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#$Date: 2024-02-04 14:03:52 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289532 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/46/7714608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7714608
loop_
_publ_author_name
'Bücker, Anna'
'Wölper, Christoph'
'Siera, Hannah'
'Haberhauer, Gebhard'
'Schulz, Stephan'
_publ_section_title
;
 Multiple ethylene activation by heteroleptic L(Cl)Ga-substituted
 germylenes.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              640
_journal_page_last               646
_journal_paper_doi               10.1039/d3dt03944g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C104 H170 Cl2 Ga2 Ge2 N6 Si2'
_chemical_formula_weight         1916.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-03-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.082(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.3921(14)
_cell_length_b                   14.6446(7)
_cell_length_c                   29.8421(15)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.62
_cell_measurement_theta_min      3.49
_cell_volume                     11012.7(10)
_computing_cell_refinement       'Bruker APEX3(v2017.3-0)'
_computing_data_collection       'Bruker APEX3(v2017.3-0)'
_computing_data_reduction        'Bruker APEX3(v2017.3-0)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'Bruker APEX3(v2017.3-0)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture (Photon II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 3/Queen'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            617598
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.083
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       block
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.138
_refine_diff_density_max         1.132
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         23964
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+14.6458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1056
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21947
_reflns_number_total             23964
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03944g2.cif
_cod_data_source_block           ab279m_sq
_cod_depositor_comments
'Adding full bibliography for 7714607--7714609.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714608
_publ_section_acknowledgement
;
We thank Dr. Alexander Gelhaar for the collection of the diffraction data
;
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.611
_shelx_estimated_absorpt_t_max   0.754
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ge1 Ge 0.79990(2) 0.82455(2) 0.28303(2) 0.02060(6) Uani 1 1 d . . . . .
Ga1 Ga 0.88252(2) 1.09911(2) 0.26073(2) 0.02106(6) Uani 1 1 d . . . . .
Cl1 Cl 0.95133(2) 1.03347(4) 0.25289(2) 0.03061(12) Uani 1 1 d . . . . .
Si1 Si 0.82514(3) 0.61573(4) 0.31119(3) 0.02990(14) Uani 1 1 d . . . . .
N1 N 0.91520(7) 1.18609(12) 0.31423(7) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.96669(10) 1.32643(16) 0.34680(9) 0.0321(5) Uani 1 1 d . . . . .
H1A H 1.003488 1.304836 0.359182 0.048 Uiso 1 1 calc R U . . .
H1B H 0.953537 1.324089 0.372946 0.048 Uiso 1 1 calc R U . . .
H1C H 0.965123 1.389448 0.335266 0.048 Uiso 1 1 calc R U . . .
C01O C 0.71269(11) 0.96715(17) 0.15400(10) 0.0367(6) Uani 1 1 d . . . . .
H01A H 0.733089 0.980585 0.134166 0.055 Uiso 1 1 calc R U . . .
H01B H 0.735780 0.972944 0.188581 0.055 Uiso 1 1 calc R U . . .
H01C H 0.683129 1.010308 0.145907 0.055 Uiso 1 1 calc R U . . .
C01P C 0.74067(11) 0.76932(19) 0.14401(10) 0.0351(5) Uani 1 1 d . . . . .
H01D H 0.725493 0.710506 0.129541 0.053 Uiso 1 1 calc R U . . .
H01E H 0.764821 0.760125 0.178046 0.053 Uiso 1 1 calc R U . . .
H01F H 0.760287 0.795757 0.125863 0.053 Uiso 1 1 calc R U . . .
Ge2 Ge 0.70265(2) 0.81016(2) 0.25026(2) 0.02030(6) Uani 1 1 d . . . . .
Ga2 Ga 0.62635(2) 0.67694(2) 0.35484(2) 0.02207(6) Uani 1 1 d . . . . .
Cl2 Cl 0.56705(2) 0.58856(4) 0.29999(2) 0.02976(11) Uani 1 1 d . . . . .
Si2 Si 0.68623(3) 0.84845(4) 0.14134(2) 0.02613(13) Uani 1 1 d . . . . .
N2 N 0.85581(8) 1.18982(12) 0.20894(7) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.93275(9) 1.26631(15) 0.30527(9) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.84559(7) 0.72431(12) 0.30307(7) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.92056(9) 1.29985(15) 0.25805(9) 0.0280(5) Uani 1 1 d . . . . .
H3 H 0.941622 1.349612 0.255584 0.034 Uiso 1 1 calc R U . . .
N4 N 0.66071(7) 0.81509(12) 0.18355(7) 0.0232(4) Uani 1 1 d . . . . .
C4 C 0.88158(9) 1.26978(15) 0.21419(9) 0.0271(5) Uani 1 1 d . . . . .
N5 N 0.58539(8) 0.75238(14) 0.38181(7) 0.0280(4) Uani 1 1 d . . . . .
C5 C 0.86660(11) 1.33354(17) 0.17133(10) 0.0363(6) Uani 1 1 d . . . . .
H5A H 0.864809 1.299411 0.142475 0.054 Uiso 1 1 calc R U . . .
H5B H 0.893319 1.381877 0.178396 0.054 Uiso 1 1 calc R U . . .
H5C H 0.831897 1.360846 0.165193 0.054 Uiso 1 1 calc R U . . .
N6 N 0.65783(8) 0.59880(13) 0.41178(7) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.92363(10) 1.16054(15) 0.36340(8) 0.0267(5) Uani 1 1 d . . . . .
C7 C 0.88011(10) 1.16646(16) 0.37751(9) 0.0302(5) Uani 1 1 d . . . . .
C8 C 0.88824(12) 1.1421(2) 0.42500(10) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.859424 1.145277 0.435103 0.048 Uiso 1 1 calc R U . . .
