#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/05/7220514.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_7220514
loop_
_publ_author_name
'Pfeiffer, Constance R.'
'Fowler, Drew A.'
'Atwood, Jerry L.'
_publ_section_title
;
 Establishing trends based on solvent system changes in cocrystals
 containing pyrogallol[4]arenes and fluorescent probes rhodamine B and
 pyronin Y
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4475
_journal_paper_doi               10.1039/C5CE00771B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety
'C40 H48 O12, C28 H30 O3 N2, 2(H2 O1), C2 H6 O1, C1 H2.25 O0.5'
_chemical_formula_sum            'C71 H90.25 N2 O18.5'
_chemical_formula_weight         1267.70
_chemical_name_common            'C-propylpyrogallol[4]arene with rhodamine B'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.748(4)
_cell_length_b                   12.5218(13)
_cell_length_c                   31.831(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.3
_cell_volume                     13116(2)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-1997 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-1997 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            74263
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         1.59
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 Göttingen, Germany).
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5426
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         14495
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0578
_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)+(0.0895P)²+16.6886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1742
_reflns_number_gt                10738
_reflns_number_total             14495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00771b1.cif
_cod_data_source_block           2cp47g
_cod_depositor_comments
'Adding full bibliography for 7220511--7220518.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C71 H90.25 N2 O18.50'
_cod_database_code               7220514
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
O13 O 0.64445(4) 0.90521(11) 0.18275(5) 0.0258(3) Uani 1 1 d . . .
O5 O 0.48767(4) 0.67935(12) 0.03898(5) 0.0299(3) Uani 1 1 d . . .
H5 H 0.4988 0.7059 0.0203 0.036 Uiso 1 1 calc R . .
O4 O 0.43826(5) 0.57332(12) 0.07554(5) 0.0331(4) Uani 1 1 d . . .
H4 H 0.4218 0.5499 0.0896 0.040 Uiso 1 1 calc R . .
O15 O 0.61184(5) 0.57954(12) 0.20232(5) 0.0352(4) Uani 1 1 d . . .
O11 O 0.43929(5) 1.14259(12) 0.22189(5) 0.0362(4) Uani 1 1 d . . .
H11 H 0.4355 1.2009 0.2334 0.043 Uiso 1 1 calc R . .
O2 O 0.40449(6) 0.55693(14) 0.22084(5) 0.0437(4) Uani 1 1 d . . .
H2 H 0.3979 0.5656 0.2446 0.052 Uiso 1 1 calc R . .
O12 O 0.39810(5) 0.97135(13) 0.23874(5) 0.0348(4) Uani 1 1 d . . .
H12 H 0.3859 0.9130 0.2392 0.042 Uiso 1 1 calc R . .
O1 O 0.37064(5) 0.75517(12) 0.24365(5) 0.0327(3) Uani 1 1 d . . .
H1 H 0.3727 0.7014 0.2599 0.039 Uiso 1 1 d . . .
O6 O 0.46612(4) 0.86415(12) -0.00486(5) 0.0314(3) Uani 1 1 d . . .
H6 H 0.4572 0.9238 -0.0147 0.038 Uiso 1 1 calc R . .
O3 O 0.39495(5) 0.50348(13) 0.13785(5) 0.0394(4) Uani 1 1 d . . .
H3 H 0.3803 0.4520 0.1428 0.047 Uiso 1 1 d . . .
O9 O 0.41265(5) 1.33656(12) 0.06552(6) 0.0383(4) Uani 1 1 d . . .
H9 H 0.4145 1.3302 0.0922 0.046 Uiso 1 1 calc R . .
O10 O 0.41299(5) 1.25852(13) 0.14649(6) 0.0380(4) Uani 1 1 d . . .
H10 H 0.4286 1.2798 0.1693 0.046 Uiso 1 1 calc R . .
C54 C 0.57704(6) 0.95852(16) 0.15872(7) 0.0262(4) Uani 1 1 d . . .
H54 H 0.5838 1.0242 0.1735 0.031 Uiso 1 1 calc R . .
O7 O 0.44919(5) 1.07525(12) -0.02648(5) 0.0358(4) Uani 1 1 d . . .
H7 H 0.4712 1.1090 -0.0191 0.043 Uiso 1 1 calc R . .
C52 C 0.59800(6) 0.78141(16) 0.13883(6) 0.0234(4) Uani 1 1 d . . .
O8 O 0.46091(5) 1.26770(13) 0.01307(6) 0.0406(4) Uani 1 1 d . . .
H8 H 0.4655 1.3163 0.0317 0.049 Uiso 1 1 calc R . .
C28 C 0.32450(6) 0.89134(16) 0.17950(6) 0.0252(4) Uani 1 1 d . . .
H28 H 0.3253 0.8900 0.2111 0.030 Uiso 1 1 calc R . .
O14 O 0.60569(6) 0.40377(13) 0.19267(6) 0.0454(4) Uani 1 1 d . . .
C11 C 0.36971(6) 0.78350(16) 0.02233(6) 0.0240(4) Uani 1 1 d . . .
H11A H 0.3422 0.8057 0.0181 0.029 Uiso 1 1 calc R . .
C53 C 0.60603(6) 0.88139(16) 0.15995(6) 0.0233(4) Uani 1 1 d . . .
C13 C 0.42202(6) 0.66111(16) 0.05235(6) 0.0245(4) Uani 1 1 d . . .
C47 C 0.67543(6) 0.83328(16) 0.18485(6) 0.0241(4) Uani 1 1 d . . .
N1 N 0.78508(5) 0.83183(16) 0.22937(6) 0.0328(4) Uani 1 1 d . . .
C49 C 0.70282(6) 0.66560(17) 0.16841(7) 0.0275(4) Uani 1 1 d . . .
H49 H 0.6994 0.5968 0.1556 0.033 Uiso 1 1 calc R . .
C19 C 0.38968(6) 1.04531(17) 0.00103(7) 0.0268(4) Uani 1 1 d . . .
N2 N 0.50724(5) 1.01305(14) 0.13224(6) 0.0305(4) Uani 1 1 d . . .
C6 C 0.36628(6) 0.72214(16) 0.20145(6) 0.0259(4) Uani 1 1 d . . .
C14 C 0.38158(7) 0.94082(18) -0.02431(7) 0.0300(5) Uani 1 1 d . . .
