
C85A Si3A C79A C81A 48.5(7) . . . . ?
C82A Si3A C79A C80A 50.9(6) . . . . ?
C82A Si3A C79A C81A -77.1(7) . . . . ?
C79A Si3A C82A C84A 46.6(5) . . . . ?
C79A Si3A C82A C83A -81.3(5) . . . . ?
C70 C69 C68 C67 -176.8(2) . . . . ?
C70 C69 C68 C67A -175.3(3) . . . . ?
C70 C71 C72 C73 -1.1(3) . . . . ?
C75 C74 C73 C72 -0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2099223'
loop_
_audit_author_name
_audit_author_address
'Shouhei Katao'
;Nara Institute of Science and Technology (NAIST)
Japan
;
_audit_update_record             
;
2021-07-26 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
5,15-bis(triisopropylsilyl)ethynyl-copper-tetrabenzoporphyrin
_chemical_formula_moiety         'C58 H60 Cu N4 Si2'
_chemical_formula_sum            'C58 H60 Cu N4 Si2'
_chemical_formula_weight         932.82
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9584(3)
_cell_length_b                   15.6807(3)
_cell_length_c                   19.0596(4)
_cell_angle_alpha                101.5277(7)
_cell_angle_beta                 108.3473(7)
_cell_angle_gamma                97.3928(7)
_cell_volume                     3524.59(12)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    43826
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.00
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60254
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.937
_diffrn_ambient_temperature      103.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'MicroMax 007'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11781
_reflns_number_total             16130
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         16130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1178P)²+0.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Si1A)=Sof(C24A)=Sof(H24A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C27A)=Sof(H27A)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C21A)=Sof(H21A)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(1)
 Sof(Si1)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C21)=Sof(H21)=Sof(C28)=
 Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C27)=Sof(H27)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C71(H71), C74(H74), C68(H68), C79(H79), C85(H85), C82(H82), C21(H21),
 C27(H27), C24(H24), C24A(H24A), C27A(H27A), C21A(H21A)
3.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C39(H39), C51(H51), C36(H36), C10(H10), C45(H45),
 C57(H57), C52(H52), C54(H54), C44(H44), C35(H35), C42(H42), C53(H53), C43(H43),
  C13(H13), C16(H16), C14(H14), C60(H60), C61(H61), C63(H63), C7(H7), C62(H62),
 C15(H15), C6(H6), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C70(H70A,H70B,H70C), C75(H75A,H75B,H75C), C73(H73A,H73B,
 H73C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C86(H86A,H86B,H86C), C80(H80A,
 H80B,H80C), C81(H81A,H81B,H81C), C22(H22A,H22B,H22C), C83(H83A,H83B,H83C),
 C87(H87A,H87B,H87C), C84(H84A,H84B,H84C), C28(H28A,H28B,H28C), C25(H25A,H25B,
 H25C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C),
 C26A(H26D,H26E,H26F), C25A(H25D,H25E,H25F), C29A(H29D,H29E,H29F), C28A(H28D,
 H28E,H28F), C23A(H23D,H23E,H23F), C22A(H22D,H22E,H22F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.500000 0.500000 0.500000 0.01551(12) Uani 1 2 d S . P . .
Cu2 Cu 0.72037(3) 0.38925(2) 0.48478(2) 0.01969(11) Uani 1 1 d . . . . .
Si3 Si 0.26157(6) 0.13910(5) 0.08539(4) 0.02575(18) Uani 1 1 d . . . . .
Si2 Si 1.20345(6) 0.63565(6) 0.87618(4) 0.0294(2) Uani 1 1 d . . . . .
Si1 Si 0.28893(15) 0.10535(10) 0.66179(9) 0.0208(4) Uani 0.506(3) 1 d . . P A 1
N3 N 0.84690(18) 0.49609(15) 0.52228(12) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.56722(18) 0.45805(15) 0.59536(12) 0.0194(4) Uani 1 1 d . . . . .
N5 N 0.59324(18) 0.28150(15) 0.44672(12) 0.0221(5) Uani 1 1 d . . . . .
N4 N 0.64434(18) 0.42486(14) 0.38688(12) 0.0200(4) Uani 1 1 d . . . . .
N2 N 0.62563(17) 0.60799(14) 0.53457(13) 0.0198(4) Uani 1 1 d . . . . .
N6 N 0.79476(18) 0.35401(15) 0.58299(12) 0.0229(5) Uani 1 1 d . . . . .
C32 C 1.0147(2) 0.59777(17) 0.58731(14) 0.0207(5) Uani 1 1 d . . . . .
C33 C 1.1224(2) 0.64371(18) 0.63442(15) 0.0223(5) Uani 1 1 d . . . . .
H33 H 1.160274 0.627247 0.679520 0.027 Uiso 1 1 calc R U . . .
C31 C 0.9389(2) 0.52106(18) 0.58864(14) 0.0211(5) Uani 1 1 d . . . . .
C38 C 0.8592(2) 0.55700(16) 0.48058(14) 0.0194(5) Uani 1 1 d . . . . .
C37 C 0.9629(2) 0.62097(17) 0.51972(15) 0.0207(5) Uani 1 1 d . . . . .
C40 C 0.6869(2) 0.49922(17) 0.36859(14) 0.0214(5) Uani 1 1 d . . . . .
C34 C 1.1721(2) 0.71308(18) 0.61412(16) 0.0249(6) Uani 1 1 d . . . . .
H34 H 1.244929 0.744845 0.645750 0.030 Uiso 1 1 calc R U . . .
C1 C 0.4276(2) 0.32418(18) 0.57420(18) 0.0271(6) Uani 1 1 d . . . . .
C46 C 0.5289(2) 0.43063(17) 0.26697(15) 0.0231(5) Uani 1 1 d . . . . .
C39 C 0.7847(2) 0.55897(17) 0.41089(14) 0.0227(5) Uani 1 1 d . . . . .
H39 H 0.803186 0.606600 0.390164 0.027 Uiso 1 1 calc R U . . .
C48 C 0.4873(2) 0.29766(18) 0.31887(14) 0.0221(5) Uani 1 1 d . . . . .
C47 C 0.5498(2) 0.38010(18) 0.32486(15) 0.0224(5) Uani 1 1 d . . . . .
C50 C 0.4318(2) 0.17459(19) 0.37722(16) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.5281(2) 0.3843(2) 0.61633(16) 0.0252(6) Uani 1 1 d . . . . .
C11 C 0.7137(2) 0.62799(18) 0.60268(16) 0.0241(6) Uani 1 1 d . . . . .
C30 C 0.9574(2) 0.47771(19) 0.64801(15) 0.0238(6) Uani 1 1 d . . . . .
C41 C 0.6163(2) 0.50443(17) 0.29453(14) 0.0234(6) Uani 1 1 d . . . . .
C77 C 0.4066(2) 0.25043(18) 0.24545(15) 0.0243(6) Uani 1 1 d . . . . .
C51 C 0.3287(2) 0.1222(2) 0.32657(17) 0.0286(6) Uani 1 1 d . . . . .
H51 H 0.292582 0.135483 0.279492 0.034 Uiso 1 1 calc R U . . .
C49 C 0.5044(2) 0.25444(18) 0.37854(15) 0.0219(5) Uani 1 1 d . . . . .
C78 C 0.3448(2) 0.20837(19) 0.18230(15) 0.0262(6) Uani 1 1 d . . . . .
C66 C 1.0430(2) 0.5235(2) 0.72026(15) 0.0269(6) Uani 1 1 d . . . . .
C36 C 1.0129(2) 0.69179(17) 0.49900(16) 0.0250(6) Uani 1 1 d . . . . .
H36 H 0.976072 0.707362 0.453193 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6440(2) 0.67236(17) 0.49730(17) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.7301(2) 0.5799(2) 0.65644(15) 0.0288(6) Uani 1 1 d . . . . .
