# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_MeP5A1-2
_database_code_depnum_ccdc_archive 'CCDC 1465200'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H50 O10, C10 H14 N4, C10 H4 I2, 2(C Cl4)'
_chemical_formula_sum            'C67 H68 Cl8 I2 N4 O10'
_chemical_formula_weight         1626.65

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6235(2)
_cell_length_b                   16.2250(4)
_cell_length_c                   18.6220(4)
_cell_angle_alpha                90.7497(18)
_cell_angle_beta                 103.7900(18)
_cell_angle_gamma                102.4114(17)
_cell_volume                     3609.24(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    19123
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      76.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    10.036
_shelx_estimated_absorpt_T_min   0.153
_shelx_estimated_absorpt_T_max   0.824
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, 2014
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1996
_diffrn_reflns_number            58888
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.919
_diffrn_reflns_theta_max         74.504
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14769
_reflns_number_gt                12372
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+5.2323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14769
_refine_ls_number_parameters     827
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.27700(3) 0.14372(2) 0.55368(2) 0.05561(11) Uani 1 1 d . . . . .
C46 C 0.3484(4) 0.2633(3) 0.5347(3) 0.0411(9) Uani 1 1 d . . . . .
C47 C 0.3913(4) 0.3336(3) 0.5243(2) 0.0375(9) Uani 1 1 d . . . . .
C48 C 0.4449(3) 0.4182(3) 0.5120(2) 0.0315(8) Uani 1 1 d . . . . .
C49 C 0.5285(3) 0.4686(3) 0.5689(2) 0.0340(8) Uani 1 1 d . . . . .
H49A H 0.5481 0.4471 0.6162 0.041 Uiso 1 1 calc R U . . .
C50 C 0.4179(3) 0.4519(3) 0.4427(2) 0.0339(8) Uani 1 1 d . . . . .
H1CA H 0.3616 0.4191 0.4034 0.041 Uiso 1 1 calc R U . . .
I2 I 0.20736(2) 0.34566(2) -0.08366(2) 0.03973(9) Uani 1 1 d . . . . .
C51 C 0.1321(4) 0.2315(3) -0.0570(3) 0.0383(9) Uani 1 1 d . . . . .
C52 C 0.0921(4) 0.1631(3) -0.0408(2) 0.0355(8) Uani 1 1 d . . . . .
C53 C 0.0451(4) 0.0805(3) -0.0205(2) 0.0326(8) Uani 1 1 d . . . . .
C54 C 0.1111(3) 0.0386(3) 0.0306(2) 0.0336(8) Uani 1 1 d . . . . .
H2CA H 0.1873 0.0650 0.0517 0.040 Uiso 1 1 calc R U . . .
C55 C -0.0673(3) 0.0411(3) -0.0510(2) 0.0330(8) Uani 1 1 d . . . . .
H3CA H -0.1136 0.0688 -0.0857 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.07378(17) 0.81004(13) 0.21366(13) 0.0955(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1538(2) 0.89545(13) 0.35953(16) 0.1006(7) Uani 1 1 d . . . . .
Cl3 Cl 0.30694(14) 0.88861(11) 0.26972(11) 0.0760(4) Uani 1 1 d . . . . .
Cl4 Cl 0.20973(15) 0.73828(11) 0.33117(10) 0.0725(4) Uani 1 1 d . . . . .
C66 C 0.1850(5) 0.8326(4) 0.2931(4) 0.0638(15) Uani 1 1 d . . . . .
Cl5 Cl 0.37898(12) 0.72004(10) 0.14365(8) 0.0643(4) Uani 1 1 d . . . . .
Cl6 Cl 0.50505(11) 0.69931(9) 0.28953(7) 0.0538(3) Uani 1 1 d . . . . .
Cl7 Cl 0.31690(11) 0.56798(10) 0.21728(11) 0.0696(4) Uani 1 1 d . . . . .
