#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:51:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180279 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/65/7116516.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_7116516
loop_
_publ_author_name
'Shilu Wang'
'Yiliang Wang'
'Zhenxia Chen'
'Yuejian Lin'
'Linhong Weng'
'Kang Han'
'Jian Li'
'Xueshun Jia'
'Chunju Li'
_publ_section_title
;
 The marriage of endo-cavity and exo-wall complexation provides a facile
 strategy for supramolecular polymerization
;
_journal_name_full               Chem.Commun.
_journal_page_first              3434
_journal_paper_doi               10.1039/C4cc08820D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C64 H88 N O16'
_chemical_formula_weight         1127.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-02 deposited with the CCDC.
2015-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.097(8)
_cell_angle_beta                 99.985(8)
_cell_angle_gamma                107.517(8)
_cell_formula_units_Z            2
_cell_length_a                   12.306(7)
_cell_length_b                   12.532(7)
_cell_length_c                   25.592(14)
_cell_measurement_reflns_used    2767
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.74
_cell_measurement_theta_min      2.15
_cell_volume                     3665(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19017
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.521
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         12751
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.521
_refine_ls_R_factor_all          0.2598
_refine_ls_R_factor_gt           0.1742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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          0.4488
_refine_ls_wR_factor_ref         0.5059
_reflns_number_gt                5232
_reflns_number_total             12751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08820d2.cif
_cod_data_source_block           101207a_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7366(6) 0.8175(6) 0.3615(3) 0.0748(18) Uani 1 1 d .
C2 C 0.8132(6) 0.7572(6) 0.3613(3) 0.0743(18) Uani 1 1 d .
C3 C 0.9261(6) 0.8126(6) 0.3628(3) 0.0745(18) Uani 1 1 d .
H3 H 0.9773 0.7711 0.3624 0.089 Uiso 1 1 calc R
C4 C 0.9688(6) 0.9274(6) 0.3648(3) 0.0716(17) Uani 1 1 d .
C5 C 0.8944(6) 0.9922(6) 0.3642(2) 0.0669(16) Uani 1 1 d .
C6 C 0.7759(6) 0.9343(6) 0.3631(2) 0.0776(19) Uani 1 1 d .
H6 H 0.7238 0.9747 0.3633 0.093 Uiso 1 1 calc R
C7 C 0.5430(6) 0.8209(8) 0.3607(4) 0.114(3) Uani 1 1 d .
H7A H 0.5419 0.8618 0.3303 0.136 Uiso 1 1 calc R
H7B H 0.5634 0.8743 0.3935 0.136 Uiso 1 1 calc R
C8 C 0.4278(8) 0.7325(9) 0.3566(6) 0.166(5) Uani 1 1 d .
H8A H 0.3693 0.7682 0.3583 0.249 Uiso 1 1 calc R
H8B H 0.4325 0.6898 0.3858 0.249 Uiso 1 1 calc R
H8C H 0.4077 0.6828 0.3232 0.249 Uiso 1 1 calc R
C9 C 1.1653(6) 0.9288(7) 0.3643(3) 0.098(2) Uani 1 1 d .
H9A H 1.1386 0.8711 0.3328 0.118 Uiso 1 1 calc R
H9B H 1.1723 0.8917 0.3958 0.118 Uiso 1 1 calc R
C10 C 1.2785(7) 1.0085(8) 0.3625(4) 0.119(3) Uani 1 1 d .
H10A H 1.2714 1.0438 0.3309 0.178 Uiso 1 1 calc R
H10B H 1.3339 0.9687 0.3617 0.178 Uiso 1 1 calc R
H10C H 1.3045 1.0653 0.3937 0.178 Uiso 1 1 calc R
C11 C 0.7672(7) 0.6270(6) 0.3581(3) 0.093(2) Uani 1 1 d .
H11A H 0.8258 0.6018 0.3792 0.111 Uiso 1 1 calc R
H11B H 0.6979 0.6057 0.3732 0.111 Uiso 1 1 calc R
C12 C 0.7383(6) 0.5695(5) 0.3005(3) 0.0784(19) Uani 1 1 d .
C13 C 0.6283(7) 0.5476(6) 0.2707(4) 0.087(2) Uani 1 1 d .
H13 H 0.5733 0.5661 0.2871 0.105 Uiso 1 1 calc R
C14 C 0.5953(6) 0.4997(7) 0.2178(4) 0.089(2) Uani 1 1 d .
C15 C 0.6758(7) 0.4695(6) 0.1925(3) 0.085(2) Uani 1 1 d .
C16 C 0.7862(6) 0.4868(6) 0.2228(4) 0.088(2) Uani 1 1 d .
H16 H 0.8406 0.4652 0.2071 0.106 Uiso 1 1 calc R
C17 C 0.8168(7) 0.5365(6) 0.2769(4) 0.083(2) Uani 1 1 d .