C9 C 0.93733(13) 1.1133(2) 0.45779(10) 0.0428(6) Uani 1 1 d . . . . .
H9 H 0.942186 1.098203 0.490229 0.051 Uiso 1 1 calc R U . . .
C10 C 0.97914(11) 1.10656(19) 0.44338(9) 0.0379(6) Uani 1 1 d . . . . .
H10 H 1.012643 1.086427 0.466176 0.045 Uiso 1 1 calc R U . . .
C11 C 0.97356(10) 1.12862(16) 0.39597(9) 0.0299(5) Uani 1 1 d . . . . .
C12 C 0.82608(10) 1.20130(17) 0.34236(10) 0.0319(5) Uani 1 1 d . . . . .
H12 H 0.820556 1.178098 0.309208 0.038 Uiso 1 1 calc R U . . .
C13 C 0.77995(11) 1.16702(19) 0.35393(11) 0.0386(6) Uani 1 1 d . . . . .
H13A H 0.746417 1.184811 0.327716 0.058 Uiso 1 1 calc R U . . .
H13B H 0.782010 1.193809 0.384718 0.058 Uiso 1 1 calc R U . . .
H13C H 0.781691 1.100326 0.356833 0.058 Uiso 1 1 calc R U . . .
C14 C 0.82525(12) 1.30620(18) 0.33976(12) 0.0413(6) Uani 1 1 d . . . . .
H14A H 0.852048 1.327193 0.327950 0.062 Uiso 1 1 calc R U . . .
H14B H 0.833087 1.331423 0.372266 0.062 Uiso 1 1 calc R U . . .
H14C H 0.790082 1.326816 0.317394 0.062 Uiso 1 1 calc R U . . .
C15 C 1.02006(10) 1.11387(17) 0.38148(9) 0.0307(5) Uani 1 1 d . . . . .
H15 H 1.010743 1.140128 0.348211 0.037 Uiso 1 1 calc R U . . .
C16 C 1.03053(11) 1.01108(18) 0.37927(10) 0.0385(6) Uani 1 1 d . . . . .
H16A H 0.997976 0.980927 0.357366 0.058 Uiso 1 1 calc R U . . .
H16B H 1.041674 0.984720 0.411961 0.058 Uiso 1 1 calc R U . . .
H16C H 1.058605 1.002130 0.367079 0.058 Uiso 1 1 calc R U . . .
C17 C 1.07100(11) 1.1609(2) 0.41654(11) 0.0412(6) Uani 1 1 d . . . . .
H17A H 1.098357 1.157439 0.403103 0.062 Uiso 1 1 calc R U . . .
H17B H 1.083641 1.130177 0.448230 0.062 Uiso 1 1 calc R U . . .
H17C H 1.063413 1.225084 0.420581 0.062 Uiso 1 1 calc R U . . .
C18 C 0.81036(9) 1.17341(15) 0.16383(8) 0.0269(5) Uani 1 1 d . . . . .
C19 C 0.81724(10) 1.12783(16) 0.12514(9) 0.0306(5) Uani 1 1 d . . . . .
C20 C 0.77275(11) 1.11686(18) 0.08151(9) 0.0353(5) Uani 1 1 d . . . . .
H20 H 0.776489 1.085853 0.055071 0.042 Uiso 1 1 calc R U . . .
C21 C 0.72372(11) 1.15004(18) 0.07608(9) 0.0374(6) Uani 1 1 d . . . . .
H21 H 0.694269 1.143264 0.045893 0.045 Uiso 1 1 calc R U . . .
C22 C 0.71744(11) 1.19331(17) 0.11475(10) 0.0358(6) Uani 1 1 d . . . . .
H22 H 0.683353 1.215137 0.110868 0.043 Uiso 1 1 calc R U . . .
C023 C 0.63175(11) 0.8479(2) 0.07902(9) 0.0384(6) Uani 1 1 d . . . . .
H02A H 0.646951 0.856572 0.054558 0.058 Uiso 1 1 calc R U . . .
H02B H 0.606825 0.897590 0.076484 0.058 Uiso 1 1 calc R U . . .
H02C H 0.612991 0.789364 0.073413 0.058 Uiso 1 1 calc R U . . .
C23 C 0.76024(10) 1.20556(15) 0.15941(9) 0.0304(5) Uani 1 1 d . . . . .
C24 C 0.87021(11) 1.09130(19) 0.12874(9) 0.0362(6) Uani 1 1 d . . . . .
H24 H 0.898196 1.115179 0.159483 0.043 Uiso 1 1 calc R U . . .
C25 C 0.87048(12) 0.9868(2) 0.13175(12) 0.0482(7) Uani 1 1 d . . . . .
H25A H 0.845313 0.961735 0.100885 0.072 Uiso 1 1 calc R U . . .
H25B H 0.860114 0.967863 0.158275 0.072 Uiso 1 1 calc R U . . .
H25C H 0.906198 0.963964 0.138009 0.072 Uiso 1 1 calc R U . . .
C26 C 0.88409(13) 1.1213(3) 0.08619(11) 0.0552(9) Uani 1 1 d . . . . .
H26A H 0.859492 1.092815 0.056101 0.083 Uiso 1 1 calc R U . . .
H26B H 0.920476 1.102573 0.092228 0.083 Uiso 1 1 calc R U . . .
H26C H 0.881226 1.187921 0.082915 0.083 Uiso 1 1 calc R U . . .
C27 C 0.75040(10) 1.25173(18) 0.20049(11) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.785016 1.256506 0.229158 0.046 Uiso 1 1 calc R U . . .
C28 C 0.71225(11) 1.1973(2) 0.21570(11) 0.0424(6) Uani 1 1 d . . . . .
