#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/48/4074838.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_4074838
loop_
_publ_author_name
'Knijnenburg, Quinten'
'Smits, Jan M. M.'
'Budzelaar, Peter H. M.'
_publ_contact_author
;
        Drs. Q. Knijnenburg
        Molecular Materials Department
        Institute for Molecules and Materials
        Radboud University Nijmegen
        Toernooiveld 1
        6525 ED  Nijmegen
        The Netherlands
;
_publ_section_title
;
 Reaction of the Diimine Pyridine Ligand with Aluminum Alkyls:  An
 Unexpectedly Complex Reaction
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1036
_journal_paper_doi               10.1021/om050936m
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C46.5 H64 Al N3'
_chemical_formula_weight         691.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-04-26
_audit_creation_method           'SHELXL, adapted and expanded'
_cell_angle_alpha                100.973(6)
_cell_angle_beta                 99.380(5)
_cell_angle_gamma                104.004(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6818(6)
_cell_length_b                   10.8761(7)
_cell_length_c                   21.6405(17)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      2.220
_cell_volume                     2117.7(3)
_computing_data_collection
;
Nonius "Collect" program suite (Nonius, 1999)
;
_computing_data_reduction
;
Nonius "EvalCCD" program suite (Duisenberg, 1998)
;
_computing_molecular_graphics
;
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
DIRDIF (Beurskens et al., 1996),
PATTY (Beurskens et al., 1987)
;
_diffrn_ambient_temperature      208(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'area detector φ and ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25674
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS multiscan (Sheldrick, 1996)'
_exptl_crystal_colour            'translucent brown-red'
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rough fragment'
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0701
_refine_ls_R_factor_obs          0.0701
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_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)+(0.0633P)²+2.4332P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1802
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_obs         0.1544
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                4772
_reflns_number_observed          4772
_reflns_number_total             7437
_reflns_observed_criterion       >2sigma(I)
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050936msi20051031_103330.cif
_cod_data_source_block           KWIN19
_cod_depositor_comments
;
The following automatic conversions were performed:
'_publ_contact_autor' tag replaced with '_publ_contact_author'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (63
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (105 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C46.50 H64 Al N3'
_cod_database_code               4074838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
Al1 Al 0.20952(10) 0.27412(9) 0.21580(5) 0.0291(2) Uani 1 d .
C41 C 0.0589(4) 0.3639(4) 0.19849(18) 0.0435(9) Uani 1 d .
H41A H -0.0262 0.3242 0.2136 0.065 Uiso 1 calc R
H41B H 0.0318 0.3564 0.1525 0.065 Uiso 1 calc R
H41C H 0.0969 0.4553 0.2209 0.065 Uiso 1 calc R
C51 C 0.1799(4) 0.1089(3) 0.15150(16) 0.0421(8) Uani 1 d .
H51A H 0.2391 0.0582 0.1691 0.063 Uiso 1 calc R
H51B H 0.2082 0.1282 0.1126 0.063 Uiso 1 calc R
H51C H 0.0778 0.0594 0.1412 0.063 Uiso 1 calc R
N1 N 0.4304(3) 0.3194(2) 0.24480(12) 0.0275(6) Uani 1 d .
N2 N 0.3417(3) 0.4123(2) 0.14633(12) 0.0293(6) Uani 1 d .
N3 N 0.2213(2) 0.2560(2) 0.30095(11) 0.0278(6) Uani 1 d .
C1 C 0.5846(4) 0.4714(4) 0.1196(2) 0.0604(11) Uani 1 d .
H1A H 0.5365 0.5056 0.0866 0.091 Uiso 1 calc R
H1B H 0.6222 0.4027 0.0994 0.091 Uiso 1 calc R
H1C H 0.6645 0.5410 0.1485 0.091 Uiso 1 calc R
C2 C 0.4775(3) 0.4173(3) 0.15705(16) 0.0338(7) Uani 1 d .
C3 C 0.5307(3) 0.3652(3) 0.21163(15) 0.0312(7) Uani 1 d .
C4 C 0.6738(3) 0.3645(3) 0.22938(17) 0.0421(9) Uani 1 d .
H4 H 0.7429 0.3977 0.2064 0.050 Uiso 1 calc R
C5 C 0.7145(4) 0.3144(4) 0.28127(19) 0.0493(10) Uani 1 d .
