#------------------------------------------------------------------------------
#$Date: 2015-08-27 15:42:23 +0200 (jue 27 de ago de 2015) $
#$Revision: 153733 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/76/7117654.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_7117654
loop_
_publ_author_name
'Mothukuri Ganesh Kumar'
'Sushil N. Benke'
'K. Muruga Poopathi Raja'
'Hosahudya N. Gopi'
_publ_section_title
;
 Engineering polypeptide folding through trans double bonds:
 transformation of miniature beta-meanders to hybrid helices
;
_journal_name_full               Chem.Commun.
_journal_page_first              13397
_journal_paper_doi               10.1039/C5cc04523A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C49 H76 N6 O9'
_chemical_formula_weight         893.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-21 deposited with the CCDC.
2015-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.639(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.286(3)
_cell_length_b                   20.892(7)
_cell_length_c                   27.661(9)
_cell_measurement_temperature    100(2)
_cell_volume                     5305(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1258
_diffrn_reflns_av_unetI/netI     0.1680
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90886
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         0.745
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1936
_platon_squeeze_details
;
The volume occupied by solvent molecule is 8.8% of the unit cell.
;
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(9)
_refine_ls_extinction_coef       0.0059(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.443
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         26002
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.449
_refine_ls_R_factor_all          0.2137
_refine_ls_R_factor_gt           0.1417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3136
_refine_ls_wR_factor_ref         0.3355
_reflns_Friedel_coverage         0.926
_reflns_friedel_fraction_full    0.991
_reflns_friedel_fraction_max     0.968
_reflns_number_gt                12853
_reflns_number_total             26002
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04523a2.cif
_cod_data_source_block           MGK_LUgF_HEXA_P4
_cod_database_code               7117654
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
O4 O 0.7011(7) 0.5634(4) 0.0161(2) 0.0324(16) Uani 1 1 d . . . . .
O13 O 0.6990(6) 0.5667(4) 0.51677(18) 0.0327(17) Uani 1 1 d . . . . .
O5 O 0.3988(7) 0.4211(4) 0.06990(18) 0.0312(16) Uani 1 1 d . . . . .
O16 O 0.5264(7) 0.5241(4) 0.7192(2) 0.0390(19) Uani 1 1 d . . . . .
O3 O 0.6539(8) 0.4327(4) -0.07123(19) 0.0388(19) Uani 1 1 d . . . . .
O14 O 0.3789(7) 0.4173(4) 0.5573(3) 0.0415(18) Uani 1 1 d . . . . .
O12 O 0.6400(8) 0.4500(4) 0.4202(2) 0.047(2) Uani 1 1 d . . . . .
N19 N 0.4971(8) 0.5596(4) -0.0408(2) 0.0230(16) Uani 1 1 d . U . . .
H19 H 0.4633 0.5557 -0.0713 0.028 Uiso 1 1 calc R U . . .
O11 O 0.3247(7) 0.5244(4) 0.3678(2) 0.045(2) Uani 1 1 d . . . . .
N18 N 0.6769(8) 0.5026(4) 0.1114(2) 0.0228(16) Uani 1 1 d . U . . .
H18 H 0.6723 0.5181 0.0824 0.027 Uiso 1 1 calc R U . . .
O00B O 0.6974(8) 0.4129(4) 0.1579(2) 0.044(2) Uani 1 1 d . . . . .
N24 N 0.6581(8) 0.4892(4) 0.6062(2) 0.0266(19) Uani 1 1 d . . . . .
H24 H 0.6533 0.5094 0.5789 0.032 Uiso 1 1 calc R U . . .
O7 O 0.5385(8) 0.5595(4) 0.2175(2) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.2728(7) 0.5351(4) -0.2056(2) 0.047(2) Uani 1 1 d . . . . .
O2 O 0.3231(7) 0.4915(5) -0.1293(2) 0.059(3) Uani 1 1 d . . . . .
O10 O 0.2730(7) 0.5747(5) 0.2917(2) 0.049(2) Uani 1 1 d . . . . .
N16 N 0.5903(8) 0.4191(4) 0.0298(2) 0.0250(18) Uani 1 1 d . . . . .
H16 H 0.6234 0.4281 0.0032 0.030 Uiso 1 1 calc R U . . .
O15 O 0.6821(8) 0.3940(4) 0.6441(3) 0.048(2) Uani 1 1 d . . . . .
N25 N 0.4102(7) 0.4813(4) 0.6487(2) 0.030(2) Uani 1 1 d . . . . .
H25 H 0.4172 0.4707 0.6191 0.036 Uiso 1 1 calc R U . . .
N15 N 0.6625(8) 0.5251(4) -0.1114(2) 0.0302(19) Uani 1 1 d . . . . .
H15 H 0.6447 0.5447 -0.1389 0.036 Uiso 1 1 calc R U . . .
N23 N 0.5742(8) 0.4211(5) 0.5174(3) 0.040(2) Uani 1 1 d . . . . .
H23 H 0.6089 0.4342 0.4921 0.048 Uiso 1 1 calc R U . . .
N17 N 0.4246(9) 0.5023(5) 0.1535(3) 0.041(2) Uani 1 1 d . . . . .
H17 H 0.4320 0.4864 0.1253 0.050 Uiso 1 1 calc R U . . .
C15 C 0.6437(10) 0.5604(5) -0.0273(3) 0.024(2) Uani 1 1 d . . . . .
C89 C 0.0155(10) 0.5786(5) 0.5836(3) 0.027(2) Uani 1 1 d . . . . .
H89 H -0.0400 0.5484 0.5643 0.033 Uiso 1 1 calc R U . . .
N21 N 0.6611(9) 0.5491(5) 0.3876(3) 0.045(3) Uani 1 1 d . . . . .
H21 H 0.6431 0.5724 0.3617 0.054 Uiso 1 1 calc R U . . .
C64 C 0.6383(9) 0.5711(5) 0.4737(3) 0.025(2) Uani 1 1 d . . . . .
C67 C 0.4199(10) 0.6914(5) 0.5142(4) 0.038(3) Uani 1 1 d . . . . .
C40 C 0.0233(11) 0.5896(6) 0.0800(3) 0.037(3) Uani 1 1 d . . . . .
H40 H -0.0281 0.5565 0.0627 0.044 Uiso 1 1 calc R U . . .
C85 C 0.5236(10) 0.5087(5) 0.6755(3) 0.028(2) Uani 1 1 d . . . . .
N20 N 0.4550(9) 0.5071(5) 0.3057(3) 0.046(3) Uani 1 1 d . . . . .
H20 H 0.4643 0.5154 0.2758 0.055 Uiso 1 1 calc R U . . .
N14 N 0.4655(9) 0.4709(5) -0.1886(3) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.4792 0.4774 -0.2183 0.053 Uiso 1 1 calc R U . . .