C18 C 0.9963(8) 0.4999(10) 0.2924(5) 0.150(4) Uani 1 1 d .
H18A H 1.0168 0.5216 0.2590 0.180 Uiso 1 1 calc R
H18B H 0.9558 0.4191 0.2864 0.180 Uiso 1 1 calc R
C19 C 1.1026(10) 0.5268(12) 0.3342(5) 0.195(6) Uani 1 1 d .
H19A H 1.1464 0.4782 0.3259 0.293 Uiso 1 1 calc R
H19B H 1.0818 0.5155 0.3682 0.293 Uiso 1 1 calc R
H19C H 1.1490 0.6043 0.3358 0.293 Uiso 1 1 calc R
C20 C 0.4011(8) 0.5122(11) 0.2112(5) 0.160(4) Uani 1 1 d .
H20A H 0.4259 0.5933 0.2225 0.192 Uiso 1 1 calc R
H20B H 0.3886 0.4742 0.2421 0.192 Uiso 1 1 calc R
C21 C 0.2893(9) 0.4733(13) 0.1666(6) 0.203(6) Uani 1 1 d .
H21A H 0.2262 0.4860 0.1808 0.304 Uiso 1 1 calc R
H21B H 0.2703 0.3942 0.1538 0.304 Uiso 1 1 calc R
H21C H 0.3020 0.5157 0.1375 0.304 Uiso 1 1 calc R
C22 C 0.6451(7) 0.4206(6) 0.1336(3) 0.102(3) Uani 1 1 d .
H22A H 0.5634 0.3752 0.1239 0.122 Uiso 1 1 calc R
H22B H 0.6907 0.3714 0.1274 0.122 Uiso 1 1 calc R
C23 C 0.6685(7) 0.5135(6) 0.0980(3) 0.081(2) Uani 1 1 d .
C24 C 0.7732(7) 0.5541(7) 0.0840(3) 0.092(2) Uani 1 1 d .
C25 C 0.7966(7) 0.6400(6) 0.0531(3) 0.092(2) Uani 1 1 d .
H25 H 0.8702 0.6680 0.0453 0.110 Uiso 1 1 calc R
C26 C 0.7076(7) 0.6849(6) 0.0333(3) 0.084(2) Uani 1 1 d .
C27 C 0.6004(6) 0.6407(6) 0.0479(3) 0.079(2) Uani 1 1 d .
C28 C 0.5832(6) 0.5564(6) 0.0792(3) 0.082(2) Uani 1 1 d .
H28 H 0.5105 0.5277 0.0878 0.099 Uiso 1 1 calc R
C29 C 0.4079(7) 0.6448(7) 0.0380(3) 0.098(2) Uani 1 1 d .
H29A H 0.4107 0.6527 0.0763 0.118 Uiso 1 1 calc R
H29B H 0.3740 0.5653 0.0231 0.118 Uiso 1 1 calc R
C30 C 0.3371(7) 0.7125(8) 0.0113(4) 0.131(3) Uani 1 1 d .
H30A H 0.3730 0.7912 0.0258 0.196 Uiso 1 1 calc R
H30B H 0.2595 0.6867 0.0177 0.196 Uiso 1 1 calc R
H30C H 0.3339 0.7025 -0.0266 0.196 Uiso 1 1 calc R
C31 C 0.9678(9) 0.5398(10) 0.0849(8) 0.243(10) Uani 1 1 d .
H31A H 0.9498 0.5388 0.0464 0.292 Uiso 1 1 calc R
H31B H 1.0121 0.6170 0.1013 0.292 Uiso 1 1 calc R
C32 C 1.0324(12) 0.4763(13) 0.0953(9) 0.263(10) Uani 1 1 d .
H32A H 0.9839 0.3986 0.0904 0.394 Uiso 1 1 calc R
H32B H 1.0755 0.4985 0.1317 0.394 Uiso 1 1 calc R
H32C H 1.0856 0.4847 0.0714 0.394 Uiso 1 1 calc R
C33 C 0.7328(6) 0.7806(6) 0.0016(3) 0.086(2) Uani 1 1 d .
H33A H 0.6622 0.7751 -0.0238 0.103 Uiso 1 1 calc R
H33B H 0.7906 0.7741 -0.0187 0.103 Uiso 1 1 calc R
C34 C 0.7768(6) 0.8952(6) 0.0364(3) 0.0718(17) Uani 1 1 d .
C35 C 0.8960(6) 0.9498(6) 0.0572(3) 0.0718(17) Uani 1 1 d .
C36 C 0.9331(6) 1.0488(6) 0.0910(3) 0.0726(18) Uani 1 1 d .
H36 H 1.0127 1.0829 0.1046 0.087 Uiso 1 1 calc R
C37 C 0.8566(5) 1.1010(5) 0.1059(2) 0.0609(15) Uani 1 1 d .