H5 H 0.8112 0.3118 0.2937 0.059 Uiso 1 calc R
C6 C 0.6118(4) 0.2686(4) 0.31438(18) 0.0466(9) Uani 1 d .
H6 H 0.6379 0.2342 0.3498 0.056 Uiso 1 calc R
C7 C 0.4692(3) 0.2731(3) 0.29564(15) 0.0313(7) Uani 1 d .
C8 C 0.3515(3) 0.2250(3) 0.33064(15) 0.0331(7) Uani 1 d .
C9 C 0.3316(4) 0.0773(4) 0.3233(2) 0.0539(10) Uani 1 d .
H9A H 0.2569 0.0428 0.3453 0.081 Uiso 1 calc R
H9B H 0.4230 0.0634 0.3421 0.081 Uiso 1 calc R
H9C H 0.3024 0.0330 0.2779 0.081 Uiso 1 calc R
C61 C 0.4094(4) 0.2903(4) 0.40229(17) 0.0524(10) Uani 1 d .
H61A H 0.4419 0.3842 0.4081 0.079 Uiso 1 calc R
H61B H 0.4907 0.2597 0.4190 0.079 Uiso 1 calc R
H61C H 0.3325 0.2685 0.4253 0.079 Uiso 1 calc R
C10 C 0.2845(3) 0.4690(3) 0.09693(16) 0.0321(7) Uani 1 d .
C11 C 0.2683(4) 0.5945(3) 0.11564(18) 0.0405(8) Uani 1 d .
C12 C 0.2127(4) 0.6488(4) 0.0671(2) 0.0500(10) Uani 1 d .
H12 H 0.2028 0.7336 0.0785 0.060 Uiso 1 calc R
C13 C 0.1724(4) 0.5834(4) 0.0038(2) 0.0521(10) Uani 1 d .
H13 H 0.1351 0.6225 -0.0278 0.063 Uiso 1 calc R
C14 C 0.1867(4) 0.4590(4) -0.01342(19) 0.0437(9) Uani 1 d .
H14 H 0.1574 0.4134 -0.0570 0.052 Uiso 1 calc R
C15 C 0.2433(3) 0.3996(3) 0.03209(16) 0.0341(7) Uani 1 d .
C16 C 0.3140(4) 0.6716(3) 0.18497(19) 0.0503(10) Uani 1 d .
H16 H 0.3269 0.6102 0.2124 0.060 Uiso 1 calc R
C17 C 0.4611(5) 0.7744(5) 0.1963(3) 0.0859(16) Uani 1 d .
H17A H 0.5332 0.7321 0.1840 0.129 Uiso 1 calc R
H17B H 0.4922 0.8194 0.2416 0.129 Uiso 1 calc R
H17C H 0.4510 0.8369 0.1705 0.129 Uiso 1 calc R
C18 C 0.1981(5) 0.7355(4) 0.2055(2) 0.0742(14) Uani 1 d .
H18A H 0.1934 0.8051 0.1838 0.111 Uiso 1 calc R
H18B H 0.2240 0.7711 0.2518 0.111 Uiso 1 calc R
H18C H 0.1038 0.6706 0.1939 0.111 Uiso 1 calc R
C19 C 0.2556(4) 0.2624(3) 0.01022(16) 0.0395(8) Uani 1 d .
H19 H 0.3030 0.2379 0.0483 0.047 Uiso 1 calc R
C20 C 0.3495(5) 0.2547(4) -0.04013(19) 0.0569(11) Uani 1 d .
H20A H 0.3010 0.2715 -0.0792 0.085 Uiso 1 calc R
H20B H 0.3634 0.1682 -0.0498 0.085 Uiso 1 calc R
H20C H 0.4436 0.3193 -0.0233 0.085 Uiso 1 calc R
C21 C 0.1042(5) 0.1666(4) -0.0161(2) 0.0625(11) Uani 1 d .
H21A H 0.0462 0.1736 0.0163 0.094 Uiso 1 calc R
H21B H 0.1128 0.0785 -0.0268 0.094 Uiso 1 calc R
H21C H 0.0572 0.1869 -0.0545 0.094 Uiso 1 calc R
C22 C 0.1100(3) 0.2504(3) 0.33731(14) 0.0291(7) Uani 1 d .