H10 H 0.794135 0.603227 0.701214 0.035 Uiso 1 1 calc R U . . .
C56 C 0.5820(2) 0.22037(18) 0.48796(15) 0.0222(5) Uani 1 1 d . . . . .
C45 C 0.4437(2) 0.42104(19) 0.19659(15) 0.0281(6) Uani 1 1 d . . . . .
H45 H 0.382431 0.372034 0.177283 0.034 Uiso 1 1 calc R U . . .
C57 C 0.6573(2) 0.21807(19) 0.55697(15) 0.0255(6) Uani 1 1 d . . . . .
H57 H 0.639056 0.170195 0.577499 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4811(2) 0.15390(19) 0.44687(15) 0.0240(6) Uani 1 1 d . . . . .
C9 C 0.6653(2) 0.5027(2) 0.65325(15) 0.0269(6) Uani 1 1 d . . . . .
C52 C 0.2810(2) 0.0514(2) 0.34642(18) 0.0345(7) Uani 1 1 d . . . . .
H52 H 0.211842 0.015453 0.312038 0.041 Uiso 1 1 calc R U . . .
C54 C 0.4322(2) 0.0827(2) 0.46735(16) 0.0286(6) Uani 1 1 d . . . . .
H54 H 0.466855 0.070104 0.514993 0.034 Uiso 1 1 calc R U . . .
C44 C 0.4508(3) 0.48407(19) 0.15626(16) 0.0309(6) Uani 1 1 d . . . . .
H44 H 0.393906 0.477688 0.108588 0.037 Uiso 1 1 calc R U . . .
C65 C 0.8932(2) 0.3960(2) 0.64205(15) 0.0265(6) Uani 1 1 d . . . . .
C67 C 1.1099(2) 0.5650(2) 0.78160(15) 0.0287(6) Uani 1 1 d . . . . .
C64 C 0.9202(2) 0.3418(2) 0.69667(17) 0.0332(7) Uani 1 1 d . . . . .
C35 C 1.1165(3) 0.73784(18) 0.54682(16) 0.0271(6) Uani 1 1 d . . . . .
H35 H 1.151590 0.787060 0.534719 0.033 Uiso 1 1 calc R U . . .
C58 C 0.7558(2) 0.27726(19) 0.59935(15) 0.0250(6) Uani 1 1 d . . . . .
C17 C 0.7492(2) 0.73544(18) 0.5438(2) 0.0359(8) Uani 1 1 d . . . . .
C12 C 0.7907(2) 0.70648(19) 0.6096(2) 0.0342(7) Uani 1 1 d . . . . .
C59 C 0.8331(2) 0.2676(2) 0.66970(17) 0.0318(7) Uani 1 1 d . . . . .
C42 C 0.6237(3) 0.56859(19) 0.25343(15) 0.0294(6) Uani 1 1 d . . . . .
H42 H 0.684192 0.618222 0.272662 0.035 Uiso 1 1 calc R U . . .
C71 C 1.3174(3) 0.5769(2) 0.91754(17) 0.0366(7) Uani 1 1 d . . . . .
H71 H 1.360267 0.572022 0.881987 0.044 Uiso 1 1 calc R U . . .
C19 C 0.3940(3) 0.2550(2) 0.6071(2) 0.0440(9) Uani 1 1 d . . . . .
C76 C 1.1825(2) 0.7922(2) 0.82367(16) 0.0333(7) Uani 1 1 d . . . . .
H76A H 1.219614 0.850088 0.822393 0.050 Uiso 1 1 calc R U . . .
H76B H 1.130850 0.800913 0.851283 0.050 Uiso 1 1 calc R U . . .
H76C H 1.141354 0.756321 0.771289 0.050 Uiso 1 1 calc R U . . .
C53 C 0.3315(2) 0.0307(2) 0.41597(18) 0.0325(7) Uani 1 1 d . . . . .
H53 H 0.296840 -0.018849 0.427894 0.039 Uiso 1 1 calc R U . . .
C74 C 1.2696(2) 0.7440(2) 0.86438(16) 0.0325(7) Uani 1 1 d . . . . .
H74 H 1.309925 0.783263 0.917059 0.039 Uiso 1 1 calc R U . . .
C43 C 0.5395(3) 0.5569(2) 0.18366(16) 0.0325(7) Uani 1 1 d . . . . .
H43 H 0.542338 0.598991 0.154351 0.039 Uiso 1 1 calc R U . . .
C13 C 0.8926(3) 0.7508(2) 0.6674(3) 0.0528(11) Uani 1 1 d . . . . .
H13 H 0.920888 0.730212 0.711906 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6917(3) 0.4560(3) 0.71285(17) 0.0393(8) Uani 1 1 d . . . . .
C3 C 0.6065(3) 0.3814(2) 0.69023(18) 0.0375(8) Uani 1 1 d . . . . .
C68 C 1.1100(3) 0.6599(2) 0.93327(16) 0.0372(7) Uani 1 1 d . . . . .
H68 H 1.044651 0.677228 0.898966 0.045 Uiso 1 1 calc R U . . .
C70 C 1.1643(3) 0.7397(3) 1.00448(18) 0.0443(9) Uani 1 1 d . . . . .
H70A H 1.232610 0.727872 1.038096 0.066 Uiso 1 1 calc R U . . .
H70B H 1.112611 0.748100 1.032087 0.066 Uiso 1 1 calc R U . . .
H70C H 1.182149 0.793539 0.988320 0.066 Uiso 1 1 calc R U . . .
C16 C 0.8092(3) 0.8112(2) 0.5351(3) 0.0586(13) Uani 1 1 d . . . . .
H16 H 0.782681 0.832277 0.490626 0.070 Uiso 1 1 calc R U . . .
C14 C 0.9495(3) 0.8245(3) 0.6575(3) 0.0761(18) Uani 1 1 d . . . . .
H14 H 1.018632 0.855451 0.695572 0.091 Uiso 1 1 calc R U . . .
C79 C 0.1303(3) 0.0710(2) 0.08584(19) 0.0410(8) Uani 1 1 d . . . . .
H79 H 0.078610 0.050908 0.031455 0.049 Uiso 1 1 calc R U . . .
C75 C 1.3562(3) 0.7350(3) 0.82545(18) 0.0407(8) Uani 1 1 d . . . . .
H75A H 1.322671 0.690576 0.776149 0.061 Uiso 1 1 calc R U . . .
H75B H 1.419410 0.716176 0.858137 0.061 Uiso 1 1 calc R U . . .
H75C H 1.381879 0.792480 0.817196 0.061 Uiso 1 1 calc R U . . .
C73 C 1.4012(3) 0.6316(3) 0.99534(18) 0.0474(9) Uani 1 1 d . . . . .
H73A H 1.424811 0.692274 0.992317 0.071 Uiso 1 1 calc R U . . .
H73B H 1.466032 0.604073 1.009173 0.071 Uiso 1 1 calc R U . . .
H73C H 1.366355 0.633372 1.034235 0.071 Uiso 1 1 calc R U . . .
C60 C 0.8309(3) 0.2002(2) 0.70794(18) 0.0401(8) Uani 1 1 d . . . . .
H60 H 0.770384 0.150655 0.689377 0.048 Uiso 1 1 calc R U . . .
C61 C 0.9211(3) 0.2085(3) 0.7743(2) 0.0533(10) Uani 1 1 d . . . . .
H61 H 0.922240 0.164231 0.801968 0.064 Uiso 1 1 calc R U . . .
C85 C 0.3546(3) 0.0696(2) 0.0524(2) 0.0450(9) Uani 1 1 d . . . . .
H85 H 0.411743 0.112806 0.045141 0.054 Uiso 1 1 calc R U . . .
C63 C 1.0111(3) 0.3479(3) 0.7629(2) 0.0517(10) Uani 1 1 d . . . . .