C90 C -0.0194(11) 0.6424(5) 0.5744(3) 0.032(2) Uani 1 1 d . U . . .
H90 H -0.0970 0.6548 0.5510 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4494(11) 0.4262(5) 0.0315(3) 0.029(2) Uani 1 1 d . . . . .
C36 C 0.5404(11) 0.5344(5) 0.1773(3) 0.033(2) Uani 1 1 d . U . . .
C32 C 0.6891(11) 0.4407(6) 0.1169(3) 0.039(3) Uani 1 1 d . . . . .
C66 C 0.3165(10) 0.6377(5) 0.4965(3) 0.024(2) Uani 1 1 d . . . . .
H66A H 0.2691 0.6476 0.4636 0.029 Uiso 1 1 calc R U . . .
H66B H 0.2416 0.6353 0.5174 0.029 Uiso 1 1 calc R U . . .
C39 C 0.1355(11) 0.5731(7) 0.1183(3) 0.048(3) Uani 1 1 d . . . . .
C72 C 0.4448(11) 0.7127(5) 0.5605(3) 0.034(2) Uani 1 1 d . . . . .
H72 H 0.3879 0.6950 0.5820 0.040 Uiso 1 1 calc R U . . .
C54 C 0.3466(11) 0.5354(6) 0.3256(4) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.3508(10) 0.4447(5) -0.0143(3) 0.033(3) Uani 1 1 d . . . . .
H25A H 0.2743 0.4129 -0.0207 0.039 Uiso 1 1 calc R U . . .
H25B H 0.4064 0.4435 -0.0413 0.039 Uiso 1 1 calc R U . . .
C41 C -0.0147(13) 0.6513(7) 0.0666(3) 0.049(3) Uani 1 1 d . . . . .
H41 H -0.0914 0.6597 0.0417 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3920(9) 0.5652(5) -0.0054(3) 0.023(2) Uani 1 1 d . . . . .
H16A H 0.4457 0.5622 0.0279 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7318(9) 0.5614(5) -0.0691(3) 0.025(2) Uani 1 1 d . . . . .
O9 O 0.2554(13) 0.3201(6) 0.2632(4) 0.084(3) Uani 1 1 d . . . . .
C82 C 0.6508(10) 0.5270(5) 0.6509(3) 0.030(2) Uani 1 1 d . . . . .
C17 C 0.3116(12) 0.6300(5) -0.0110(4) 0.035(3) Uani 1 1 d . . . . .
H17A H 0.2627 0.6341 -0.0444 0.043 Uiso 1 1 calc R U . . .
H17B H 0.2376 0.6305 0.0103 0.043 Uiso 1 1 calc R U . . .
C37 C 0.2920(10) 0.4931(5) 0.1719(3) 0.030(2) Uani 1 1 d . U . . .
H37 H 0.2877 0.5206 0.2004 0.036 Uiso 1 1 calc R U . . .
C75 C 0.4314(11) 0.4292(5) 0.5183(4) 0.040(3) Uani 1 1 d . . . . .
C11 C 0.6255(11) 0.4648(6) -0.1101(3) 0.035(3) Uani 1 1 d . . . . .
C76 C 0.6724(10) 0.3922(5) 0.5556(4) 0.033(2) Uani 1 1 d . . . . .
H76 H 0.6430 0.3475 0.5585 0.039 Uiso 1 1 calc R U . . .
C62 C 0.7333(9) 0.5787(6) 0.4320(3) 0.035(3) Uani 1 1 d . . . . .
C68 C 0.4994(12) 0.7221(5) 0.4817(4) 0.038(3) Uani 1 1 d . . . . .
H68 H 0.4840 0.7118 0.4486 0.045 Uiso 1 1 calc R U . . .
C71 C 0.5410(14) 0.7559(6) 0.5788(4) 0.047(3) Uani 1 1 d . . . . .
H71 H 0.5513 0.7665 0.6118 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6704(12) 0.5470(6) 0.1521(3) 0.041(3) Uani 1 1 d . . . . .
C93 C 0.2077(11) 0.6052(6) 0.6465(4) 0.042(3) Uani 1 1 d . . . . .
H93 H 0.2838 0.5937 0.6708 0.051 Uiso 1 1 calc R U . . .
C38 C 0.1631(11) 0.5070(6) 0.1315(3) 0.039(3) Uani 1 1 d . . . . .
H38A H 0.1792 0.4839 0.1024 0.047 Uiso 1 1 calc R U . . .
H38B H 0.0758 0.4895 0.1418 0.047 Uiso 1 1 calc R U . . .
C81 C 0.6717(11) 0.4248(6) 0.6056(4) 0.039(3) Uani 1 1 d . . . . .
C73 C 0.2768(10) 0.5207(5) 0.4817(3) 0.033(2) Uani 1 1 d . . . . .
H73A H 0.2160 0.5336 0.4516 0.040 Uiso 1 1 calc R U . . .
H73B H 0.2149 0.5180 0.5069 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3506(11) 0.4979(7) -0.1716(3) 0.048(3) Uani 1 1 d . . . . .
C77 C 0.8318(11) 0.3928(6) 0.5443(4) 0.045(3) Uani 1 1 d . . . . .
H77A H 0.8493 0.4331 0.5288 0.054 Uiso 1 1 calc R U . . .
H77B H 0.8983 0.3903 0.5748 0.054 Uiso 1 1 calc R U . . .
C63 C 0.7505(11) 0.6502(6) 0.4207(4) 0.041(3) Uani 1 1 d . . . . .
H63A H 0.8104 0.6548 0.3955 0.062 Uiso 1 1 calc R U . . .
H63B H 0.7956 0.6719 0.4497 0.062 Uiso 1 1 calc R U . . .
H63C H 0.6564 0.6686 0.4099 0.062 Uiso 1 1 calc R U . . .
C86 C 0.2752(9) 0.4682(6) 0.6670(3) 0.043(3) Uani 1 1 d . . . . .
H86 H 0.2723 0.4932 0.6968 0.051 Uiso 1 1 calc R U . . .
C24 C 0.2814(10) 0.5093(5) -0.0134(3) 0.032(3) Uani 1 1 d . . . . .
H24A H 0.2216 0.5101 0.0124 0.039 Uiso 1 1 calc R U . . .
H24B H 0.2177 0.5159 -0.0442 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7491(11) 0.6322(5) -0.0847(4) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.7837 0.6333 -0.1157 0.056 Uiso 1 1 calc R U . . .
H13B H 0.8177 0.6535 -0.0606 0.056 Uiso 1 1 calc R U . . .
H13C H 0.6566 0.6535 -0.0874 0.056 Uiso 1 1 calc R U . . .
C91 C 0.0704(13) 0.6876(6) 0.6029(4) 0.046(3) Uani 1 1 d . . . . .