C23 C -0.0014(3) 0.1333(3) 0.33005(15) 0.0318(7) Uani 1 d .
C24 C -0.0987(3) 0.1298(4) 0.37101(16) 0.0393(8) Uani 1 d .
H24 H -0.1699 0.0510 0.3672 0.047 Uiso 1 calc R
C25 C -0.0935(4) 0.2377(4) 0.41661(16) 0.0440(9) Uani 1 d .
H25 H -0.1575 0.2322 0.4449 0.053 Uiso 1 calc R
C26 C 0.0061(4) 0.3539(4) 0.42053(16) 0.0430(9) Uani 1 d .
H26 H 0.0057 0.4290 0.4503 0.052 Uiso 1 calc R
C27 C 0.1078(3) 0.3640(3) 0.38173(15) 0.0359(8) Uani 1 d .
C28 C -0.0252(4) 0.0137(3) 0.27567(18) 0.0436(9) Uani 1 d .
H28 H 0.0632 0.0245 0.2575 0.052 Uiso 1 calc R
C29 C -0.1539(4) 0.0075(4) 0.2223(2) 0.0662(12) Uani 1 d .
H29A H -0.2414 -0.0005 0.2394 0.099 Uiso 1 calc R
H29B H -0.1687 -0.0676 0.1870 0.099 Uiso 1 calc R
H29C H -0.1331 0.0865 0.2068 0.099 Uiso 1 calc R
C30 C -0.0516(5) -0.1142(4) 0.2974(2) 0.0691(13) Uani 1 d .
H30A H 0.0315 -0.1101 0.3304 0.104 Uiso 1 calc R
H30B H -0.0644 -0.1862 0.2608 0.104 Uiso 1 calc R
H30C H -0.1387 -0.1274 0.3149 0.104 Uiso 1 calc R
C31 C 0.2087(4) 0.4979(3) 0.38732(18) 0.0473(9) Uani 1 d .
H31 H 0.2788 0.4877 0.3595 0.057 Uiso 1 calc R
C32 C 0.1234(5) 0.5875(4) 0.3639(2) 0.0732(13) Uani 1 d .
H32A H 0.0690 0.5474 0.3199 0.110 Uiso 1 calc R
H32B H 0.1907 0.6707 0.3654 0.110 Uiso 1 calc R
H32C H 0.0562 0.6013 0.3915 0.110 Uiso 1 calc R
C33 C 0.2963(5) 0.5641(4) 0.4568(2) 0.0717(13) Uani 1 d .
H33A H 0.3705 0.6420 0.4567 0.108 Uiso 1 calc R
H33B H 0.3425 0.5042 0.4739 0.108 Uiso 1 calc R
H33C H 0.2311 0.5878 0.4835 0.108 Uiso 1 calc R
C71 C 0.6574(17) 0.7529(11) 0.4001(7) 0.244(9) Uani 1 d D
C72 C 0.5690(11) 0.8337(14) 0.3967(6) 0.178(6) Uani 1 d D
H72 H 0.4879 0.8097 0.3619 0.213 Uiso 1 calc R
C73 C 0.5931(11) 0.9426(15) 0.4398(6) 0.204(7) Uani 1 d D
H73 H 0.5284 0.9939 0.4355 0.245 Uiso 1 calc R
C74 C 0.7251(14) 0.9892(9) 0.4976(5) 0.166(4) Uani 1 d D
H74 H 0.7464 1.0660 0.5303 0.199 Uiso 1 calc R
C75 C 0.7962(11) 0.9133(14) 0.4949(6) 0.217(7) Uani 1 d D
H75 H 0.8817 0.9411 0.5276 0.260 Uiso 1 calc R
C76 C 0.7803(10) 0.7925(13) 0.4539(5) 0.151(5) Uani 1 d D
H76 H 0.8445 0.7416 0.4608 0.181 Uiso 1 calc R
C77 C 0.6468(17) 0.6446(9) 0.3668(7) 0.309(11) Uani 1 d .