C38 C 0.7398(6) 1.0498(6) 0.0861(3) 0.0690(17) Uani 1 1 d .
C39 C 0.6994(6) 0.9460(6) 0.0508(3) 0.0738(18) Uani 1 1 d .
H39 H 0.6199 0.9117 0.0373 0.089 Uiso 1 1 calc R
C40 C 0.5444(6) 1.0451(7) 0.0867(4) 0.101(2) Uani 1 1 d .
H40A H 0.5261 0.9704 0.0973 0.121 Uiso 1 1 calc R
H40B H 0.5205 1.0364 0.0479 0.121 Uiso 1 1 calc R
C41 C 0.4818(6) 1.1109(7) 0.1122(4) 0.116(3) Uani 1 1 d .
H41A H 0.4019 1.0653 0.1083 0.173 Uiso 1 1 calc R
H41B H 0.4853 1.1770 0.0954 0.173 Uiso 1 1 calc R
H41C H 0.5174 1.1333 0.1497 0.173 Uiso 1 1 calc R
C42 C 1.0877(6) 0.9381(7) 0.0643(3) 0.089(2) Uani 1 1 d .
H42A H 1.1010 0.9467 0.1031 0.107 Uiso 1 1 calc R
H42B H 1.1198 1.0119 0.0539 0.107 Uiso 1 1 calc R
C43 C 1.1446(7) 0.8581(7) 0.0438(3) 0.106(3) Uani 1 1 d .
H43A H 1.1309 0.7944 0.0629 0.158 Uiso 1 1 calc R
H43B H 1.2269 0.8959 0.0492 0.158 Uiso 1 1 calc R
H43C H 1.1125 0.8325 0.0063 0.158 Uiso 1 1 calc R
C44 C 0.9016(5) 1.2114(5) 0.1450(3) 0.0709(17) Uani 1 1 d .
H44A H 0.9774 1.2556 0.1397 0.085 Uiso 1 1 calc R
H44B H 0.8490 1.2548 0.1373 0.085 Uiso 1 1 calc R
C45 C 0.9122(5) 1.1928(5) 0.2023(2) 0.0632(16) Uani 1 1 d .
C46 C 1.0153(6) 1.1799(5) 0.2304(3) 0.0689(17) Uani 1 1 d .
C47 C 1.0193(5) 1.1582(5) 0.2839(3) 0.0716(17) Uani 1 1 d .
H47 H 1.0868 1.1500 0.3032 0.086 Uiso 1 1 calc R
C48 C 0.9264(6) 1.1490(5) 0.3079(2) 0.0669(16) Uani 1 1 d .
C49 C 0.8281(5) 1.1654(5) 0.2801(3) 0.0652(16) Uani 1 1 d .
C50 C 0.8227(5) 1.1868(5) 0.2276(3) 0.0634(16) Uani 1 1 d .
H50 H 0.7556 1.1973 0.2092 0.076 Uiso 1 1 calc R
C51 C 0.6459(7) 1.1914(9) 0.2839(3) 0.117(3) Uani 1 1 d .
H51A H 0.6043 1.1445 0.2499 0.141 Uiso 1 1 calc R
H51B H 0.6761 1.2689 0.2775 0.141 Uiso 1 1 calc R
C52 C 0.5654(8) 1.1842(12) 0.3214(5) 0.176(5) Uani 1 1 d .
H52A H 0.5443 1.1099 0.3316 0.264 Uiso 1 1 calc R
H52B H 0.4966 1.1985 0.3041 0.264 Uiso 1 1 calc R
H52C H 0.6033 1.2395 0.3529 0.264 Uiso 1 1 calc R
C53 C 1.1990(6) 1.1599(8) 0.2275(4) 0.116(3) Uani 1 1 d .
H53A H 1.1736 1.0826 0.2348 0.140 Uiso 1 1 calc R
H53B H 1.2366 1.2092 0.2614 0.140 Uiso 1 1 calc R
C54 C 1.2837(7) 1.1715(10) 0.1914(4) 0.143(4) Uani 1 1 d .
H54A H 1.2423 1.1391 0.1553 0.214 Uiso 1 1 calc R
H54B H 1.3378 1.1327 0.2031 0.214 Uiso 1 1 calc R
H54C H 1.3253 1.2502 0.1925 0.214 Uiso 1 1 calc R
C55 C 0.9338(6) 1.1171(6) 0.3646(3) 0.0792(19) Uani 1 1 d .
