#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180177 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107372.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_7107372
loop_
_publ_author_name
'Xiangxiang Wu'
'Guoxing Liang'
'Gang Ji'
'Hoong-Kun Fun'
'Lan He'
'Bing Gong'
_publ_section_title
;
 Le Aromatic Oligoamide Macrocycles with Drastically Changed Behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              2228
_journal_paper_doi               10.1039/c2cc16912f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C85.5 H116 N6 O24'
_chemical_formula_weight         1611.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.4547(10)
_cell_length_b                   25.7172(7)
_cell_length_c                   26.8169(9)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      57.50
_cell_measurement_theta_min      2.37
_cell_volume                     18594.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            124790
_diffrn_reflns_theta_full        60.13
_diffrn_reflns_theta_max         60.13
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0026(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.968
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.977
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1536
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4448
_refine_ls_wR_factor_ref         0.4703
_reflns_number_gt                9413
_reflns_number_total             13676
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc16912f.txt
_cod_data_source_block           4
_cod_original_cell_volume        18594.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6123(2) -0.6471(2) 0.0751(2) 0.1204(17) Uani 1 1 d . . .
O2 O 0.6038(3) -0.6072(4) -0.0006(3) 0.205(4) Uani 1 1 d . . .
O3 O 0.6225(2) -0.5052(3) 0.0183(2) 0.143(2) Uani 1 1 d . . .
O4 O 0.74197(16) -0.45821(14) 0.21662(18) 0.0920(12) Uani 1 1 d . . .
O5 O 0.7266(2) -0.60704(17) 0.26677(18) 0.1240(19) Uani 1 1 d . . .
O6 O 0.81944(18) -0.44925(15) 0.36359(19) 0.1018(14) Uani 1 1 d . . .
O10 O 0.87432(18) -0.55113(14) 0.53860(17) 0.0995(14) Uani 1 1 d . . .
O11 O 0.78757(17) -0.69334(13) 0.40710(15) 0.0886(12) Uani 1 1 d . . .
O12 O 0.83699(16) -0.65991(13) 0.58007(15) 0.0874(12) Uani 1 1 d . . .
O13 O 0.81885(16) -0.84093(14) 0.60956(15) 0.0889(12) Uani 1 1 d . . .
O14 O 0.77251(17) -0.86806(14) 0.43536(16) 0.0892(12) Uani 1 1 d . . .
O15 O 0.83452(19) -0.97714(15) 0.60241(16) 0.1034(15) Uani 1 1 d . . .
O19 O 0.76001(18) -1.11478(14) 0.46126(16) 0.0958(13) Uani 1 1 d . . .
O20 O 0.67136(17) -0.97357(14) 0.32760(16) 0.0957(13) Uani 1 1 d . . .
O21 O 0.70402(17) -1.12721(13) 0.30483(17) 0.0969(14) Uani 1 1 d . . .
O22 O 0.58664(17) -1.10757(14) 0.10000(16) 0.0943(13) Uani 1 1 d . . .
O23 O 0.54659(18) -1.01208(15) 0.06631(17) 0.1023(14) Uani 1 1 d . . .
O24 O 0.53961(17) -0.97299(15) 0.13578(18) 0.1042(15) Uani 1 1 d . . .
N1 N 0.7684(2) -0.53036(16) 0.2981(2) 0.0907(15) Uani 1 1 d . . .
H1A H 0.7736 -0.5011 0.2866 0.109 Uiso 1 1 calc R . .
N3 N 0.82299(18) -0.63185(15) 0.47760(19) 0.0792(13) Uani 1 1 d . . .
H3A H 0.8367 -0.6276 0.5146 0.095 Uiso 1 1 calc R . .
N4 N 0.78754(19) -0.90556(16) 0.51916(19) 0.0861(14) Uani 1 1 d . . .
H4A H 0.7941 -0.8991 0.5539 0.103 Uiso 1 1 calc R . .
N6 N 0.71447(19) -1.04588(17) 0.37460(18) 0.0872(15) Uani 1 1 d . . .
H6A H 0.7182 -1.0784 0.3704 0.105 Uiso 1 1 calc R . .
C1 C 0.6770(3) -0.5784(3) 0.1520(3) 0.098(2) Uani 1 1 d . . .
H1B H 0.6738 -0.6114 0.1639 0.117 Uiso 1 1 calc R . .
C2 C 0.6497(3) -0.5677(3) 0.0932(3) 0.102(2) Uani 1 1 d . . .
C3 C 0.6517(3) -0.5161(3) 0.0765(3) 0.109(2) Uani 1 1 d . . .
C4 C 0.6817(3) -0.4798(3) 0.1167(3) 0.098(2) Uani 1 1 d . . .
H4B H 0.6828 -0.4461 0.1049 0.117 Uiso 1 1 calc R . .
C5 C 0.7105(2) -0.4932(2) 0.1747(3) 0.0921(18) Uani 1 1 d . . .
C6 C 0.7095(3) -0.5428(2) 0.1956(3) 0.0934(19) Uani 1 1 d . . .
C7 C 0.7358(3) -0.5625(2) 0.2555(3) 0.0956(19) Uani 1 1 d . . .
C8 C 0.7949(3) -0.5384(2) 0.3583(3) 0.0912(18) Uani 1 1 d . . .
C9 C 0.8196(3) -0.4946(2) 0.3923(3) 0.0903(17) Uani 1 1 d . . .
C10 C 0.8471(2) -0.4979(2) 0.4522(3) 0.0889(17) Uani 1 1 d . . .
C11 C 0.8477(3) -0.5438(2) 0.4790(3) 0.0880(17) Uani 1 1 d . . .
C12 C 0.8218(2) -0.58701(19) 0.4456(2) 0.0817(16) Uani 1 1 d . . .
C13 C 0.7965(3) -0.5847(2) 0.3858(3) 0.0884(18) Uani 1 1 d . . .
H13A H 0.7805 -0.6141 0.3638 0.106 Uiso 1 1 calc R . .
C14 C 0.8054(2) -0.67993(19) 0.4577(2) 0.0734(14) Uani 1 1 d . . .
C15 C 0.81102(19) -0.71974(18) 0.5020(2) 0.0656(13) Uani 1 1 d . . .
C16 C 0.8255(2) -0.71012(18) 0.5603(2) 0.0682(13) Uani 1 1 d . . .
C17 C 0.82814(19) -0.75073(19) 0.5959(2) 0.0690(13) Uani 1 1 d . . .
H17A H 0.8379 -0.7439 0.6344 0.083 Uiso 1 1 calc R . .
C18 C 0.8166(2) -0.80067(19) 0.5753(2) 0.0676(13) Uani 1 1 d . . .
C19 C 0.80200(18) -0.81237(18) 0.5172(2) 0.0607(12) Uani 1 1 d . . .
C20 C 0.79976(18) -0.77073(18) 0.4830(2) 0.0626(12) Uani 1 1 d . . .
H20A H 0.7900 -0.7776 0.4445 0.075 Uiso 1 1 calc R . .
C21 C 0.7867(2) -0.86321(19) 0.4874(2) 0.0738(14) Uani 1 1 d . . .
C22 C 0.7793(2) -0.9570(2) 0.5026(2) 0.0840(16) Uani 1 1 d . . .
C23 C 0.8026(3) -0.9946(2) 0.5469(2) 0.0942(19) Uani 1 1 d . . .
C24 C 0.7977(3) -1.0466(2) 0.5342(2) 0.0913(18) Uani 1 1 d . . .
C25 C 0.7657(3) -1.0626(2) 0.4760(2) 0.0889(18) Uani 1 1 d . . .
C26 C 0.7428(2) -1.0259(2) 0.4322(2) 0.0879(17) Uani 1 1 d . . .
C27 C 0.7498(3) -0.9739(2) 0.4458(2) 0.0887(18) Uani 1 1 d . . .
H27A H 0.7344 -0.9495 0.4161 0.106 Uiso 1 1 calc R . .
C28 C 0.6827(2) -1.0200(2) 0.3260(2) 0.0816(16) Uani 1 1 d . . .
C29 C 0.6585(2) -1.04851(19) 0.2699(2) 0.0819(16) Uani 1 1 d . . .
C30 C 0.6697(3) -1.0986(2) 0.2583(2) 0.0908(19) Uani 1 1 d . . .
C31 C 0.6464(2) -1.1180(2) 0.2026(3) 0.0902(18) Uani 1 1 d . . .
H31A H 0.6547 -1.1511 0.1962 0.108 Uiso 1 1 calc R . .
C32 C 0.6106(2) -1.0891(2) 0.1555(2) 0.0876(18) Uani 1 1 d . . .
C33 C 0.5986(2) -1.03914(19) 0.1654(2) 0.0819(16) Uani 1 1 d . . .
C34 C 0.6234(2) -1.0207(2) 0.2209(2) 0.0790(16) Uani 1 1 d . . .
H34A H 0.6164 -0.9869 0.2268 0.095 Uiso 1 1 calc R . .
C35 C 0.6195(3) -0.6067(4) 0.0518(3) 0.121(3) Uani 1 1 d . . .
C36 C 0.5834(4) -0.6904(4) 0.0377(4) 0.164(4) Uani 1 1 d . . .
H36A H 0.5807 -0.7171 0.0609 0.246 Uiso 1 1 calc R . .
H36B H 0.5997 -0.7041 0.0186 0.246 Uiso 1 1 calc R . .
H36C H 0.5509 -0.6784 0.0091 0.246 Uiso 1 1 calc R . .
C37 C 0.6132(3) -0.4517(4) -0.0010(4) 0.162(4) Uani 1 1 d D A .
H37A H 0.6438 -0.4340 0.0087 0.194 Uiso 1 1 calc R . .
H37B H 0.5971 -0.4329 0.0161 0.194 Uiso 1 1 calc R . .
C38 C 0.5793(3) -0.4569(5) -0.0663(4) 0.188(5) Uani 1 1 d D . .