H63 H 1.072233 0.396969 0.781481 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7825(3) 0.4734(4) 0.78090(19) 0.0633(14) Uani 1 1 d . . . . .
H7 H 0.839820 0.524899 0.796394 0.076 Uiso 1 1 calc R U . . .
C82 C 0.2214(3) 0.2131(2) 0.0190(2) 0.0478(9) Uani 1 1 d . . . . .
H82 H 0.170954 0.172371 -0.030976 0.057 Uiso 1 1 calc R U . . .
C69 C 1.0642(3) 0.5793(3) 0.9542(2) 0.0497(9) Uani 1 1 d . . . . .
H69A H 1.034239 0.528883 0.908798 0.074 Uiso 1 1 calc R U . . .
H69B H 1.004980 0.591822 0.973914 0.074 Uiso 1 1 calc R U . . .
H69C H 1.123750 0.564611 0.993572 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3650(5) 0.1983(2) 0.6349(3) 0.0716(15) Uani 1 1 d . . . . .
C72 C 1.2818(3) 0.4820(3) 0.9215(2) 0.0489(9) Uani 1 1 d . . . . .
H72A H 1.237701 0.482059 0.954920 0.073 Uiso 1 1 calc R U . . .
H72B H 1.347754 0.457848 0.942025 0.073 Uiso 1 1 calc R U . . .
H72C H 1.236853 0.445177 0.870109 0.073 Uiso 1 1 calc R U . . .
C86 C 0.2940(3) 0.0053(3) -0.0264(2) 0.0516(9) Uani 1 1 d . . . . .
H86A H 0.237940 -0.040415 -0.022946 0.077 Uiso 1 1 calc R U . . .
H86B H 0.347510 -0.022923 -0.044185 0.077 Uiso 1 1 calc R U . . .
H86C H 0.257579 0.038132 -0.062493 0.077 Uiso 1 1 calc R U . . .
C80 C 0.0707(3) 0.1248(3) 0.1300(2) 0.0557(10) Uani 1 1 d . . . . .
H80A H 0.119215 0.147844 0.183613 0.084 Uiso 1 1 calc R U . . .
H80B H 0.002449 0.086628 0.126906 0.084 Uiso 1 1 calc R U . . .
H80C H 0.051957 0.174519 0.107883 0.084 Uiso 1 1 calc R U . . .
C81 C 0.1455(4) -0.0127(2) 0.1131(2) 0.0581(11) Uani 1 1 d . . . . .
H81A H 0.168658 -0.053514 0.077603 0.087 Uiso 1 1 calc R U . . .
H81B H 0.075186 -0.041682 0.115073 0.087 Uiso 1 1 calc R U . . .
H81C H 0.202621 0.002966 0.164214 0.087 Uiso 1 1 calc R U . . .
C62 C 1.0097(3) 0.2815(3) 0.8004(2) 0.0609(12) Uani 1 1 d . . . . .
H62 H 1.070781 0.285429 0.845283 0.073 Uiso 1 1 calc R U . . .
C22 C 0.347(2) -0.0528(12) 0.6963(12) 0.047(4) Uani 0.506(3) 1 d . . P A 1
H22A H 0.363746 -0.027240 0.750920 0.071 Uiso 0.506(3) 1 calc R U P A 1
H22B H 0.390052 -0.099268 0.690078 0.071 Uiso 0.506(3) 1 calc R U P A 1
H22C H 0.267861 -0.078655 0.671349 0.071 Uiso 0.506(3) 1 calc R U P A 1
C15 C 0.9081(3) 0.8543(2) 0.5931(4) 0.086(2) Uani 1 1 d . . . . .
H15 H 0.948888 0.906303 0.588320 0.103 Uiso 1 1 calc R U . . .
C6 C 0.7855(4) 0.4128(5) 0.8247(2) 0.093(2) Uani 1 1 d . . . . .
H6 H 0.847026 0.422125 0.870577 0.112 Uiso 1 1 calc R U . . .
C4 C 0.6124(4) 0.3218(3) 0.7367(2) 0.0630(13) Uani 1 1 d . . . . .
H4 H 0.555724 0.270186 0.722472 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7028(4) 0.3403(5) 0.8037(3) 0.091(2) Uani 1 1 d . . . . .
H5 H 0.707091 0.300937 0.836008 0.109 Uiso 1 1 calc R U . . .
C83 C 0.1593(4) 0.2834(3) 0.0375(3) 0.0644(12) Uani 1 1 d . . . . .
H83A H 0.083065 0.255429 0.029715 0.097 Uiso 1 1 calc R U . . .
H83B H 0.157810 0.323546 0.004002 0.097 Uiso 1 1 calc R U . . .
H83C H 0.196342 0.317334 0.090948 0.097 Uiso 1 1 calc R U . . .
C87 C 0.4195(4) 0.0245(3) 0.1093(3) 0.0858(17) Uani 1 1 d . . . . .
H87A H 0.448616 0.065625 0.160321 0.129 Uiso 1 1 calc R U . . .
H87B H 0.481431 0.007080 0.094769 0.129 Uiso 1 1 calc R U . . .
H87C H 0.370801 -0.028483 0.109682 0.129 Uiso 1 1 calc R U . . .
C84 C 0.3199(4) 0.2582(3) 0.0025(2) 0.0632(11) Uani 1 1 d . . . . .
H84A H 0.376085 0.294964 0.050445 0.095 Uiso 1 1 calc R U . . .
H84B H 0.294396 0.295843 -0.032125 0.095 Uiso 1 1 calc R U . . .
H84C H 0.352327 0.212807 -0.021506 0.095 Uiso 1 1 calc R U . . .