H14 H 0.3985 0.9434 -0.0464 0.036 Uiso 1 1 calc R . .
C5 C 0.34508(6) 0.78918(16) 0.16902(6) 0.0241(4) Uani 1 1 d . . .
C8 C 0.44896(6) 0.71816(16) 0.03339(6) 0.0242(4) Uani 1 1 d . . .
C4 C 0.34212(6) 0.75836(16) 0.12647(6) 0.0252(4) Uani 1 1 d . . .
H4A H 0.3287 0.8047 0.1042 0.030 Uiso 1 1 calc R . .
C26 C 0.35691(6) 1.14090(16) 0.12463(6) 0.0254(4) Uani 1 1 d . . .
C22 C 0.40421(6) 1.11323(17) 0.19305(7) 0.0271(4) Uani 1 1 d . . .
C48 C 0.66854(6) 0.73333(16) 0.16432(6) 0.0242(4) Uani 1 1 d . . .
C23 C 0.38255(6) 1.02320(16) 0.20070(6) 0.0257(4) Uani 1 1 d . . .
C2 C 0.37840(7) 0.59823(16) 0.14817(7) 0.0282(4) Uani 1 1 d . . .
C9 C 0.43629(6) 0.81080(16) 0.01065(6) 0.0248(4) Uani 1 1 d . . .
C7 C 0.35290(6) 0.62879(17) 0.06812(6) 0.0259(4) Uani 1 1 d . . .
H7A H 0.3620 0.5527 0.0686 0.031 Uiso 1 1 calc R . .
C51 C 0.62910(6) 0.70721(16) 0.14114(6) 0.0232(4) Uani 1 1 d . . .
C46 C 0.71314(6) 0.86633(17) 0.20720(7) 0.0266(4) Uani 1 1 d . . .
H46 H 0.7162 0.9341 0.2210 0.032 Uiso 1 1 calc R . .
C17 C 0.37169(6) 1.17379(17) 0.05160(7) 0.0278(4) Uani 1 1 d . . .
C18 C 0.36542(6) 1.07846(17) 0.02895(7) 0.0270(4) Uani 1 1 d . . .
H18 H 0.3437 1.0337 0.0326 0.032 Uiso 1 1 calc R . .
C1 C 0.38311(7) 0.62641(17) 0.19125(7) 0.0288(4) Uani 1 1 d . . .
C63 C 0.61315(6) 0.50843(16) 0.13330(7) 0.0254(4) Uani 1 1 d . . .
C50 C 0.74048(6) 0.69599(18) 0.19012(7) 0.0301(5) Uani 1 1 d . . .
H50 H 0.7626 0.6480 0.1924 0.036 Uiso 1 1 calc R . .
C68 C 0.61008(6) 0.49628(17) 0.17979(7) 0.0285(4) Uani 1 1 d . . .
C55 C 0.53686(6) 0.93958(16) 0.13523(6) 0.0259(4) Uani 1 1 d . . .
C45 C 0.74722(6) 0.79939(17) 0.20965(7) 0.0271(4) Uani 1 1 d . . .
C12 C 0.38163(6) 0.69295(16) 0.04677(6) 0.0237(4) Uani 1 1 d . . .
C57 C 0.55733(6) 0.76310(16) 0.11637(6) 0.0264(4) Uani 1 1 d . . .
H57 H 0.5505 0.6966 0.1023 0.032 Uiso 1 1 calc R . .
C10 C 0.39585(6) 0.84413(16) 0.00347(6) 0.0249(4) Uani 1 1 d . . .
C56 C 0.52800(6) 0.83810(17) 0.11448(7) 0.0276(4) Uani 1 1 d . . .
H56 H 0.5011 0.8231 0.0991 0.033 Uiso 1 1 calc R . .
C62 C 0.62105(6) 0.60622(16) 0.11581(6) 0.0246(4) Uani 1 1 d . . .
C24 C 0.34779(6) 0.99059(16) 0.17089(6) 0.0242(4) Uani 1 1 d . . .
C25 C 0.33627(6) 1.05124(16) 0.13331(6) 0.0252(4) Uani 1 1 d . . .
H25 H 0.3129 1.0295 0.1125 0.030 Uiso 1 1 calc R . .
C20 C 0.42213(7) 1.11019(17) -0.00226(7) 0.0292(4) Uani 1 1 d . . .
C15 C 0.42873(7) 1.20728(17) 0.01890(7) 0.0302(5) Uani 1 1 d . . .
C21 C 0.34486(6) 1.20532(18) 0.08285(7) 0.0295(5) Uani 1 1 d . . .
H21 H 0.3511 1.2818 0.0907 0.035 Uiso 1 1 calc R . .
C3 C 0.35794(6) 0.66288(16) 0.11505(6) 0.0241(4) Uani 1 1 d . . .
C35 C 0.30004(7) 1.2004(2) 0.06160(8) 0.0375(5) Uani 1 1 d . . .
H35A H 0.2926 1.1250 0.0544 0.045 Uiso 1 1 calc R . .
H35B H 0.2954 1.2410 0.0343 0.045 Uiso 1 1 calc R . .
C42 C 0.79223(7) 0.93536(19) 0.25060(8) 0.0353(5) Uani 1 1 d . . .
H42A H 0.8178 0.9320 0.2730 0.042 Uiso 1 1 calc R . .
H42B H 0.7698 0.9506 0.2652 0.042 Uiso 1 1 calc R . .
C16 C 0.40362(7) 1.23923(16) 0.04597(7) 0.0294(5) Uani 1 1 d . . .
C67 C 0.62066(7) 0.61365(19) 0.07166(7) 0.0335(5) Uani 1 1 d . . .
H67 H 0.6258 0.6804 0.0597 0.040 Uiso 1 1 calc R . .
C38 C 0.27963(6) 0.89424(17) 0.15610(7) 0.0301(5) Uani 1 1 d . . .
H38A H 0.2674 0.9610 0.1641 0.036 Uiso 1 1 calc R . .
H38B H 0.2781 0.8968 0.1247 0.036 Uiso 1 1 calc R . .
C30 C 0.30127(8) 0.5758(2) 0.00004(8) 0.0429(6) Uani 1 1 d . . .
H30A H 0.3176 0.6121 -0.0180 0.051 Uiso 1 1 calc R . .