H28A H 0.678122 1.191413 0.187944 0.064 Uiso 1 1 calc R U . . .
H28B H 0.707004 1.228809 0.242431 0.064 Uiso 1 1 calc R U . . .
H28C H 0.727024 1.136386 0.226552 0.064 Uiso 1 1 calc R U . . .
C29 C 0.72797(16) 1.3484(2) 0.18635(16) 0.0634(10) Uani 1 1 d . . . . .
H29A H 0.694023 1.345155 0.158184 0.095 Uiso 1 1 calc R U . . .
H29B H 0.753060 1.385325 0.178004 0.095 Uiso 1 1 calc R U . . .
H29C H 0.722504 1.376547 0.213822 0.095 Uiso 1 1 calc R U . . .
C30 C 0.83381(9) 1.01220(14) 0.27202(8) 0.0242(4) Uani 1 1 d . . . . .
H30A H 0.841278 1.012039 0.307272 0.029 Uiso 1 1 calc R U . . .
H30B H 0.797118 1.034892 0.254758 0.029 Uiso 1 1 calc R U . . .
C31 C 0.83613(9) 0.91316(14) 0.25598(9) 0.0236(4) Uani 1 1 d . . . . .
H31A H 0.873767 0.894939 0.266293 0.028 Uiso 1 1 calc R U . . .
H31B H 0.819564 0.910162 0.219968 0.028 Uiso 1 1 calc R U . . .
C32 C 0.90159(9) 0.74067(15) 0.31765(10) 0.0299(5) Uani 1 1 d . . . . .
C33 C 0.93199(10) 0.76945(17) 0.36592(11) 0.0372(6) Uani 1 1 d . . . . .
C34 C 0.98651(11) 0.7800(2) 0.37975(13) 0.0504(8) Uani 1 1 d . . . . .
H34 H 1.007642 0.798923 0.412026 0.060 Uiso 1 1 calc R U . . .
C35 C 1.01029(11) 0.7637(2) 0.34783(16) 0.0576(10) Uani 1 1 d . . . . .
H35 H 1.047601 0.770875 0.358306 0.069 Uiso 1 1 calc R U . . .
C36 C 0.98054(12) 0.7370(2) 0.30060(14) 0.0505(8) Uani 1 1 d . . . . .
H36 H 0.997612 0.726268 0.278863 0.061 Uiso 1 1 calc R U . . .
C37 C 0.92559(10) 0.72563(17) 0.28427(11) 0.0371(6) Uani 1 1 d . . . . .
C38 C 0.90749(12) 0.7892(2) 0.40190(10) 0.0424(7) Uani 1 1 d . . . . .
H38 H 0.868524 0.777402 0.385334 0.051 Uiso 1 1 calc R U . . .
C39 C 0.92907(15) 0.7282(3) 0.44723(13) 0.0611(9) Uani 1 1 d . . . . .
H39A H 0.922550 0.664032 0.437423 0.092 Uiso 1 1 calc R U . . .
H39B H 0.911148 0.743273 0.468970 0.092 Uiso 1 1 calc R U . . .
H39C H 0.967314 0.738396 0.464269 0.092 Uiso 1 1 calc R U . . .
C40 C 0.91481(14) 0.8899(2) 0.41757(12) 0.0522(8) Uani 1 1 d . . . . .
H40A H 0.900565 0.929007 0.388656 0.078 Uiso 1 1 calc R U . . .
H40B H 0.952660 0.902833 0.435255 0.078 Uiso 1 1 calc R U . . .
H40C H 0.895857 0.902153 0.438792 0.078 Uiso 1 1 calc R U . . .
C41 C 0.89417(12) 0.7002(2) 0.23178(11) 0.0420(6) Uani 1 1 d . . . . .
H41 H 0.855672 0.706881 0.225369 0.050 Uiso 1 1 calc R U . . .
C42 C 0.90631(17) 0.7641(2) 0.19697(14) 0.0630(10) Uani 1 1 d . . . . .
H42A H 0.881208 0.752525 0.163516 0.094 Uiso 1 1 calc R U . . .
H42B H 0.942567 0.753207 0.199422 0.094 Uiso 1 1 calc R U . . .
H42C H 0.902943 0.827685 0.205668 0.094 Uiso 1 1 calc R U . . .
C43 C 0.90359(13) 0.6007(2) 0.22061(14) 0.0516(8) Uani 1 1 d . . . . .
H43A H 0.882453 0.587470 0.186217 0.077 Uiso 1 1 calc R U . . .
H43B H 0.893025 0.559426 0.241077 0.077 Uiso 1 1 calc R U . . .
H43C H 0.941303 0.591789 0.227441 0.077 Uiso 1 1 calc R U . . .
C44 C 0.77659(12) 0.56955(19) 0.25238(12) 0.0444(7) Uani 1 1 d . . . . .
H44A H 0.747712 0.613549 0.237787 0.067 Uiso 1 1 calc R U . . .
H44B H 0.762057 0.511800 0.258309 0.067 Uiso 1 1 calc R U . . .
H44C H 0.794483 0.559032 0.230117 0.067 Uiso 1 1 calc R U . . .
C45 C 0.79303(11) 0.61781(19) 0.35562(11) 0.0393(6) Uani 1 1 d . . . . .
H45A H 0.765918 0.665764 0.346516 0.059 Uiso 1 1 calc R U . . .
H45B H 0.819824 0.630239 0.388275 0.059 Uiso 1 1 calc R U . . .
H45C H 0.776406 0.558518 0.355536 0.059 Uiso 1 1 calc R U . . .
C46 C 0.88453(12) 0.53943(19) 0.33684(14) 0.0502(8) Uani 1 1 d . . . . .
H46A H 0.898182 0.526499 0.311666 0.075 Uiso 1 1 calc R U . . .