Cl8 Cl 0.51902(10) 0.59858(8) 0.16546(7) 0.0510(3) Uani 1 1 d . . . . .
C67 C 0.4295(4) 0.6464(3) 0.2035(3) 0.0443(10) Uani 1 1 d . . . . .
O1 O 0.4060(2) 0.28558(19) 0.19655(17) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.6169(3) 0.1829(3) 0.4638(2) 0.0545(9) Uani 1 1 d D . . . .
O3 O 0.5138(2) -0.0015(2) 0.23341(17) 0.0379(6) Uani 1 1 d . . . . .
O4 O 0.5040(2) 0.17040(19) -0.02135(17) 0.0372(6) Uani 1 1 d . . . . .
O5 O 0.8185(2) 0.0095(2) 0.12168(17) 0.0380(6) Uani 1 1 d . . . . .
O6 O 0.9670(3) 0.3299(2) 0.03436(18) 0.0443(7) Uani 1 1 d . . . . .
O7 O 1.1745(3) 0.2035(2) 0.27934(18) 0.0411(7) Uani 1 1 d . . . . .
O8 O 1.0673(3) 0.5169(2) 0.27576(19) 0.0452(7) Uani 1 1 d . . . . .
O9 O 1.0426(2) 0.3176(2) 0.4995(2) 0.0464(8) Uani 1 1 d . . . . .
O10 O 0.7229(3) 0.4886(3) 0.3617(2) 0.0560(9) Uani 1 1 d . . . . .
C1 C 0.4445(3) 0.1764(3) 0.2727(2) 0.0330(8) Uani 1 1 d . . . . .
C2 C 0.4583(3) 0.2633(3) 0.2641(2) 0.0328(8) Uani 1 1 d . . . . .
C3 C 0.5240(3) 0.3215(3) 0.3221(3) 0.0371(9) Uani 1 1 d . . . . .
H3 H 0.5324 0.3803 0.3157 0.045 Uiso 1 1 calc R U . . .
C4 C 0.5775(3) 0.2948(3) 0.3892(3) 0.0394(10) Uani 1 1 d . . . . .
C5 C 0.5620(3) 0.2079(3) 0.3979(3) 0.0410(10) Uani 1 1 d . . . . .
C6 C 0.4957(3) 0.1500(3) 0.3400(2) 0.0370(9) Uani 1 1 d . . . . .
H6A H 0.4856 0.0912 0.3469 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3751(3) 0.1131(2) 0.2090(2) 0.0328(8) Uani 1 1 d . . . . .
H7R H 0.3466 0.0589 0.2290 0.039 Uiso 1 1 calc R U . . .
H7S H 0.3099 0.1347 0.1823 0.039 Uiso 1 1 calc R U . . .
C8 C 0.4435(3) 0.0982(2) 0.1555(2) 0.0297(7) Uani 1 1 d . . . . .
C9 C 0.5156(3) 0.0421(2) 0.1708(2) 0.0295(7) Uani 1 1 d . . . . .
C10 C 0.5845(3) 0.0336(2) 0.1244(2) 0.0289(7) Uani 1 1 d . . . . .
H10P H 0.6336 -0.0039 0.1362 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5838(3) 0.0784(2) 0.0612(2) 0.0280(7) Uani 1 1 d . . . . .
C12 C 0.5072(3) 0.1302(2) 0.0437(2) 0.0282(7) Uani 1 1 d . . . . .
C13 C 0.4398(3) 0.1403(2) 0.0912(2) 0.0307(8) Uani 1 1 d . . . . .
H13Q H 0.3899 0.1772 0.0790 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6644(3) 0.0705(2) 0.0137(2) 0.0292(7) Uani 1 1 d . . . . .
H14N H 0.6663 0.0102 0.0072 0.035 Uiso 1 1 calc R U . . .
H14O H 0.6367 0.0902 -0.0359 0.035 Uiso 1 1 calc R U . . .