H30B H 0.3106 0.5008 0.0040 0.051 Uiso 1 1 calc R . .
C64 C 0.60615(7) 0.41878(18) 0.10637(8) 0.0348(5) Uani 1 1 d . . .
H64 H 0.6012 0.3515 0.1180 0.042 Uiso 1 1 calc R . .
C27 C 0.39140(6) 1.17123(16) 0.15535(7) 0.0269(4) Uani 1 1 d . . .
C44 C 0.82150(7) 0.7673(2) 0.22854(8) 0.0390(5) Uani 1 1 d . . .
H44A H 0.8449 0.8157 0.2293 0.047 Uiso 1 1 calc R . .
H44B H 0.8169 0.7269 0.2012 0.047 Uiso 1 1 calc R . .
C32 C 0.33750(7) 0.9289(2) -0.04916(8) 0.0368(5) Uani 1 1 d . . .
H32A H 0.3334 0.8555 -0.0609 0.044 Uiso 1 1 calc R . .
H32B H 0.3193 0.9384 -0.0289 0.044 Uiso 1 1 calc R . .
C29 C 0.30862(7) 0.63059(19) 0.04406(7) 0.0328(5) Uani 1 1 d . . .
H29A H 0.2994 0.7057 0.0400 0.039 Uiso 1 1 calc R . .
H29B H 0.2920 0.5947 0.0619 0.039 Uiso 1 1 calc R . .
C60 C 0.46684(7) 0.9973(2) 0.10368(8) 0.0390(6) Uani 1 1 d . . .
H60A H 0.4704 0.9643 0.0765 0.047 Uiso 1 1 calc R . .
H60B H 0.4540 1.0680 0.0965 0.047 Uiso 1 1 calc R . .
C39 C 0.25422(7) 0.80013(19) 0.16551(8) 0.0363(5) Uani 1 1 d . . .
H39A H 0.2662 0.7327 0.1578 0.044 Uiso 1 1 calc R . .
H39B H 0.2548 0.7981 0.1967 0.044 Uiso 1 1 calc R . .
C36 C 0.27208(8) 1.2444(3) 0.08907(9) 0.0484(7) Uani 1 1 d . . .
H36A H 0.2769 1.2048 0.1167 0.058 Uiso 1 1 calc R . .
H36B H 0.2789 1.3203 0.0957 0.058 Uiso 1 1 calc R . .
C58 C 0.51540(8) 1.11798(19) 0.15288(9) 0.0406(6) Uani 1 1 d . . .
H58A H 0.5348 1.1095 0.1810 0.049 Uiso 1 1 calc R . .
H58B H 0.4898 1.1476 0.1583 0.049 Uiso 1 1 calc R . .
C66 C 0.61288(7) 0.5245(2) 0.04552(8) 0.0402(6) Uani 1 1 d . . .
H66 H 0.6120 0.5303 0.0156 0.048 Uiso 1 1 calc R . .
C65 C 0.60636(7) 0.4269(2) 0.06300(8) 0.0405(6) Uani 1 1 d . . .
H65 H 0.6020 0.3652 0.0452 0.049 Uiso 1 1 calc R . .
C33 C 0.32549(8) 1.0077(2) -0.08579(9) 0.0483(6) Uani 1 1 d . . .
H33A H 0.3318 1.0810 -0.0747 0.058 Uiso 1 1 calc R . .
H33B H 0.3416 0.9936 -0.1076 0.058 Uiso 1 1 calc R . .
C43 C 0.83197(9) 0.6900(2) 0.26572(9) 0.0530(7) Uani 1 1 d . . .
H43A H 0.8376 0.7298 0.2929 0.080 Uiso 1 1 calc R . .
H43B H 0.8560 0.6486 0.2634 0.080 Uiso 1 1 calc R . .
H43C H 0.8090 0.6415 0.2650 0.080 Uiso 1 1 calc R . .
C61 C 0.43847(8) 0.9285(2) 0.12249(9) 0.0471(6) Uani 1 1 d . . .
H61A H 0.4494 0.8558 0.1268 0.071 Uiso 1 1 calc R . .
H61B H 0.4117 0.9268 0.1027 0.071 Uiso 1 1 calc R . .
H61C H 0.4359 0.9582 0.1502 0.071 Uiso 1 1 calc R . .
C41 C 0.79515(9) 1.0263(2) 0.21992(9) 0.0511(7) Uani 1 1 d . . .
H41A H 0.8169 1.0113 0.2049 0.077 Uiso 1 1 calc R . .
H41B H 0.8011 1.0929 0.2362 0.077 Uiso 1 1 calc R . .
H41C H 0.7693 1.0333 0.1988 0.077 Uiso 1 1 calc R . .
C40 C 0.21053(8) 0.8085(3) 0.14033(9) 0.0506(7) Uani 1 1 d . . .
H40A H 0.1981 0.8729 0.1492 0.076 Uiso 1 1 calc R . .
H40B H 0.1953 0.7455 0.1461 0.076 Uiso 1 1 calc R . .
H40C H 0.2100 0.8124 0.1095 0.076 Uiso 1 1 calc R . .
C31 C 0.25737(9) 0.5775(3) -0.02285(11) 0.0669(9) Uani 1 1 d . . .
H31A H 0.2412 0.5403 -0.0054 0.100 Uiso 1 1 calc R . .
H31B H 0.2541 0.5418 -0.0508 0.100 Uiso 1 1 calc R . .
H31C H 0.2481 0.6517 -0.0273 0.100 Uiso 1 1 calc R . .
C37 C 0.22772(9) 1.2360(3) 0.06723(11) 0.0664(9) Uani 1 1 d . . .
H37A H 0.2223 1.2794 0.0410 0.100 Uiso 1 1 calc R . .
H37B H 0.2111 1.2619 0.0868 0.100 Uiso 1 1 calc R . .
H37C H 0.2209 1.1613 0.0598 0.100 Uiso 1 1 calc R . .
C34 C 0.28095(9) 1.0001(3) -0.10667(10) 0.0591(8) Uani 1 1 d . . .
H34A H 0.2749 0.9285 -0.1188 0.089 Uiso 1 1 calc R . .
H34B H 0.2741 1.0533 -0.1297 0.089 Uiso 1 1 calc R . .