C21 C 0.3791(6) 0.0190(5) 0.6605(4) 0.0238(14) Uani 0.506(3) 1 d . . P A 1
H21 H 0.362447 -0.010645 0.605495 0.029 Uiso 0.506(3) 1 calc R U P A 1
C28 C 0.2151(6) 0.1052(5) 0.7898(4) 0.0341(16) Uani 0.506(3) 1 d . . P A 1
H28A H 0.139756 0.085978 0.751800 0.051 Uiso 0.506(3) 1 calc R U P A 1
H28B H 0.212813 0.140968 0.837495 0.051 Uiso 0.506(3) 1 calc R U P A 1
H28C H 0.245654 0.052914 0.799343 0.051 Uiso 0.506(3) 1 calc R U P A 1
C27 C 0.2898(6) 0.1619(4) 0.7591(4) 0.0273(13) Uani 0.506(3) 1 d . . P A 1
H27 H 0.256921 0.215395 0.752738 0.033 Uiso 0.506(3) 1 calc R U P A 1
C25 C 0.1277(5) -0.0096(4) 0.5218(3) 0.0326(13) Uani 0.506(3) 1 d . . P A 1
H25A H 0.048941 -0.036399 0.493847 0.049 Uiso 0.506(3) 1 calc R U P A 1
H25B H 0.170030 -0.056666 0.528714 0.049 Uiso 0.506(3) 1 calc R U P A 1
H25C H 0.155396 0.026838 0.492753 0.049 Uiso 0.506(3) 1 calc R U P A 1
C23 C 0.5038(5) 0.0574(4) 0.6943(3) 0.0288(12) Uani 0.506(3) 1 d . . P A 1
H23A H 0.522923 0.099679 0.666604 0.043 Uiso 0.506(3) 1 calc R U P A 1
H23B H 0.544295 0.009088 0.689628 0.043 Uiso 0.506(3) 1 calc R U P A 1
H23C H 0.524408 0.087967 0.748401 0.043 Uiso 0.506(3) 1 calc R U P A 1
C24 C 0.1417(4) 0.0500(4) 0.6016(3) 0.0265(12) Uani 0.506(3) 1 d . . P A 1
H24 H 0.116416 0.009236 0.629792 0.032 Uiso 0.506(3) 1 calc R U P A 1
C26 C 0.0626(5) 0.1143(5) 0.5921(4) 0.0386(15) Uani 0.506(3) 1 d . . P A 1
H26A H 0.087262 0.158895 0.568217 0.058 Uiso 0.506(3) 1 calc R U P A 1
H26B H 0.062070 0.143988 0.642361 0.058 Uiso 0.506(3) 1 calc R U P A 1
H26C H -0.012520 0.081336 0.559671 0.058 Uiso 0.506(3) 1 calc R U P A 1
C29 C 0.4051(5) 0.1967(4) 0.8204(3) 0.0367(15) Uani 0.506(3) 1 d . . P A 1
H29A H 0.434131 0.146874 0.837742 0.055 Uiso 0.506(3) 1 calc R U P A 1
H29B H 0.400071 0.239387 0.863826 0.055 Uiso 0.506(3) 1 calc R U P A 1
H29C H 0.455008 0.226031 0.799091 0.055 Uiso 0.506(3) 1 calc R U P A 1
Si1A Si 0.35666(18) 0.11863(11) 0.69794(12) 0.0281(5) Uani 0.494(3) 1 d . . P A
2
C24A C 0.4791(6) 0.1264(6) 0.7850(4) 0.049(2) Uani 0.494(3) 1 d . . P A 2
H24A H 0.457671 0.072848 0.802312 0.058 Uiso 0.494(3) 1 calc R U P A 2
C26A C 0.5007(7) 0.1961(6) 0.8485(5) 0.061(2) Uani 0.494(3) 1 d . . P A 2
H26D H 0.505356 0.252456 0.833729 0.091 Uiso 0.494(3) 1 calc R U P A 2
H26E H 0.571272 0.196210 0.887478 0.091 Uiso 0.494(3) 1 calc R U P A 2
H26F H 0.440664 0.188877 0.869112 0.091 Uiso 0.494(3) 1 calc R U P A 2
C25A C 0.5832(6) 0.1105(5) 0.7672(5) 0.0471(18) Uani 0.494(3) 1 d . . P A 2
H25D H 0.570800 0.048724 0.738241 0.071 Uiso 0.494(3) 1 calc R U P A 2
H25E H 0.646238 0.122108 0.815104 0.071 Uiso 0.494(3) 1 calc R U P A 2
H25F H 0.599194 0.150619 0.736835 0.071 Uiso 0.494(3) 1 calc R U P A 2
C27A C 0.2343(6) 0.1437(5) 0.7254(4) 0.0339(15) Uani 0.494(3) 1 d . . P A 2
H27A H 0.264985 0.197107 0.770058 0.041 Uiso 0.494(3) 1 calc R U P A 2
C29A C 0.1832(7) 0.0703(6) 0.7547(5) 0.047(2) Uani 0.494(3) 1 d . . P A 2
H29D H 0.140297 0.019373 0.711539 0.070 Uiso 0.494(3) 1 calc R U P A 2
H29E H 0.134119 0.093410 0.780476 0.070 Uiso 0.494(3) 1 calc R U P A 2
H29F H 0.242625 0.051552 0.790904 0.070 Uiso 0.494(3) 1 calc R U P A 2
C28A C 0.1426(6) 0.1711(5) 0.6643(4) 0.0423(16) Uani 0.494(3) 1 d . . P A 2
H28D H 0.176199 0.220269 0.648647 0.064 Uiso 0.494(3) 1 calc R U P A 2
H28E H 0.087427 0.189971 0.685889 0.064 Uiso 0.494(3) 1 calc R U P A 2
H28F H 0.106322 0.120184 0.619689 0.064 Uiso 0.494(3) 1 calc R U P A 2
C23A C 0.2246(7) -0.0181(4) 0.5624(4) 0.0450(18) Uani 0.494(3) 1 d . . P A 2
H23D H 0.162173 -0.031675 0.579766 0.068 Uiso 0.494(3) 1 calc R U P A 2
H23E H 0.225820 -0.070389 0.524885 0.068 Uiso 0.494(3) 1 calc R U P A 2
H23F H 0.215925 0.031845 0.538810 0.068 Uiso 0.494(3) 1 calc R U P A 2
C21A C 0.3316(7) 0.0062(6) 0.6296(5) 0.0391(19) Uani 0.494(3) 1 d . . P A 2
H21A H 0.392549 0.009210 0.607941 0.047 Uiso 0.494(3) 1 calc R U P A 2
C22A C 0.3441(19) -0.0711(10) 0.6737(11) 0.039(4) Uani 0.494(3) 1 d . . P A 2
H22D H 0.418523 -0.057686 0.712743 0.059 Uiso 0.494(3) 1 calc R U P A 2
H22E H 0.333333 -0.128056 0.637174 0.059 Uiso 0.494(3) 1 calc R U P A 2
H22F H 0.288184 -0.074795 0.698255 0.059 Uiso 0.494(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.031(2) 2_666 ?
Cu1 N1 2.031(2) . ?
Cu1 N2 2.030(2) 2_666 ?
Cu1 N2 2.030(2) . ?
Cu2 N3 2.021(2) . ?
Cu2 N5 2.034(2) . ?
Cu2 N4 2.041(2) . ?
Cu2 N6 2.038(2) . ?
Si3 C78 1.843(3) . ?
Si3 C79 1.892(3) . ?
Si3 C85 1.891(3) . ?
Si3 C82 1.882(4) . ?
Si2 C67 1.851(3) . ?
Si2 C71 1.887(3) . ?
Si2 C74 1.890(3) . ?
Si2 C68 1.892(3) . ?
Si1 C20 1.899(4) . ?
Si1 C21 1.901(7) . ?
Si1 C27 1.886(6) . ?
Si1 C24 1.872(6) . ?
N3 C31 1.381(3) . ?
N3 C38 1.383(3) . ?
N1 C2 1.383(3) . ?
N1 C9 1.379(3) . ?
N5 C49 1.381(3) . ?
N5 C56 1.377(3) . ?
N4 C40 1.379(3) . ?
N4 C47 1.388(3) . ?
N2 C11 1.378(3) . ?
N2 C18 1.383(3) . ?
N6 C65 1.383(3) . ?
N6 C58 1.376(4) . ?
C32 C33 1.402(4) . ?
C32 C31 1.461(4) . ?
C32 C37 1.396(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C31 C30 1.407(4) . ?
C38 C37 1.446(4) . ?
C38 C39 1.383(4) . ?
C37 C36 1.400(4) . ?
C40 C39 1.373(4) . ?
C40 C41 1.445(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.416(4) . ?
C1 C2 1.398(4) . ?
C1 C18 1.403(4) 2_666 ?
C1 C19 1.443(4) . ?
C46 C47 1.461(4) . ?
C46 C41 1.393(4) . ?
C46 C45 1.409(4) . ?
C39 H39 0.9500 . ?
C48 C47 1.398(4) . ?
C48 C77 1.437(4) . ?
C48 C49 1.411(4) . ?
C50 C51 1.407(4) . ?
C50 C49 1.457(4) . ?
C50 C55 1.403(4) . ?
C2 C3 1.468(4) . ?
C11 C10 1.370(4) . ?
C11 C12 1.437(4) . ?
C30 C66 1.442(4) . ?
C30 C65 1.398(4) . ?
C41 C42 1.405(4) . ?
C77 C78 1.210(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(4) . ?
C66 C67 1.206(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.368(4) . ?
C18 C17 1.471(4) . ?
C10 H10 0.9500 . ?
C10 C9 1.361(4) . ?
C56 C57 1.380(4) . ?
C56 C55 1.445(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.375(4) . ?
C55 C54 1.396(4) . ?
C9 C8 1.447(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.404(4) . ?
C54 H54 0.9500 . ?
C54 C53 1.389(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.394(4) . ?
C65 C64 1.460(4) . ?