H55A H 1.0137 1.1491 0.3845 0.095 Uiso 1 1 calc R
H55B H 0.8860 1.1498 0.3829 0.095 Uiso 1 1 calc R
C56 C 0.3878(16) 0.4086(16) 0.3632(5) 0.277(11) Uani 1 1 d D
H56A H 0.3356 0.4113 0.3312 0.415 Uiso 1 1 calc R
H56B H 0.4317 0.3601 0.3548 0.415 Uiso 1 1 calc R
H56C H 0.4402 0.4834 0.3774 0.415 Uiso 1 1 calc R
C57 C 0.3173(10) 0.3620(17) 0.4051(6) 0.337(12) Uani 1 1 d D
H57A H 0.2731 0.4130 0.4102 0.404 Uiso 1 1 calc R
H57B H 0.2605 0.2910 0.3864 0.404 Uiso 1 1 calc R
C58 C 0.3573(17) 0.337(2) 0.4618(6) 0.337(12) Uani 1 1 d D
H58A H 0.3671 0.2639 0.4539 0.404 Uiso 1 1 calc R
H58B H 0.4361 0.3899 0.4720 0.404 Uiso 1 1 calc R
C59 C 0.3221(19) 0.330(2) 0.5165(6) 0.337(12) Uani 1 1 d D
H59A H 0.3835 0.3229 0.5440 0.404 Uiso 1 1 calc R
H59B H 0.2988 0.3939 0.5282 0.404 Uiso 1 1 calc R
C60 C 0.2333(7) 0.1206(7) 0.5028(3) 0.087(2) Uani 1 1 d .
C61 C 0.1147(6) 0.0482(7) 0.5015(2) 0.0734(18) Uani 1 1 d .
C62 C 0.0724(6) -0.0682(6) 0.5000(3) 0.0769(19) Uani 1 1 d .
H62 H 0.1206 -0.1127 0.4996 0.092 Uiso 1 1 calc R
C63 C -0.0440(6) -0.1141(6) 0.4992(2) 0.0706(17) Uani 1 1 d .
C64 C -0.1121(7) -0.2320(8) 0.4976(3) 0.090(2) Uani 1 1 d .
N1 N 0.2268(6) 0.2290(6) 0.5017(2) 0.0899(18) Uani 1 1 d .
O1 O 0.6241(4) 0.7578(4) 0.3610(2) 0.0992(16) Uani 1 1 d .
O2 O 1.0844(4) 0.9875(4) 0.36597(19) 0.0828(13) Uani 1 1 d .
O3 O 0.4879(5) 0.4802(6) 0.1861(3) 0.126(2) Uani 1 1 d .
O4 O 0.9254(5) 0.5563(5) 0.3076(2) 0.1104(18) Uani 1 1 d .
O5 O 0.5190(4) 0.6887(4) 0.0280(2) 0.0901(15) Uani 1 1 d .
O6 O 0.8588(5) 0.5062(5) 0.1037(3) 0.131(2) Uani 1 1 d .
O7 O 0.6648(4) 1.1019(4) 0.10256(19) 0.0837(14) Uani 1 1 d .
O8 O 0.9681(4) 0.8931(4) 0.0419(2) 0.0935(15) Uani 1 1 d .
O9 O 0.7383(4) 1.1545(4) 0.30627(18) 0.0893(15) Uani 1 1 d .
O10 O 1.1030(4) 1.1883(4) 0.2035(2) 0.0924(15) Uani 1 1 d .
O11 O 0.3209(5) 0.0990(5) 0.5030(3) 0.119(2) Uani 1 1 d .
O12 O -0.0862(5) -0.3166(5) 0.4959(2) 0.1082(18) Uani 1 1 d .
O2W O 0.305(3) 0.765(2) 0.5169(6) 0.65(3) Uani 1 1 d .
O3W O 0.651(3) 0.8454(18) 0.1958(9) 0.553(18) Uani 1 1 d .
O4W O 0.1322(13) 0.5951(11) 0.5687(7) 0.175(6) Uani 0.50 1 d P
O1W O 0.941(4) 0.814(2) 0.2099(7) 0.76(3) Uani 1 1 d .
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
O1 C1 C2 116.8(6) . .
O1 C1 C6 123.1(6) . .
C2 C1 C6 120.1(6) . .
C3 C2 C1 119.2(6) . .
C3 C2 C11 121.5(6) . .
C1 C2 C11 119.3(6) . .
C2 C3 C4 122.7(6) . .
C2 C3 H3 118.6 . .
C4 C3 H3 118.6 . .
C3 C4 O2 124.4(6) . .
C3 C4 C5 120.3(6) . .
O2 C4 C5 115.2(6) . .
C4 C5 C6 117.1(6) . .
C4 C5 C55 123.4(6) . .
C6 C5 C55 119.6(6) . .
C1 C6 C5 120.6(6) . .
C1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
O1 C7 C8 104.2(7) . .
O1 C7 H7A 110.9 . .
C8 C7 H7A 110.9 . .
O1 C7 H7B 110.9 . .
C8 C7 H7B 110.9 . .