H91 H 0.0561 0.7313 0.5975 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5635(12) 0.4318(7) -0.1570(3) 0.053(4) Uani 1 1 d . . . . .
H6 H 0.5074 0.3950 -0.1481 0.063 Uiso 1 1 calc R U . . .
C27 C 0.6917(10) 0.3963(5) 0.0725(3) 0.031(2) Uani 1 1 d . . . . .
H27 H 0.6632 0.3531 0.0809 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8480(11) 0.3944(5) 0.0596(4) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.8643 0.4332 0.0420 0.045 Uiso 1 1 calc R U . . .
H28B H 0.9162 0.3945 0.0899 0.045 Uiso 1 1 calc R U . . .
O8 O 0.0872(12) 0.2986(6) 0.2061(4) 0.088(3) Uani 1 1 d . . . . .
C69 C 0.6085(13) 0.7713(6) 0.5008(5) 0.055(4) Uani 1 1 d . . . . .
H69 H 0.6641 0.7921 0.4803 0.066 Uiso 1 1 calc R U . . .
C60 C 0.6211(11) 0.4882(8) 0.3845(3) 0.050(4) Uani 1 1 d . . . . .
C70 C 0.6243(13) 0.7848(5) 0.5495(4) 0.043(3) Uani 1 1 d . . . . .
H70 H 0.6939 0.8145 0.5626 0.051 Uiso 1 1 calc R U . . .
C87 C 0.1481(10) 0.4900(6) 0.6270(3) 0.039(3) Uani 1 1 d . . . . .
H87A H 0.1639 0.4707 0.5963 0.046 Uiso 1 1 calc R U . . .
H87B H 0.0588 0.4720 0.6353 0.046 Uiso 1 1 calc R U . . .
C74 C 0.3384(10) 0.4538(5) 0.4741(4) 0.035(2) Uani 1 1 d . U . . .
H74A H 0.2582 0.4243 0.4649 0.042 Uiso 1 1 calc R U . . .
H74B H 0.3950 0.4554 0.4474 0.042 Uiso 1 1 calc R U . . .
C92 C 0.1777(11) 0.6665(6) 0.6384(4) 0.037(3) Uani 1 1 d . . . . .
H92 H 0.2326 0.6967 0.6578 0.044 Uiso 1 1 calc R U . . .
C84 C 0.7994(11) 0.5247(7) 0.6842(3) 0.049(3) Uani 1 1 d . . . . .
H84A H 0.8167 0.4821 0.6969 0.074 Uiso 1 1 calc R U . . .
H84B H 0.7991 0.5541 0.7108 0.074 Uiso 1 1 calc R U . . .
H84C H 0.8749 0.5363 0.6657 0.074 Uiso 1 1 calc R U . . .
C44 C 0.2094(13) 0.6264(6) 0.1442(4) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.2835 0.6194 0.1702 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8840(10) 0.5355(6) -0.0523(3) 0.035(3) Uani 1 1 d . . . . .
H14A H 0.8772 0.4943 -0.0374 0.052 Uiso 1 1 calc R U . . .
H14B H 0.9360 0.5643 -0.0289 0.052 Uiso 1 1 calc R U . . .
H14C H 0.9348 0.5315 -0.0799 0.052 Uiso 1 1 calc R U . . .
C45 C 0.2889(15) 0.4211(6) 0.1864(4) 0.053(3) Uani 1 1 d . . . . .
H45A H 0.2735 0.3951 0.1571 0.063 Uiso 1 1 calc R U . . .
H45B H 0.3823 0.4094 0.2050 0.063 Uiso 1 1 calc R U . . .
O18 O 0.1668(15) 0.3309(7) 0.7727(4) 0.117(5) Uani 1 1 d . . . . .
O17 O 0.162(2) 0.2637(8) 0.7139(4) 0.145(7) Uani 1 1 d . . . . .
C55 C 0.5532(13) 0.4643(6) 0.3331(3) 0.045(3) Uani 1 1 d . . . . .
H55 H 0.4997 0.4248 0.3375 0.054 Uiso 1 1 calc R U . . .
C96 C 0.1599(16) 0.3154(9) 0.7301(5) 0.067(4) Uani 1 1 d . . . . .
C83 C 0.6252(12) 0.5960(6) 0.6344(3) 0.038(3) Uani 1 1 d . . . . .
H83A H 0.7094 0.6117 0.6218 0.058 Uiso 1 1 calc R U . . .
H83B H 0.6080 0.6218 0.6617 0.058 Uiso 1 1 calc R U . . .
H83C H 0.5420 0.5981 0.6093 0.058 Uiso 1 1 calc R U . . .
C61 C 0.8850(11) 0.5497(6) 0.4480(4) 0.040(3) Uani 1 1 d . U . . .
H61A H 0.8750 0.5064 0.4585 0.060 Uiso 1 1 calc R U . . .
H61B H 0.9357 0.5743 0.4746 0.060 Uiso 1 1 calc R U . . .
H61C H 0.9391 0.5504 0.4211 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6455(13) 0.3657(7) -0.2297(4) 0.052(3) Uani 1 1 d . . . . .
H8 H 0.5955 0.3943 -0.2549 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6944(14) 0.4037(7) -0.1828(3) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.7550 0.4390 -0.1903 0.071 Uiso 1 1 calc R U . . .
H7B H 0.7540 0.3761 -0.1596 0.071 Uiso 1 1 calc R U . . .
C29 C 0.8813(13) 0.3382(6) 0.0297(4) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.7981 0.3312 0.0040 0.054 Uiso 1 1 calc R U . . .
C18 C 0.4048(15) 0.6825(8) 0.0002(6) 0.070(5) Uani 1 1 d . . . . .
C101 C 0.8124(11) 0.5469(6) 0.1866(4) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.8332 0.5043 0.1987 0.071 Uiso 1 1 calc R U . . .
H10B H 0.8053 0.5752 0.2135 0.071 Uiso 1 1 calc R U . . .
H10C H 0.8892 0.5611 0.1695 0.071 Uiso 1 1 calc R U . . .
C3 C 0.1403(12) 0.5683(7) -0.1932(3) 0.048(3) Uani 1 1 d . U . . .
C2 C 0.1770(15) 0.6103(7) -0.1501(4) 0.062(4) Uani 1 1 d . . . . .
H2A H 0.0949 0.6369 -0.1467 0.093 Uiso 1 1 calc R U . . .
H2B H 0.2588 0.6367 -0.1543 0.093 Uiso 1 1 calc R U . . .
H2C H 0.2010 0.5845 -0.1213 0.093 Uiso 1 1 calc R U . . .
C78 C 0.8641(12) 0.3394(6) 0.5120(5) 0.053(3) Uani 1 1 d . . . . .
H78 H 0.7785 0.3324 0.4872 0.063 Uiso 1 1 calc R U . . .
C56 C 0.6707(15) 0.4480(8) 0.3027(4) 0.068(5) Uani 1 1 d . . . . .