C64 C59 1.396(4) . ?
C64 C63 1.406(4) . ?
C35 H35 0.9500 . ?
C58 C59 1.449(4) . ?
C17 C12 1.390(5) . ?
C17 C16 1.403(4) . ?
C12 C13 1.409(4) . ?
C59 C60 1.401(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C71 H71 1.0000 . ?
C71 C73 1.533(4) . ?
C71 C72 1.524(5) . ?
C19 C20 1.200(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C74 1.533(4) . ?
C53 H53 0.9500 . ?
C74 H74 1.0000 . ?
C74 C75 1.534(4) . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.367(6) . ?
C8 C3 1.393(5) . ?
C8 C7 1.399(4) . ?
C3 C4 1.403(5) . ?
C68 H68 1.0000 . ?
C68 C70 1.548(5) . ?
C68 C69 1.505(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(8) . ?
C79 H79 1.0000 . ?
C79 C80 1.519(5) . ?
C79 C81 1.520(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.396(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.397(5) . ?
C85 H85 1.0000 . ?
C85 C86 1.529(5) . ?
C85 C87 1.505(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.377(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.381(7) . ?
C82 H82 1.0000 . ?
C82 C83 1.497(6) . ?
C82 C84 1.530(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C20 Si1A 1.914(4) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C62 H62 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C21 1.51(2) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.355(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C23 1.526(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C27 1.552(9) . ?
C27 H27 1.0000 . ?
C27 C29 1.527(9) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.560(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C26 1.524(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si1A C24A 1.870(7) . ?
Si1A C27A 1.882(7) . ?
Si1A C21A 1.891(9) . ?
C24A H24A 1.0000 . ?
C24A C26A 1.384(11) . ?
C24A C25A 1.528(9) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27A H27A 1.0000 . ?
C27A C29A 1.540(11) . ?
C27A C28A 1.553(10) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C23A C21A 1.503(12) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.61(2) . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 180.00(13) 2_666 . ?
N2 Cu1 N1 92.65(9) . . ?
N2 Cu1 N1 92.66(9) 2_666 2_666 ?
N2 Cu1 N1 87.35(9) 2_666 . ?
N2 Cu1 N1 87.35(9) . 2_666 ?
N2 Cu1 N2 180.0 2_666 . ?
N3 Cu2 N5 179.77(9) . . ?
N3 Cu2 N4 92.63(9) . . ?
N3 Cu2 N6 87.63(9) . . ?
N5 Cu2 N4 87.29(9) . . ?
N5 Cu2 N6 92.45(9) . . ?
N6 Cu2 N4 179.31(8) . . ?
C78 Si3 C79 110.37(13) . . ?
C78 Si3 C85 106.85(14) . . ?
C78 Si3 C82 109.32(14) . . ?
C85 Si3 C79 113.69(16) . . ?
C82 Si3 C79 108.48(16) . . ?
C82 Si3 C85 108.03(17) . . ?
C67 Si2 C71 109.10(14) . . ?
C67 Si2 C74 109.47(13) . . ?
C67 Si2 C68 105.26(13) . . ?
C71 Si2 C74 108.22(14) . . ?
C71 Si2 C68 115.95(14) . . ?
C74 Si2 C68 108.70(15) . . ?
C21 Si1 C20 102.7(3) . . ?
C27 Si1 C20 102.7(2) . . ?
C27 Si1 C21 115.4(3) . . ?
C24 Si1 C20 120.3(3) . . ?
C24 Si1 C21 108.6(3) . . ?
C24 Si1 C27 107.4(3) . . ?
C31 N3 Cu2 129.50(18) . . ?
C31 N3 C38 106.4(2) . . ?
C38 N3 Cu2 123.97(17) . . ?
C2 N1 Cu1 129.45(18) . . ?
C9 N1 Cu1 123.43(19) . . ?
C9 N1 C2 107.1(2) . . ?
C49 N5 Cu2 129.31(19) . . ?
C56 N5 Cu2 123.76(18) . . ?
C56 N5 C49 106.9(2) . . ?
C40 N4 Cu2 123.55(17) . . ?
C40 N4 C47 106.7(2) . . ?
C47 N4 Cu2 129.56(18) . . ?
C11 N2 Cu1 123.59(19) . . ?
C11 N2 C18 106.8(2) . . ?
C18 N2 Cu1 129.57(19) . . ?
C65 N6 Cu2 128.83(19) . . ?
C58 N6 Cu2 123.88(18) . . ?
C58 N6 C65 107.2(2) . . ?
C33 C32 C31 134.2(2) . . ?
C37 C32 C33 119.3(2) . . ?
C37 C32 C31 106.3(2) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(2) . . ?
C34 C33 H33 120.6 . . ?
N3 C31 C32 110.1(2) . . ?
N3 C31 C30 124.7(2) . . ?
C30 C31 C32 125.2(2) . . ?
N3 C38 C37 110.8(2) . . ?
N3 C38 C39 126.3(2) . . ?
C39 C38 C37 122.9(2) . . ?
C32 C37 C38 106.3(2) . . ?
C32 C37 C36 122.1(2) . . ?
C36 C37 C38 131.6(2) . . ?
N4 C40 C41 110.4(2) . . ?
C39 C40 N4 126.7(2) . . ?
C39 C40 C41 122.9(3) . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C2 C1 C18 124.4(3) . 2_666 ?
C2 C1 C19 117.9(3) . . ?
C18 C1 C19 117.7(3) 2_666 . ?
C41 C46 C47 106.1(2) . . ?
C41 C46 C45 119.1(3) . . ?
C45 C46 C47 134.7(3) . . ?
C38 C39 H39 116.6 . . ?
C40 C39 C38 126.7(3) . . ?
C40 C39 H39 116.6 . . ?
C47 C48 C77 117.9(2) . . ?
C47 C48 C49 124.2(2) . . ?
C49 C48 C77 117.7(2) . . ?
N4 C47 C46 109.8(2) . . ?
N4 C47 C48 124.2(2) . . ?
C48 C47 C46 126.0(2) . . ?
C51 C50 C49 135.1(3) . . ?
C55 C50 C51 118.7(3) . . ?
C55 C50 C49 106.0(2) . . ?
N1 C2 C1 124.7(2) . . ?
N1 C2 C3 109.5(3) . . ?
C1 C2 C3 125.9(3) . . ?
N2 C11 C12 110.4(3) . . ?
C10 C11 N2 126.2(2) . . ?
C10 C11 C12 123.3(3) . . ?
C31 C30 C66 117.5(2) . . ?
C65 C30 C31 123.6(2) . . ?
C65 C30 C66 118.8(2) . . ?
C46 C41 C40 106.9(2) . . ?
C46 C41 C42 122.1(2) . . ?
C42 C41 C40 131.0(3) . . ?
C78 C77 C48 175.3(3) . . ?
C50 C51 H51 120.6 . . ?
C52 C51 C50 118.9(3) . . ?
C52 C51 H51 120.6 . . ?
N5 C49 C48 124.8(2) . . ?
N5 C49 C50 110.0(2) . . ?
C48 C49 C50 125.2(2) . . ?
C77 C78 Si3 174.5(3) . . ?
C67 C66 C30 175.9(3) . . ?
C37 C36 H36 121.1 . . ?
C35 C36 C37 117.9(3) . . ?
C35 C36 H36 121.1 . . ?
N2 C18 C1 124.5(2) . 2_666 ?
N2 C18 C17 109.7(3) . . ?
C1 C18 C17 125.8(3) 2_666 . ?
C11 C10 H10 116.2 . . ?
C9 C10 C11 127.6(3) . . ?
C9 C10 H10 116.2 . . ?
N5 C56 C57 126.2(3) . . ?
N5 C56 C55 110.5(2) . . ?
C57 C56 C55 123.3(3) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 C46 118.8(3) . . ?
C44 C45 H45 120.6 . . ?