H38A H 0.5899 -0.4874 -0.0783 0.225 Uiso 0.521(7) 1 d PR A 1
H38B H 0.5459 -0.4636 -0.0747 0.225 Uiso 0.521(7) 1 d PR A 1
H38C H 0.5899 -0.4859 -0.0798 0.225 Uiso 0.479(7) 1 d PR A 2
H38D H 0.5817 -0.4260 -0.0849 0.225 Uiso 0.479(7) 1 d PR A 2
C39 C 0.5768(5) -0.4122(5) -0.1038(4) 0.112(5) Uani 0.521(7) 1 d PD A 1
H39A H 0.6097 -0.4053 -0.0979 0.134 Uiso 0.521(7) 1 d PR A 1
C40 C 0.5404(6) -0.4212(7) -0.1670(5) 0.141(7) Uani 0.521(7) 1 d PD A 1
H40A H 0.5514 -0.4503 -0.1798 0.212 Uiso 0.521(7) 1 d PR A 1
H40B H 0.5381 -0.3910 -0.1894 0.212 Uiso 0.521(7) 1 d PR A 1
H40C H 0.5084 -0.4287 -0.1723 0.212 Uiso 0.521(7) 1 d PR A 1
C41 C 0.5613(9) -0.3681(7) -0.0811(7) 0.177(9) Uani 0.521(7) 1 d PD A 1
H41A H 0.5852 -0.3632 -0.0406 0.265 Uiso 0.521(7) 1 d PR A 1
H41B H 0.5294 -0.3755 -0.0860 0.265 Uiso 0.521(7) 1 d PR A 1
H41C H 0.5592 -0.3371 -0.1021 0.265 Uiso 0.521(7) 1 d PR A 1
C39X C 0.5310(7) -0.4640(8) -0.0817(8) 0.136(6) Uiso 0.479(7) 1 d PD A 2
H39B H 0.5283 -0.4992 -0.0718 0.163 Uiso 0.479(7) 1 d PR A 2
C40X C 0.5089(9) -0.4626(10) -0.1456(9) 0.172(8) Uiso 0.479(7) 1 d PD A 2
H40D H 0.5279 -0.4842 -0.1561 0.258 Uiso 0.479(7) 1 d PR A 2
H40E H 0.4753 -0.4750 -0.1645 0.258 Uiso 0.479(7) 1 d PR A 2
H40F H 0.5092 -0.4274 -0.1574 0.258 Uiso 0.479(7) 1 d PR A 2
C41X C 0.5045(10) -0.4303(11) -0.0617(12) 0.204(11) Uiso 0.479(7) 1 d PD A 2
H41D H 0.5197 -0.4323 -0.0202 0.306 Uiso 0.479(7) 1 d PR A 2
H41E H 0.5047 -0.3949 -0.0728 0.306 Uiso 0.479(7) 1 d PR A 2
H41F H 0.4709 -0.4424 -0.0799 0.306 Uiso 0.479(7) 1 d PR A 2
C42 C 0.7480(3) -0.40691(19) 0.1992(3) 0.0939(19) Uani 1 1 d . . .
H42A H 0.7463 -0.4095 0.1621 0.113 Uiso 1 1 calc R . .
H42B H 0.7807 -0.3940 0.2276 0.113 Uiso 1 1 calc R . .
C43 C 0.7099(3) -0.3685(3) 0.1936(3) 0.107(2) Uani 1 1 d . . .
H43A H 0.7126 -0.3649 0.2312 0.129 Uiso 1 1 calc R . .
H43B H 0.6771 -0.3823 0.1667 0.129 Uiso 1 1 calc R . .
C44 C 0.7143(5) -0.3152(3) 0.1728(4) 0.140(4) Uani 1 1 d . . .
H44A H 0.7141 -0.3203 0.1365 0.168 Uiso 1 1 calc R . .
C45 C 0.6703(5) -0.2816(4) 0.1587(5) 0.168(4) Uani 1 1 d . . .
H45A H 0.6743 -0.2480 0.1460 0.252 Uiso 1 1 calc R . .
H45B H 0.6679 -0.2777 0.1928 0.252 Uiso 1 1 calc R . .
H45C H 0.6406 -0.2976 0.1283 0.252 Uiso 1 1 calc R . .
C46 C 0.7611(5) -0.2889(3) 0.2135(6) 0.148(4) Uani 1 1 d . . .
H46A H 0.7885 -0.3110 0.2214 0.222 Uiso 1 1 calc R . .
H46B H 0.7620 -0.2815 0.2491 0.222 Uiso 1 1 calc R . .
H46C H 0.7634 -0.2569 0.1964 0.222 Uiso 1 1 calc R . .
C47 C 0.7824(4) -0.4137(3) 0.3563(3) 0.124(3) Uani 1 1 d . . .
H47A H 0.7840 -0.3831 0.3368 0.185 Uiso 1 1 calc R . .
H47B H 0.7877 -0.4042 0.3938 0.185 Uiso 1 1 calc R . .
H47C H 0.7504 -0.4295 0.3335 0.185 Uiso 1 1 calc R . .
C53 C 0.8735(4) -0.5139(3) 0.5767(4) 0.142(3) Uani 1 1 d . . .
H53A H 0.8937 -0.5257 0.6161 0.213 Uiso 1 1 calc R . .
H53B H 0.8401 -0.5092 0.5678 0.213 Uiso 1 1 calc R . .
H53C H 0.8862 -0.4815 0.5720 0.213 Uiso 1 1 calc R . .
C54 C 0.8499(3) -0.6466(3) 0.6381(2) 0.101(2) Uani 1 1 d D A .
H54A H 0.8288 -0.6655 0.6483 0.121 Uiso 1 1 calc R . .
H54B H 0.8446 -0.6097 0.6402 0.121 Uiso 1 1 calc R . .
C55 C 0.9037(3) -0.6599(4) 0.6808(3) 0.128(3) Uani 1 1 d D . .
H55A H 0.9250 -0.6304 0.6864 0.154 Uiso 0.521(7) 1 d PR A 1
H55B H 0.9134 -0.6883 0.6650 0.154 Uiso 0.521(7) 1 d PR A 1
H55C H 0.9229 -0.6583 0.6622 0.154 Uiso 0.479(7) 1 d PR A 2
H55D H 0.9060 -0.6943 0.6957 0.154 Uiso 0.479(7) 1 d PR A 2
C56 C 0.9107(6) -0.6772(6) 0.7415(6) 0.140(6) Uani 0.521(7) 1 d PD A 1
H56A H 0.8855 -0.7033 0.7344 0.168 Uiso 0.521(7) 1 d PR A 1
C57 C 0.9597(5) -0.6998(10) 0.7848(8) 0.215(14) Uani 0.521(7) 1 d PD A 1
H57A H 0.9600 -0.7095 0.8195 0.323 Uiso 0.521(7) 1 d PR A 1
H57B H 0.9845 -0.6738 0.7939 0.323 Uiso 0.521(7) 1 d PR A 1
H57C H 0.9667 -0.7299 0.7689 0.323 Uiso 0.521(7) 1 d PR A 1
C58 C 0.9015(6) -0.6303(5) 0.7665(5) 0.082(5) Uani 0.521(7) 1 d PD A 1
H58A H 0.9040 -0.6387 0.8027 0.123 Uiso 0.521(7) 1 d PR A 1
H58B H 0.8688 -0.6175 0.7396 0.123 Uiso 0.521(7) 1 d PR A 1
H58C H 0.9255 -0.6040 0.7728 0.123 Uiso 0.521(7) 1 d PR A 1
C56X C 0.9223(6) -0.6167(6) 0.7319(7) 0.106(4) Uiso 0.479(7) 1 d PD A 2
H56B H 0.9148 -0.5812 0.7195 0.127 Uiso 0.479(7) 1 d PR A 2
C57X C 0.9728(10) -0.6342(16) 0.7537(18) 0.28(2) Uiso 0.479(7) 1 d PD . 2
H57D H 0.9936 -0.6134 0.7873 0.418 Uiso 0.479(7) 1 d PR A 2
H57E H 0.9767 -0.6702 0.7647 0.418 Uiso 0.479(7) 1 d PR A 2
H57F H 0.9821 -0.6292 0.7251 0.418 Uiso 0.479(7) 1 d PR A 2
C58X C 0.8998(17) -0.635(2) 0.765(2) 0.25(3) Uiso 0.479(7) 1 d PD A 2
H58D H 0.9092 -0.6126 0.7971 0.376 Uiso 0.479(7) 1 d PR A 2
H58E H 0.8643 -0.6363 0.7407 0.376 Uiso 0.479(7) 1 d PR A 2
H58F H 0.9121 -0.6697 0.7786 0.376 Uiso 0.479(7) 1 d PR A 2
C59 C 0.8298(3) -0.8318(3) 0.6676(2) 0.097(2) Uani 1 1 d D A .
H59A H 0.8165 -0.8601 0.6793 0.117 Uiso 1 1 calc R . .
H59B H 0.8136 -0.8000 0.6684 0.117 Uiso 1 1 calc R . .
C60 C 0.8851(4) -0.8272(3) 0.7108(3) 0.140(3) Uani 1 1 d D . .
H60A H 0.8999 -0.8561 0.7019 0.168 Uiso 0.521(7) 1 d PR A 1
H60B H 0.8966 -0.7957 0.7015 0.168 Uiso 0.521(7) 1 d PR A 1
H60C H 0.9019 -0.8324 0.6898 0.168 Uiso 0.479(7) 1 d PR A 2
H60D H 0.8946 -0.8551 0.7384 0.168 Uiso 0.479(7) 1 d PR A 2
C61 C 0.8996(8) -0.8339(7) 0.7744(5) 0.171(10) Uani 0.521(7) 1 d PD A 1
H61A H 0.8959 -0.8707 0.7810 0.206 Uiso 0.521(7) 1 d PR A 1
C62 C 0.9531(10) -0.8286(14) 0.8178(12) 0.43(5) Uani 0.521(7) 1 d PD A 1
H62A H 0.9740 -0.8478 0.8079 0.639 Uiso 0.521(7) 1 d PR A 1
H62B H 0.9588 -0.8403 0.8547 0.639 Uiso 0.521(7) 1 d PR A 1
H62C H 0.9607 -0.7922 0.8200 0.639 Uiso 0.521(7) 1 d PR A 1
C63 C 0.8697(8) -0.8032(8) 0.7917(5) 0.201(19) Uani 0.521(7) 1 d PD A 1
H63A H 0.8366 -0.8151 0.7652 0.302 Uiso 0.521(7) 1 d PR A 1
H63B H 0.8710 -0.7661 0.7890 0.302 Uiso 0.521(7) 1 d PR A 1
H63C H 0.8791 -0.8127 0.8307 0.302 Uiso 0.521(7) 1 d PR A 1
C61X C 0.9019(10) -0.7899(11) 0.7599(10) 0.242(15) Uiso 0.479(7) 1 d PD A 2
H61B H 0.8841 -0.7584 0.7419 0.291 Uiso 0.479(7) 1 d PR A 2
C62X C 0.9558(9) -0.7973(17) 0.7926(12) 0.263(18) Uiso 0.479(7) 1 d PD A 2
H62D H 0.9638 -0.7763 0.7690 0.395 Uiso 0.479(7) 1 d PR A 2
H62E H 0.9734 -0.7846 0.8319 0.395 Uiso 0.479(7) 1 d PR A 2
H62F H 0.9653 -0.8327 0.7920 0.395 Uiso 0.479(7) 1 d PR A 2
C63X C 0.8766(17) -0.809(2) 0.7894(15) 0.30(3) Uiso 0.479(7) 1 d PD A 2
H63D H 0.8414 -0.8064 0.7729 0.452 Uiso 0.479(7) 1 d PR A 2
H63E H 0.8854 -0.8448 0.7889 0.452 Uiso 0.479(7) 1 d PR A 2
H63F H 0.8934 -0.7967 0.8288 0.452 Uiso 0.479(7) 1 d PR A 2
C64 C 0.8128(4) -0.9740(3) 0.6386(4) 0.141(3) Uani 1 1 d . . .