H46B H 0.874388 0.482081 0.347791 0.075 Uiso 1 1 calc R U . . .
H46C H 0.912117 0.569753 0.364501 0.075 Uiso 1 1 calc R U . . .
C47 C 0.77575(9) 0.89228(15) 0.32916(8) 0.0250(4) Uani 1 1 d . . . . .
H47A H 0.773100 0.851873 0.354708 0.030 Uiso 1 1 calc R U . . .
H47B H 0.798993 0.944909 0.344480 0.030 Uiso 1 1 calc R U . . .
C48 C 0.72055(9) 0.92279(14) 0.29213(8) 0.0245(4) Uani 1 1 d . . . . .
H48A H 0.722683 0.977880 0.273751 0.029 Uiso 1 1 calc R U . . .
H48B H 0.695209 0.933403 0.307816 0.029 Uiso 1 1 calc R U . . .
C49 C 0.60489(9) 0.79494(16) 0.16751(8) 0.0241(4) Uani 1 1 d . . . . .
C50 C 0.56906(9) 0.86461(17) 0.16643(9) 0.0284(5) Uani 1 1 d . . . . .
C51 C 0.51501(10) 0.8438(2) 0.14958(10) 0.0357(5) Uani 1 1 d . . . . .
H51 H 0.490528 0.890237 0.148919 0.043 Uiso 1 1 calc R U . . .
C52 C 0.49652(10) 0.7569(2) 0.13389(10) 0.0396(6) Uani 1 1 d . . . . .
H52 H 0.459600 0.744159 0.122042 0.047 Uiso 1 1 calc R U . . .
C53 C 0.53204(10) 0.68874(18) 0.13553(9) 0.0345(5) Uani 1 1 d . . . . .
H53 H 0.519074 0.629138 0.124690 0.041 Uiso 1 1 calc R U . . .
C54 C 0.58642(9) 0.70526(17) 0.15268(8) 0.0283(5) Uani 1 1 d . . . . .
C55 C 0.58712(10) 0.96117(17) 0.18352(10) 0.0341(5) Uani 1 1 d . . . . .
H55 H 0.626348 0.963832 0.192724 0.041 Uiso 1 1 calc R U . . .
C56 C 0.57666(12) 0.9846(2) 0.22898(11) 0.0455(7) Uani 1 1 d . . . . .
H56A H 0.538316 0.987988 0.220392 0.068 Uiso 1 1 calc R U . . .
H56B H 0.592907 1.043694 0.241916 0.068 Uiso 1 1 calc R U . . .
H56C H 0.592071 0.937241 0.253709 0.068 Uiso 1 1 calc R U . . .
C57 C 0.56158(14) 1.0314(2) 0.14338(12) 0.0506(8) Uani 1 1 d . . . . .
H57A H 0.568895 1.015218 0.114760 0.076 Uiso 1 1 calc R U . . .
H57B H 0.576298 1.092010 0.155062 0.076 Uiso 1 1 calc R U . . .
H57C H 0.523148 1.032266 0.134540 0.076 Uiso 1 1 calc R U . . .
C58 C 0.62376(11) 0.62688(17) 0.15540(10) 0.0350(5) Uani 1 1 d . . . . .
H58 H 0.660866 0.649162 0.173421 0.042 Uiso 1 1 calc R U . . .
C59 C 0.61915(16) 0.5947(2) 0.10505(13) 0.0559(9) Uani 1 1 d . . . . .
H59A H 0.582731 0.574469 0.086081 0.084 Uiso 1 1 calc R U . . .
H59B H 0.643679 0.543797 0.108781 0.084 Uiso 1 1 calc R U . . .
H59C H 0.628089 0.645169 0.088080 0.084 Uiso 1 1 calc R U . . .
C60 C 0.61521(12) 0.54534(18) 0.18327(11) 0.0396(6) Uani 1 1 d . . . . .
H60A H 0.581124 0.516425 0.164021 0.059 Uiso 1 1 calc R U . . .
H60B H 0.615074 0.566095 0.214446 0.059 Uiso 1 1 calc R U . . .
H60C H 0.643924 0.501085 0.189267 0.059 Uiso 1 1 calc R U . . .
C61 C 0.66771(9) 0.72229(15) 0.27891(8) 0.0234(4) Uani 1 1 d . . . . .
H61A H 0.630281 0.714635 0.256078 0.028 Uiso 1 1 calc R U . . .
H61B H 0.685384 0.662220 0.282303 0.028 Uiso 1 1 calc R U . . .
C62 C 0.66887(9) 0.75093(15) 0.32869(8) 0.0250(4) Uani 1 1 d . . . . .
H62A H 0.656496 0.814955 0.326271 0.030 Uiso 1 1 calc R U . . .
H62B H 0.706203 0.749653 0.352447 0.030 Uiso 1 1 calc R U . . .
C63 C 0.53110(14) 0.7703(2) 0.43024(11) 0.0514(8) Uani 1 1 d . . . . .
H63A H 0.533116 0.835480 0.423789 0.077 Uiso 1 1 calc R U . . .
H63B H 0.540491 0.760931 0.465155 0.077 Uiso 1 1 calc R U . . .
H63C H 0.494912 0.748272 0.411930 0.077 Uiso 1 1 calc R U . . .
C64 C 0.56930(10) 0.71808(19) 0.41459(9) 0.0337(5) Uani 1 1 d . . . . .
C65 C 0.58689(10) 0.63380(19) 0.43785(9) 0.0345(5) Uani 1 1 d . . . . .
H65 H 0.566809 0.609018 0.454671 0.041 Uiso 1 1 calc R U . . .
C66 C 0.63016(10) 0.58220(17) 0.43925(9) 0.0295(5) Uani 1 1 d . . . . .