H7A C7 H7B 108.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
O2 C9 C10 109.3(6) . .
O2 C9 H9A 109.8 . .
C10 C9 H9A 109.8 . .
O2 C9 H9B 109.8 . .
C10 C9 H9B 109.8 . .
H9A C9 H9B 108.3 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C2 110.7(5) . .
C12 C11 H11A 109.5 . .
C2 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
C2 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C17 C12 C13 118.1(8) . .
C17 C12 C11 123.0(7) . .
C13 C12 C11 119.0(7) . .
C12 C13 C14 123.1(8) . .
C12 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
O3 C14 C13 125.0(8) . .
O3 C14 C15 115.5(9) . .
C13 C14 C15 119.5(7) . .
C16 C15 C14 118.1(8) . .
C16 C15 C22 120.4(8) . .
C14 C15 C22 121.5(7) . .
C15 C16 C17 120.7(8) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
O4 C17 C12 117.4(8) . .
O4 C17 C16 122.1(7) . .
C12 C17 C16 120.4(7) . .
O4 C18 C19 109.9(9) . .
O4 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
O4 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 C21 104.3(10) . .
O3 C20 H20A 110.9 . .
C21 C20 H20A 110.9 . .
O3 C20 H20B 110.9 . .
C21 C20 H20B 110.9 . .
H20A C20 H20B 108.9 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C15 C22 C23 111.7(6) . .
C15 C22 H22A 109.3 . .
C23 C22 H22A 109.3 . .
C15 C22 H22B 109.3 . .
C23 C22 H22B 109.3 . .
H22A C22 H22B 107.9 . .
C28 C23 C24 118.4(7) . .
C28 C23 C22 119.9(7) . .
C24 C23 C22 121.7(7) . .
C23 C24 C25 122.4(7) . .
C23 C24 O6 116.6(8) . .
C25 C24 O6 121.0(8) . .
C24 C25 C26 119.3(8) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C27 C26 C25 116.9(8) . .
C27 C26 C33 122.9(7) . .
C25 C26 C33 120.0(7) . .
O5 C27 C28 125.3(7) . .
O5 C27 C26 113.9(7) . .
C28 C27 C26 120.8(7) . .
C23 C28 C27 122.1(7) . .
C23 C28 H28 119.0 . .
C27 C28 H28 119.0 . .
O5 C29 C30 106.0(7) . .
O5 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
O5 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
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 . .
C32 C31 O6 114.6(12) . .
C32 C31 H31A 108.6 . .
O6 C31 H31A 108.6 . .
C32 C31 H31B 108.6 . .
O6 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C26 C33 C34 112.9(6) . .
C26 C33 H33A 109.0 . .
C34 C33 H33A 109.0 . .
C26 C33 H33B 109.0 . .
C34 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C39 C34 C35 118.1(6) . .
C39 C34 C33 120.3(6) . .
C35 C34 C33 121.5(6) . .
C36 C35 O8 124.4(6) . .
C36 C35 C34 120.6(6) . .
O8 C35 C34 114.9(6) . .
C35 C36 C37 122.1(7) . .
C35 C36 H36 119.0 . .
C37 C36 H36 119.0 . .
C38 C37 C36 118.6(6) . .
C38 C37 C44 120.9(5) . .
C36 C37 C44 120.6(6) . .
C37 C38 O7 117.6(6) . .
C37 C38 C39 120.1(6) . .
O7 C38 C39 122.3(6) . .
C34 C39 C38 120.6(6) . .
C34 C39 H39 119.7 . .
C38 C39 H39 119.7 . .
O7 C40 C41 109.1(6) . .
O7 C40 H40A 109.9 . .
C41 C40 H40A 109.9 . .
O7 C40 H40B 109.9 . .
C41 C40 H40B 109.9 . .
H40A C40 H40B 108.3 . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O8 C42 C43 107.6(6) . .
O8 C42 H42A 110.2 . .
C43 C42 H42A 110.2 . .
O8 C42 H42B 110.2 . .
C43 C42 H42B 110.2 . .
H42A C42 H42B 108.5 . .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C37 112.6(5) . .
C45 C44 H44A 109.1 . .
C37 C44 H44A 109.1 . .
C45 C44 H44B 109.1 . .
C37 C44 H44B 109.1 . .
H44A C44 H44B 107.8 . .
C50 C45 C46 119.3(6) . .
C50 C45 C44 120.8(6) . .
C46 C45 C44 119.9(6) . .
O10 C46 C45 117.1(6) . .
O10 C46 C47 125.2(6) . .
C45 C46 C47 117.7(6) . .
C48 C47 C46 121.8(6) . .
C48 C47 H47 119.1 . .
C46 C47 H47 119.1 . .
C47 C48 C49 119.3(6) . .
C47 C48 C55 118.9(6) . .