H56A H 0.6252 0.4277 0.2727 0.082 Uiso 1 1 calc R U . . .
H56B H 0.7150 0.4875 0.2939 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6494(14) 0.6149(6) 0.1292(4) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.7183 0.6213 0.1070 0.076 Uiso 1 1 calc R U . . .
H34B H 0.6646 0.6465 0.1546 0.076 Uiso 1 1 calc R U . . .
H34C H 0.5523 0.6188 0.1118 0.076 Uiso 1 1 calc R U . . .
C51 C 0.1621(17) 0.6202(8) 0.3073(4) 0.072(4) Uani 1 1 d . U . . .
C42 C 0.0661(13) 0.7017(8) 0.0918(4) 0.062(4) Uani 1 1 d . . . . .
H42 H 0.0489 0.7441 0.0825 0.074 Uiso 1 1 calc R U . . .
C1 C 0.0210(11) 0.5212(8) -0.1890(4) 0.070(5) Uani 1 1 d . . . . .
H1A H 0.0288 0.5064 -0.1559 0.105 Uiso 1 1 calc R U . . .
H1B H 0.0297 0.4855 -0.2102 0.105 Uiso 1 1 calc R U . . .
H1C H -0.0718 0.5415 -0.1983 0.105 Uiso 1 1 calc R U . . .
C23 C 0.4792(15) 0.7123(8) -0.0301(5) 0.069(4) Uani 1 1 d . . . . .
H23A H 0.4629 0.7014 -0.0631 0.083 Uiso 1 1 calc R U . . .
C19 C 0.4239(17) 0.7075(8) 0.0493(5) 0.068(4) Uani 1 1 d . . . . .
H19A H 0.3677 0.6893 0.0708 0.082 Uiso 1 1 calc R U . . .
C57 C 0.7862(17) 0.4057(7) 0.3266(4) 0.069(5) Uani 1 1 d . . . . .
H57 H 0.8286 0.4259 0.3574 0.083 Uiso 1 1 calc R U . . .
C47 C 0.169(2) 0.3314(10) 0.2278(5) 0.087(6) Uani 1 1 d . U . . .
C9 C 0.5425(18) 0.3074(7) -0.2219(5) 0.085(5) Uani 1 1 d . . . . .
H9A H 0.5783 0.2864 -0.1916 0.127 Uiso 1 1 calc R U . . .
H9B H 0.5413 0.2776 -0.2484 0.127 Uiso 1 1 calc R U . . .
H9C H 0.4456 0.3228 -0.2210 0.127 Uiso 1 1 calc R U . . .
C94 C 0.2681(13) 0.3960(8) 0.6790(4) 0.066(4) Uani 1 1 d . . . . .
H94A H 0.2692 0.3712 0.6494 0.079 Uiso 1 1 calc R U . . .
H94B H 0.3530 0.3842 0.7021 0.079 Uiso 1 1 calc R U . . .
C10 C 0.7834(15) 0.3390(7) -0.2465(4) 0.068(4) Uani 1 1 d . . . . .
H10D H 0.8569 0.3717 -0.2437 0.102 Uiso 1 1 calc R U . . .
H10E H 0.7615 0.3255 -0.2800 0.102 Uiso 1 1 calc R U . . .
H10F H 0.8184 0.3032 -0.2264 0.102 Uiso 1 1 calc R U . . .
C46 C 0.1687(19) 0.4074(8) 0.2170(4) 0.079(5) Uani 1 1 d . U . . .
H46A H 0.0751 0.4204 0.1993 0.095 Uiso 1 1 calc R U . . .
H46B H 0.1863 0.4311 0.2475 0.095 Uiso 1 1 calc R U . . .
C80 C 0.8948(13) 0.2795(7) 0.5404(6) 0.074(5) Uani 1 1 d . . . . .
H80A H 0.9827 0.2845 0.5632 0.111 Uiso 1 1 calc R U . . .
H80B H 0.9062 0.2449 0.5185 0.111 Uiso 1 1 calc R U . . .
H80C H 0.8153 0.2704 0.5578 0.111 Uiso 1 1 calc R U . . .
C4 C 0.0982(13) 0.6120(10) -0.2400(3) 0.086(6) Uani 1 1 d . . . . .
H4A H 0.0132 0.6367 -0.2365 0.129 Uiso 1 1 calc R U . . .
H4B H 0.0781 0.5855 -0.2686 0.129 Uiso 1 1 calc R U . . .
H4C H 0.1776 0.6403 -0.2433 0.129 Uiso 1 1 calc R U . . .
C31 C 0.9055(14) 0.2764(6) 0.0609(5) 0.060(4) Uani 1 1 d . . . . .
H31A H 0.9144 0.2405 0.0399 0.089 Uiso 1 1 calc R U . . .
H31B H 0.8241 0.2699 0.0780 0.089 Uiso 1 1 calc R U . . .
H31C H 0.9930 0.2805 0.0841 0.089 Uiso 1 1 calc R U . . .
C79 C 0.9959(14) 0.3574(8) 0.4856(6) 0.077(5) Uani 1 1 d . . . . .
H79A H 1.0815 0.3627 0.5094 0.115 Uiso 1 1 calc R U . . .
H79B H 0.9752 0.3967 0.4679 0.115 Uiso 1 1 calc R U . . .
H79C H 1.0119 0.3239 0.4632 0.115 Uiso 1 1 calc R U . . .
C50 C 0.1158(15) 0.6593(8) 0.2602(4) 0.067(4) Uani 1 1 d . . . . .
H50A H 0.0197 0.6466 0.2455 0.100 Uiso 1 1 calc R U . . .
H50B H 0.1830 0.6516 0.2376 0.100 Uiso 1 1 calc R U . . .
H50C H 0.1158 0.7041 0.2681 0.100 Uiso 1 1 calc R U . . .
C20 C 0.516(2) 0.7552(11) 0.0671(6) 0.099(7) Uani 1 1 d . . . . .
H20A H 0.5229 0.7696 0.0992 0.119 Uiso 1 1 calc R U . . .
C22 C 0.591(2) 0.7641(8) -0.0130(6) 0.092(6) Uani 1 1 d . . . . .
H22 H 0.6494 0.7828 -0.0336 0.111 Uiso 1 1 calc R U . . .
C43 C 0.1701(16) 0.6859(7) 0.1303(5) 0.072(4) Uani 1 1 d . . . . .
H43 H 0.2176 0.7194 0.1483 0.086 Uiso 1 1 calc R U . . .
C30 C 1.0159(15) 0.3524(8) 0.0052(5) 0.073(4) Uani 1 1 d . . . . .
H30A H 0.9919 0.3844 -0.0196 0.109 Uiso 1 1 calc R U . . .
H30B H 1.0461 0.3140 -0.0095 0.109 Uiso 1 1 calc R U . . .