H64A H 0.8371 -0.9612 0.6764 0.211 Uiso 1 1 calc R . .
H64B H 0.8020 -1.0079 0.6423 0.211 Uiso 1 1 calc R . .
H64C H 0.7849 -0.9507 0.6211 0.211 Uiso 1 1 calc R . .
O7 O 0.8565(2) -0.41378(18) 0.4953(2) 0.1247(17) Uani 1 1 d U . .
N2 N 0.9228(2) -0.44840(19) 0.4983(2) 0.1043(17) Uani 1 1 d U A .
H2A H 0.9353 -0.4755 0.4920 0.125 Uiso 1 1 calc R . .
C48 C 0.8757(3) -0.4486(2) 0.4848(3) 0.0916(17) Uani 1 1 d U . .
C49 C 0.9529(3) -0.4020(2) 0.5236(4) 0.142(3) Uani 1 1 d U . .
H49A H 0.9816 -0.4080 0.5192 0.170 Uiso 0.521(7) 1 d PR A 1
H49B H 0.9842 -0.4082 0.5265 0.170 Uiso 0.479(7) 1 d PR A 2
O8 O 0.9729(10) -0.3426(7) 0.5927(12) 0.329(15) Uani 0.521(7) 1 d PDU A 1
O9 O 0.9762(8) -0.4250(7) 0.6101(8) 0.213(7) Uani 0.521(7) 1 d PDU A 1
C50 C 0.9698(11) -0.3874(6) 0.5748(10) 0.192(10) Uani 0.521(7) 1 d PDU A 1
C51 C 1.0016(14) -0.4096(14) 0.6692(10) 0.275(16) Uani 0.521(7) 1 d PDU A 1
H51A H 1.0023 -0.4386 0.6922 0.412 Uiso 0.521(7) 1 d PR A 1
H51B H 0.9850 -0.3808 0.6746 0.412 Uiso 0.521(7) 1 d PR A 1
H51C H 1.0350 -0.3997 0.6810 0.412 Uiso 0.521(7) 1 d PR A 1
C52 C 0.9230(10) -0.3539(9) 0.4696(14) 0.229(15) Uani 0.521(7) 1 d PDU A 1
H52A H 0.9405 -0.3216 0.4834 0.343 Uiso 0.521(7) 1 d PR A 1
H52B H 0.8908 -0.3508 0.4651 0.343 Uiso 0.521(7) 1 d PR A 1
H52C H 0.9195 -0.3624 0.4328 0.343 Uiso 0.521(7) 1 d PR A 1
O8X O 0.9352(4) -0.3128(4) 0.5031(4) 0.104(3) Uiso 0.479(7) 1 d PDU A 2
O9X O 0.9092(3) -0.3691(4) 0.4325(4) 0.091(3) Uiso 0.479(7) 1 d PDU A 2
C50X C 0.9329(5) -0.3568(6) 0.4882(4) 0.077(4) Uiso 0.479(7) 1 d PDU A 2
C51X C 0.8870(4) -0.3277(5) 0.3907(5) 0.084(3) Uiso 0.479(7) 1 d PDU A 2
H51D H 0.8721 -0.3420 0.3522 0.127 Uiso 0.479(7) 1 d PR A 2
H51E H 0.8620 -0.3105 0.3951 0.127 Uiso 0.479(7) 1 d PR A 2
H51F H 0.9121 -0.3031 0.3966 0.127 Uiso 0.479(7) 1 d PR A 2
C52X C 0.9675(7) -0.3972(8) 0.5903(7) 0.087(4) Uiso 0.479(7) 1 d PDU A 2
H52D H 0.9876 -0.3671 0.6088 0.130 Uiso 0.479(7) 1 d PR A 2
H52E H 0.9364 -0.3938 0.5887 0.130 Uiso 0.479(7) 1 d PR A 2
H52F H 0.9844 -0.4277 0.6123 0.130 Uiso 0.479(7) 1 d PR A 2
O16 O 0.8146(3) -1.0968(3) 0.6178(3) 0.160(2) Uani 1 1 d U . .
O17 O 0.9213(9) -1.2112(6) 0.6679(9) 0.418(12) Uani 1 1 d U . .
O18 O 0.8764(8) -1.2041(4) 0.5820(7) 0.306(7) Uani 1 1 d DU . .
N5 N 0.8638(4) -1.1027(3) 0.5835(3) 0.146(3) Uani 1 1 d U . .
H5A H 0.8709 -1.0943 0.5575 0.175 Uiso 1 1 calc R . .
C65 C 0.8260(4) -1.0843(3) 0.5819(3) 0.116(2) Uani 1 1 d U . .
C66 C 0.8949(5) -1.1382(5) 0.6298(5) 0.170(4) Uani 1 1 d U . .
H66A H 0.8801 -1.1452 0.6535 0.204 Uiso 1 1 calc R . .
C67 C 0.9106(10) -1.1743(7) 0.6239(11) 0.315(10) Uani 1 1 d DU . .
C68 C 0.8807(13) -1.2548(6) 0.5847(16) 0.447(19) Uiso 1 1 d DU . .
H68A H 0.8554 -1.2697 0.5487 0.671 Uiso 1 1 calc R . .
H68B H 0.8770 -1.2675 0.6159 0.671 Uiso 1 1 calc R . .
H68C H 0.9127 -1.2643 0.5916 0.671 Uiso 1 1 calc R . .
C69 C 0.9469(6) -1.1014(8) 0.6685(7) 0.270(8) Uani 1 1 d U . .
H69A H 0.9712 -1.1207 0.7016 0.405 Uiso 1 1 calc R . .
H69B H 0.9388 -1.0701 0.6813 0.405 Uiso 1 1 calc R . .
H69C H 0.9601 -1.0926 0.6443 0.405 Uiso 1 1 calc R . .
C70 C 0.7299(5) -1.1404(3) 0.4788(5) 0.153(4) Uani 1 1 d . . .
H70A H 0.7262 -1.1763 0.4674 0.229 Uiso 1 1 calc R . .
H70B H 0.6979 -1.1242 0.4606 0.229 Uiso 1 1 calc R . .
H70C H 0.7453 -1.1382 0.5203 0.229 Uiso 1 1 calc R . .
C71 C 0.7200(3) -1.1760(2) 0.2950(4) 0.149(4) Uani 1 1 d . . .
H71A H 0.7390 -1.1713 0.2761 0.178 Uiso 1 1 calc R . .
H71B H 0.6918 -1.1983 0.2710 0.178 Uiso 1 1 calc R . .
C72 C 0.7521(5) -1.1991(3) 0.3556(4) 0.198(7) Uani 1 1 d . . .
H72A H 0.7861 -1.1934 0.3654 0.238 Uiso 1 1 calc R . .
H72B H 0.7472 -1.1767 0.3813 0.238 Uiso 1 1 calc R . .
C73 C 0.7513(6) -1.2431(8) 0.3713(5) 0.259(10) Uani 1 1 d . . .
H73A H 0.7715 -1.2573 0.3564 0.310 Uiso 1 1 calc R . .
C74 C 0.7120(6) -1.2827(4) 0.3423(6) 0.194(6) Uani 1 1 d . . .
H74A H 0.6911 -1.2740 0.3020 0.291 Uiso 1 1 calc R . .
H74B H 0.6925 -1.2839 0.3605 0.291 Uiso 1 1 calc R . .
H74C H 0.7269 -1.3161 0.3456 0.291 Uiso 1 1 calc R . .
C75 C 0.7901(5) -1.2555(7) 0.4354(5) 0.253(9) Uani 1 1 d . . .
H75A H 0.8154 -1.2292 0.4505 0.379 Uiso 1 1 calc R . .
H75B H 0.8048 -1.2888 0.4377 0.379 Uiso 1 1 calc R . .
H75C H 0.7743 -1.2561 0.4579 0.379 Uiso 1 1 calc R . .
C76 C 0.5967(3) -1.1590(2) 0.0878(3) 0.0903(17) Uani 1 1 d . . .
H76A H 0.5862 -1.1849 0.1055 0.108 Uiso 1 1 calc R . .
H76B H 0.6319 -1.1634 0.1028 0.108 Uiso 1 1 calc R . .
C77 C 0.5680(2) -1.1642(2) 0.0232(3) 0.0947(18) Uani 1 1 d . . .
H77A H 0.5794 -1.1379 0.0069 0.114 Uiso 1 1 calc R . .
H77B H 0.5333 -1.1572 0.0093 0.114 Uiso 1 1 calc R . .
C78 C 0.5718(3) -1.2171(3) 0.0004(3) 0.110(2) Uani 1 1 d . . .
H78A H 0.6070 -1.2266 0.0205 0.132 Uiso 1 1 calc R . .
C79 C 0.5444(3) -1.2592(3) 0.0142(5) 0.143(3) Uani 1 1 d . . .
H79A H 0.5571 -1.2598 0.0553 0.215 Uiso 1 1 calc R . .