C67 C 0.64735(12) 0.50473(19) 0.47562(10) 0.0383(6) Uani 1 1 d . . . . .
H67A H 0.643863 0.446694 0.458286 0.057 Uiso 1 1 calc R U . . .
H67B H 0.624888 0.503610 0.494340 0.057 Uiso 1 1 calc R U . . .
H67C H 0.684441 0.513680 0.497811 0.057 Uiso 1 1 calc R U . . .
C68 C 0.56875(10) 0.84315(17) 0.36219(9) 0.0309(5) Uani 1 1 d . . . . .
C69 C 0.60469(12) 0.91644(18) 0.38081(10) 0.0370(6) Uani 1 1 d . . . . .
C70 C 0.58774(13) 1.00341(18) 0.36168(11) 0.0432(7) Uani 1 1 d . . . . .
H70 H 0.610847 1.054088 0.373785 0.052 Uiso 1 1 calc R U . . .
C71 C 0.53814(12) 1.01690(18) 0.32560(11) 0.0410(6) Uani 1 1 d . . . . .
H71 H 0.527159 1.076749 0.313609 0.049 Uiso 1 1 calc R U . . .
C72 C 0.50435(11) 0.94421(18) 0.30679(10) 0.0369(6) Uani 1 1 d . . . . .
H72 H 0.470625 0.954504 0.281355 0.044 Uiso 1 1 calc R U . . .
C73 C 0.51880(10) 0.85519(17) 0.32450(9) 0.0312(5) Uani 1 1 d . . . . .
C74 C 0.66004(13) 0.9018(2) 0.42032(11) 0.0478(7) Uani 1 1 d . . . . .
H74 H 0.672428 0.840440 0.414402 0.057 Uiso 1 1 calc R U . . .
C75 C 0.70080(14) 0.9714(2) 0.41887(13) 0.0574(9) Uani 1 1 d . . . . .
H75A H 0.700824 0.973181 0.386053 0.086 Uiso 1 1 calc R U . . .
H75B H 0.736118 0.953883 0.442319 0.086 Uiso 1 1 calc R U . . .
H75C H 0.691660 1.031893 0.427318 0.086 Uiso 1 1 calc R U . . .
C76 C 0.65899(17) 0.8992(3) 0.47099(12) 0.0639(10) Uani 1 1 d . . . . .
H76A H 0.644870 0.957009 0.477363 0.096 Uiso 1 1 calc R U . . .
H76B H 0.695085 0.890107 0.495359 0.096 Uiso 1 1 calc R U . . .
H76C H 0.636320 0.848766 0.472838 0.096 Uiso 1 1 calc R U . . .
C77 C 0.48064(10) 0.77763(18) 0.30122(10) 0.0337(5) Uani 1 1 d . . . . .
H77 H 0.496456 0.720037 0.318989 0.040 Uiso 1 1 calc R U . . .
C78 C 0.42664(11) 0.7925(2) 0.30472(12) 0.0448(7) Uani 1 1 d . . . . .
H78A H 0.410573 0.849003 0.287758 0.067 Uiso 1 1 calc R U . . .
H78B H 0.431743 0.797041 0.339034 0.067 Uiso 1 1 calc R U . . .
H78C H 0.403199 0.740850 0.289589 0.067 Uiso 1 1 calc R U . . .
C79 C 0.47327(11) 0.76619(19) 0.24792(10) 0.0392(6) Uani 1 1 d . . . . .
H79A H 0.449712 0.714289 0.233613 0.059 Uiso 1 1 calc R U . . .
H79B H 0.507809 0.755098 0.246274 0.059 Uiso 1 1 calc R U . . .
H79C H 0.457572 0.821873 0.229777 0.059 Uiso 1 1 calc R U . . .
C80 C 0.70837(9) 0.55388(16) 0.42482(8) 0.0271(5) Uani 1 1 d . . . . .
C81 C 0.71144(10) 0.46632(16) 0.40628(9) 0.0294(5) Uani 1 1 d . . . . .
C82 C 0.76074(10) 0.42383(18) 0.42250(9) 0.0330(5) Uani 1 1 d . . . . .
H82 H 0.763551 0.364915 0.410405 0.040 Uiso 1 1 calc R U . . .
C83 C 0.80579(11) 0.46501(19) 0.45578(10) 0.0371(6) Uani 1 1 d . . . . .
H83 H 0.838922 0.434112 0.466775 0.044 Uiso 1 1 calc R U . . .
C84 C 0.80233(10) 0.55153(19) 0.47296(9) 0.0357(6) Uani 1 1 d . . . . .
H84 H 0.833363 0.579841 0.495696 0.043 Uiso 1 1 calc R U . . .
C85 C 0.75407(10) 0.59776(17) 0.45746(9) 0.0310(5) Uani 1 1 d . . . . .
C86 C 0.66371(10) 0.41957(17) 0.36853(10) 0.0335(5) Uani 1 1 d . . . . .
H86 H 0.631243 0.454495 0.365649 0.040 Uiso 1 1 calc R U . . .
C87 C 0.65706(13) 0.32055(19) 0.38211(13) 0.0466(7) Uani 1 1 d . . . . .
H87A H 0.624004 0.295383 0.358104 0.070 Uiso 1 1 calc R U . . .
H87B H 0.655802 0.319160 0.414477 0.070 Uiso 1 1 calc R U . . .
H87C H 0.687132 0.283907 0.382430 0.070 Uiso 1 1 calc R U . . .
C88 C 0.66830(12) 0.4219(2) 0.31891(10) 0.0419(6) Uani 1 1 d . . . . .
H88A H 0.636746 0.393724 0.294245 0.063 Uiso 1 1 calc R U . . .