H30C H 1.0936 0.3677 0.0292 0.109 Uiso 1 1 calc R U . . .
C58 C 0.740(2) 0.3398(8) 0.3380(6) 0.106(6) Uani 1 1 d . . . . .
H58A H 0.6986 0.3405 0.3678 0.159 Uiso 1 1 calc R U . . .
H58B H 0.8232 0.3119 0.3418 0.159 Uiso 1 1 calc R U . . .
H58C H 0.6689 0.3246 0.3118 0.159 Uiso 1 1 calc R U . . .
C49 C 0.1534(16) 0.2409(8) 0.3104(4) 0.071(5) Uani 1 1 d . . . . .
H49A H 0.1214 0.2829 0.3183 0.107 Uiso 1 1 calc R U . . .
H49B H 0.2010 0.2206 0.3397 0.107 Uiso 1 1 calc R U . . .
H49C H 0.0708 0.2158 0.2966 0.107 Uiso 1 1 calc R U . . .
C97 C 0.182(2) 0.2715(10) 0.8106(5) 0.106(7) Uani 1 1 d D U . . .
H97A H 0.1025 0.2409 0.8041 0.127 Uiso 1 1 calc R U . . .
H97B H 0.2751 0.2499 0.8133 0.127 Uiso 1 1 calc R U . . .
C95 C 0.133(2) 0.3806(10) 0.7002(7) 0.103(6) Uani 1 1 d . U . . .
H95A H 0.0507 0.3759 0.6743 0.124 Uiso 1 1 calc R U . . .
H95B H 0.1114 0.4148 0.7218 0.124 Uiso 1 1 calc R U . . .
C21 C 0.598(2) 0.7806(9) 0.0348(9) 0.122(9) Uani 1 1 d . . . . .
H21A H 0.6643 0.8122 0.0466 0.147 Uiso 1 1 calc R U . . .
C48 C 0.256(3) 0.2464(10) 0.2749(9) 0.145(10) Uani 1 1 d . . . . .
H48A H 0.2232 0.2216 0.2456 0.175 Uiso 1 1 calc R U . . .
H48B H 0.3527 0.2321 0.2890 0.175 Uiso 1 1 calc R U . . .
C52 C 0.243(2) 0.6647(10) 0.3467(5) 0.123(8) Uani 1 1 d . U . . .
H52A H 0.1804 0.6993 0.3528 0.184 Uiso 1 1 calc R U . . .
H52B H 0.3286 0.6816 0.3355 0.184 Uiso 1 1 calc R U . . .
H52C H 0.2715 0.6410 0.3763 0.184 Uiso 1 1 calc R U . . .
C59 C 0.914(2) 0.3998(11) 0.2925(5) 0.154(12) Uani 1 1 d . . . . .
H59A H 0.8714 0.3896 0.2596 0.230 Uiso 1 1 calc R U . . .
H59B H 0.9808 0.3666 0.3051 0.230 Uiso 1 1 calc R U . . .
H59C H 0.9651 0.4398 0.2928 0.230 Uiso 1 1 calc R U . . .
C53 C 0.041(2) 0.5788(15) 0.3168(8) 0.198(17) Uani 1 1 d . . . . .
H53A H 0.0513 0.5372 0.3030 0.296 Uiso 1 1 calc R U . . .
H53B H -0.0500 0.5973 0.3023 0.296 Uiso 1 1 calc R U . . .
H53C H 0.0422 0.5748 0.3515 0.296 Uiso 1 1 calc R U . . .
C98 C 0.168(3) 0.3184(13) 0.8560(7) 0.176(12) Uani 1 1 d D U . . .
H98A H 0.2627 0.3332 0.8701 0.264 Uiso 1 1 calc R U . . .
H98B H 0.1244 0.2955 0.8803 0.264 Uiso 1 1 calc R U . . .
H98C H 0.1076 0.3544 0.8448 0.264 Uiso 1 1 calc R U . . .
N26 N 0.4957(8) 0.5737(4) 0.4600(2) 0.0233(16) Uani 1 1 d . U . . .
H26 H 0.4623 0.5760 0.4293 0.028 Uiso 1 1 calc R U . . .
C100 C 0.1245(10) 0.5559(5) 0.6185(3) 0.028(2) Uani 1 1 d . . . . .
C99 C 0.3904(9) 0.5727(5) 0.4960(3) 0.0229(19) Uani 1 1 d . U . . .
H99 H 0.4432 0.5635 0.5287 0.027 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C15 N19 C16 123.3(7) . .
C15 N19 H19 118.4 . .
C16 N19 H19 118.4 . .
C32 N18 C33 123.4(8) . .
C32 N18 H18 118.3 . .
C33 N18 H18 118.3 . .
C81 N24 C82 123.8(8) . .
C81 N24 H24 118.1 . .
C82 N24 H24 118.1 . .
C5 O1 C3 118.8(7) . .
C54 O10 C51 118.8(8) . .
C26 N16 C27 121.6(6) . .
C26 N16 H16 119.2 . .
C27 N16 H16 119.2 . .
C85 N25 C86 123.0(7) . .
C85 N25 H25 118.5 . .
C86 N25 H25 118.5 . .
C11 N15 C12 124.4(8) . .
C11 N15 H15 117.8 . .
C12 N15 H15 117.8 . .
C75 N23 C76 124.5(9) . .
C75 N23 H23 117.7 . .
C76 N23 H23 117.7 . .
C36 N17 C37 124.3(7) . .
C36 N17 H17 117.9 . .
C37 N17 H17 117.9 . .
O4 C15 N19 122.3(7) . .
O4 C15 C12 122.4(8) . .
N19 C15 C12 115.2(7) . .
C100 C89 C90 126.1(10) . .
C100 C89 H89 117.0 . .
C90 C89 H89 117.0 . .
C60 N21 C62 123.7(10) . .
C60 N21 H21 118.1 . .
C62 N21 H21 118.1 . .
O13 C64 N26 124.7(7) . .
O13 C64 C62 119.4(7) . .
N26 C64 C62 115.8(7) . .
C72 C67 C68 115.4(11) . .
C72 C67 C66 124.4(9) . .
C68 C67 C66 120.2(10) . .
C41 C40 C39 124.2(11) . .
C41 C40 H40 117.9 . .
C39 C40 H40 117.9 . .
O16 C85 N25 123.7(8) . .
O16 C85 C82 118.1(8) . .
N25 C85 C82 118.1(7) . .
C54 N20 C55 121.1(9) . .
C54 N20 H20 119.5 . .
C55 N20 H20 119.5 . .
C5 N14 C6 119.4(8) . .
C5 N14 H14 120.3 . .
C6 N14 H14 120.3 . .
C89 C90 C91 116.0(10) . .
C89 C90 H90 122.0 . .
C91 C90 H90 122.0 . .
O5 C26 N16 121.9(8) . .