H79B H 0.5494 -1.2925 0.0019 0.215 Uiso 1 1 calc R . .
H79C H 0.5096 -1.2514 -0.0060 0.215 Uiso 1 1 calc R . .
C80 C 0.5531(4) -1.2145(3) -0.0639(4) 0.144(3) Uani 1 1 d . . .
H80A H 0.5712 -1.1884 -0.0709 0.215 Uiso 1 1 calc R . .
H80B H 0.5185 -1.2058 -0.0847 0.215 Uiso 1 1 calc R . .
H80C H 0.5577 -1.2476 -0.0769 0.215 Uiso 1 1 calc R . .
C81 C 0.5596(3) -1.0082(2) 0.1167(3) 0.098(2) Uani 1 1 d . . .
C82 C 0.5032(3) -0.9401(2) 0.0920(3) 0.125(3) Uani 1 1 d . . .
H82A H 0.4913 -0.9160 0.1095 0.188 Uiso 1 1 calc R . .
H82B H 0.4761 -0.9608 0.0637 0.188 Uiso 1 1 calc R . .
H82C H 0.5176 -0.9213 0.0734 0.188 Uiso 1 1 calc R . .
C83 C 1.0589(6) -0.1216(7) 0.6379(7) 0.174(8) Uiso 0.50 1 d PGD . .
H83A H 1.0402 -0.1491 0.6142 0.209 Uiso 0.50 1 calc PR . .
C84 C 1.0575(6) -0.0735(8) 0.6135(6) 0.168(8) Uiso 0.50 1 d PGD . .
C85 C 1.0854(7) -0.0324(6) 0.6489(9) 0.31(2) Uiso 0.50 1 d PGD . .
H85A H 1.0845 -0.0002 0.6326 0.376 Uiso 0.50 1 calc PR . .
C86 C 1.1149(6) -0.0395(6) 0.7087(8) 0.174(8) Uiso 0.50 1 d PGD . .
H86A H 1.1336 -0.0120 0.7324 0.209 Uiso 0.50 1 calc PR . .
C87 C 1.1163(5) -0.0876(7) 0.7331(6) 0.151(6) Uiso 0.50 1 d PGD . .
H87A H 1.1360 -0.0923 0.7731 0.181 Uiso 0.50 1 calc PR . .
C88 C 1.0883(6) -0.1287(6) 0.6977(8) 0.194(9) Uiso 0.50 1 d PGD . .
H88A H 1.0893 -0.1609 0.7140 0.233 Uiso 0.50 1 calc PR . .
C89 C 1.0273(19) -0.062(3) 0.5496(10) 0.46(4) Uiso 0.50 1 d PD . .
H89A H 1.0102 -0.0929 0.5289 0.696 Uiso 0.50 1 calc PR . .
H89B H 1.0488 -0.0504 0.5363 0.696 Uiso 0.50 1 calc PR . .
H89C H 1.0036 -0.0353 0.5427 0.696 Uiso 0.50 1 calc PR . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C35 O1 C36 118.8(6) . .
C3 O3 C37 119.8(7) . .
C5 O4 C42 119.4(5) . .
C9 O6 C47 112.7(5) . .
C11 O10 C53 121.2(5) . .
C16 O12 C54 121.0(4) . .
C18 O13 C59 120.6(4) . .
C23 O15 C64 114.2(6) . .
C25 O19 C70 111.5(5) . .
C30 O21 C71 119.5(5) . .
C32 O22 C76 120.4(4) . .
C81 O24 C82 115.0(5) . .
C7 N1 C8 128.7(5) . .
C7 N1 H1A 115.6 . .
C8 N1 H1A 115.6 . .
C14 N3 C12 128.7(4) . .
C14 N3 H3A 115.7 . .
C12 N3 H3A 115.7 . .
C21 N4 C22 128.4(5) . .
C21 N4 H4A 115.8 . .
C22 N4 H4A 115.8 . .
C28 N6 C26 127.7(5) . .
C28 N6 H6A 116.2 . .
C26 N6 H6A 116.2 . .
C2 C1 C6 124.8(6) . .
C2 C1 H1B 117.6 . .
C6 C1 H1B 117.6 . .
C1 C2 C3 116.7(6) . .
C1 C2 C35 121.2(7) . .
C3 C2 C35 122.1(6) . .
O3 C3 C4 122.9(6) . .
O3 C3 C2 116.1(7) . .
C4 C3 C2 121.0(6) . .
C3 C4 C5 120.2(6) . .
C3 C4 H4B 119.9 . .
C5 C4 H4B 119.9 . .
C4 C5 O4 122.2(5) . .
C4 C5 C6 122.8(6) . .
O4 C5 C6 115.0(5) . .
C5 C6 C1 114.4(6) . .
C5 C6 C7 129.4(6) . .
C1 C6 C7 116.1(5) . .
O5 C7 N1 121.5(5) . .
O5 C7 C6 120.4(5) . .
N1 C7 C6 118.0(5) . .
C13 C8 N1 125.2(5) . .
C13 C8 C9 119.1(5) . .
N1 C8 C9 115.6(5) . .
C10 C9 O6 121.0(5) . .
C10 C9 C8 120.8(5) . .
O6 C9 C8 118.0(5) . .
C11 C10 C9 119.4(5) . .
C11 C10 C48 124.3(6) . .
C9 C10 C48 116.3(5) . .
C10 C11 O10 123.8(5) . .
C10 C11 C12 120.1(5) . .
O10 C11 C12 116.1(5) . .
C13 C12 C11 120.7(5) . .
C13 C12 N3 123.8(5) . .
C11 C12 N3 115.6(5) . .
C12 C13 C8 119.8(5) . .
C12 C13 H13A 120.1 . .
C8 C13 H13A 120.1 . .
O11 C14 N3 124.1(5) . .
O11 C14 C15 118.9(4) . .
N3 C14 C15 116.9(4) . .
C20 C15 C16 116.7(4) . .
C20 C15 C14 116.7(4) . .
C16 C15 C14 126.6(4) . .
O12 C16 C17 122.2(4) . .
O12 C16 C15 117.7(4) . .
C17 C16 C15 120.1(4) . .
C18 C17 C16 121.2(4) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
O13 C18 C17 121.9(4) . .
O13 C18 C19 117.2(4) . .
C17 C18 C19 120.9(4) . .
C20 C19 C18 116.2(4) . .
C20 C19 C21 115.8(4) . .
C18 C19 C21 128.0(4) . .
C15 C20 C19 124.9(4) . .
C15 C20 H20A 117.6 . .
C19 C20 H20A 117.6 . .
O14 C21 N4 120.1(5) . .
O14 C21 C19 121.9(4) . .
N4 C21 C19 118.0(4) . .
N4 C22 C27 124.4(5) . .
N4 C22 C23 117.3(5) . .
C27 C22 C23 118.3(5) . .
C24 C23 O15 120.9(5) . .
C24 C23 C22 121.2(5) . .
O15 C23 C22 117.5(5) . .
C23 C24 C25 118.9(5) . .
C23 C24 C65 119.0(5) . .
C25 C24 C65 122.1(5) . .
O19 C25 C26 119.0(5) . .
O19 C25 C24 120.8(5) . .
C26 C25 C24 120.0(5) . .
C27 C26 C25 119.8(5) . .
C27 C26 N6 124.3(5) . .
C25 C26 N6 115.8(5) . .
C26 C27 C22 121.6(5) . .
C26 C27 H27A 119.2 . .
C22 C27 H27A 119.2 . .
O20 C28 N6 121.6(5) . .
O20 C28 C29 120.0(5) . .
N6 C28 C29 118.3(5) . .
C34 C29 C30 115.2(5) . .
C34 C29 C28 116.3(5) . .
C30 C29 C28 128.2(5) . .
O21 C30 C31 121.6(5) . .
O21 C30 C29 117.3(5) . .
C31 C30 C29 121.1(5) . .
C30 C31 C32 121.4(5) . .
C30 C31 H31A 119.3 . .
C32 C31 H31A 119.3 . .
O22 C32 C31 122.7(5) . .
O22 C32 C33 118.3(5) . .
C31 C32 C33 119.0(5) . .
C34 C33 C32 117.9(5) . .
C34 C33 C81 121.7(5) . .
C32 C33 C81 120.4(5) . .
C33 C34 C29 125.4(5) . .
C33 C34 H34A 117.3 . .
C29 C34 H34A 117.3 . .
O2 C35 O1 118.6(8) . .
O2 C35 C2 127.6(8) . .
O1 C35 C2 113.5(6) . .
O1 C36 H36A 109.5 . .
O1 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O1 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O3 C37 C38 102.9(9) . .
O3 C37 H37A 111.2 . .
C38 C37 H37A 111.2 . .
O3 C37 H37B 111.2 . .
C38 C37 H37B 111.2 . .
H37A C37 H37B 109.1 . .
C39X C38 C39 103.5(12) . .
C39X C38 C37 111.8(12) . .
C39 C38 C37 118.0(9) . .
C39X C38 H38A 108.0 . .
C39 C38 H38A 107.9 . .
C37 C38 H38A 107.2 . .
C39X C38 H38B 4.3 . .
C39 C38 H38B 107.7 . .
C37 C38 H38B 108.5 . .
H38A C38 H38B 107.0 . .
C39X C38 H38C 109.2 . .
C39 C38 H38C 104.6 . .
C37 C38 H38C 109.2 . .
H38A C38 H38C 3.4 . .
H38B C38 H38C 108.5 . .
C39X C38 H38D 109.1 . .
C39 C38 H38D 8.8 . .
C37 C38 H38D 109.3 . .
H38A C38 H38D 111.5 . .
H38B C38 H38D 113.1 . .
H38C C38 H38D 108.2 . .
C41 C39 C40 111.2(12) . .
C41 C39 C38 103.1(12) . .
C40 C39 C38 112.7(12) . .
C41 C39 H38D 96.2 . .
C40 C39 H38D 127.6 . .
C38 C39 H38D 14.9 . .
C41 C39 H39A 109.9 . .
C40 C39 H39A 109.8 . .
C38 C39 H39A 110.0 . .
H38D C39 H39A 100.8 . .
C39 C40 H40A 108.7 . .
C39 C40 H40B 110.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.2 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C40 H40F 90.6 . .
H40A C40 H40F 118.6 . .
H40B C40 H40F 117.0 . .