H34C H 0.2649 1.0137 -0.0851 0.089 Uiso 1 1 calc R . .
C59 C 0.53291(11) 1.1955(2) 0.12518(12) 0.0644(9) Uani 1 1 d . . .
H59A H 0.5580 1.1660 0.1194 0.097 Uiso 1 1 calc R . .
H59B H 0.5388 1.2638 0.1404 0.097 Uiso 1 1 calc R . .
H59C H 0.5132 1.2070 0.0979 0.097 Uiso 1 1 calc R . .
C71 C 0.5006(5) 0.5587(12) 0.1824(6) 0.127(7) Uani 0.565(19) 1 d PDU A 1
H71A H 0.5109 0.6048 0.1624 0.190 Uiso 0.565(19) 1 calc PR A 1
H71B H 0.5208 0.5547 0.2098 0.190 Uiso 0.565(19) 1 calc PR A 1
H71C H 0.4752 0.5884 0.1875 0.190 Uiso 0.565(19) 1 calc PR A 1
C72 C 0.49301(16) 0.4501(5) 0.1637(3) 0.0424(18) Uani 0.565(19) 1 d PDU A 1
H72A H 0.4742 0.4561 0.1351 0.051 Uiso 0.565(19) 1 calc PR A 1
H72B H 0.5190 0.4208 0.1592 0.051 Uiso 0.565(19) 1 calc PR A 1
O19 O 0.49586(7) 0.44024(16) 0.05063(9) 0.0743(7) Uani 1 1 d . . .
O18 O 0.44108(10) 0.33410(18) 0.25707(9) 0.0949(10) Uani 1 1 d . . .
O16 O 0.5000 1.0012(2) 0.2500 0.0834(11) Uani 0.50 2 d SPD . .
O17 O 0.4767(4) 0.3783(7) 0.18853(14) 0.058(2) Uani 0.565(19) 1 d PD A 1
H17 H 0.4926 0.3720 0.2128 0.070 Uiso 0.565(19) 1 calc PR A 1
O17A O 0.4598(3) 0.4048(6) 0.1855(2) 0.0498(17) Uiso 0.435(19) 1 d PD A 2
H17A H 0.4387 0.4421 0.1779 0.060 Uiso 0.435(19) 1 calc PR A 2
C69 C 0.4992(4) 0.8926(5) 0.2617(2) 0.066(2) Uani 0.25 1 d PD B -1
H69A H 0.5267 0.8726 0.2781 0.079 Uiso 0.25 1 calc PR B -1
H69B H 0.4804 0.8849 0.2814 0.079 Uiso 0.25 1 calc PR B -1
C70 C 0.4876(11) 0.8205(14) 0.2281(7) 0.084(5) Uani 0.25 1 d PU B -1
H70A H 0.4875 0.7482 0.2398 0.126 Uiso 0.25 1 calc PR B -1
H70B H 0.5068 0.8240 0.2092 0.126 Uiso 0.25 1 calc PR B -1
H70C H 0.4603 0.8386 0.2117 0.126 Uiso 0.25 1 calc PR B -1
C70A C 0.5179(8) 0.8167(14) 0.2396(11) 0.087(6) Uani 0.25 1 d P B -2
H70D H 0.5146 0.7452 0.2510 0.131 Uiso 0.25 1 calc PR B -2
H70E H 0.5469 0.8332 0.2438 0.131 Uiso 0.25 1 calc PR B -2
H70F H 0.5051 0.8188 0.2088 0.131 Uiso 0.25 1 calc PR B -2
C69A C 0.4992(4) 0.8926(5) 0.2617(2) 0.066(2) Uani 0.25 1 d PD B -2
O16A O 0.5000 1.0012(2) 0.2500 0.0834(11) Uani 0.50 2 d SP B -2
H16A H 0.5169 1.0342 0.2689 0.100 Uiso 0.25 1 d P C -2
C71A C 0.4989(4) 0.5635(9) 0.1829(3) 0.048(3) Uiso 0.435(19) 1 d PD A 2
H71D H 0.5202 0.5912 0.1693 0.073 Uiso 0.435(19) 1 calc PR A 2
H71E H 0.5073 0.5720 0.2142 0.073 Uiso 0.435(19) 1 calc PR A 2
H71F H 0.4736 0.6033 0.1722 0.073 Uiso 0.435(19) 1 calc PR A 2
C72A C 0.4924(6) 0.4550(15) 0.1727(8) 0.125(9) Uiso 0.435(19) 1 d PD A 2
H72C H 0.5175 0.4158 0.1859 0.150 Uiso 0.435(19) 1 calc PR A 2
H72D H 0.4883 0.4473 0.1411 0.150 Uiso 0.435(19) 1 calc PR A 2
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'
O O 0.0106 0.0060 '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'
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
C47 O13 C53 120.31(15) . .
C8 O5 H5 109.5 . .
C13 O4 H4 109.5 . .
C22 O11 H11 109.5 . .
C1 O2 H2 109.5 . .
C23 O12 H12 109.5 . .
C6 O1 H1 109.4 . .
C9 O6 H6 109.5 . .
C2 O3 H3 108.9 . .
C16 O9 H9 109.5 . .
C27 O10 H10 109.5 . .
C53 C54 C55 119.45(18) . .
C53 C54 H54 120.3 . .
C55 C54 H54 120.3 . .
C20 O7 H7 109.5 . .
C51 C52 C53 120.11(18) . .
C51 C52 C57 123.57(18) . .
C53 C52 C57 116.32(18) . .
C15 O8 H8 109.5 . .
C5 C28 C24 111.43(16) . .
C5 C28 C38 111.20(17) . .
C24 C28 C38 112.68(16) . .
C5 C28 H28 107.1 . .
C24 C28 H28 107.1 . .
C38 C28 H28 107.1 . .
C12 C11 C10 123.70(19) . .
C12 C11 H11A 118.1 . .
C10 C11 H11A 118.1 . .
C54 C53 O13 116.59(17) . .
C54 C53 C52 123.28(18) . .
O13 C53 C52 120.13(17) . .
O4 C13 C12 124.19(18) . .
O4 C13 C8 115.04(18) . .
C12 C13 C8 120.76(19) . .
O13 C47 C46 115.82(18) . .
O13 C47 C48 121.08(17) . .