O5 C26 C25 119.3(9) . .
N16 C26 C25 118.8(7) . .
O7 C36 N17 122.2(9) . .
O7 C36 C33 117.7(10) . .
N17 C36 C33 119.7(7) . .
O00B C32 N18 123.4(9) . .
O00B C32 C27 115.6(10) . .
N18 C32 C27 121.0(8) . .
C67 C66 C99 113.5(7) . .
C67 C66 H66A 108.9 . .
C99 C66 H66A 108.9 . .
C67 C66 H66B 108.9 . .
C99 C66 H66B 108.9 . .
H66A C66 H66B 107.7 . .
C40 C39 C44 115.2(12) . .
C40 C39 C38 120.5(11) . .
C44 C39 C38 124.1(9) . .
C71 C72 C67 127.1(10) . .
C71 C72 H72 116.5 . .
C67 C72 H72 116.5 . .
O11 C54 O10 129.0(9) . .
O11 C54 N20 122.8(10) . .
O10 C54 N20 108.2(9) . .
C26 C25 C24 115.4(8) . .
C26 C25 H25A 108.4 . .
C24 C25 H25A 108.4 . .
C26 C25 H25B 108.4 . .
C24 C25 H25B 108.4 . .
H25A C25 H25B 107.5 . .
C40 C41 C42 118.1(10) . .
C40 C41 H41 121.0 . .
C42 C41 H41 121.0 . .
N19 C16 C17 110.9(7) . .
N19 C16 C24 109.4(7) . .
C17 C16 C24 110.3(7) . .
N19 C16 H16A 108.7 . .
C17 C16 H16A 108.7 . .
C24 C16 H16A 108.7 . .
N15 C12 C15 112.4(7) . .
N15 C12 C14 109.8(8) . .
C15 C12 C14 110.2(7) . .
N15 C12 C13 108.8(7) . .
C15 C12 C13 108.4(8) . .
C14 C12 C13 107.1(8) . .
C47 O9 C48 110.0(17) . .
N24 C82 C85 112.5(8) . .
N24 C82 C83 106.2(7) . .
C85 C82 C83 106.3(8) . .
N24 C82 C84 109.6(8) . .
C85 C82 C84 114.6(7) . .
C83 C82 C84 107.2(9) . .
C18 C17 C16 113.0(9) . .
C18 C17 H17A 109.0 . .
C16 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
C16 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
N17 C37 C38 109.7(7) . .
N17 C37 C45 106.0(9) . .
C38 C37 C45 109.1(9) . .
N17 C37 H37 110.6 . .
C38 C37 H37 110.6 . .
C45 C37 H37 110.6 . .
O14 C75 N23 119.6(10) . .
O14 C75 C74 121.2(9) . .
N23 C75 C74 119.2(9) . .
O3 C11 N15 120.9(8) . .
O3 C11 C6 119.7(11) . .
N15 C11 C6 119.1(9) . .
N23 C76 C81 113.0(8) . .
N23 C76 C77 111.7(9) . .
C81 C76 C77 108.0(8) . .
N23 C76 H76 108.0 . .
C81 C76 H76 108.0 . .
C77 C76 H76 108.0 . .
N21 C62 C61 111.4(8) . .
N21 C62 C63 107.0(8) . .
C61 C62 C63 108.8(9) . .
N21 C62 C64 110.1(8) . .
C61 C62 C64 109.9(7) . .
C63 C62 C64 109.6(8) . .
C67 C68 C69 119.1(10) . .
C67 C68 H68 120.5 . .
C69 C68 H68 120.5 . .
C72 C71 C70 119.6(10) . .
C72 C71 H71 120.2 . .
C70 C71 H71 120.2 . .
N18 C33 C101 110.6(8) . .
N18 C33 C36 111.9(9) . .
C101 C33 C36 113.2(8) . .
N18 C33 C34 106.3(8) . .
C101 C33 C34 107.7(10) . .
C36 C33 C34 106.8(9) . .
C92 C93 C100 121.2(10) . .
C92 C93 H93 119.4 . .
C100 C93 H93 119.4 . .
C39 C38 C37 117.1(9) . .
C39 C38 H38A 108.0 . .
C37 C38 H38A 108.0 . .
C39 C38 H38B 108.0 . .
C37 C38 H38B 108.0 . .
H38A C38 H38B 107.3 . .
O15 C81 N24 120.3(10) . .
O15 C81 C76 122.2(11) . .
N24 C81 C76 117.5(9) . .
C99 C73 C74 115.3(7) . .
C99 C73 H73A 108.5 . .
C74 C73 H73A 108.5 . .
C99 C73 H73B 108.5 . .
C74 C73 H73B 108.5 . .
H73A C73 H73B 107.5 . .
O2 C5 O1 123.7(11) . .
O2 C5 N14 124.6(10) . .
O1 C5 N14 111.6(8) . .
C78 C77 C76 113.4(9) . .
C78 C77 H77A 108.9 . .
C76 C77 H77A 108.9 . .
C78 C77 H77B 108.9 . .
C76 C77 H77B 108.9 . .
H77A C77 H77B 107.7 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
N25 C86 C94 109.0(9) . .
N25 C86 C87 107.5(7) . .
C94 C86 C87 112.6(9) . .
N25 C86 H86 109.2 . .
C94 C86 H86 109.2 . .
C87 C86 H86 109.2 . .
C25 C24 C16 113.8(7) . .
C25 C24 H24A 108.8 . .
C16 C24 H24A 108.8 . .
C25 C24 H24B 108.8 . .
C16 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C92 C91 C90 119.2(11) . .
C92 C91 H91 120.4 . .
C90 C91 H91 120.4 . .
N14 C6 C11 113.1(11) . .
N14 C6 C7 113.2(8) . .
C11 C6 C7 109.4(8) . .
N14 C6 H6 106.9 . .
C11 C6 H6 106.9 . .
C7 C6 H6 106.9 . .
N16 C27 C32 111.0(8) . .
N16 C27 C28 109.5(7) . .
C32 C27 C28 109.0(8) . .
N16 C27 H27 109.1 . .
C32 C27 H27 109.1 . .
C28 C27 H27 109.1 . .
C29 C28 C27 115.3(10) . .
C29 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28B 108.5 . .
C27 C28 H28B 108.5 . .
H28A C28 H28B 107.5 . .
C70 C69 C68 117.6(11) . .
C70 C69 H69 121.2 . .
C68 C69 H69 121.2 . .
O12 C60 N21 123.5(9) . .
O12 C60 C55 120.3(13) . .
N21 C60 C55 116.2(11) . .
C71 C70 C69 121.2(12) . .
C71 C70 H70 119.4 . .
C69 C70 H70 119.4 . .
C100 C87 C86 119.0(9) . .
C100 C87 H87A 107.6 . .
C86 C87 H87A 107.6 . .