H40C C40 H40F 18.7 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.4 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C38 C39X C40X 97.7(16) . .
C38 C39X C41X 124(2) . .
C40X C39X C41X 112.8(17) . .
C38 C39X H38B 10.3 . .
C40X C39X H38B 106.1 . .
C41X C39X H38B 123.4 . .
C38 C39X H39B 106.6 . .
C40X C39X H39B 106.6 . .
C41X C39X H39B 107.8 . .
H38B C39X H39B 98.2 . .
C39X C40X H40C 126.9 . .
C39X C40X H40D 109.5 . .
H40C C40X H40D 93.7 . .
C39X C40X H40E 109.8 . .
H40C C40X H40E 105.8 . .
H40D C40X H40E 109.5 . .
C39X C40X H40F 109.1 . .
H40C C40X H40F 19.5 . .
H40D C40X H40F 109.5 . .
H40E C40X H40F 109.5 . .
C39X C41X H41D 110.5 . .
C39X C41X H41E 110.2 . .
H41D C41X H41E 109.5 . .
C39X C41X H41F 107.7 . .
H41D C41X H41F 109.5 . .
H41E C41X H41F 109.5 . .
O4 C42 C43 113.7(5) . .
O4 C42 H42A 108.8 . .
C43 C42 H42A 108.8 . .
O4 C42 H42B 108.8 . .
C43 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 C44 114.3(6) . .
C42 C43 H43A 108.7 . .
C44 C43 H43A 108.7 . .
C42 C43 H43B 108.7 . .
C44 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C46 C44 C45 111.2(9) . .
C46 C44 C43 113.1(8) . .
C45 C44 C43 111.4(9) . .
C46 C44 H44A 106.9 . .
C45 C44 H44A 106.9 . .
C43 C44 H44A 106.9 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O6 C47 H47A 109.5 . .
O6 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O6 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O10 C53 H53A 109.5 . .
O10 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
O10 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O12 C54 C55 110.3(6) . .
O12 C54 H54A 109.6 . .
C55 C54 H54A 109.6 . .
O12 C54 H54B 109.6 . .
C55 C54 H54B 109.6 . .
H54A C54 H54B 108.1 . .
C54 C55 C56 110.3(8) . .
C54 C55 C56X 105.1(8) . .
C56 C55 C56X 61.7(8) . .
C54 C55 H55A 110.7 . .
C56 C55 H55A 109.8 . .
C56X C55 H55A 54.1 . .
C54 C55 H55B 108.7 . .
C56 C55 H55B 109.1 . .
C56X C55 H55B 145.9 . .
H55A C55 H55B 108.2 . .
C54 C55 H55C 110.7 . .
C56 C55 H55C 138.7 . .
C56X C55 H55C 111.2 . .
H55A C55 H55C 58.8 . .
H55B C55 H55C 51.9 . .
C54 C55 H55D 109.7 . .
C56 C55 H55D 51.2 . .
C56X C55 H55D 111.3 . .
H55A C55 H55D 139.4 . .
H55B C55 H55D 60.8 . .
H55C C55 H55D 108.8 . .
C58 C56 C57 109.4(14) . .
C58 C56 C55 106.2(9) . .
C57 C56 C55 116.6(14) . .
C58 C56 H55D 141.9 . .
C57 C56 H55D 100.3 . .
C55 C56 H55D 37.1 . .
C58 C56 H56A 108.8 . .
C57 C56 H56A 107.0 . .
C55 C56 H56A 108.7 . .
H55D C56 H56A 83.7 . .
C58 C56 H58F 46.1 . .
C57 C56 H58F 78.6 . .
C55 C56 H58F 152.2 . .
H55D C56 H58F 169.6 . .
H56A C56 H58F 86.7 . .
C56 C57 H57A 110.1 . .
C56 C57 H57B 107.7 . .
H57A C57 H57B 109.5 . .
C56 C57 H57C 110.6 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C56 C57 H57E 85.6 . .
H57A C57 H57E 144.3 . .
H57B C57 H57E 35.2 . .
H57C C57 H57E 93.2 . .
C56 C58 H58A 110.0 . .
C56 C58 H58B 108.9 . .
H58A C58 H58B 109.5 . .
C56 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C56 C58 H58D 147.2 . .
H58A C58 H58D 46.5 . .
H58B C58 H58D 101.7 . .
H58C C58 H58D 69.6 . .
C56 C58 H58E 89.6 . .
H58A C58 H58E 96.8 . .
H58B C58 H58E 29.6 . .
H58C C58 H58E 138.7 . .
H58D C58 H58E 112.9 . .
C56 C58 H58F 42.1 . .
H58A C58 H58F 68.0 . .
H58B C58 H58F 126.9 . .
H58C C58 H58F 121.5 . .
H58D C58 H58F 108.7 . .
H58E C58 H58F 97.5 . .
C57X C56X C58X 115(2) . .
C57X C56X C55 88.3(19) . .
C58X C56X C55 102(2) . .
C57X C56X H55A 73.2 . .
C58X C56X H55A 138.8 . .
C55 C56X H55A 36.8 . .
C57X C56X H58C 99.9 . .
C58X C56X H58C 47.3 . .
C55 C56X H58C 148.9 . .
H55A C56X H58C 172.1 . .
C57X C56X H56B 117.1 . .
C58X C56X H56B 114.3 . .
C55 C56X H56B 116.2 . .
H55A C56X H56B 93.1 . .
H58C C56X H56B 86.7 . .
C56X C57X C57X 148(3) . 2_756
C56X C57X H57B 109.7 . .
C57X C57X H57B 101.3 2_756 .
C56X C57X H57D 106.3 . .
C57X C57X H57D 82.9 2_756 .
H57B C57X H57D 84.3 . .
C56X C57X H57E 111.2 . .
C57X C57X H57E 93.2 2_756 .
H57B C57X H57E 27.5 . .
H57D C57X H57E 109.5 . .
C56X C57X H57F 110.9 . .
C57X C57X H57F 39.0 2_756 .
H57B C57X H57F 130.6 . .
H57D C57X H57F 109.5 . .
H57E C57X H57F 109.5 . .
C56X C58X H58A 145.1 . .
C56X C58X H58B 93.0 . .
H58A C58X H58B 108.5 . .
C56X C58X H58C 48.3 . .
H58A C58X H58C 100.0 . .
H58B C58X H58C 99.6 . .
C56X C58X H58D 109.1 . .
H58A C58X H58D 44.2 . .
H58B C58X H58D 94.1 . .
H58C C58X H58D 61.0 . .
C56X C58X H58E 111.1 . .
H58A C58X H58E 100.7 . .
H58B C58X H58E 30.6 . .
H58C C58X H58E 130.2 . .
H58D C58X H58E 109.5 . .
C56X C58X H58F 108.2 . .
H58A C58X H58F 72.4 . .
H58B C58X H58F 140.0 . .
H58C C58X H58F 119.9 . .
H58D C58X H58F 109.5 . .
H58E C58X H58F 109.5 . .
O13 C59 C60 112.5(6) . .
O13 C59 H59A 109.1 . .
C60 C59 H59A 109.1 . .
O13 C59 H59B 109.1 . .
C60 C59 H59B 109.1 . .
H59A C59 H59B 107.8 . .
C61X C60 C59 118.0(12) . .
C61X C60 C61 47.3(14) . .
C59 C60 C61 114.1(10) . .
C61X C60 H60A 135.8 . .
C59 C60 H60A 105.0 . .
C61 C60 H60A 106.5 . .
C61X C60 H60B 71.4 . .
C59 C60 H60B 107.3 . .
C61 C60 H60B 116.4 . .
H60A C60 H60B 106.6 . .
C61X C60 H60C 123.9 . .
C59 C60 H60C 107.5 . .
C61 C60 H60C 134.5 . .
H60A C60 H60C 43.0 . .
H60B C60 H60C 64.8 . .
C61X C60 H60D 88.5 . .
C59 C60 H60D 108.0 . .
C61 C60 H60D 42.5 . .
H60A C60 H60D 67.7 . .
H60B C60 H60D 144.4 . .
H60C C60 H60D 107.6 . .
C63 C61 C62 110.8(16) . .
C63 C61 C60 114.7(11) . .
C62 C61 C60 115.6(18) . .
C63 C61 H60D 138.7 . .
C62 C61 H60D 110.1 . .
C60 C61 H60D 38.3 . .
C63 C61 H61A 107.7 . .
C62 C61 H61A 98.1 . .
C60 C61 H61A 108.4 . .
H60D C61 H61A 71.9 . .
C63 C61 H63E 54.0 . .
C62 C61 H63E 110.7 . .
C60 C61 H63E 132.6 . .
H60D C61 H63E 114.9 . .
H61A C61 H63E 53.9 . .
C61 C62 H62A 113.4 . .
C61 C62 H62B 108.3 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 106.6 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C62 H62E 121.0 . .
H62A C62 H62E 103.5 . .
H62B C62 H62E 100.1 . .
H62C C62 H62E 14.7 . .
C61 C62 H62F 98.0 . .
H62A C62 H62F 32.6 . .
H62B C62 H62F 141.6 . .
H62C C62 H62F 88.4 . .
H62E C62 H62F 89.2 . .
C61 C63 H63A 102.8 . .
C61 C63 H63B 116.8 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 108.6 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C63 H63D 116.7 . .
H63A C63 H63D 14.6 . .
H63B C63 H63D 97.8 . .
H63C C63 H63D 106.8 . .
C61 C63 H63E 32.0 . .
H63A C63 H63E 89.6 . .
H63B C63 H63E 148.3 . .
H63C C63 H63E 86.2 . .
H63D C63 H63E 103.9 . .
C61 C63 H63F 98.5 . .
H63A C63 H63F 147.5 . .
H63B C63 H63F 81.6 . .
H63C C63 H63F 39.5 . .
H63D C63 H63F 139.8 . .
H63E C63 H63F 95.9 . .
C63X C61X C62X 115(2) . .
C63X C61X C60 102.5(12) . .
C62X C61X C60 102.6(12) . .
C63X C61X H60B 137.1 . .
C62X C61X H60B 94.8 . .
C60 C61X H60B 37.9 . .
C63X C61X H61B 102.7 . .
C62X C61X H61B 127.2 . .
C60 C61X H61B 104.4 . .
H60B C61X H61B 80.5 . .
C61X C62X H62A 118.1 . .