C49 C48 C55 121.8(6) . .
O9 C49 C48 116.4(6) . .
O9 C49 C50 123.9(6) . .
C48 C49 C50 119.6(6) . .
C45 C50 C49 122.2(6) . .
C45 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
O9 C51 C52 109.3(8) . .
O9 C51 H51A 109.8 . .
C52 C51 H51A 109.8 . .
O9 C51 H51B 109.8 . .
C52 C51 H51B 109.8 . .
H51A C51 H51B 108.3 . .
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 . .
O10 C53 C54 110.1(7) . .
O10 C53 H53A 109.6 . .
C54 C53 H53A 109.6 . .
O10 C53 H53B 109.6 . .
C54 C53 H53B 109.6 . .
H53A C53 H53B 108.2 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C5 C55 C48 112.5(5) . .
C5 C55 H55A 109.1 . .
C48 C55 H55A 109.1 . .
C5 C55 H55B 109.1 . .
C48 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
C57 C56 H56A 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C57 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C58 C57 C56 130.7(3) . .
C58 C57 H57A 104.6 . .
C56 C57 H57A 104.6 . .
C58 C57 H57B 104.6 . .
C56 C57 H57B 104.6 . .
H57A C57 H57B 105.7 . .
C59 C58 C57 142(2) . .
C59 C58 H58A 101.6 . .
C57 C58 H58A 101.6 . .
C59 C58 H58B 101.6 . .
C57 C58 H58B 101.6 . .
H58A C58 H58B 104.6 . .
N1 C59 C58 98.2(16) . .
N1 C59 H59A 112.1 . .
C58 C59 H59A 112.1 . .
N1 C59 H59B 112.1 . .
C58 C59 H59B 112.1 . .
H59A C59 H59B 109.8 . .
O11 C60 N1 123.0(8) . .
O11 C60 C61 131.3(8) . .
N1 C60 C61 105.6(7) . .
C63 C61 C62 122.2(7) 2_556 .
C63 C61 C60 108.6(7) 2_556 .
C62 C61 C60 129.2(7) . .
C63 C62 C61 116.6(6) . .
C63 C62 H62 121.7 . .
C61 C62 H62 121.7 . .
C61 C63 C62 121.2(7) 2_556 .
C61 C63 C64 109.9(7) 2_556 .
C62 C63 C64 128.9(7) . .
O12 C64 N1 124.0(8) . 2_556
O12 C64 C63 132.0(8) . .
N1 C64 C63 104.0(7) 2_556 .
C60 N1 C59 125.4(11) . .
C60 N1 C64 111.8(7) . 2_556
C59 N1 C64 119.5(10) . 2_556
C1 O1 C7 117.0(6) . .
C4 O2 C9 119.4(6) . .
C14 O3 C20 117.0(8) . .
C18 O4 C17 120.1(7) . .
C27 O5 C29 117.5(6) . .
C24 O6 C31 117.7(8) . .
C38 O7 C40 118.3(6) . .
C35 O8 C42 118.3(6) . .
C49 O9 C51 118.1(5) . .
C46 O10 C53 118.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.358(7) .
C1 C2 1.374(9) .
C1 C6 1.392(9) .
C2 C3 1.345(9) .
C2 C11 1.548(9) .
C3 C4 1.368(9) .
C3 H3 0.9300 .
C4 O2 1.389(7) .
C4 C5 1.394(8) .
C5 C6 1.412(9) .
C5 C55 1.492(9) .
C6 H6 0.9300 .
C7 O1 1.448(8) .
C7 C8 1.493(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 O2 1.409(7) .
C9 C10 1.460(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.516(10) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C17 1.366(9) .
C12 C13 1.368(9) .
C13 C14 1.369(11) .
C13 H13 0.9300 .
C14 O3 1.366(8) .
C14 C15 1.396(10) .
C15 C16 1.387(9) .
C15 C22 1.512(10) .
C16 C17 1.405(11) .
C16 H16 0.9300 .
C17 O4 1.366(8) .
C18 O4 1.361(9) .
C18 C19 1.468(12) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O3 1.471(11) .
C20 C21 1.544(14) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.533(10) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.355(9) .
C23 C24 1.358(10) .
C24 C25 1.383(11) .
C24 O6 1.405(8) .
C25 C26 1.416(9) .
C25 H25 0.9300 .
C26 C27 1.398(10) .
C26 C33 1.492(10) .
C27 O5 1.366(8) .
C27 C28 1.370(10) .
C28 H28 0.9300 .
C29 O5 1.390(8) .
C29 C30 1.512(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C32 1.296(14) .
C31 O6 1.459(13) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.511(9) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C39 1.375(8) .
C34 C35 1.402(9) .
C35 C36 1.352(9) .
C35 O8 1.376(7) .
C36 C37 1.383(8) .