H88B H 0.699994 0.388088 0.320983 0.063 Uiso 1 1 calc R U . . .
H88C H 0.671106 0.485394 0.309810 0.063 Uiso 1 1 calc R U . . .
C89 C 0.75207(11) 0.69325(18) 0.47710(10) 0.0365(6) Uani 1 1 d . . . . .
H89 H 0.716066 0.719110 0.458008 0.044 Uiso 1 1 calc R U . . .
C90 C 0.75957(18) 0.6905(2) 0.53045(13) 0.0620(10) Uani 1 1 d . . . . .
H90A H 0.754403 0.751828 0.540977 0.093 Uiso 1 1 calc R U . . .
H90B H 0.795518 0.669279 0.550350 0.093 Uiso 1 1 calc R U . . .
H90C H 0.733602 0.648592 0.534335 0.093 Uiso 1 1 calc R U . . .
C91 C 0.79287(14) 0.7573(2) 0.47095(12) 0.0505(8) Uani 1 1 d . . . . .
H91A H 0.788100 0.758491 0.436645 0.076 Uiso 1 1 calc R U . . .
H91B H 0.828680 0.735552 0.490934 0.076 Uiso 1 1 calc R U . . .
H91C H 0.788062 0.818939 0.481307 0.076 Uiso 1 1 calc R U . . .
C1_1 C 0.7889(2) 0.2087(3) 0.49188(14) 0.0751(12) Uani 1 1 d D . . . .
H1A_1 H 0.812980 0.233944 0.477876 0.113 Uiso 1 1 calc R U . . .
H1B_1 H 0.782895 0.254233 0.513217 0.113 Uiso 1 1 calc R U . . .
H1C_1 H 0.755051 0.192720 0.465623 0.113 Uiso 1 1 calc R U . . .
C2_1 C 0.81333(16) 0.1248(2) 0.52087(13) 0.0583(9) Uani 1 1 d D . . . .
H2A_1 H 0.848758 0.140493 0.545692 0.070 Uiso 1 1 calc R U . . .
H2AB_1 H 0.818363 0.078478 0.498871 0.070 Uiso 1 1 calc R U . . .
C3_1 C 0.78006(13) 0.0837(2) 0.54607(11) 0.0477(7) Uani 1 1 d D . . . .
H3A_1 H 0.776623 0.128891 0.569336 0.057 Uiso 1 1 calc R U . . .
H3AB_1 H 0.744030 0.071055 0.521433 0.057 Uiso 1 1 calc R U . . .
C4_1 C 0.80306(14) -0.0036(2) 0.57321(13) 0.0567(9) Uani 1 1 d D . . . .
H4A_1 H 0.839902 0.007956 0.596480 0.068 Uiso 1 1 calc R U . . .
H4AB_1 H 0.804356 -0.050253 0.549666 0.068 Uiso 1 1 calc R U . . .
C5_1 C 0.77115(19) -0.0408(3) 0.60081(14) 0.0805(15) Uani 1 1 d D . . . .
H5A_1 H 0.734183 -0.049510 0.578246 0.121 Uiso 1 1 calc R U . . .
H5B_1 H 0.772567 0.002510 0.626316 0.121 Uiso 1 1 calc R U . . .
H5C_1 H 0.786100 -0.099489 0.615701 0.121 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ge1 C31 105.35(9) . . ?
N3 Ge1 C47 121.87(9) . . ?
C31 Ge1 C47 107.89(9) . . ?
N3 Ge1 Ge2 123.00(6) . . ?
C31 Ge1 Ge2 121.99(7) . . ?
C47 Ge1 Ge2 73.64(6) . . ?
N2 Ga1 N1 96.45(8) . . ?
N2 Ga1 C30 120.53(9) . . ?
N1 Ga1 C30 113.86(9) . . ?
N2 Ga1 Cl1 106.44(6) . . ?
N1 Ga1 Cl1 103.45(6) . . ?
C30 Ga1 Cl1 113.65(7) . . ?
N3 Si1 C45 110.74(11) . . ?
N3 Si1 C44 110.57(12) . . ?
C45 Si1 C44 108.39(14) . . ?
N3 Si1 C46 109.15(12) . . ?
C45 Si1 C46 107.26(15) . . ?
C44 Si1 C46 110.68(15) . . ?
C2 N1 C6 120.35(19) . . ?
C2 N1 Ga1 119.54(16) . . ?
C6 N1 Ga1 119.95(14) . . ?
N4 Ge2 C61 106.55(9) . . ?
N4 Ge2 C48 121.90(9) . . ?
C61 Ge2 C48 107.78(9) . . ?
N4 Ge2 Ge1 122.51(6) . . ?
C61 Ge2 Ge1 120.91(7) . . ?
C48 Ge2 Ge1 73.77(7) . . ?
N6 Ga2 N5 95.85(8) . . ?
N6 Ga2 C62 122.86(9) . . ?
N5 Ga2 C62 112.14(9) . . ?
N6 Ga2 Cl2 104.30(6) . . ?
N5 Ga2 Cl2 105.12(6) . . ?
C62 Ga2 Cl2 113.98(7) . . ?
N4 Si2 C01O 110.55(11) . . ?
N4 Si2 C01P 109.71(11) . . ?
C01O Si2 C01P 109.25(13) . . ?
N4 Si2 C023 109.21(11) . . ?
C01O Si2 C023 107.46(13) . . ?
C01P Si2 C023 110.62(13) . . ?
C4 N2 C18 118.21(19) . . ?
C4 N2 Ga1 118.98(15) . . ?
C18 N2 Ga1 122.77(14) . . ?
N1 C2 C3 123.1(2) . . ?
N1 C2 C1 120.2(2) . . ?
C3 C2 C1 116.6(2) . . ?