C61X C62X H62C 99.9 . .
H62A C62X H62C 91.7 . .
C61X C62X H62D 98.4 . .
H62A C62X H62D 120.9 . .
H62C C62X H62D 127.7 . .
C61X C62X H62E 116.5 . .
H62A C62X H62E 94.4 . .
H62C C62X H62E 21.3 . .
H62D C62X H62E 109.5 . .
C61X C62X H62F 112.8 . .
H62A C62X H62F 15.8 . .
H62C C62X H62F 107.5 . .
H62D C62X H62F 109.5 . .
H62E C62X H62F 109.5 . .
C61X C63X H63A 120.5 . .
C61X C63X H63B 77.8 . .
H63A C63X H63B 90.4 . .
C61X C63X H63C 144.5 . .
H63A C63X H63C 92.9 . .
H63B C63X H63C 91.3 . .
C61X C63X H63D 123.0 . .
H63A C63X H63D 14.6 . .
H63B C63X H63D 77.6 . .
H63C C63X H63D 86.3 . .
C61X C63X H63E 94.4 . .
H63A C63X H63E 96.1 . .
H63B C63X H63E 171.6 . .
H63C C63X H63E 93.5 . .
H63D C63X H63E 109.5 . .
C61X C63X H63F 109.7 . .
H63A C63X H63F 121.1 . .
H63B C63X H63F 71.1 . .
H63C C63X H63F 35.7 . .
H63D C63X H63F 109.5 . .
H63E C63X H63F 109.5 . .
O15 C64 H64A 109.5 . .
O15 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O15 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C48 N2 C49 119.7(7) . .
C48 N2 H2A 120.2 . .
C49 N2 H2A 120.2 . .
O7 C48 N2 124.0(6) . .
O7 C48 C10 122.3(7) . .
N2 C48 C10 113.6(6) . .
C50 C49 C50X 106.2(11) . .
C50 C49 N2 124.5(14) . .
C50X C49 N2 113.5(8) . .
C50 C49 C52X 15.5(14) . .
C50X C49 C52X 117.0(11) . .
N2 C49 C52X 109.0(10) . .
C50 C49 C52 115.9(14) . .
C50X C49 C52 10.1(12) . .
N2 C49 C52 104.3(10) . .
C52X C49 C52 125.9(17) . .
C50 C49 H49A 106.5 . .
C50X C49 H49A 99.6 . .
N2 C49 H49A 103.4 . .
C52X C49 H49A 113.2 . .
C52 C49 H49A 98.4 . .
C50 C49 H49B 97.1 . .
C50X C49 H49B 105.8 . .
N2 C49 H49B 107.2 . .
C52X C49 H49B 103.3 . .
C52 C49 H49B 105.9 . .
H49A C49 H49B 9.9 . .
C50 O8 H52D 50.0 . .
C50 O9 C51 113(2) . .
C50 O9 H52E 58.7 . .
C51 O9 H52E 100.1 . .
C50 O9 H52F 97.7 . .
C51 O9 H52F 83.8 . .
H52E O9 H52F 155.8 . .
O8 C50 C49 127.8(19) . .
O8 C50 O9 118(2) . .
C49 C50 O9 113.3(14) . .
O8 C50 H52D 38.6 . .
C49 C50 H52D 159.0 . .
O9 C50 H52D 85.2 . .
O8 C50 H52E 85.4 . .
C49 C50 H52E 109.3 . .
O9 C50 H52E 62.5 . .
H52D C50 H52E 87.6 . .
O8 C50 H52F 120.1 . .
C49 C50 H52F 112.1 . .
O9 C50 H52F 10.3 . .
H52D C50 H52F 84.3 . .
H52E C50 H52F 72.7 . .
O9 C51 H51A 108.4 . .
O9 C51 H51B 110.4 . .
H51A C51 H51B 109.5 . .
O9 C51 H51C 109.7 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
O9 C51 H52F 9.9 . .
H51A C51 H52F 108.0 . .
H51B C51 H52F 118.9 . .
H51C C51 H52F 101.1 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 104.1 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 114.6 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C50X O8X H52A 54.0 . .
C50X O9X C51X 118.0(11) . .
C50X O9X H52B 50.7 . .
C51X O9X H52B 92.8 . .
C50X O9X H52C 83.4 . .
C51X O9X H52C 74.7 . .
H52B O9X H52C 119.6 . .
O8X C50X O9X 120.6(13) . .
O8X C50X C49 128.5(10) . .
O9X C50X C49 110.9(11) . .
O8X C50X H52A 34.2 . .
O9X C50X H52A 96.2 . .
C49 C50X H52A 143.3 . .
O8X C50X H52B 84.8 . .
O9X C50X H52B 66.3 . .
C49 C50X H52B 117.4 . .
H52A C50X H52B 95.7 . .
O8X C50X H52C 114.1 . .
O9X C50X H52C 15.8 . .
C49 C50X H52C 115.6 . .
H52A C50X H52C 84.8 . .
H52B C50X H52C 78.3 . .
O9X C51X H52C 14.6 . .
O9X C51X H51D 109.1 . .
H52C C51X H51D 112.0 . .
O9X C51X H51E 110.0 . .
H52C C51X H51E 120.0 . .
H51D C51X H51E 109.5 . .
O9X C51X H51F 109.4 . .
H52C C51X H51F 95.2 . .
H51D C51X H51F 109.5 . .
H51E C51X H51F 109.5 . .
C49 C52X H52D 111.7 . .
C49 C52X H52E 104.9 . .
H52D C52X H52E 109.5 . .
C49 C52X H52F 111.7 . .
H52D C52X H52F 109.5 . .
H52E C52X H52F 109.5 . .
C68 O18 C67 121(2) . .
C65 N5 C66 118.4(9) . .
C65 N5 H5A 120.8 . .
C66 N5 H5A 120.8 . .
O16 C65 N5 121.8(8) . .
O16 C65 C24 124.0(10) . .
N5 C65 C24 114.2(8) . .
C67 C66 N5 124.3(16) . .
C67 C66 C69 101.4(18) . .
N5 C66 C69 100.7(10) . .
C67 C66 H66A 109.7 . .
N5 C66 H66A 109.7 . .
C69 C66 H66A 109.7 . .
C66 C67 O18 112(2) . .
C66 C67 O17 112(2) . .
O18 C67 O17 93.4(18) . .
O18 C68 H68A 109.5 . .
O18 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O18 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C66 C69 H69A 109.5 . .
C66 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C66 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O19 C70 H70A 109.5 . .
O19 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
O19 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O21 C71 C72 104.5(7) . .
O21 C71 H71A 110.9 . .
C72 C71 H71A 110.9 . .
O21 C71 H71B 110.9 . .
C72 C71 H71B 110.9 . .
H71A C71 H71B 108.9 . .
C73 C72 C71 127.8(10) . .
C73 C72 H72A 105.3 . .
C71 C72 H72A 105.3 . .
C73 C72 H72B 105.4 . .
C71 C72 H72B 105.4 . .
H72A C72 H72B 106.0 . .
C72 C73 C74 128.5(11) . .
C72 C73 C75 115.7(13) . .
C74 C73 C75 114.3(10) . .
C72 C73 H73A 94.0 . .
C74 C73 H73A 94.0 . .
C75 C73 H73A 94.0 . .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C73 C75 H75A 109.5 . .
C73 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C73 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
O22 C76 C77 105.9(5) . .
O22 C76 H76A 110.5 . .
C77 C76 H76A 110.5 . .
O22 C76 H76B 110.5 . .
C77 C76 H76B 110.5 . .
H76A C76 H76B 108.7 . .
C76 C77 C78 114.9(6) . .
C76 C77 H77A 108.5 . .
C78 C77 H77A 108.5 . .
C76 C77 H77B 108.5 . .
C78 C77 H77B 108.5 . .
H77A C77 H77B 107.5 . .
C80 C78 C77 110.8(7) . .
C80 C78 C79 111.6(7) . .
C77 C78 C79 111.2(6) . .
C80 C78 H78A 107.7 . .
C77 C78 H78A 107.7 . .
C79 C78 H78A 107.7 . .
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 . .
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 . .
O23 C81 O24 122.1(6) . .
O23 C81 C33 126.6(6) . .
O24 C81 C33 111.3(6) . .
O24 C82 H82A 109.5 . .
O24 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O24 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C84 C83 C88 120.0 . .
C84 C83 H83A 120.0 . .
C88 C83 H83A 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 C89 124(4) . .
C85 C84 C89 116(4) . .
C84 C85 C86 120.0 . .
C84 C85 H85A 120.0 . .
C86 C85 H85A 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86A 120.0 . .
C85 C86 H86A 120.0 . .
C86 C87 C88 120.0 . .
C86 C87 H87A 120.0 . .
C88 C87 H87A 120.0 . .
C87 C88 C83 120.0 . .
C87 C88 H88A 120.0 . .
C83 C88 H88A 120.0 . .
C84 C89 H89A 109.5 . .
C84 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C84 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C35 1.292(9) .
O1 C36 1.460(9) .
O2 C35 1.227(9) .
O3 C3 1.370(8) .
O3 C37 1.446(11) .
O4 C5 1.382(7) .
O4 C42 1.444(6) .
O5 C7 1.256(7) .
O6 C9 1.395(7) .
O6 C47 1.414(9) .
O10 C11 1.383(7) .
O10 C53 1.409(8) .
O11 C14 1.220(6) .
O12 C16 1.372(6) .
O12 C54 1.433(6) .
O13 C18 1.363(6) .
O13 C59 1.430(6) .
O14 C21 1.233(6) .
O15 C23 1.373(7) .
O15 C64 1.449(9) .
O19 C25 1.384(6) .
O19 C70 1.418(9) .
O20 C28 1.252(6) .
O21 C30 1.369(7) .
O21 C71 1.425(8) .
O22 C32 1.360(7) .
O22 C76 1.436(7) .
O23 C81 1.196(7) .
O24 C81 1.344(8) .
O24 C82 1.421(8) .
N1 C7 1.353(8) .
N1 C8 1.398(7) .
N1 H1A 0.8600 .
N3 C14 1.348(6) .
N3 C12 1.426(7) .
N3 H3A 0.8600 .
N4 C21 1.375(6) .
N4 C22 1.375(7) .
N4 H4A 0.8600 .