C36 H36 0.9300 .
C37 C38 1.367(8) .
C37 C44 1.524(8) .
C38 O7 1.381(7) .
C38 C39 1.415(9) .
C39 H39 0.9300 .
C40 O7 1.404(8) .
C40 C41 1.471(9) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 O8 1.401(8) .
C42 C43 1.492(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.494(8) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 C50 1.358(8) .
C45 C46 1.407(8) .
C46 O10 1.359(7) .
C46 C47 1.415(9) .
C47 C48 1.369(8) .
C47 H47 0.9300 .
C48 C49 1.375(8) .
C48 C55 1.534(9) .
C49 O9 1.367(7) .
C49 C50 1.387(8) .
C50 H50 0.9300 .
C51 O9 1.404(8) .
C51 C52 1.484(11) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 O10 1.393(8) .
C53 C54 1.493(10) .
C53 H53A 0.9700 .
C53 H53B 0.9700 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C57 1.541(2) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.539(2) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C59 1.538(2) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C59 N1 1.41(2) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 O11 1.188(8) .
C60 N1 1.387(9) .
C60 C61 1.461(10) .
C61 C63 1.367(8) 2_556
C61 C62 1.387(10) .
C62 C63 1.369(9) .
C62 H62 0.9300 .
C63 C61 1.367(8) 2_556
C63 C64 1.456(10) .
C64 O12 1.195(8) .
C64 N1 1.426(9) 2_556
N1 C64 1.426(9) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -178.8(6) . .
C6 C1 C2 C3 0.2(10) . .
O1 C1 C2 C11 2.5(9) . .
C6 C1 C2 C11 -178.5(6) . .
C1 C2 C3 C4 0.4(10) . .
C11 C2 C3 C4 179.0(6) . .
C2 C3 C4 O2 -179.5(6) . .
C2 C3 C4 C5 -1.4(10) . .
C3 C4 C5 C6 1.8(9) . .
O2 C4 C5 C6 -180.0(5) . .
C3 C4 C5 C55 -178.0(6) . .
O2 C4 C5 C55 0.3(9) . .
O1 C1 C6 C5 179.2(6) . .
C2 C1 C6 C5 0.3(10) . .
C4 C5 C6 C1 -1.2(9) . .
C55 C5 C6 C1 178.6(6) . .
C3 C2 C11 C12 -84.6(8) . .
C1 C2 C11 C12 94.1(8) . .
C2 C11 C12 C17 91.3(8) . .
C2 C11 C12 C13 -89.8(8) . .
C17 C12 C13 C14 -3.5(10) . .
C11 C12 C13 C14 177.6(6) . .
C12 C13 C14 O3 -177.5(6) . .
C12 C13 C14 C15 1.1(11) . .
O3 C14 C15 C16 -179.6(6) . .
C13 C14 C15 C16 1.7(10) . .
O3 C14 C15 C22 1.1(10) . .
C13 C14 C15 C22 -177.6(7) . .
C14 C15 C16 C17 -1.9(10) . .
C22 C15 C16 C17 177.4(6) . .
C13 C12 C17 O4 -178.3(6) . .
C11 C12 C17 O4 0.5(10) . .
C13 C12 C17 C16 3.2(10) . .
C11 C12 C17 C16 -178.0(6) . .
C15 C16 C17 O4 -178.9(6) . .
C15 C16 C17 C12 -0.5(10) . .
C16 C15 C22 C23 -91.6(8) . .
C14 C15 C22 C23 87.7(8) . .
C15 C22 C23 C28 -90.7(8) . .
C15 C22 C23 C24 89.9(9) . .
C28 C23 C24 C25 2.4(11) . .
C22 C23 C24 C25 -178.2(7) . .
C28 C23 C24 O6 -179.0(6) . .
C22 C23 C24 O6 0.3(10) . .
C23 C24 C25 C26 -2.5(11) . .
O6 C24 C25 C26 179.0(6) . .
C24 C25 C26 C27 1.8(10) . .
C24 C25 C26 C33 177.6(7) . .
C25 C26 C27 O5 179.2(5) . .
C33 C26 C27 O5 3.6(9) . .
C25 C26 C27 C28 -1.1(10) . .
C33 C26 C27 C28 -176.8(6) . .
C24 C23 C28 C27 -1.6(11) . .
C22 C23 C28 C27 179.0(7) . .
O5 C27 C28 C23 -179.3(6) . .
C26 C27 C28 C23 1.1(10) . .
C27 C26 C33 C34 86.7(8) . .
C25 C26 C33 C34 -88.9(8) . .
C26 C33 C34 C39 -86.6(8) . .
C26 C33 C34 C35 89.9(8) . .
C39 C34 C35 C36 0.9(10) . .
C33 C34 C35 C36 -175.7(6) . .
C39 C34 C35 O8 178.7(5) . .