C46 C47 C48 123.08(18) . .
C45 N1 C42 121.59(19) . .
C45 N1 C44 122.08(19) . .
C42 N1 C44 116.24(18) . .
C50 C49 C48 122.1(2) . .
C50 C49 H49 119.0 . .
C48 C49 H49 119.0 . .
C20 C19 C18 117.3(2) . .
C20 C19 C14 120.88(18) . .
C18 C19 C14 121.85(18) . .
C55 N2 C58 121.17(18) . .
C55 N2 C60 121.51(18) . .
C58 N2 C60 116.86(18) . .
O1 C6 C1 121.49(18) . .
O1 C6 C5 117.70(18) . .
C1 C6 C5 120.79(18) . .
C10 C14 C32 111.76(18) . .
C10 C14 C19 112.31(17) . .
C32 C14 C19 113.33(18) . .
C10 C14 H14 106.3 . .
C32 C14 H14 106.3 . .
C19 C14 H14 106.3 . .
C4 C5 C6 117.84(18) . .
C4 C5 C28 120.49(18) . .
C6 C5 C28 121.63(17) . .
O5 C8 C9 122.76(17) . .
O5 C8 C13 117.20(18) . .
C9 C8 C13 120.03(18) . .
C3 C4 C5 123.01(19) . .
C3 C4 H4A 118.5 . .
C5 C4 H4A 118.5 . .
C25 C26 C27 117.39(18) . .
C25 C26 C21 123.60(19) . .
C27 C26 C21 118.97(18) . .
O11 C22 C27 119.58(19) . .
O11 C22 C23 120.39(19) . .
C27 C22 C23 119.98(19) . .
C47 C48 C51 119.28(18) . .
C47 C48 C49 116.25(18) . .
C51 C48 C49 124.46(19) . .
O12 C23 C22 115.10(18) . .
O12 C23 C24 124.11(19) . .
C22 C23 C24 120.78(18) . .
O3 C2 C3 118.69(18) . .
O3 C2 C1 119.26(19) . .
C3 C2 C1 122.05(19) . .
C8 C9 O6 115.18(18) . .
C8 C9 C10 120.90(18) . .
O6 C9 C10 123.90(18) . .
C29 C7 C3 111.87(16) . .
C29 C7 C12 114.66(17) . .
C3 C7 C12 110.12(16) . .
C29 C7 H7A 106.6 . .
C3 C7 H7A 106.6 . .
C12 C7 H7A 106.6 . .
C52 C51 C48 119.09(18) . .
C52 C51 C62 119.51(17) . .
C48 C51 C62 121.15(17) . .
C47 C46 C45 119.91(19) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C18 C17 C16 118.14(19) . .
C18 C17 C21 120.91(19) . .
C16 C17 C21 120.93(19) . .
C17 C18 C19 122.87(19) . .
C17 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
O2 C1 C2 116.50(18) . .
O2 C1 C6 124.54(19) . .
C2 C1 C6 118.96(19) . .
C62 C63 C64 118.7(2) . .
C62 C63 C68 122.60(18) . .
C64 C63 C68 118.62(19) . .
C49 C50 C45 120.95(19) . .
C49 C50 H50 119.5 . .
C45 C50 H50 119.5 . .
O14 C68 O15 125.1(2) . .
O14 C68 C63 116.93(19) . .
O15 C68 C63 117.95(18) . .
N2 C55 C54 122.14(19) . .
N2 C55 C56 119.85(19) . .
C54 C55 C56 118.01(18) . .
N1 C45 C46 121.4(2) . .
N1 C45 C50 120.99(19) . .
C46 C45 C50 117.63(18) . .
C11 C12 C13 117.42(18) . .
C11 C12 C7 123.13(18) . .
C13 C12 C7 119.45(18) . .
C56 C57 C52 121.71(19) . .
C56 C57 H57 119.1 . .
C52 C57 H57 119.1 . .
C11 C10 C9 117.04(19) . .
C11 C10 C14 122.46(18) . .
C9 C10 C14 120.49(18) . .
C57 C56 C55 121.20(19) . .
C57 C56 H56 119.4 . .
C55 C56 H56 119.4 . .
C63 C62 C67 119.79(19) . .
C63 C62 C51 123.81(18) . .
C67 C62 C51 116.38(19) . .
C23 C24 C25 117.08(19) . .
C23 C24 C28 120.27(18) . .
C25 C24 C28 122.64(18) . .
C26 C25 C24 123.79(19) . .
C26 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
C15 C20 C19 121.51(19) . .
C15 C20 O7 119.47(19) . .
C19 C20 O7 118.99(19) . .
O8 C15 C20 117.79(19) . .
O8 C15 C16 122.3(2) . .
C20 C15 C16 119.91(19) . .
C35 C21 C26 114.36(18) . .
C35 C21 C17 111.93(18) . .
C26 C21 C17 110.21(16) . .
C35 C21 H21 106.6 . .
C26 C21 H21 106.6 . .
C17 C21 H21 106.6 . .
C2 C3 C4 117.31(18) . .
C2 C3 C7 120.64(18) . .
C4 C3 C7 122.05(18) . .
C21 C35 C36 114.4(2) . .
C21 C35 H35A 108.7 . .
C36 C35 H35A 108.7 . .
C21 C35 H35B 108.7 . .
C36 C35 H35B 108.7 . .
H35A C35 H35B 107.6 . .
N1 C42 C41 113.4(2) . .
N1 C42 H42A 108.9 . .
C41 C42 H42A 108.9 . .
N1 C42 H42B 108.9 . .
C41 C42 H42B 108.9 . .
H42A C42 H42B 107.7 . .
O9 C16 C15 115.54(19) . .
O9 C16 C17 124.27(19) . .
C15 C16 C17 120.2(2) . .
C66 C67 C62 120.4(2) . .
C66 C67 H67 119.8 . .
C62 C67 H67 119.8 . .
C39 C38 C28 115.09(18) . .
C39 C38 H38A 108.5 . .
C28 C38 H38A 108.5 . .
C39 C38 H38B 108.5 . .
C28 C38 H38B 108.5 . .
H38A C38 H38B 107.5 . .
C31 C30 C29 112.4(2) . .
C31 C30 H30A 109.1 . .
C29 C30 H30A 109.1 . .