H77A H 0.6619 0.6524 0.3243 0.464 Uiso 1 calc R
H77B H 0.5504 0.5871 0.3628 0.464 Uiso 1 calc R
H77C H 0.7199 0.6088 0.3871 0.464 Uiso 1 calc R
C81 C 0.3196(15) -0.0751(17) -0.0080(15) 0.148(10) Uani 0.50 d P
C82 C 0.4262(9) -0.0061(6) 0.0382(4) 0.0838(18) Uani 1 d .
C83 C 0.5294(16) 0.0672(10) 0.0897(6) 0.080(3) Uani 0.50 d P
C84 C 0.6850(12) 0.1245(7) 0.0750(4) 0.132(4) Uani 1 d .
C85 C 0.5726(13) 0.0500(9) 0.0233(5) 0.070(3) Uani 0.50 d P
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'
Al Al 0.0645 0.0514 '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 Al1 C41 106.63(13) . . y
N3 Al1 C51 114.07(14) . . y
C41 Al1 C51 114.25(17) . . y
N3 Al1 N1 81.14(10) . . y
C41 Al1 N1 138.63(14) . . y
C51 Al1 N1 97.82(13) . . y
C7 N1 C3 120.1(3) . . y
C7 N1 Al1 111.60(19) . . y
C3 N1 Al1 126.9(2) . . y
C2 N2 C10 119.2(3) . . y
C22 N3 C8 115.3(2) . . y
C22 N3 Al1 127.84(19) . . y
C8 N3 Al1 116.26(18) . . y
N2 C2 C3 116.1(3) . . y
N2 C2 C1 125.8(3) . . y
C3 C2 C1 118.1(3) . . y
N1 C3 C4 121.1(3) . . y
N1 C3 C2 115.9(3) . . y
C4 C3 C2 123.0(3) . . y
C3 C4 C5 119.2(3) . . y
C6 C5 C4 119.0(3) . . y
C5 C6 C7 120.0(3) . . y
N1 C7 C6 120.5(3) . . y
N1 C7 C8 117.1(3) . . y
C6 C7 C8 122.4(3) . . y
N3 C8 C7 106.6(2) . . y
N3 C8 C61 114.6(3) . . y
C7 C8 C61 107.7(3) . . y
N3 C8 C9 113.7(3) . . y
C7 C8 C9 107.0(3) . . y
C61 C8 C9 106.9(3) . . y
C15 C10 C11 121.2(3) . . y
C15 C10 N2 120.8(3) . . y
C11 C10 N2 118.0(3) . . y
C12 C11 C10 117.5(3) . . y
C12 C11 C16 120.5(3) . . y
C10 C11 C16 122.1(3) . . y
C13 C12 C11 122.3(3) . . y
C12 C13 C14 119.3(4) . . y
C13 C14 C15 121.5(4) . . y
C14 C15 C10 118.1(3) . . y
C14 C15 C19 119.1(3) . . y
C10 C15 C19 122.8(3) . . y
C11 C16 C17 110.3(3) . . y
C11 C16 C18 112.3(3) . . y
C17 C16 C18 110.7(3) . . y
C15 C19 C21 110.1(3) . . y
C15 C19 C20 111.6(3) . . y
C21 C19 C20 110.7(3) . . y
C23 C22 C27 118.1(3) . . y
C23 C22 N3 121.7(3) . . y
C27 C22 N3 120.2(3) . . y
C24 C23 C22 119.4(3) . . y
C24 C23 C28 118.5(3) . . y
C22 C23 C28 122.0(3) . . y
C25 C24 C23 121.8(3) . . y
C24 C25 C26 119.2(3) . . y
C25 C26 C27 121.9(3) . . y
C26 C27 C22 119.2(3) . . y
C26 C27 C31 118.0(3) . . y
C22 C27 C31 122.7(3) . . y
C23 C28 C30 113.6(3) . . y
C23 C28 C29 108.9(3) . . y
C30 C28 C29 110.1(3) . . y
C27 C31 C32 110.9(3) . . y
C27 C31 C33 112.7(3) . . y
C32 C31 C33 108.7(3) . . y
C77 C71 C72 131.4(19) . . y
C77 C71 C76 111.2(16) . . y
C72 C71 C76 117.2(10) . . y