C33 C34 C35 O8 2.2(9) . .
O8 C35 C36 C37 -178.5(5) . .
C34 C35 C36 C37 -0.9(10) . .
C35 C36 C37 C38 0.6(9) . .
C35 C36 C37 C44 178.8(6) . .
C36 C37 C38 O7 178.5(5) . .
C44 C37 C38 O7 0.2(8) . .
C36 C37 C38 C39 -0.3(9) . .
C44 C37 C38 C39 -178.6(5) . .
C35 C34 C39 C38 -0.6(10) . .
C33 C34 C39 C38 176.0(6) . .
C37 C38 C39 C34 0.4(9) . .
O7 C38 C39 C34 -178.4(5) . .
C38 C37 C44 C45 90.2(7) . .
C36 C37 C44 C45 -88.0(7) . .
C37 C44 C45 C50 -91.9(7) . .
C37 C44 C45 C46 87.4(7) . .
C50 C45 C46 O10 -179.1(5) . .
C44 C45 C46 O10 1.7(9) . .
C50 C45 C46 C47 1.6(9) . .
C44 C45 C46 C47 -177.7(6) . .
O10 C46 C47 C48 -178.8(6) . .
C45 C46 C47 C48 0.5(9) . .
C46 C47 C48 C49 -2.5(10) . .
C46 C47 C48 C55 175.7(6) . .
C47 C48 C49 O9 179.7(5) . .
C55 C48 C49 O9 1.6(9) . .
C47 C48 C49 C50 2.4(9) . .
C55 C48 C49 C50 -175.7(6) . .
C46 C45 C50 C49 -1.7(9) . .
C44 C45 C50 C49 177.6(6) . .
O9 C49 C50 C45 -177.5(6) . .
C48 C49 C50 C45 -0.4(9) . .
C4 C5 C55 C48 89.5(7) . .
C6 C5 C55 C48 -90.3(7) . .
C47 C48 C55 C5 -87.6(7) . .
C49 C48 C55 C5 90.5(7) . .
C56 C57 C58 C59 153(3) . .
C57 C58 C59 N1 72(4) . .
O11 C60 C61 C63 -178.9(8) . 2_556
N1 C60 C61 C63 -1.1(8) . 2_556
O11 C60 C61 C62 -0.3(14) . .
N1 C60 C61 C62 177.5(7) . .
C63 C61 C62 C63 -1.6(11) 2_556 .
C60 C61 C62 C63 179.9(6) . .
C61 C62 C63 C61 1.6(10) . 2_556
C61 C62 C63 C64 -180.0(6) . .
C61 C63 C64 O12 177.4(8) 2_556 .
C62 C63 C64 O12 -1.1(13) . .
C61 C63 C64 N1 -2.5(7) 2_556 2_556
C62 C63 C64 N1 179.0(6) . 2_556
O11 C60 N1 C59 -20.0(13) . .
C61 C60 N1 C59 162.0(8) . .
O11 C60 N1 C64 -179.2(7) . 2_556
C61 C60 N1 C64 2.8(8) . 2_556
C58 C59 N1 C60 87.6(19) . .
C58 C59 N1 C64 -114.6(14) . 2_556
C2 C1 O1 C7 -179.5(6) . .
C6 C1 O1 C7 1.5(10) . .
C8 C7 O1 C1 176.6(7) . .
C3 C4 O2 C9 0.9(10) . .
C5 C4 O2 C9 -177.3(5) . .
C10 C9 O2 C4 176.4(6) . .
C13 C14 O3 C20 -0.7(12) . .
C15 C14 O3 C20 -179.3(7) . .
C21 C20 O3 C14 -176.7(7) . .
C19 C18 O4 C17 -174.3(9) . .
C12 C17 O4 C18 162.2(8) . .
C16 C17 O4 C18 -19.3(11) . .
C28 C27 O5 C29 -3.4(10) . .
C26 C27 O5 C29 176.2(6) . .
C30 C29 O5 C27 -179.5(6) . .
C23 C24 O6 C31 173.9(9) . .
C25 C24 O6 C31 -7.5(13) . .
C32 C31 O6 C24 -166.3(14) . .
C37 C38 O7 C40 -174.0(6) . .
C39 C38 O7 C40 4.8(9) . .
C41 C40 O7 C38 175.2(6) . .
C36 C35 O8 C42 2.5(10) . .
C34 C35 O8 C42 -175.3(6) . .
C43 C42 O8 C35 176.8(5) . .
C48 C49 O9 C51 168.0(6) . .
C50 C49 O9 C51 -14.8(10) . .
C52 C51 O9 C49 -173.6(8) . .
C45 C46 O10 C53 -170.9(6) . .
C47 C46 O10 C53 8.4(10) . .
C54 C53 O10 C46 178.4(7) . .