C31 C30 H30B 109.1 . .
C29 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
C65 C64 C63 120.9(2) . .
C65 C64 H64 119.6 . .
C63 C64 H64 119.6 . .
O10 C27 C22 121.02(19) . .
O10 C27 C26 117.98(18) . .
C22 C27 C26 120.98(19) . .
N1 C44 C43 112.8(2) . .
N1 C44 H44A 109.0 . .
C43 C44 H44A 109.0 . .
N1 C44 H44B 109.0 . .
C43 C44 H44B 109.0 . .
H44A C44 H44B 107.8 . .
C33 C32 C14 113.5(2) . .
C33 C32 H32A 108.9 . .
C14 C32 H32A 108.9 . .
C33 C32 H32B 108.9 . .
C14 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C7 C29 C30 113.34(19) . .
C7 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
C7 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
N2 C60 C61 114.4(2) . .
N2 C60 H60A 108.7 . .
C61 C60 H60A 108.7 . .
N2 C60 H60B 108.7 . .
C61 C60 H60B 108.7 . .
H60A C60 H60B 107.6 . .
C40 C39 C38 111.4(2) . .
C40 C39 H39A 109.3 . .
C38 C39 H39A 109.3 . .
C40 C39 H39B 109.3 . .
C38 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
C37 C36 C35 112.8(2) . .
C37 C36 H36A 109.0 . .
C35 C36 H36A 109.0 . .
C37 C36 H36B 109.0 . .
C35 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
N2 C58 C59 111.8(2) . .
N2 C58 H58A 109.3 . .
C59 C58 H58A 109.3 . .
N2 C58 H58B 109.3 . .
C59 C58 H58B 109.3 . .
H58A C58 H58B 107.9 . .
C65 C66 C67 119.9(2) . .
C65 C66 H66 120.0 . .
C67 C66 H66 120.0 . .
C66 C65 C64 120.2(2) . .
C66 C65 H65 119.9 . .
C64 C65 H65 119.9 . .
C34 C33 C32 111.7(2) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
C44 C43 H43A 109.5 . .
C44 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C44 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C42 C41 H41A 109.5 . .
C42 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C42 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
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 . .
C58 C59 H59A 109.5 . .
C58 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C58 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C72 C71 H71A 109.5 . .
C72 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C72 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
O17 C72 C71 114.9(9) . .
O17 C72 H72A 108.5 . .
C71 C72 H72A 108.5 . .
O17 C72 H72B 108.5 . .
C71 C72 H72B 108.5 . .
H72A C72 H72B 107.5 . .
C69 O16 C69A 31.2(5) . 2_655
C69 O16 C69 31.2(5) . 2_655
C69A O16 C69 0.0(5) 2_655 2_655
C69 O16 H16A 109.5 . .
C69A O16 H16A 127.8 2_655 .
C69 O16 H16A 127.8 2_655 .
C72 O17 H17 109.5 . .
C72A O17A H17A 109.5 . .
C70 C69 O16 116.2(9) . .
C70 C69 H69A 108.2 . .
O16 C69 H69A 108.2 . .
C70 C69 H69B 108.2 . .
O16 C69 H69B 108.2 . .
H69A C69 H69B 107.4 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
H70D C70A H70E 109.5 . .
H70D C70A H70F 109.5 . .
H70E C70A H70F 109.5 . .
C72A C71A H71D 109.5 . .
C72A C71A H71E 109.5 . .
H71D C71A H71E 109.5 . .
C72A C71A H71F 109.5 . .
H71D C71A H71F 109.5 . .
H71E C71A H71F 109.5 . .
C71A C72A O17A 117.4(15) . .
C71A C72A H72C 108.0 . .
O17A C72A H72C 108.0 . .
C71A C72A H72D 108.0 . .
O17A C72A H72D 108.0 . .
H72C C72A H72D 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O13 C47 1.370(2) .
O13 C53 1.371(2) .
O5 C8 1.368(2) .
O5 H5 0.8400 .
O4 C13 1.369(2) .
O4 H4 0.8400 .
O15 C68 1.259(3) .
O11 C22 1.377(3) .
O11 H11 0.8400 .
O2 C1 1.365(3) .
O2 H2 0.8400 .
O12 C23 1.372(2) .
O12 H12 0.8400 .
O1 C6 1.382(2) .
O1 H1 0.8414 .
O6 C9 1.387(2) .
O6 H6 0.8400 .
O3 C2 1.382(2) .
O3 H3 0.8485 .
O9 C16 1.372(3) .
O9 H9 0.8400 .
O10 C27 1.377(2) .
O10 H10 0.8400 .
C54 C53 1.369(3) .
C54 C55 1.416(3) .
C54 H54 0.9500 .
O7 C20 1.390(2) .
O7 H7 0.8400 .
C52 C51 1.392(3) .
C52 C53 1.418(3) .
C52 C57 1.418(3) .
O8 C15 1.370(3) .
O8 H8 0.8400 .
C28 C5 1.527(3) .
C28 C24 1.527(3) .
C28 C38 1.533(3) .
C28 H28 1.0000 .
O14 C68 1.248(3) .
C11 C12 1.383(3) .
C11 C10 1.396(3) .
C11 H11A 0.9500 .
C13 C12 1.393(3) .
C13 C8 1.394(3) .
C47 C46 1.377(3) .
C47 C48 1.407(3) .
N1 C45 1.355(3) .
N1 C42 1.457(3) .
N1 C44 1.476(3) .
C49 C50 1.359(3) .
C49 C48 1.417(3) .
C49 H49 0.9500 .
C19 C20 1.386(3) .
C19 C18 1.398(3) .
C19 C14 1.530(3) .
N2 C55 1.346(3) .
N2 C58 1.468(3) .
N2 C60 1.475(3) .
C6 C1 1.395(3) .
C6 C5 1.398(3) .
C14 C10 1.513(3) .
C14 C32 1.529(3) .
C14 H14 1.0000 .
C5 C4 1.390(3) .
C8 C9 1.384(3) .
C4 C3 1.390(3) .
C4 H4A 0.9500 .
C26 C25 1.381(3) .
C26 C27 1.397(3) .
C26 C21 1.531(3) .
C22 C27 1.387(3) .
C22 C23 1.394(3) .
C48 C51 1.410(3) .