C15 C 0.7824(3) 0.1214(2) 0.0476(2) 0.0279(7) Uani 1 1 d . . . . .
C16 C 0.8575(3) 0.0899(3) 0.1015(2) 0.0308(7) Uani 1 1 d . . . . .
C17 C 0.9657(3) 0.1372(3) 0.1305(2) 0.0322(8) Uani 1 1 d . . . . .
H17L H 1.0160 0.1146 0.1670 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0016(3) 0.2172(3) 0.1071(2) 0.0321(8) Uani 1 1 d . . . . .
C19 C 0.9266(3) 0.2500(3) 0.0533(2) 0.0339(8) Uani 1 1 d . . . . .
C20 C 0.8184(3) 0.2018(3) 0.0237(2) 0.0311(8) Uani 1 1 d . . . . .
H20M H 0.7682 0.2240 -0.0133 0.037 Uiso 1 1 calc R U . . .
C21 C 1.1191(3) 0.2687(3) 0.1407(2) 0.0374(9) Uani 1 1 d . . . . .
H21J H 1.1425 0.3091 0.1050 0.045 Uiso 1 1 calc R U . . .
H21K H 1.1717 0.2306 0.1508 0.045 Uiso 1 1 calc R U . . .
C22 C 1.1242(3) 0.3170(3) 0.2123(2) 0.0309(8) Uani 1 1 d . . . . .
C23 C 1.1502(3) 0.2823(3) 0.2808(2) 0.0301(7) Uani 1 1 d . . . . .
C24 C 1.1489(3) 0.3262(3) 0.3453(2) 0.0306(8) Uani 1 1 d . . . . .
H24H H 1.1682 0.3024 0.3917 0.037 Uiso 1 1 calc R U . . .
C25 C 1.1198(3) 0.4041(3) 0.3428(2) 0.0304(8) Uani 1 1 d . . . . .
C26 C 1.0944(3) 0.4390(3) 0.2744(2) 0.0326(8) Uani 1 1 d . . . . .
C27 C 1.0970(3) 0.3953(3) 0.2102(2) 0.0326(8) Uani 1 1 d . . . . .
H27I H 1.0796 0.4197 0.1640 0.039 Uiso 1 1 calc R U . . .
C28 C 1.1124(3) 0.4487(3) 0.4131(2) 0.0378(9) Uani 1 1 d . . . . .
H28F H 1.1649 0.4324 0.4562 0.045 Uiso 1 1 calc R U . . .
H28G H 1.1352 0.5106 0.4103 0.045 Uiso 1 1 calc R U . . .
C29 C 0.9945(3) 0.4262(3) 0.4244(2) 0.0349(9) Uani 1 1 d . . . . .
C30 C 0.9623(3) 0.3606(3) 0.4674(2) 0.0372(9) Uani 1 1 d . . . . .
C31 C 0.8529(3) 0.3397(3) 0.4762(2) 0.0386(9) Uani 1 1 d . . . . .
H31D H 0.8327 0.2953 0.5065 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7731(3) 0.3834(3) 0.4408(2) 0.0392(10) Uani 1 1 d . . . . .
C33 C 0.8050(3) 0.4485(3) 0.3979(3) 0.0414(10) Uani 1 1 d . . . . .
C34 C 0.9151(3) 0.4705(3) 0.3900(3) 0.0401(9) Uani 1 1 d . . . . .
H34E H 0.9358 0.5160 0.3609 0.048 Uiso 1 1 calc R U . . .
C35 C 0.6546(3) 0.3588(3) 0.4496(3) 0.0431(10) Uani 1 1 d . . . . .
H35B H 0.6241 0.4102 0.4492 0.052 Uiso 1 1 calc R U . . .
H35C H 0.6558 0.3348 0.4983 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4086(4) 0.3732(3) 0.1875(3) 0.0483(11) Uani 1 1 d . . . . .
H36T H 0.3725 0.3944 0.2227 0.072 Uiso 1 1 calc R U . . .