C73 C72 C71 122.5(11) . . y
C72 C73 C74 121.7(9) . . y
C75 C74 C73 110.1(9) . . y
C74 C75 C76 134.1(11) . . y
C75 C76 C71 114.2(8) . . y
C85 C81 C82 66.7(10) 2_655 . y
C85 C81 C84 64.0(16) 2_655 2_655 y
C82 C81 C84 130.7(15) . 2_655 y
C81 C82 C85 51.5(11) . 2_655 y
C81 C82 C83 175.0(13) . . y
C85 C82 C83 133.4(10) 2_655 . y
C81 C82 C85 119.2(13) . . y
C85 C82 C85 68.1(8) 2_655 . y
C83 C82 C85 65.6(7) . . y
C82 C83 C85 62.7(7) . . y
C82 C83 C84 115.0(9) . . y
C85 C83 C84 52.3(6) . . y
C85 C84 C81 47.3(7) . 2_655 y
C85 C84 C83 62.3(8) . . y
C81 C84 C83 109.3(9) 2_655 . y
C81 C85 C82 61.8(16) 2_655 2_655 y
C81 C85 C84 68.7(17) 2_655 . y
C82 C85 C84 130.5(12) 2_655 . y
C81 C85 C82 170.7(14) 2_655 . y
C82 C85 C82 111.9(8) 2_655 . y
C84 C85 C82 117.2(10) . . y
C81 C85 C83 133.6(18) 2_655 . y
C82 C85 C83 163.0(11) 2_655 . y
C84 C85 C83 65.4(7) . . y
C82 C85 C83 51.8(7) . . y
C81 C85 C85 123(2) 2_655 2_655 y
C82 C85 C85 61.4(8) 2_655 2_655 y
C84 C85 C85 166.5(14) . 2_655 y
C82 C85 C85 50.5(8) . 2_655 y
C83 C85 C85 102.1(12) . 2_655 y
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
Al1 N3 1.878(3) . y
Al1 C41 1.967(3) . y
Al1 C51 1.979(3) . y
Al1 N1 2.036(2) . y
N1 C7 1.331(4) . y
N1 C3 1.355(4) . y
N2 C2 1.283(4) . y
N2 C10 1.433(4) . y
N3 C22 1.431(4) . y
N3 C8 1.463(4) . y
C1 C2 1.497(5) . y
C2 C3 1.476(5) . y
C3 C4 1.379(4) . y
C4 C5 1.380(5) . y
C5 C6 1.371(5) . y
C6 C7 1.389(4) . y
C7 C8 1.513(4) . y
C8 C61 1.526(5) . y
C8 C9 1.544(5) . y
C10 C15 1.402(5) . y
C10 C11 1.402(4) . y
C11 C12 1.395(5) . y
C11 C16 1.508(5) . y
C12 C13 1.362(6) . y
C13 C14 1.380(5) . y
C14 C15 1.387(5) . y
C15 C19 1.516(4) . y
C16 C17 1.534(6) . y
C16 C18 1.537(5) . y
C19 C21 1.523(5) . y
C19 C20 1.532(5) . y
C22 C23 1.418(4) . y
C22 C27 1.421(4) . y
C23 C24 1.394(4) . y
C23 C28 1.521(5) . y
C24 C25 1.367(5) . y
C25 C26 1.370(5) . y
C26 C27 1.393(5) . y
C27 C31 1.515(5) . y
C28 C30 1.529(5) . y
C28 C29 1.534(5) . y
C31 C32 1.527(6) . y
C31 C33 1.541(5) . y
C71 C77 1.229(12) . y
C71 C72 1.371(12) . y
C71 C76 1.437(14) . y
C72 C73 1.304(12) . y
C73 C74 1.543(11) . y
C74 C75 1.195(10) . y
C75 C76 1.397(12) . y
C81 C85 1.134(18) 2_655 y
C81 C82 1.28(2) . y
C81 C84 1.44(3) 2_655 y
C82 C85 1.330(12) 2_655 y
C82 C83 1.338(12) . y
C82 C85 1.513(13) . y
C83 C85 1.550(16) . y
C83 C84 1.593(15) . y
C84 C85 1.387(13) . y
C84 C81 1.44(3) 2_655 y
C85 C81 1.134(18) 2_655 y
C85 C82 1.330(12) 2_655 y
C85 C85 1.60(2) 2_655 y