N6 C28 1.341(7) .
N6 C26 1.424(7) .
N6 H6A 0.8600 .
C1 C2 1.380(9) .
C1 C6 1.421(9) .
C1 H1B 0.9300 .
C2 C3 1.412(10) .
C2 C35 1.434(11) .
C3 C4 1.370(10) .
C4 C5 1.381(9) .
C4 H4B 0.9300 .
C5 C6 1.399(8) .
C6 C7 1.468(8) .
C8 C13 1.388(8) .
C8 C9 1.405(8) .
C9 C10 1.382(9) .
C10 C11 1.378(8) .
C10 C48 1.539(8) .
C11 C12 1.395(8) .
C12 C13 1.377(8) .
C13 H13A 0.9300 .
C14 C15 1.509(7) .
C15 C20 1.385(7) .
C15 C16 1.407(7) .
C16 C17 1.388(7) .
C17 C18 1.371(7) .
C17 H17A 0.9300 .
C18 C19 1.410(7) .
C19 C20 1.387(6) .
C19 C21 1.478(7) .
C20 H20A 0.9300 .
C22 C27 1.385(8) .
C22 C23 1.409(8) .
C23 C24 1.370(8) .
C24 C25 1.414(8) .
C24 C65 1.482(9) .
C25 C26 1.385(8) .
C26 C27 1.374(7) .
C27 H27A 0.9300 .
C28 C29 1.485(8) .
C29 C34 1.401(8) .
C29 C30 1.412(8) .
C30 C31 1.374(8) .
C31 C32 1.398(8) .
C31 H31A 0.9300 .
C32 C33 1.404(8) .
C33 C34 1.361(8) .
C33 C81 1.483(8) .
C34 H34A 0.9300 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C37 C38 1.516(11) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C39X 1.37(2) .
C38 C39 1.501(14) .
C38 H38A 0.9700 .
C38 H38B 0.9699 .
C38 H38C 0.9599 .
C38 H38D 0.9600 .
C39 C41 1.482(16) .
C39 C40 1.497(14) .
C39 H38D 0.5711 .
C39 H39A 0.9799 .
C40 H40A 0.9602 .
C40 H40B 0.9600 .
C40 H40C 0.9598 .
C40 H40F 1.1483 .
C41 H41A 0.9599 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C39X C40X 1.480(17) .
C39X C41X 1.484(18) .
C39X H38B 0.4045 .
C39X H39B 0.9601 .
C40X H40C 1.1245 .
C40X H40D 0.9599 .
C40X H40E 0.9602 .
C40X H40F 0.9600 .
C41X H41D 0.9600 .
C41X H41E 0.9601 .
C41X H41F 0.9598 .
C42 C43 1.501(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.513(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C46 1.470(15) .
C44 C45 1.506(12) .
C44 H44A 0.9800 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C55 1.516(9) .
C54 H54A 0.9700 .
C54 H54B 0.9700 .
C55 C56 1.591(15) .
C55 C56X 1.620(18) .
C55 H55A 0.9698 .
C55 H55B 0.9700 .
C55 H55C 0.9598 .
C55 H55D 0.9600 .
C56 C58 1.478(17) .
C56 C57 1.490(16) .
C56 H55D 1.2414 .
C56 H56A 0.9800 .
C56 H58F 0.9911 .
C57 H57A 0.9597 .
C57 H57B 0.9601 .
C57 H57C 0.9600 .
C57 H57E 1.2038 .
C58 H58A 0.9601 .
C58 H58B 0.9600 .
C58 H58C 0.9599 .
C58 H58D 0.8581 .
C58 H58E 1.0198 .
C58 H58F 1.0652 .
C56X C57X 1.453(18) .
C56X C58X 1.465(19) .
C56X H55A 1.3120 .
C56X H58C 1.0979 .
C56X H56B 0.9600 .
C57X C57X 1.82(5) 2_756
C57X H57B 1.3861 .
C57X H57D 0.9600 .
C57X H57E 0.9600 .
C57X H57F 0.9600 .
C58X H58A 0.9632 .
C58X H58B 0.9680 .
C58X H58C 1.0814 .
C58X H58D 0.9599 .
C58X H58E 0.9600 .
C58X H58F 0.9600 .
C59 C60 1.519(10) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C61X 1.489(10) .
C60 C61 1.530(14) .
C60 H60A 0.9701 .
C60 H60B 0.9700 .
C60 H60C 0.9601 .
C60 H60D 0.9600 .
C61 C63 1.473(19) .
C61 C62 1.479(18) .
C61 H60D 1.0474 .
C61 H61A 0.9800 .
C61 H63E 0.7819 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9601 .
C62 H62E 1.2578 .
C62 H62F 0.9524 .
C63 H63A 0.9600 .
C63 H63B 0.9600 .
C63 H63C 0.9599 .
C63 H63D 0.7688 .
C63 H63E 1.1943 .
C63 H63F 0.8999 .
C61X C63X 1.47(2) .
C61X C62X 1.466(19) .
C61X H60B 1.4966 .
C61X H61B 0.9600 .
C62X H62A 1.3919 .
C62X H62C 0.6801 .
C62X H62D 0.9600 .
C62X H62E 0.9600 .
C62X H62F 0.9599 .
C63X H63A 1.0899 .
C63X H63B 1.1187 .
C63X H63C 1.0723 .
C63X H63D 0.9600 .
C63X H63E 0.9601 .
C63X H63F 0.9601 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
O7 C48 1.190(8) .
N2 C48 1.333(9) .
N2 C49 1.456(9) .
N2 H2A 0.8600 .
C49 C50 1.25(2) .
C49 C50X 1.426(17) .
C49 C52X 1.61(2) .
C49 C52 1.76(2) .
C49 H49A 0.9800 .
C49 H49B 0.9600 .
O8 C50 1.23(2) .
O8 H52D 0.7683 .
O9 C50 1.295(9) .
O9 C51 1.415(19) .
O9 H52E 1.3429 .
O9 H52F 0.2432 .
C50 H52D 0.9429 .
C50 H52E 1.2933 .
C50 H52F 1.3495 .
C51 H51A 0.9600 .
C51 H51B 0.9600 .
C51 H51C 0.9600 .
C51 H52F 1.4102 .
C52 H52A 0.9602 .
C52 H52B 0.9601 .
C52 H52C 0.9600 .
O8X C50X 1.190(17) .
O8X H52A 0.6694 .
O9X C50X 1.320(8) .
O9X C51X 1.440(14) .
O9X H52B 1.3556 .
O9X H52C 0.3640 .
C50X H52A 0.9623 .
C50X H52B 1.1461 .
C50X H52C 1.3280 .
C51X H52C 1.3893 .
C51X H51D 0.9599 .
C51X H51E 0.9601 .
C51X H51F 0.9600 .
C52X H52D 0.9600 .
C52X H52E 0.9601 .
C52X H52F 0.9601 .
O16 C65 1.231(10) .
O17 C67 1.41(3) .
O18 C68 1.309(10) .
O18 C67 1.33(3) .
N5 C65 1.260(11) .
N5 C66 1.443(12) .
N5 H5A 0.8600 .
C66 C67 1.101(19) .
C66 C69 1.70(2) .
C66 H66A 0.9800 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.523(12) .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C72 C73 1.213(15) .
C72 H72A 0.9700 .
C72 H72B 0.9700 .
C73 C74 1.477(17) .
C73 C75 1.544(15) .
C73 H73A 0.9800 .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 C77 1.490(9) .
C76 H76A 0.9700 .
C76 H76B 0.9700 .
C77 C78 1.521(9) .
C77 H77A 0.9700 .
C77 H77B 0.9700 .
C78 C80 1.510(11) .
C78 C79 1.543(11) .
C78 H78A 0.9800 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 C84 1.3900 .
C83 C88 1.3900 .
C83 H83A 0.9300 .
C84 C85 1.3900 .
C84 C89 1.499(10) .
C85 C86 1.3900 .
C85 H85A 0.9300 .
C86 C87 1.3900 .
C86 H86A 0.9300 .
C87 C88 1.3900 .
C87 H87A 0.9300 .
C88 H88A 0.9300 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
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_4
C6 C1 C2 C3 -5.5(11) .
C6 C1 C2 C35 177.0(8) .
C37 O3 C3 C4 -14.9(12) .
C37 O3 C3 C2 165.9(7) .
C1 C2 C3 O3 -176.6(7) .
C35 C2 C3 O3 0.8(12) .
C1 C2 C3 C4 4.1(11) .
C35 C2 C3 C4 -178.5(8) .
O3 C3 C4 C5 -179.8(7) .
C2 C3 C4 C5 -0.6(12) .
C3 C4 C5 O4 178.8(7) .
C3 C4 C5 C6 -1.9(11) .
C42 O4 C5 C4 -4.5(9) .
C42 O4 C5 C6 176.3(6) .
C4 C5 C6 C1 0.8(10) .
O4 C5 C6 C1 -180.0(6) .
C4 C5 C6 C7 -177.1(7) .
O4 C5 C6 C7 2.1(11) .
C2 C1 C6 C5 3.1(11) .
C2 C1 C6 C7 -178.7(7) .
C8 N1 C7 O5 -2.7(12) .
C8 N1 C7 C6 174.6(6) .
C5 C6 C7 O5 172.9(7) .
C1 C6 C7 O5 -4.9(11) .
C5 C6 C7 N1 -4.4(12) .
C1 C6 C7 N1 177.8(7) .
C7 N1 C8 C13 7.6(12) .
C7 N1 C8 C9 -169.5(7) .
C47 O6 C9 C10 -88.4(8) .
C47 O6 C9 C8 97.6(7) .
C13 C8 C9 C10 2.9(10) .
N1 C8 C9 C10 -179.8(6) .
C13 C8 C9 O6 176.9(6) .
N1 C8 C9 O6 -5.8(9) .
O6 C9 C10 C11 -177.8(6) .
C8 C9 C10 C11 -4.0(10) .
O6 C9 C10 C48 1.8(10) .
C8 C9 C10 C48 175.6(6) .
C9 C10 C11 O10 179.4(6) .
C48 C10 C11 O10 -0.2(11) .
C9 C10 C11 C12 1.8(10) .
C48 C10 C11 C12 -177.8(6) .
C53 O10 C11 C10 45.9(10) .
C53 O10 C11 C12 -136.4(7) .