C56 C57 H57 116.3 . . ?
C58 C57 C56 127.3(3) . . ?
C58 C57 H57 116.3 . . ?
C50 C55 C56 106.5(2) . . ?
C54 C55 C50 122.4(3) . . ?
C54 C55 C56 131.1(3) . . ?
N1 C9 C8 110.3(3) . . ?
C10 C9 N1 126.5(3) . . ?
C10 C9 C8 123.2(3) . . ?
C51 C52 H52 119.0 . . ?
C51 C52 C53 121.9(3) . . ?
C53 C52 H52 119.0 . . ?
C55 C54 H54 121.0 . . ?
C53 C54 C55 118.0(3) . . ?
C53 C54 H54 121.0 . . ?
C45 C44 H44 119.2 . . ?
C45 C44 C43 121.7(3) . . ?
C43 C44 H44 119.2 . . ?
N6 C65 C30 125.0(2) . . ?
N6 C65 C64 109.7(2) . . ?
C30 C65 C64 125.3(3) . . ?
C66 C67 Si2 174.7(3) . . ?
C59 C64 C65 106.2(2) . . ?
C59 C64 C63 119.2(3) . . ?
C63 C64 C65 134.5(3) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.6 . . ?
N6 C58 C59 110.2(2) . . ?
C57 C58 N6 126.0(2) . . ?
C57 C58 C59 123.8(3) . . ?
C12 C17 C18 105.7(3) . . ?
C12 C17 C16 119.4(3) . . ?
C16 C17 C18 134.9(4) . . ?
C17 C12 C11 107.4(3) . . ?
C17 C12 C13 121.5(3) . . ?
C13 C12 C11 131.1(4) . . ?
C64 C59 C58 106.7(3) . . ?
C64 C59 C60 122.3(3) . . ?
C60 C59 C58 131.1(3) . . ?
C41 C42 H42 121.2 . . ?
C43 C42 C41 117.7(3) . . ?
C43 C42 H42 121.2 . . ?
Si2 C71 H71 105.4 . . ?
C73 C71 Si2 112.9(2) . . ?
C73 C71 H71 105.4 . . ?
C72 C71 Si2 116.9(2) . . ?
C72 C71 H71 105.4 . . ?
C72 C71 C73 109.7(3) . . ?
C20 C19 C1 178.9(3) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.0 . . ?
Si2 C74 H74 106.6 . . ?
C76 C74 Si2 111.9(2) . . ?
C76 C74 H74 106.6 . . ?
C76 C74 C75 110.6(3) . . ?
C75 C74 Si2 114.1(2) . . ?
C75 C74 H74 106.6 . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 117.9(4) . . ?
C14 C13 H13 121.0 . . ?
C3 C8 C9 106.7(3) . . ?
C3 C8 C7 121.7(4) . . ?
C7 C8 C9 131.5(4) . . ?
C8 C3 C2 106.3(3) . . ?
C8 C3 C4 119.1(3) . . ?
C4 C3 C2 134.6(4) . . ?
Si2 C68 H68 106.3 . . ?
C70 C68 Si2 113.3(2) . . ?
C70 C68 H68 106.3 . . ?
C69 C68 Si2 112.8(2) . . ?
C69 C68 H68 106.3 . . ?
C69 C68 C70 111.1(3) . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C17 C16 H16 121.0 . . ?
C15 C16 C17 117.9(5) . . ?
C15 C16 H16 121.0 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
Si3 C79 H79 106.3 . . ?
C80 C79 Si3 113.2(2) . . ?
C80 C79 H79 106.3 . . ?
C80 C79 C81 109.4(3) . . ?
C81 C79 Si3 114.7(3) . . ?
C81 C79 H79 106.3 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C59 C60 H60 121.2 . . ?
C61 C60 C59 117.5(3) . . ?
C61 C60 H60 121.2 . . ?
C60 C61 H61 119.8 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61 119.8 . . ?
Si3 C85 H85 105.2 . . ?
C86 C85 Si3 112.4(2) . . ?
C86 C85 H85 105.2 . . ?
C87 C85 Si3 115.7(3) . . ?
C87 C85 H85 105.2 . . ?
C87 C85 C86 112.1(3) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 C64 118.7(3) . . ?
C62 C63 H63 120.7 . . ?
C8 C7 H7 121.4 . . ?
C6 C7 C8 117.3(5) . . ?
C6 C7 H7 121.4 . . ?
Si3 C82 H82 105.5 . . ?
C83 C82 Si3 119.3(3) . . ?
C83 C82 H82 105.5 . . ?
C83 C82 C84 106.9(3) . . ?
C84 C82 Si3 112.9(3) . . ?
C84 C82 H82 105.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C19 C20 Si1 167.6(5) . . ?
C19 C20 Si1A 165.2(5) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 121.9(3) . . ?
C63 C62 H62 119.0 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 H15 118.8 . . ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
Si1 C21 H21 106.3 . . ?
C22 C21 Si1 111.6(9) . . ?
C22 C21 H21 106.3 . . ?
C22 C21 C23 111.4(11) . . ?
C23 C21 Si1 114.5(5) . . ?
C23 C21 H21 106.3 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
Si1 C27 H27 106.0 . . ?
C28 C27 Si1 113.9(5) . . ?
C28 C27 H27 106.0 . . ?
C29 C27 Si1 114.9(4) . . ?
C29 C27 C28 109.3(5) . . ?
C29 C27 H27 106.0 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24 106.2 . . ?
C25 C24 Si1 114.2(4) . . ?
C25 C24 H24 106.2 . . ?
C26 C24 Si1 113.6(4) . . ?
C26 C24 C25 109.9(5) . . ?
C26 C24 H24 106.2 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24A Si1A C20 119.6(3) . . ?
C24A Si1A C27A 110.5(3) . . ?
C24A Si1A C21A 108.0(4) . . ?
C27A Si1A C20 101.4(3) . . ?
C27A Si1A C21A 115.1(4) . . ?
C21A Si1A C20 102.3(3) . . ?
Si1A C24A H24A 103.3 . . ?
C26A C24A Si1A 118.0(6) . . ?
C26A C24A H24A 103.3 . . ?
C26A C24A C25A 113.3(7) . . ?
C25A C24A Si1A 113.3(5) . . ?
C25A C24A H24A 103.3 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si1A C27A H27A 105.4 . . ?
C29A C27A Si1A 113.5(5) . . ?
C29A C27A H27A 105.4 . . ?
C29A C27A C28A 110.7(6) . . ?
C28A C27A Si1A 115.4(5) . . ?
C28A C27A H27A 105.4 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
Si1A C21A H21A 106.2 . . ?
C23A C21A Si1A 115.2(5) . . ?
C23A C21A H21A 106.2 . . ?
C23A C21A C22A 110.9(9) . . ?
C22A C21A Si1A 111.4(8) . . ?
C22A C21A H21A 106.2 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C1 -2.5(4) . . . . ?
Cu1 N1 C2 C3 179.35(18) . . . . ?
Cu1 N1 C9 C10 0.9(4) . . . . ?
Cu1 N1 C9 C8 -179.54(18) . . . . ?
Cu1 N2 C11 C10 -0.2(4) . . . . ?
Cu1 N2 C11 C12 177.94(17) . . . . ?
Cu1 N2 C18 C1 2.4(4) . . . 2_666 ?
Cu1 N2 C18 C17 -177.46(17) . . . . ?
Cu2 N3 C31 C32 173.46(17) . . . . ?
Cu2 N3 C31 C30 -5.5(4) . . . . ?
Cu2 N3 C38 C37 -174.74(17) . . . . ?
Cu2 N3 C38 C39 5.3(4) . . . . ?
Cu2 N5 C49 C48 2.3(4) . . . . ?
Cu2 N5 C49 C50 -178.06(17) . . . . ?