C32 N3 Si1 118.30(14) . . ?
C32 N3 Ge1 117.78(14) . . ?
Si1 N3 Ge1 123.55(11) . . ?
C4 C3 C2 128.6(2) . . ?
C49 N4 Si2 119.58(14) . . ?
C49 N4 Ge2 118.32(14) . . ?
Si2 N4 Ge2 122.02(11) . . ?
N2 C4 C3 123.9(2) . . ?
N2 C4 C5 119.1(2) . . ?
C3 C4 C5 117.0(2) . . ?
C64 N5 C68 120.3(2) . . ?
C64 N5 Ga2 120.10(17) . . ?
C68 N5 Ga2 119.37(15) . . ?
C66 N6 C80 117.77(19) . . ?
C66 N6 Ga2 118.54(16) . . ?
C80 N6 Ga2 123.62(15) . . ?
C11 C6 C7 121.2(2) . . ?
C11 C6 N1 120.8(2) . . ?
C7 C6 N1 118.0(2) . . ?
C8 C7 C6 118.0(2) . . ?
C8 C7 C12 120.7(2) . . ?
C6 C7 C12 121.3(2) . . ?
C9 C8 C7 121.4(3) . . ?
C10 C9 C8 119.9(3) . . ?
C9 C10 C11 121.7(3) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C15 119.0(2) . . ?
C6 C11 C15 123.2(2) . . ?
C13 C12 C7 113.7(2) . . ?
C13 C12 C14 110.1(2) . . ?
C7 C12 C14 111.1(2) . . ?
C11 C15 C16 110.1(2) . . ?
C11 C15 C17 112.5(2) . . ?
C16 C15 C17 109.4(2) . . ?
C23 C18 C19 121.4(2) . . ?
C23 C18 N2 118.8(2) . . ?
C19 C18 N2 119.8(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 119.1(2) . . ?
C18 C19 C24 122.9(2) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C23 121.4(3) . . ?
C22 C23 C18 117.9(2) . . ?
C22 C23 C27 118.7(2) . . ?
C18 C23 C27 123.4(2) . . ?
C19 C24 C26 112.6(2) . . ?
C19 C24 C25 109.9(2) . . ?
C26 C24 C25 109.8(3) . . ?
C23 C27 C28 111.7(2) . . ?
C23 C27 C29 111.6(3) . . ?
C28 C27 C29 108.6(3) . . ?
C31 C30 Ga1 116.37(15) . . ?
C30 C31 Ge1 113.69(15) . . ?
C37 C32 C33 120.9(2) . . ?
C37 C32 N3 119.8(2) . . ?
C33 C32 N3 119.2(2) . . ?
C34 C33 C32 118.0(3) . . ?
C34 C33 C38 119.6(3) . . ?
C32 C33 C38 122.4(2) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C37 120.9(3) . . ?
C36 C37 C32 118.1(3) . . ?
C36 C37 C41 119.3(3) . . ?
C32 C37 C41 122.5(2) . . ?
C33 C38 C39 113.2(3) . . ?
C33 C38 C40 111.2(3) . . ?
C39 C38 C40 109.4(3) . . ?
C37 C41 C42 111.5(3) . . ?
C37 C41 C43 112.5(2) . . ?
C42 C41 C43 109.5(3) . . ?
C48 C47 Ge1 98.35(14) . . ?
C47 C48 Ge2 97.98(13) . . ?
C50 C49 C54 120.4(2) . . ?
C50 C49 N4 119.9(2) . . ?
C54 C49 N4 119.8(2) . . ?
C51 C50 C49 118.7(2) . . ?
C51 C50 C55 118.9(2) . . ?
C49 C50 C55 122.3(2) . . ?
C52 C51 C50 121.3(2) . . ?
C51 C52 C53 119.6(2) . . ?
C52 C53 C54 121.6(2) . . ?
C53 C54 C49 118.4(2) . . ?
C53 C54 C58 119.3(2) . . ?
C49 C54 C58 122.3(2) . . ?
C50 C55 C57 112.1(2) . . ?
C50 C55 C56 110.9(2) . . ?
C57 C55 C56 110.9(2) . . ?
C54 C58 C60 112.1(2) . . ?
C54 C58 C59 112.7(2) . . ?
C60 C58 C59 108.8(2) . . ?
C62 C61 Ge2 114.19(14) . . ?
C61 C62 Ga2 116.38(15) . . ?
N5 C64 C65 123.4(2) . . ?
N5 C64 C63 120.6(2) . . ?
C65 C64 C63 115.9(2) . . ?
C66 C65 C64 127.9(2) . . ?
N6 C66 C65 124.2(2) . . ?
N6 C66 C67 118.9(2) . . ?
C65 C66 C67 116.8(2) . . ?
C73 C68 C69 122.0(2) . . ?
C73 C68 N5 119.5(2) . . ?
C69 C68 N5 118.4(2) . . ?
C70 C69 C68 117.5(3) . . ?
C70 C69 C74 120.9(3) . . ?
C68 C69 C74 121.6(2) . . ?
C71 C70 C69 121.2(3) . . ?
C70 C71 C72 120.5(2) . . ?
C71 C72 C73 121.3(3) . . ?
C68 C73 C72 117.5(2) . . ?
C68 C73 C77 123.7(2) . . ?
C72 C73 C77 118.8(2) . . ?
C76 C74 C75 110.1(3) . . ?
C76 C74 C69 111.7(3) . . ?
C75 C74 C69 113.6(3) . . ?
C73 C77 C79 110.1(2) . . ?
C73 C77 C78 111.8(2) . . ?
C79 C77 C78 110.3(2) . . ?
C85 C80 C81 120.9(2) . . ?
C85 C80 N6 118.6(2) . . ?