C23 C24 1.396(3) .
C2 C3 1.386(3) .
C2 C1 1.390(3) .
C9 C10 1.397(3) .
C7 C29 1.521(3) .
C7 C3 1.526(3) .
C7 C12 1.530(3) .
C7 H7A 1.0000 .
C51 C62 1.492(3) .
C46 C45 1.411(3) .
C46 H46 0.9500 .
C17 C18 1.386(3) .
C17 C16 1.397(3) .
C17 C21 1.538(3) .
C18 H18 0.9500 .
C63 C62 1.395(3) .
C63 C64 1.400(3) .
C63 C68 1.514(3) .
C50 C45 1.432(3) .
C50 H50 0.9500 .
C55 C56 1.433(3) .
C57 C56 1.356(3) .
C57 H57 0.9500 .
C56 H56 0.9500 .
C62 C67 1.406(3) .
C24 C25 1.397(3) .
C25 H25 0.9500 .
C20 C15 1.384(3) .
C15 C16 1.394(3) .
C21 C35 1.515(3) .
C21 H21 1.0000 .
C35 C36 1.525(3) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C42 C41 1.517(4) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C67 C66 1.383(3) .
C67 H67 0.9500 .
C38 C39 1.526(3) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C30 C31 1.499(4) .
C30 C29 1.530(3) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C64 C65 1.386(4) .
C64 H64 0.9500 .
C44 C43 1.509(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C32 C33 1.513(3) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C60 C61 1.507(4) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C39 C40 1.518(3) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C36 C37 1.508(4) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C58 C59 1.517(4) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C66 C65 1.379(4) .
C66 H66 0.9500 .
C65 H65 0.9500 .
C33 C34 1.505(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C71 C72 1.483(15) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 O17 1.388(8) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
O16 C69 1.411(6) .
O16 C69A 1.411(6) 2_655
O16 C69 1.411(6) 2_655
O16 H16A 0.8399 .
O17 H17 0.8400 .
O17A C72A 1.403(18) .
O17A H17A 0.8400 .
C69 C70 1.387(18) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C70A H70D 0.9800 .
C70A H70E 0.9800 .
C70A H70F 0.9800 .
C71A C72A 1.40(2) .
C71A H71D 0.9800 .
C71A H71E 0.9800 .
C71A H71F 0.9800 .
C72A H72C 0.9900 .
C72A H72D 0.9900 .
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
C55 C54 C53 O13 179.14(17) .
C55 C54 C53 C52 -0.3(3) .
C47 O13 C53 C54 -178.66(17) .
C47 O13 C53 C52 0.8(3) .
C51 C52 C53 C54 179.35(19) .
C57 C52 C53 C54 -1.2(3) .
C51 C52 C53 O13 -0.1(3) .
C57 C52 C53 O13 179.38(17) .
C53 O13 C47 C46 177.69(17) .
C53 O13 C47 C48 -0.9(3) .
C20 C19 C14 C10 101.9(2) .
C18 C19 C14 C10 -76.8(2) .
C20 C19 C14 C32 -130.2(2) .
C18 C19 C14 C32 51.0(3) .
O1 C6 C5 C4 177.33(18) .
C1 C6 C5 C4 -1.3(3) .
O1 C6 C5 C28 -4.6(3) .
C1 C6 C5 C28 176.71(19) .
C24 C28 C5 C4 -75.1(2) .
C38 C28 C5 C4 51.5(2) .
C24 C28 C5 C6 106.9(2) .
C38 C28 C5 C6 -126.5(2) .
O4 C13 C8 O5 1.6(3) .
C12 C13 C8 O5 -177.47(17) .
O4 C13 C8 C9 -177.39(18) .
C12 C13 C8 C9 3.5(3) .
C6 C5 C4 C3 2.4(3) .
C28 C5 C4 C3 -175.71(18) .
O13 C47 C48 C51 0.2(3) .
C46 C47 C48 C51 -178.27(19) .
O13 C47 C48 C49 179.62(17) .
C46 C47 C48 C49 1.2(3) .
C50 C49 C48 C47 -1.4(3) .
C50 C49 C48 C51 178.0(2) .
O11 C22 C23 O12 2.1(3) .
C27 C22 C23 O12 179.40(18) .
O11 C22 C23 C24 -177.63(18) .
C27 C22 C23 C24 -0.3(3) .
O5 C8 C9 O6 -2.3(3) .
C13 C8 C9 O6 176.67(17) .
O5 C8 C9 C10 176.06(18) .
C13 C8 C9 C10 -5.0(3) .
C53 C52 C51 C48 -0.6(3) .
C57 C52 C51 C48 179.99(18) .
C53 C52 C51 C62 -174.94(18) .
C57 C52 C51 C62 5.6(3) .
C47 C48 C51 C52 0.5(3) .
C49 C48 C51 C52 -178.85(19) .
C47 C48 C51 C62 174.80(18) .
C49 C48 C51 C62 -4.6(3) .
O13 C47 C46 C45 -177.48(18) .
C48 C47 C46 C45 1.1(3) .
C16 C17 C18 C19 0.2(3) .
C21 C17 C18 C19 -178.36(19) .
C20 C19 C18 C17 2.5(3) .
C14 C19 C18 C17 -178.70(19) .
O3 C2 C1 O2 0.4(3) .
C3 C2 C1 O2 -178.9(2) .
O3 C2 C1 C6 -179.93(19) .
C3 C2 C1 C6 0.8(3) .
O1 C6 C1 O2 0.9(3) .
C5 C6 C1 O2 179.5(2) .
O1 C6 C1 C2 -178.80(19) .
C5 C6 C1 C2 -0.2(3) .
C48 C49 C50 C45 -0.6(3) .
C62 C63 C68 O14 -175.22(19) .
C64 C63 C68 O14 7.4(3) .
C62 C63 C68 O15 5.3(3) .
C64 C63 C68 O15 -172.06(19) .
C58 N2 C55 C54 0.9(3) .
C60 N2 C55 C54 172.9(2) .
C58 N2 C55 C56 -179.6(2) .
C60 N2 C55 C56 -7.6(3) .
C53 C54 C55 N2 -178.85(19) .
C53 C54 C55 C56 1.6(3) .
C42 N1 C45 C46 2.7(3) .
C44 N1 C45 C46 -173.9(2) .