Cu2 N5 C56 C57 -5.5(4) . . . . ?
Cu2 N5 C56 C55 177.65(16) . . . . ?
Cu2 N4 C40 C39 1.0(4) . . . . ?
Cu2 N4 C40 C41 177.85(16) . . . . ?
Cu2 N4 C47 C46 -178.32(16) . . . . ?
Cu2 N4 C47 C48 -0.2(4) . . . . ?
Cu2 N6 C65 C30 5.8(4) . . . . ?
Cu2 N6 C65 C64 -173.73(19) . . . . ?
Cu2 N6 C58 C57 -6.8(4) . . . . ?
Cu2 N6 C58 C59 174.33(18) . . . . ?
N3 C31 C30 C66 -165.8(2) . . . . ?
N3 C31 C30 C65 10.1(4) . . . . ?
N3 C38 C37 C32 -0.1(3) . . . . ?
N3 C38 C37 C36 177.2(3) . . . . ?
N3 C38 C39 C40 -2.7(4) . . . . ?
N1 C2 C3 C8 1.0(3) . . . . ?
N1 C2 C3 C4 -177.1(3) . . . . ?
N1 C9 C8 C3 -0.4(3) . . . . ?
N1 C9 C8 C7 177.9(3) . . . . ?
N5 C56 C57 C58 2.4(5) . . . . ?
N5 C56 C55 C50 1.8(3) . . . . ?
N5 C56 C55 C54 -176.1(3) . . . . ?
N4 C40 C39 C38 -0.8(4) . . . . ?
N4 C40 C41 C46 -0.5(3) . . . . ?
N4 C40 C41 C42 178.0(3) . . . . ?
N2 C11 C10 C9 1.5(5) . . . . ?
N2 C11 C12 C17 -0.2(3) . . . . ?
N2 C11 C12 C13 -178.5(3) . . . . ?
N2 C18 C17 C12 -0.7(3) . . . . ?
N2 C18 C17 C16 179.1(3) . . . . ?
N6 C65 C64 C59 -1.9(3) . . . . ?
N6 C65 C64 C63 175.0(4) . . . . ?
N6 C58 C59 C64 0.9(3) . . . . ?
N6 C58 C59 C60 -178.2(3) . . . . ?
C32 C33 C34 C35 -0.3(4) . . . . ?
C32 C31 C30 C66 15.4(4) . . . . ?
C32 C31 C30 C65 -168.7(3) . . . . ?
C32 C37 C36 C35 1.0(4) . . . . ?
C33 C32 C31 N3 -172.4(3) . . . . ?
C33 C32 C31 C30 6.6(5) . . . . ?
C33 C32 C37 C38 174.4(2) . . . . ?
C33 C32 C37 C36 -3.2(4) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C31 N3 C38 C37 1.8(3) . . . . ?
C31 N3 C38 C39 -178.2(2) . . . . ?
C31 C32 C33 C34 177.4(3) . . . . ?
C31 C32 C37 C38 -1.6(3) . . . . ?
C31 C32 C37 C36 -179.2(2) . . . . ?
C31 C30 C65 N6 -10.3(4) . . . . ?
C31 C30 C65 C64 169.2(3) . . . . ?
C38 N3 C31 C32 -2.8(3) . . . . ?
C38 N3 C31 C30 178.2(2) . . . . ?
C38 C37 C36 C35 -175.9(3) . . . . ?
C37 C32 C33 C34 2.7(4) . . . . ?
C37 C32 C31 N3 2.8(3) . . . . ?
C37 C32 C31 C30 -178.2(2) . . . . ?
C37 C38 C39 C40 177.4(2) . . . . ?
C37 C36 C35 C34 1.5(4) . . . . ?
C40 N4 C47 C46 -3.0(3) . . . . ?
C40 N4 C47 C48 175.2(2) . . . . ?
C40 C41 C42 C43 -177.5(3) . . . . ?
C1 C2 C3 C8 -177.1(3) . . . . ?
C1 C2 C3 C4 4.9(5) . . . . ?
C1 C18 C17 C12 179.5(3) 2_666 . . . ?
C1 C18 C17 C16 -0.7(5) 2_666 . . . ?
C46 C41 C42 C43 0.7(4) . . . . ?
C46 C45 C44 C43 -0.5(4) . . . . ?
C39 C38 C37 C32 179.9(2) . . . . ?
C39 C38 C37 C36 -2.8(4) . . . . ?
C39 C40 C41 C46 176.5(2) . . . . ?
C39 C40 C41 C42 -5.1(5) . . . . ?
C47 N4 C40 C39 -174.6(2) . . . . ?
C47 N4 C40 C41 2.2(3) . . . . ?
C47 C46 C41 C40 -1.3(3) . . . . ?
C47 C46 C41 C42 -180.0(2) . . . . ?
C47 C46 C45 C44 179.2(3) . . . . ?
C47 C48 C49 N5 -8.9(4) . . . . ?
C47 C48 C49 C50 171.6(2) . . . . ?
C50 C51 C52 C53 0.8(4) . . . . ?
C50 C55 C54 C53 0.5(4) . . . . ?
C2 N1 C9 C10 -178.5(3) . . . . ?
C2 N1 C9 C8 1.0(3) . . . . ?
C2 C3 C4 C5 178.3(3) . . . . ?
C11 N2 C18 C1 -179.6(2) . . . 2_666 ?
C11 N2 C18 C17 0.5(3) . . . . ?
C11 C10 C9 N1 -2.0(5) . . . . ?
C11 C10 C9 C8 178.6(3) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C30 C65 C64 C59 178.7(3) . . . . ?
C30 C65 C64 C63 -4.5(6) . . . . ?
C41 C40 C39 C38 -177.3(3) . . . . ?
C41 C46 C47 N4 2.7(3) . . . . ?
C41 C46 C47 C48 -175.4(2) . . . . ?
C41 C46 C45 C44 1.5(4) . . . . ?
C41 C42 C43 C44 0.4(4) . . . . ?
C77 C48 C47 N4 -166.8(2) . . . . ?
C77 C48 C47 C46 11.1(4) . . . . ?
C77 C48 C49 N5 165.6(2) . . . . ?
C77 C48 C49 C50 -13.9(4) . . . . ?
C51 C50 C49 N5 175.2(3) . . . . ?
C51 C50 C49 C48 -5.2(5) . . . . ?
C51 C50 C55 C56 -177.4(2) . . . . ?
C51 C50 C55 C54 0.8(4) . . . . ?
C51 C52 C53 C54 0.4(5) . . . . ?
C49 N5 C56 C57 174.5(3) . . . . ?
C49 N5 C56 C55 -2.3(3) . . . . ?
C49 C48 C47 N4 7.7(4) . . . . ?
C49 C48 C47 C46 -174.4(2) . . . . ?
C49 C50 C51 C52 -176.9(3) . . . . ?
C49 C50 C55 C56 -0.6(3) . . . . ?
C49 C50 C55 C54 177.5(2) . . . . ?
C78 Si3 C79 C80 45.8(3) . . . . ?
C78 Si3 C79 C81 -80.6(3) . . . . ?
C78 Si3 C85 C86 177.3(3) . . . . ?
C78 Si3 C85 C87 46.8(3) . . . . ?
C78 Si3 C82 C83 -56.5(3) . . . . ?
C78 Si3 C82 C84 70.4(3) . . . . ?
C66 C30 C65 N6 165.6(2) . . . . ?
C66 C30 C65 C64 -15.0(4) . . . . ?
C18 N2 C11 C10 -178.3(2) . . . . ?
C18 N2 C11 C12 -0.2(3) . . . . ?
C18 C1 C2 N1 4.0(4) 2_666 . . . ?
C18 C1 C2 C3 -178.2(3) 2_666 . . . ?
C18 C17 C12 C11 0.5(3) . . . . ?
C18 C17 C12 C13 179.0(3) . . . . ?