H36U H 0.3687 0.3804 0.1369 0.072 Uiso 1 1 calc R U . . .
H36V H 0.4865 0.4049 0.1969 0.072 Uiso 1 1 calc R U . . .
C37 C 0.5687(8) 0.0994(6) 0.4860(6) 0.063(2) Uiso 0.656(12) 1 d . . P A 1
H37A H 0.4873 0.0916 0.4763 0.095 Uiso 0.656(12) 1 calc R U P A 1
H37B H 0.6002 0.0956 0.5389 0.095 Uiso 0.656(12) 1 calc R U P A 1
H37C H 0.5865 0.0553 0.4574 0.095 Uiso 0.656(12) 1 calc R U P A 1
C37' C 0.5496(15) 0.1383(14) 0.5082(10) 0.079(6) Uiso 0.344(12) 1 d D . P A 2
H37D H 0.4826 0.1611 0.5037 0.118 Uiso 0.344(12) 1 calc R U P A 2
H37E H 0.5923 0.1449 0.5601 0.118 Uiso 0.344(12) 1 calc R U P A 2
H37F H 0.5274 0.0782 0.4914 0.118 Uiso 0.344(12) 1 calc R U P A 2
C38 C 0.5786(6) -0.0638(5) 0.2455(4) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.5525 -0.1064 0.2036 0.110 Uiso 1 1 calc R U . . .
H38B H 0.5706 -0.0910 0.2912 0.110 Uiso 1 1 calc R U . . .
H38C H 0.6575 -0.0370 0.2501 0.110 Uiso 1 1 calc R U . . .
C39 C 0.4046(4) 0.1990(4) -0.0516(3) 0.0506(12) Uani 1 1 d . . . . .
H39A H 0.3391 0.1530 -0.0536 0.076 Uiso 1 1 calc R U . . .
H39B H 0.4045 0.2167 -0.1017 0.076 Uiso 1 1 calc R U . . .
H39C H 0.4016 0.2470 -0.0202 0.076 Uiso 1 1 calc R U . . .
C40 C 0.8881(4) -0.0213(4) 0.1820(3) 0.0503(12) Uani 1 1 d . . . . .
H40A H 0.9043 0.0173 0.2261 0.075 Uiso 1 1 calc R U . . .
H40B H 0.9583 -0.0248 0.1696 0.075 Uiso 1 1 calc R U . . .
H40C H 0.8497 -0.0776 0.1919 0.075 Uiso 1 1 calc R U . . .
C41 C 0.8997(5) 0.3611(4) -0.0262(3) 0.0604(15) Uani 1 1 d . . . . .
H41A H 0.8815 0.3214 -0.0698 0.091 Uiso 1 1 calc R U . . .
H41B H 0.9404 0.4162 -0.0369 0.091 Uiso 1 1 calc R U . . .
H41C H 0.8304 0.3674 -0.0139 0.091 Uiso 1 1 calc R U . . .
C42 C 1.2252(4) 0.1754(3) 0.3476(3) 0.0474(11) Uani 1 1 d . . . . .
H42A H 1.2947 0.2165 0.3708 0.071 Uiso 1 1 calc R U . . .
H42B H 1.2422 0.1204 0.3392 0.071 Uiso 1 1 calc R U . . .
H42C H 1.1741 0.1698 0.3804 0.071 Uiso 1 1 calc R U . . .
C43 C 1.0191(5) 0.5466(4) 0.2067(3) 0.0551(12) Uani 1 1 d . . . . .
H43A H 1.0727 0.5541 0.1757 0.083 Uiso 1 1 calc R U . . .
H43B H 1.0004 0.6008 0.2154 0.083 Uiso 1 1 calc R U . . .
H43C H 0.9510 0.5052 0.1816 0.083 Uiso 1 1 calc R U . . .