C42 N1 C45 C50 -177.9(2) .
C44 N1 C45 C50 5.5(3) .
C47 C46 C45 N1 176.37(19) .
C47 C46 C45 C50 -3.0(3) .
C49 C50 C45 N1 -176.6(2) .
C49 C50 C45 C46 2.8(3) .
C10 C11 C12 C13 -0.4(3) .
C10 C11 C12 C7 178.51(18) .
O4 C13 C12 C11 -179.85(18) .
C8 C13 C12 C11 -0.8(3) .
O4 C13 C12 C7 1.2(3) .
C8 C13 C12 C7 -179.81(18) .
C29 C7 C12 C11 30.7(3) .
C3 C7 C12 C11 -96.5(2) .
C29 C7 C12 C13 -150.33(19) .
C3 C7 C12 C13 82.5(2) .
C51 C52 C57 C56 -179.2(2) .
C53 C52 C57 C56 1.4(3) .
C12 C11 C10 C9 -1.0(3) .
C12 C11 C10 C14 177.97(19) .
C8 C9 C10 C11 3.7(3) .
O6 C9 C10 C11 -178.14(18) .
C8 C9 C10 C14 -175.29(18) .
O6 C9 C10 C14 2.9(3) .
C32 C14 C10 C11 -32.0(3) .
C19 C14 C10 C11 96.7(2) .
C32 C14 C10 C9 146.9(2) .
C19 C14 C10 C9 -84.4(2) .
C52 C57 C56 C55 -0.1(3) .
N2 C55 C56 C57 179.0(2) .
C54 C55 C56 C57 -1.5(3) .
C64 C63 C62 C67 1.9(3) .
C68 C63 C62 C67 -175.49(18) .
C64 C63 C62 C51 -179.79(18) .
C68 C63 C62 C51 2.9(3) .
C52 C51 C62 C63 -99.9(2) .
C48 C51 C62 C63 85.9(2) .
C52 C51 C62 C67 78.5(2) .
C48 C51 C62 C67 -95.7(2) .
O12 C23 C24 C25 -179.01(18) .
C22 C23 C24 C25 0.7(3) .
O12 C23 C24 C28 -0.2(3) .
C22 C23 C24 C28 179.56(18) .
C5 C28 C24 C23 -79.6(2) .
C38 C28 C24 C23 154.57(18) .
C5 C28 C24 C25 99.2(2) .
C38 C28 C24 C25 -26.7(3) .
C27 C26 C25 C24 0.5(3) .
C21 C26 C25 C24 178.24(18) .
C23 C24 C25 C26 -0.8(3) .
C28 C24 C25 C26 -179.62(18) .
C18 C19 C20 C15 -4.2(3) .
C14 C19 C20 C15 177.0(2) .
C18 C19 C20 O7 174.02(18) .
C14 C19 C20 O7 -4.8(3) .
C19 C20 C15 O8 -178.4(2) .
O7 C20 C15 O8 3.3(3) .
C19 C20 C15 C16 3.3(3) .
O7 C20 C15 C16 -175.0(2) .
C25 C26 C21 C35 27.9(3) .
C27 C26 C21 C35 -154.4(2) .
C25 C26 C21 C17 -99.2(2) .
C27 C26 C21 C17 78.5(2) .
C18 C17 C21 C35 -52.8(3) .
C16 C17 C21 C35 128.7(2) .
C18 C17 C21 C26 75.7(2) .
C16 C17 C21 C26 -102.9(2) .
O3 C2 C3 C4 -179.14(18) .
C1 C2 C3 C4 0.1(3) .
O3 C2 C3 C7 1.5(3) .
C1 C2 C3 C7 -179.26(19) .
C5 C4 C3 C2 -1.8(3) .
C5 C4 C3 C7 177.62(18) .
C29 C7 C3 C2 126.1(2) .
C12 C7 C3 C2 -105.2(2) .
C29 C7 C3 C4 -53.3(3) .
C12 C7 C3 C4 75.5(2) .
C26 C21 C35 C36 61.3(3) .
C17 C21 C35 C36 -172.5(2) .
C45 N1 C42 C41 -83.3(3) .
C44 N1 C42 C41 93.5(2) .
O8 C15 C16 O9 1.6(3) .
C20 C15 C16 O9 179.89(19) .
O8 C15 C16 C17 -178.6(2) .
C20 C15 C16 C17 -0.4(3) .
C18 C17 C16 O9 178.4(2) .
C21 C17 C16 O9 -3.0(3) .
C18 C17 C16 C15 -1.3(3) .
C21 C17 C16 C15 177.26(19) .
C63 C62 C67 C66 -0.6(3) .
C51 C62 C67 C66 -179.1(2) .
C5 C28 C38 C39 57.4(2) .
C24 C28 C38 C39 -176.65(17) .
C62 C63 C64 C65 -1.1(3) .
C68 C63 C64 C65 176.4(2) .
O11 C22 C27 O10 -0.7(3) .
C23 C22 C27 O10 -178.03(18) .
O11 C22 C27 C26 177.32(18) .
C23 C22 C27 C26 0.0(3) .
C25 C26 C27 O10 178.02(18) .
C21 C26 C27 O10 0.2(3) .
C25 C26 C27 C22 -0.1(3) .
C21 C26 C27 C22 -177.93(18) .
C45 N1 C44 C43 -89.8(3) .
C42 N1 C44 C43 93.4(3) .
C10 C14 C32 C33 -164.5(2) .
C19 C14 C32 C33 67.4(3) .
C3 C7 C29 C30 -168.25(19) .
C12 C7 C29 C30 65.4(3) .
C31 C30 C29 C7 179.4(2) .
C55 N2 C60 C61 82.0(3) .
C58 N2 C60 C61 -105.7(2) .
C28 C38 C39 C40 -178.8(2) .
C21 C35 C36 C37 -178.8(2) .
C55 N2 C58 C59 83.3(3) .
C60 N2 C58 C59 -89.0(3) .
C62 C67 C66 C65 -1.5(4) .
C67 C66 C65 C64 2.3(4) .
C63 C64 C65 C66 -1.0(4) .
C14 C32 C33 C34 -174.6(2) .
C69A O16 C69 C70 -21(2) 2_655
C69 O16 C69 C70 -21(2) 2_655