C18 C17 C16 C15 -179.9(3) . . . . ?
C10 C11 C12 C17 177.9(3) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C9 C8 C3 179.2(3) . . . . ?
C10 C9 C8 C7 -2.5(5) . . . . ?
C56 N5 C49 C48 -177.7(2) . . . . ?
C56 N5 C49 C50 1.9(3) . . . . ?
C56 C57 C58 N6 4.5(5) . . . . ?
C56 C57 C58 C59 -176.8(3) . . . . ?
C56 C55 C54 C53 178.1(3) . . . . ?
C45 C46 C47 N4 -175.1(3) . . . . ?
C45 C46 C47 C48 6.8(5) . . . . ?
C45 C46 C41 C40 176.9(2) . . . . ?
C45 C46 C41 C42 -1.7(4) . . . . ?
C45 C44 C43 C42 -0.5(5) . . . . ?
C57 C56 C55 C50 -175.1(2) . . . . ?
C57 C56 C55 C54 7.0(5) . . . . ?
C57 C58 C59 C64 -178.0(3) . . . . ?
C57 C58 C59 C60 2.9(5) . . . . ?
C55 C50 C51 C52 -1.4(4) . . . . ?
C55 C50 C49 N5 -0.8(3) . . . . ?
C55 C50 C49 C48 178.8(2) . . . . ?
C55 C56 C57 C58 178.9(3) . . . . ?
C55 C54 C53 C52 -1.1(4) . . . . ?
C9 N1 C2 C1 176.9(2) . . . . ?
C9 N1 C2 C3 -1.2(3) . . . . ?
C9 C8 C3 C2 -0.4(3) . . . . ?
C9 C8 C3 C4 178.0(3) . . . . ?
C9 C8 C7 C6 -177.1(3) . . . . ?
C65 N6 C58 C57 176.8(3) . . . . ?
C65 N6 C58 C59 -2.0(3) . . . . ?
C65 C64 C59 C58 0.6(3) . . . . ?
C65 C64 C59 C60 179.8(3) . . . . ?
C65 C64 C63 C62 -178.3(4) . . . . ?
C67 Si2 C71 C73 178.5(2) . . . . ?
C67 Si2 C71 C72 -52.7(3) . . . . ?
C67 Si2 C74 C76 55.5(2) . . . . ?
C67 Si2 C74 C75 -71.0(2) . . . . ?
C67 Si2 C68 C70 -162.7(2) . . . . ?
C67 Si2 C68 C69 69.9(3) . . . . ?
C64 C59 C60 C61 -1.2(5) . . . . ?
C64 C63 C62 C61 0.2(7) . . . . ?
C58 N6 C65 C30 -178.1(3) . . . . ?
C58 N6 C65 C64 2.4(3) . . . . ?
C58 C59 C60 C61 177.8(3) . . . . ?
C17 C12 C13 C14 0.8(4) . . . . ?
C17 C16 C15 C14 1.2(6) . . . . ?
C12 C11 C10 C9 -176.3(3) . . . . ?
C12 C17 C16 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C59 C64 C63 C62 -1.8(6) . . . . ?
C59 C60 C61 C62 -0.4(6) . . . . ?
C71 Si2 C74 C76 174.34(19) . . . . ?
C71 Si2 C74 C75 47.8(2) . . . . ?
C71 Si2 C68 C70 76.7(3) . . . . ?
C71 Si2 C68 C69 -50.7(3) . . . . ?
C19 C1 C2 N1 -174.7(2) . . . . ?
C19 C1 C2 C3 3.1(4) . . . . ?
C74 Si2 C71 C73 59.5(3) . . . . ?
C74 Si2 C71 C72 -171.7(2) . . . . ?
C74 Si2 C68 C70 -45.5(3) . . . . ?
C74 Si2 C68 C69 -172.9(2) . . . . ?
C13 C14 C15 C16 -1.2(6) . . . . ?
C8 C3 C4 C5 0.5(5) . . . . ?
C8 C7 C6 C5 -1.5(6) . . . . ?
C3 C8 C7 C6 0.9(5) . . . . ?
C3 C4 C5 C6 -1.0(6) . . . . ?
C68 Si2 C71 C73 -62.9(3) . . . . ?
C68 Si2 C71 C72 65.9(3) . . . . ?
C68 Si2 C74 C76 -58.9(2) . . . . ?
C68 Si2 C74 C75 174.5(2) . . . . ?
C16 C17 C12 C11 -179.3(3) . . . . ?
C16 C17 C12 C13 -0.8(4) . . . . ?
C79 Si3 C85 C86 55.3(3) . . . . ?
C79 Si3 C85 C87 -75.2(3) . . . . ?
C79 Si3 C82 C83 63.9(3) . . . . ?
C79 Si3 C82 C84 -169.2(3) . . . . ?
C60 C61 C62 C63 0.9(7) . . . . ?
C85 Si3 C79 C80 165.9(3) . . . . ?
C85 Si3 C79 C81 39.4(3) . . . . ?
C85 Si3 C82 C83 -172.4(3) . . . . ?
C85 Si3 C82 C84 -45.5(3) . . . . ?
C63 C64 C59 C58 -176.8(3) . . . . ?
C63 C64 C59 C60 2.4(5) . . . . ?
C7 C8 C3 C2 -178.9(3) . . . . ?
C7 C8 C3 C4 -0.5(5) . . . . ?
C7 C6 C5 C4 1.5(7) . . . . ?
C82 Si3 C79 C80 -73.9(3) . . . . ?
C82 Si3 C79 C81 159.6(3) . . . . ?
C82 Si3 C85 C86 -65.1(3) . . . . ?
C82 Si3 C85 C87 164.3(3) . . . . ?
C20 Si1 C27 C28 170.2(5) . . . . ?
C20 Si1 C27 C29 -62.6(5) . . . . ?
C20 Si1 C24 C25 70.2(4) . . . . ?
C20 Si1 C24 C26 -57.0(5) . . . . ?
C20 Si1A C24A C26A 75.2(6) . . . . ?
C20 Si1A C24A C25A -60.6(7) . . . . ?
C20 Si1A C27A C29A 161.5(6) . . . . ?
C20 Si1A C27A C28A 32.2(6) . . . . ?
C20 Si1A C21A C23A -63.2(6) . . . . ?
C20 Si1A C21A C22A 169.4(9) . . . . ?
C21 Si1 C20 C19 124.4(14) . . . . ?
C21 Si1 C27 C28 -78.9(6) . . . . ?
C21 Si1 C27 C29 48.3(5) . . . . ?
C21 Si1 C24 C25 -47.6(5) . . . . ?
C21 Si1 C24 C26 -174.7(4) . . . . ?
C27 Si1 C20 C19 -115.5(14) . . . . ?
C27 Si1 C24 C25 -173.1(4) . . . . ?
C27 Si1 C24 C26 59.8(5) . . . . ?
C24 Si1 C20 C19 3.6(15) . . . . ?
C24 Si1 C27 C28 42.4(6) . . . . ?
C24 Si1 C27 C29 169.6(4) . . . . ?
C24A Si1A C27A C29A -70.7(7) . . . . ?
C24A Si1A C27A C28A 160.0(5) . . . . ?
C24A Si1A C21A C23A 169.8(5) . . . . ?
C24A Si1A C21A C22A 42.3(10) . . . . ?
C27A Si1A C24A C26A -41.9(7) . . . . ?
C27A Si1A C24A C25A -177.6(5) . . . . ?
C27A Si1A C21A C23A 45.8(7) . . . . ?
C27A Si1A C21A C22A -81.6(10) . . . . ?
C21A Si1A C24A C26A -168.6(6) . . . . ?
C21A Si1A C24A C25A 55.7(6) . . . . ?
C21A Si1A C27A C29A 51.9(7) . . . . ?
C21A Si1A C27A C28A -77.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