C10 C11 C12 C13 1.6(10) .
O10 C11 C12 C13 -176.2(6) .
C10 C11 C12 N3 -177.2(6) .
O10 C11 C12 N3 5.0(8) .
C14 N3 C12 C13 7.7(10) .
C14 N3 C12 C11 -173.6(6) .
C11 C12 C13 C8 -2.7(10) .
N3 C12 C13 C8 176.0(6) .
N1 C8 C13 C12 -176.6(6) .
C9 C8 C13 C12 0.5(10) .
C12 N3 C14 O11 4.6(10) .
C12 N3 C14 C15 -178.8(5) .
O11 C14 C15 C20 6.1(8) .
N3 C14 C15 C20 -170.7(5) .
O11 C14 C15 C16 -172.4(6) .
N3 C14 C15 C16 10.7(8) .
C54 O12 C16 C17 -3.2(8) .
C54 O12 C16 C15 177.1(5) .
C20 C15 C16 O12 179.8(4) .
C14 C15 C16 O12 -1.6(8) .
C20 C15 C16 C17 0.2(8) .
C14 C15 C16 C17 178.7(5) .
O12 C16 C17 C18 -179.8(5) .
C15 C16 C17 C18 -0.2(8) .
C59 O13 C18 C17 4.7(8) .
C59 O13 C18 C19 -175.4(5) .
C16 C17 C18 O13 -179.7(5) .
C16 C17 C18 C19 0.3(8) .
O13 C18 C19 C20 179.6(4) .
C17 C18 C19 C20 -0.4(7) .
O13 C18 C19 C21 2.5(8) .
C17 C18 C19 C21 -177.6(5) .
C16 C15 C20 C19 -0.3(8) .
C14 C15 C20 C19 -179.0(5) .
C18 C19 C20 C15 0.4(7) .
C21 C19 C20 C15 178.0(5) .
C22 N4 C21 O14 7.7(9) .
C22 N4 C21 C19 -173.6(6) .
C20 C19 C21 O14 -0.4(8) .
C18 C19 C21 O14 176.7(5) .
C20 C19 C21 N4 -179.1(5) .
C18 C19 C21 N4 -1.9(8) .
C21 N4 C22 C27 -27.8(10) .
C21 N4 C22 C23 152.5(6) .
C64 O15 C23 C24 -88.6(8) .
C64 O15 C23 C22 98.4(7) .
N4 C22 C23 C24 -177.9(7) .
C27 C22 C23 C24 2.4(10) .
N4 C22 C23 O15 -4.9(9) .
C27 C22 C23 O15 175.4(6) .
O15 C23 C24 C25 -177.8(6) .
C22 C23 C24 C25 -5.0(11) .
O15 C23 C24 C65 2.6(11) .
C22 C23 C24 C65 175.4(8) .
C70 O19 C25 C26 -109.9(8) .
C70 O19 C25 C24 75.5(9) .
C23 C24 C25 O19 179.6(6) .
C65 C24 C25 O19 -0.8(11) .
C23 C24 C25 C26 5.0(11) .
C65 C24 C25 C26 -175.4(8) .
O19 C25 C26 C27 -177.1(6) .
C24 C25 C26 C27 -2.4(11) .
O19 C25 C26 N6 0.4(9) .
C24 C25 C26 N6 175.1(6) .
C28 N6 C26 C27 -14.2(11) .
C28 N6 C26 C25 168.4(6) .
C25 C26 C27 C22 -0.2(11) .
N6 C26 C27 C22 -177.5(6) .
N4 C22 C27 C26 -179.4(7) .
C23 C22 C27 C26 0.3(10) .
C26 N6 C28 O20 -5.8(10) .
C26 N6 C28 C29 177.7(6) .
O20 C28 C29 C34 -0.3(9) .
N6 C28 C29 C34 176.3(6) .
O20 C28 C29 C30 173.0(7) .
N6 C28 C29 C30 -10.4(10) .
C71 O21 C30 C31 6.7(10) .
C71 O21 C30 C29 -174.3(7) .
C34 C29 C30 O21 179.8(6) .
C28 C29 C30 O21 6.4(10) .
C34 C29 C30 C31 -1.3(10) .
C28 C29 C30 C31 -174.7(6) .
O21 C30 C31 C32 178.5(6) .
C29 C30 C31 C32 -0.4(11) .
C76 O22 C32 C31 1.4(10) .
C76 O22 C32 C33 -178.4(6) .
C30 C31 C32 O22 -179.3(6) .
C30 C31 C32 C33 0.4(10) .
O22 C32 C33 C34 -179.0(6) .
C31 C32 C33 C34 1.3(10) .
O22 C32 C33 C81 1.9(10) .
C31 C32 C33 C81 -177.9(6) .
C32 C33 C34 C29 -3.2(10) .
C81 C33 C34 C29 175.9(6) .
C30 C29 C34 C33 3.2(10) .
C28 C29 C34 C33 177.4(6) .
C36 O1 C35 O2 -3.4(14) .
C36 O1 C35 C2 -178.0(8) .
C1 C2 C35 O2 -160.1(10) .
C3 C2 C35 O2 22.5(16) .
C1 C2 C35 O1 13.9(12) .
C3 C2 C35 O1 -163.5(7) .
C3 O3 C37 C38 -178.9(7) .
O3 C37 C38 C39X 82.7(14) .
O3 C37 C38 C39 -157.5(11) .
C39X C38 C39 C41 66.6(17) .
C37 C38 C39 C41 -57.5(16) .
C39X C38 C39 C40 -53.4(17) .
C37 C38 C39 C40 -177.5(12) .
C39 C38 C39X C40X 47.1(17) .
C37 C38 C39X C40X 175.2(14) .
C39 C38 C39X C41X -77(2) .
C37 C38 C39X C41X 51(2) .
C5 O4 C42 C43 86.3(8) .
O4 C42 C43 C44 -177.4(7) .
C42 C43 C44 C46 -63.4(9) .
C42 C43 C44 C45 170.5(8) .
C16 O12 C54 C55 80.7(8) .
O12 C54 C55 C56 -146.9(8) .
O12 C54 C55 C56X 148.1(8) .
C54 C55 C56 C58 -67.7(12) .
C56X C55 C56 C58 28.9(11) .
C54 C55 C56 C57 170.1(14) .
C56X C55 C56 C57 -93.2(17) .
C54 C55 C56X C57X -168.5(17) .
C56 C55 C56X C57X 86.2(18) .
C54 C55 C56X C58X 76(2) .
C56 C55 C56X C58X -29(2) .
C58X C56X C57X C57X 180(5) 2_756
C55 C56X C57X C57X 77(5) 2_756
C18 O13 C59 C60 -82.9(7) .
O13 C59 C60 C61X 144.7(16) .
O13 C59 C60 C61 -162.5(9) .
C61X C60 C61 C63 59(2) .
C59 C60 C61 C63 -48.0(16) .
C61X C60 C61 C62 -72(2) .
C59 C60 C61 C62 -178.7(17) .
C59 C60 C61X C63X 59(3) .
C61 C60 C61X C63X -39(2) .
C59 C60 C61X C62X 178(2) .
C61 C60 C61X C62X 80(3) .
C49 N2 C48 O7 -4.7(11) .
C49 N2 C48 C10 173.5(6) .
C11 C10 C48 O7 -97.7(9) .
C9 C10 C48 O7 82.7(9) .
C11 C10 C48 N2 84.1(8) .
C9 C10 C48 N2 -95.5(7) .
C48 N2 C49 C50 74.0(19) .
C48 N2 C49 C50X -57.9(13) .
C48 N2 C49 C52X 74.4(10) .
C48 N2 C49 C52 -62.4(17) .
C50X C49 C50 O8 -6(4) .
N2 C49 C50 O8 -141(3) .
C52X C49 C50 O8 -142(10) .
C52 C49 C50 O8 -9(4) .
C50X C49 C50 O9 161(2) .
N2 C49 C50 O9 26(3) .
C52X C49 C50 O9 25(5) .
C52 C49 C50 O9 158(2) .
C51 O9 C50 O8 -20(4) .
C51 O9 C50 C49 172(3) .
C51X O9X C50X O8X 1(2) .
C51X O9X C50X C49 -179.5(10) .
C50 C49 C50X O8X 7(3) .
N2 C49 C50X O8X 146.9(15) .
C52X C49 C50X O8X 19(2) .
C52 C49 C50X O8X 172(10) .
C50 C49 C50X O9X -173.1(19) .
N2 C49 C50X O9X -32.9(16) .
C52X C49 C50X O9X -161.2(12) .
C52 C49 C50X O9X -7(9) .
C66 N5 C65 O16 -1.8(14) .
C66 N5 C65 C24 177.5(8) .
C23 C24 C65 O16 76.4(11) .
C25 C24 C65 O16 -103.2(9) .
C23 C24 C65 N5 -102.9(9) .
C25 C24 C65 N5 77.5(10) .
C65 N5 C66 C67 137(2) .
C65 N5 C66 C69 -111.5(12) .
N5 C66 C67 O18 -52(3) .
C69 C66 C67 O18 -163(2) .
N5 C66 C67 O17 -155.4(17) .
C69 C66 C67 O17 93(2) .
C68 O18 C67 C66 -149(3) .
C68 O18 C67 O17 -33(3) .
C30 O21 C71 C72 -173.0(8) .
O21 C71 C72 C73 134(2) .
C71 C72 C73 C74 -17(4) .
C71 C72 C73 C75 177.8(15) .
C32 O22 C76 C77 -174.8(6) .
O22 C76 C77 C78 -177.9(6) .
C76 C77 C78 C80 -165.3(7) .
C76 C77 C78 C79 70.0(9) .
C82 O24 C81 O23 -1.8(9) .
C82 O24 C81 C33 177.5(6) .
C34 C33 C81 O23 155.3(7) .
C32 C33 C81 O23 -25.6(11) .
C34 C33 C81 O24 -24.0(9) .
C32 C33 C81 O24 155.2(6) .
C88 C83 C84 C85 0.0 .
C88 C83 C84 C89 180(2) .
C83 C84 C85 C86 0.0 .
C89 C84 C85 C86 -180(2) .
C84 C85 C86 C87 0.0 .
C85 C86 C87 C88 0.0 .
C86 C87 C88 C83 0.0 .
C84 C83 C88 C87 0.0 .