C100 C87 H87B 107.6 . .
C86 C87 H87B 107.6 . .
H87A C87 H87B 107.0 . .
C75 C74 C73 112.8(9) . .
C75 C74 H74A 109.0 . .
C73 C74 H74A 109.0 . .
C75 C74 H74B 109.0 . .
C73 C74 H74B 109.0 . .
H74A C74 H74B 107.8 . .
C93 C92 C91 123.3(10) . .
C93 C92 H92 118.3 . .
C91 C92 H92 118.3 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C43 C44 C39 119.2(10) . .
C43 C44 H44 120.4 . .
C39 C44 H44 120.4 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C46 C45 C37 111.6(10) . .
C46 C45 H45A 109.3 . .
C37 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C37 C45 H45B 109.3 . .
H45A C45 H45B 108.0 . .
C96 O18 C97 114.2(16) . .
N20 C55 C56 107.8(9) . .
N20 C55 C60 115.4(9) . .
C56 C55 C60 110.8(9) . .
N20 C55 H55 107.5 . .
C56 C55 H55 107.5 . .
C60 C55 H55 107.5 . .
O17 C96 O18 128.1(18) . .
O17 C96 C95 126.9(15) . .
O18 C96 C95 104.8(16) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C10 C8 C7 106.9(10) . .
C10 C8 C9 108.1(12) . .
C7 C8 C9 113.1(10) . .
C10 C8 H8 109.5 . .
C7 C8 H8 109.5 . .
C9 C8 H8 109.5 . .
C8 C7 C6 114.6(9) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C28 C29 C30 110.0(11) . .
C28 C29 C31 111.8(9) . .
C30 C29 C31 110.3(11) . .
C28 C29 H29 108.2 . .
C30 C29 H29 108.2 . .
C31 C29 H29 108.2 . .
C23 C18 C17 126.3(15) . .
C23 C18 C19 115.1(16) . .
C17 C18 C19 118.5(13) . .
C33 C101 H10A 109.5 . .
C33 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
C33 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C2 C3 O1 111.3(9) . .
C2 C3 C1 114.3(9) . .
O1 C3 C1 110.8(12) . .
C2 C3 C4 108.5(12) . .
O1 C3 C4 101.0(7) . .
C1 C3 C4 110.3(9) . .
C3 C2 H2A 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C3 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C80 C78 C77 110.8(12) . .
C80 C78 C79 110.4(11) . .
C77 C78 C79 110.0(10) . .
C80 C78 H78 108.5 . .
C77 C78 H78 108.5 . .
C79 C78 H78 108.5 . .
C57 C56 C55 115.2(10) . .
C57 C56 H56A 108.5 . .
C55 C56 H56A 108.5 . .
C57 C56 H56B 108.5 . .
C55 C56 H56B 108.5 . .
H56A C56 H56B 107.5 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C53 C51 O10 104.6(15) . .
C53 C51 C52 122.2(16) . .
O10 C51 C52 107.4(11) . .
C53 C51 C50 109.8(12) . .
O10 C51 C50 102.1(9) . .
C52 C51 C50 108.8(14) . .
C43 C42 C41 117.7(14) . .
C43 C42 H42 121.2 . .
C41 C42 H42 121.2 . .
C3 C1 H1A 109.5 . .
C3 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C3 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C18 C23 C22 122.3(15) . .
C18 C23 H23A 118.9 . .
C22 C23 H23A 118.9 . .
C20 C19 C18 126.2(14) . .
C20 C19 H19A 116.9 . .
C18 C19 H19A 116.9 . .
C56 C57 C58 116.0(16) . .
C56 C57 C59 109.4(10) . .
C58 C57 C59 108.1(13) . .
C56 C57 H57 107.7 . .
C58 C57 H57 107.7 . .
C59 C57 H57 107.7 . .
O8 C47 O9 129(2) . .
O8 C47 C46 121.1(16) . .
O9 C47 C46 109.1(15) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C95 C94 C86 111.1(13) . .
C95 C94 H94A 109.4 . .
C86 C94 H94A 109.4 . .
C95 C94 H94B 109.4 . .
C86 C94 H94B 109.4 . .
H94A C94 H94B 108.0 . .
C8 C10 H10D 109.5 . .
C8 C10 H10E 109.5 . .
H10D C10 H10E 109.5 . .
C8 C10 H10F 109.5 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
C45 C46 C47 108.0(12) . .
C45 C46 H46A 110.1 . .
C47 C46 H46A 110.1 . .
C45 C46 H46B 110.1 . .
C47 C46 H46B 110.1 . .
H46A C46 H46B 108.4 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C51 C50 H50A 109.5 . .
C51 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C51 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C19 C20 C21 115.5(15) . .
C19 C20 H20A 122.3 . .
C21 C20 H20A 122.3 . .
C21 C22 C23 114.4(17) . .
C21 C22 H22 122.8 . .
C23 C22 H22 122.8 . .
C44 C43 C42 125.4(14) . .
C44 C43 H43 117.3 . .
C42 C43 H43 117.3 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C98 C97 O18 91.6(15) . .
C98 C97 H97A 113.4 . .
O18 C97 H97A 113.4 . .
C98 C97 H97B 113.4 . .
O18 C97 H97B 113.4 . .
H97A C97 H97B 110.7 . .
C94 C95 C96 108.2(14) . .
C94 C95 H95A 110.1 . .
C96 C95 H95A 110.1 . .
C94 C95 H95B 110.1 . .
C96 C95 H95B 110.1 . .
H95A C95 H95B 108.4 . .
C22 C21 C20 126.1(19) . .
C22 C21 H21A 116.9 . .
C20 C21 H21A 116.9 . .
C49 C48 O9 103.3(15) . .
C49 C48 H48A 111.1 . .
O9 C48 H48A 111.1 . .
C49 C48 H48B 111.1 . .
O9 C48 H48B 111.1 . .
H48A C48 H48B 109.1 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C57 C59 H59A 109.5 . .
C57 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C57 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C64 N26 C99 122.3(7) . .
C64 N26 H26 118.9 . .
C99 N26 H26 118.9 . .
C89 C100 C87 122.3(9) . .
C89 C100 C93 114.1(10) . .
C87 C100 C93 123.5(9) . .
N26 C99 C66 109.5(7) . .
N26 C99 C73 109.3(7) . .
C66 C99 C73 110.0(7) . .
N26 C99 H99 109.3 . .
C66 C99 H99 109.3 . .
C73 C99 H99 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C15 1.241(9) .
O13 C64 1.242(9) .
O5 C26 1.229(9) .
O16 C85 1.245(10) .
O3 C11 1.261(11) .
O14 C75 1.274(12) .
O12 C60 1.261(15) .
N19 C15 1.356(11) .
N19 C16 1.488(10) .
N19 H19 0.8600 .
O11 C54 1.237(13) .