C81 C80 N6 120.5(2) . . ?
C82 C81 C80 118.0(2) . . ?
C82 C81 C86 119.6(2) . . ?
C80 C81 C86 122.4(2) . . ?
C83 C82 C81 121.8(2) . . ?
C82 C83 C84 119.6(2) . . ?
C83 C84 C85 121.1(2) . . ?
C84 C85 C80 118.7(2) . . ?
C84 C85 C89 119.4(2) . . ?
C80 C85 C89 122.0(2) . . ?
C81 C86 C88 109.5(2) . . ?
C81 C86 C87 112.8(2) . . ?
C88 C86 C87 109.8(2) . . ?
C90 C89 C91 109.7(3) . . ?
C90 C89 C85 111.5(2) . . ?
C91 C89 C85 112.3(2) . . ?
C1_1 C2_1 C3_1 113.1(3) . . ?
C4_1 C3_1 C2_1 113.3(3) . . ?
C3_1 C4_1 C5_1 112.7(3) . . ?
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
Ge1 N3 1.8687(18) . ?
Ge1 C31 1.987(2) . ?
Ge1 C47 2.008(2) . ?
Ge1 Ge2 2.4607(3) . ?
Ga1 N2 1.9499(19) . ?
Ga1 N1 1.9628(18) . ?
Ga1 C30 1.966(2) . ?
Ga1 Cl1 2.2086(6) . ?
Si1 N3 1.7340(19) . ?
Si1 C45 1.857(3) . ?
Si1 C44 1.865(3) . ?
Si1 C46 1.872(3) . ?
N1 C2 1.336(3) . ?
N1 C6 1.442(3) . ?
C1 C2 1.507(3) . ?
C01O Si2 1.864(3) . ?
C01P Si2 1.865(3) . ?
Ge2 N4 1.8694(18) . ?
Ge2 C61 1.986(2) . ?
Ge2 C48 2.010(2) . ?
Ga2 N6 1.9472(19) . ?
Ga2 N5 1.958(2) . ?
Ga2 C62 1.963(2) . ?
Ga2 Cl2 2.2155(6) . ?
Si2 N4 1.733(2) . ?
Si2 C023 1.873(3) . ?
N2 C4 1.344(3) . ?
N2 C18 1.451(3) . ?
C2 C3 1.403(3) . ?
N3 C32 1.441(3) . ?
C3 C4 1.397(3) . ?
N4 C49 1.442(3) . ?
C4 C5 1.505(3) . ?
N5 C64 1.320(3) . ?
N5 C68 1.452(3) . ?
N6 C66 1.339(3) . ?
N6 C80 1.442(3) . ?
C6 C11 1.411(3) . ?
C6 C7 1.414(4) . ?
C7 C8 1.392(4) . ?
C7 C12 1.528(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.376(4) . ?
C10 C11 1.400(4) . ?
C11 C15 1.513(4) . ?
C12 C13 1.520(4) . ?
C12 C14 1.538(3) . ?
C15 C16 1.539(3) . ?
C15 C17 1.540(3) . ?
C18 C23 1.408(4) . ?
C18 C19 1.409(4) . ?
C19 C20 1.401(3) . ?
C19 C24 1.510(4) . ?
C20 C21 1.377(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.399(3) . ?
C23 C27 1.514(4) . ?
C24 C26 1.526(4) . ?
C24 C25 1.533(4) . ?
C27 C28 1.519(4) . ?
C27 C29 1.536(4) . ?
C30 C31 1.536(3) . ?
C32 C37 1.410(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.501(4) . ?
C34 C35 1.369(5) . ?
C35 C36 1.379(5) . ?
C36 C37 1.398(4) . ?
C37 C41 1.508(4) . ?
C38 C39 1.533(4) . ?
C38 C40 1.536(4) . ?
C41 C42 1.529(4) . ?
C41 C43 1.540(4) . ?
C47 C48 1.548(3) . ?
C49 C50 1.407(3) . ?
C49 C54 1.415(3) . ?
C50 C51 1.398(3) . ?
C50 C55 1.519(3) . ?
C51 C52 1.381(4) . ?
C52 C53 1.382(4) . ?
C53 C54 1.393(3) . ?
C54 C58 1.518(4) . ?
C55 C57 1.525(4) . ?
C55 C56 1.531(4) . ?
C58 C60 1.525(4) . ?
C58 C59 1.532(4) . ?
C61 C62 1.532(3) . ?
C63 C64 1.510(4) . ?
C64 C65 1.405(4) . ?
C65 C66 1.393(4) . ?
C66 C67 1.512(3) . ?
C68 C73 1.401(4) . ?
C68 C69 1.415(4) . ?
C69 C70 1.399(4) . ?
C69 C74 1.528(4) . ?
C70 C71 1.377(4) . ?
C71 C72 1.378(4) . ?
C72 C73 1.404(3) . ?
C73 C77 1.515(4) . ?
C74 C76 1.524(5) . ?
C74 C75 1.525(5) . ?
C77 C79 1.532(4) . ?
C77 C78 1.539(4) . ?
C80 C85 1.405(3) . ?
C80 C81 1.412(3) . ?
C81 C82 1.390(4) . ?
C81 C86 1.514(3) . ?
C82 C83 1.383(4) . ?
C83 C84 1.384(4) . ?
C84 C85 1.393(4) . ?
C85 C89 1.526(4) . ?
C86 C88 1.535(4) . ?
C86 C87 1.536(4) . ?
C89 C90 1.524(4) . ?
C89 C91 1.524(4) . ?
C1_1 C2_1 1.501(5) . ?
C2_1 C3_1 1.515(5) . ?
C3_1 C4_1 1.513(4) . ?
C4_1 C5_1 1.518(5) . ?