N18 C32 1.304(13) .
N18 C33 1.468(11) .
N18 H18 0.8600 .
O00B C32 1.267(11) .
N24 C81 1.353(14) .
N24 C82 1.478(12) .
N24 H24 0.8600 .
O7 C36 1.233(10) .
O1 C5 1.344(13) .
O1 C3 1.497(14) .
O2 C5 1.242(11) .
O10 C54 1.351(14) .
O10 C51 1.511(15) .
N16 C26 1.324(12) .
N16 C27 1.473(11) .
N16 H16 0.8600 .
O15 C81 1.234(12) .
N25 C85 1.323(12) .
N25 C86 1.445(11) .
N25 H25 0.8600 .
N15 C11 1.308(14) .
N15 C12 1.459(11) .
N15 H15 0.8600 .
N23 C75 1.341(12) .
N23 C76 1.422(13) .
N23 H23 0.8600 .
N17 C36 1.352(13) .
N17 C37 1.414(12) .
N17 H17 0.8600 .
C15 C12 1.513(11) .
C89 C100 1.375(13) .
C89 C90 1.385(15) .
C89 H89 0.9300 .
N21 C60 1.325(17) .
N21 C62 1.447(11) .
N21 H21 0.8600 .
C64 N26 1.322(11) .
C64 C62 1.563(11) .
C67 C72 1.343(15) .
C67 C68 1.401(13) .
C67 C66 1.509(15) .
C40 C41 1.373(17) .
C40 C39 1.412(14) .
C40 H40 0.9300 .
C85 C82 1.500(12) .
N20 C54 1.353(13) .
N20 C55 1.414(15) .
N20 H20 0.8600 .
N14 C5 1.352(15) .
N14 C6 1.421(15) .
N14 H14 0.8600 .
C90 C91 1.418(16) .
C90 H90 0.9300 .
C26 C25 1.498(12) .
C36 C33 1.505(14) .
C32 C27 1.543(13) .
C66 C99 1.522(13) .
C66 H66A 0.9700 .
C66 H66B 0.9700 .
C39 C44 1.441(17) .
C39 C38 1.441(18) .
C72 C71 1.317(16) .
C72 H72 0.9300 .
C25 C24 1.497(15) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C41 C42 1.415(19) .
C41 H41 0.9300 .
C16 C17 1.542(14) .
C16 C24 1.549(14) .
C16 H16A 0.9800 .
C12 C14 1.520(13) .
C12 C13 1.556(14) .
O9 C47 1.192(17) .
O9 C48 1.57(2) .
C82 C83 1.520(16) .
C82 C84 1.540(13) .
C17 C18 1.40(2) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C37 C38 1.537(12) .
C37 C45 1.558(16) .
C37 H37 0.9800 .
C75 C74 1.478(15) .
C11 C6 1.506(13) .
C76 C81 1.543(14) .
C76 C77 1.559(14) .
C76 H76 0.9800 .
C62 C61 1.537(14) .
C62 C63 1.539(17) .
C68 C69 1.484(18) .
C68 H68 0.9300 .
C71 C70 1.344(16) .
C71 H71 0.9300 .
C33 C101 1.506(14) .
C33 C34 1.554(17) .
C93 C92 1.322(16) .
C93 C100 1.442(15) .
C93 H93 0.9300 .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C73 C99 1.525(14) .
C73 C74 1.537(15) .
C73 H73A 0.9700 .
C73 H73B 0.9700 .
C77 C78 1.488(16) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9600 .
C86 C94 1.549(19) .
C86 C87 1.559(12) .
C86 H86 0.9800 .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C91 C92 1.363(15) .
C91 H91 0.9300 .
C6 C7 1.609(17) .
C6 H6 0.9800 .
C27 C28 1.546(14) .
C27 H27 0.9800 .
C28 C29 1.494(15) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
O8 C47 1.125(17) .
C69 C70 1.361(17) .
C69 H69 0.9300 .
C60 C55 1.548(13) .
C70 H70 0.9300 .
C87 C100 1.408(16) .
C87 H87A 0.9700 .
C87 H87B 0.9700 .
C74 H74A 0.9700 .
C74 H74B 0.9700 .
C92 H92 0.9300 .
C84 H84A 0.9600 .
C84 H84B 0.9600 .
C84 H84C 0.9600 .
C44 C43 1.336(18) .
C44 H44 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C45 C46 1.524(18) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
O18 C96 1.215(17) .
O18 C97 1.62(2) .
O17 C96 1.17(2) .
C55 C56 1.512(15) .
C55 H55 0.9800 .
C96 C95 1.59(3) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C8 C10 1.532(16) .
C8 C7 1.531(15) .
C8 C9 1.58(2) .
C8 H8 0.9800 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C29 C30 1.538(17) .
C29 C31 1.551(17) .
C29 H29 0.9800 .
C18 C23 1.322(18) .
C18 C19 1.44(2) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C3 C2 1.478(17) .
C3 C1 1.500(17) .
C3 C4 1.584(16) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C78 C80 1.481(19) .
C78 C79 1.563(17) .
C78 H78 0.9800 .
C56 C57 1.467(17) .
C56 H56A 0.9700 .
C56 H56B 0.9700 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C51 C53 1.48(3) .
C51 C52 1.54(2) .
C51 C50 1.543(18) .
C42 C43 1.365(17) .
C42 H42 0.9300 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C23 C22 1.52(2) .
C23 H23A 0.9300 .
C19 C20 1.36(2) .
C19 H19A 0.9300 .
C57 C58 1.49(2) .
C57 C59 1.63(2) .
C57 H57 0.9800 .
C47 C46 1.62(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C94 C95 1.50(2) .
C94 H94A 0.9700 .
C94 H94B 0.9700 .
C10 H10D 0.9600 .
C10 H10E 0.9600 .
C10 H10F 0.9600 .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
C20 C21 1.36(3) .
C20 H20A 0.9300 .
C22 C21 1.36(2) .
C22 H22 0.9300 .
C43 H43 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C49 C48 1.47(2) .
C49 H49A 0.9600 .
C49 H49B 0.9600 .
C49 H49C 0.9600 .
C97 C98 1.62(2) .
C97 H97A 0.9700 .
C97 H97B 0.9700 .
C95 H95A 0.9700 .
C95 H95B 0.9700 .
C21 H21A 0.9300 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
N26 C99 1.497(10) .
N26 H26 0.8600 .
C99 H99 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.042 0.917 0.104 7 1 ' '
2 0.170 0.400 0.374 26 5 ' '
3 0.470 0.734 0.807 141 49 ' '
4 0.530 0.234 0.193 141 49 ' '
5 0.418 0.218 0.676 58 19 ' '
6 0.582 0.718 0.324 58 19 ' '
7 0.830 0.900 0.626 26 5 ' '
8 0.958 0.417 0.896 7 1 ' '