C44 C 1.0139(5) 0.2563(4) 0.5490(4) 0.0711(18) Uani 1 1 d . . . . .
H44A H 0.9876 0.2821 0.5874 0.107 Uiso 1 1 calc R U . . .
H44B H 1.0798 0.2347 0.5723 0.107 Uiso 1 1 calc R U . . .
H44C H 0.9544 0.2096 0.5217 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7562(5) 0.5743(4) 0.3498(3) 0.0599(15) Uani 1 1 d . . . . .
H45A H 0.6899 0.5982 0.3343 0.090 Uiso 1 1 calc R U . . .
H45B H 0.7974 0.5801 0.3110 0.090 Uiso 1 1 calc R U . . .
H46C H 0.8045 0.6047 0.3958 0.090 Uiso 1 1 calc R U . . .
N1 N 0.8367(7) 0.0190(5) 0.4289(5) 0.061(2) Uiso 0.656(12) 1 d D . P A 1
N2 N 0.8412(5) 0.1340(3) 0.3609(3) 0.0752(17) Uani 1 1 d D . . . .
C56 C 0.7921(7) 0.0800(5) 0.4026(5) 0.060(2) Uiso 0.656(12) 1 d D . P A 1
H56 H 0.7242 0.0866 0.4131 0.073 Uiso 0.656(12) 1 calc R U P A 1
C57 C 0.9326(8) 0.0331(7) 0.4036(7) 0.079(3) Uiso 0.656(12) 1 d D . P A 1
H57 H 0.9873 -0.0002 0.4122 0.094 Uiso 0.656(12) 1 calc R U P A 1
C58 C 0.9350(8) 0.1026(7) 0.3644(7) 0.086(4) Uiso 0.656(12) 1 d D . P A 1
H58 H 0.9938 0.1267 0.3422 0.104 Uiso 0.656(12) 1 calc R U P A 1
N1A N 0.8102(11) 0.0102(8) 0.3987(9) 0.044(3) Uiso 0.344(12) 1 d . . P A 2
N3 N 0.6778(4) 0.4958(2) 0.1120(3) 0.0534(10) Uani 1 1 d D . . . .
N4 N 0.6759(3) 0.3655(2) 0.1436(3) 0.0481(9) Uani 1 1 d D . . . .
C63 C 0.6996(5) 0.4473(3) 0.1652(3) 0.0516(12) Uani 1 1 d D . . . .
H63 H 0.7301 0.4681 0.2155 0.062 Uiso 1 1 calc R U . . .
C64 C 0.6341(6) 0.4411(3) 0.0498(3) 0.0642(15) Uani 1 1 d D . . . .
H64 H 0.6082 0.4574 0.0011 0.077 Uiso 1 1 calc R U . . .
C65 C 0.6336(5) 0.3607(3) 0.0682(3) 0.0608(14) Uani 1 1 d D . . . .
H65 H 0.6091 0.3111 0.0356 0.073 Uiso 1 1 calc R U . . .
C56A C 0.7574(11) 0.0650(8) 0.3628(7) 0.034(3) Uiso 0.344(12) 1 d . . P A 2
H56A H 0.6791 0.0583 0.3429 0.041 Uiso 0.344(12) 1 calc R U P A 2
C57A C 0.9211(14) 0.0529(11) 0.4236(10) 0.051(4) Uiso 0.344(12) 1 d . . P A 2
H57A H 0.9768 0.0264 0.4508 0.061 Uiso 0.344(12) 1 calc R U P A 2
C58A C 0.9450(8) 0.1335(12) 0.4071(8) 0.058(4) Uiso 0.344(12) 1 d D . P A 2
H58A H 1.0116 0.1766 0.4221 0.070 Uiso 0.344(12) 1 calc R U P A 2
C59 C 0.8114(8) 0.2089(4) 0.3238(4) 0.084(2) Uani 1 1 d . . . . .
H59A H 0.7323 0.2087 0.3220 0.101 Uiso 1 1 calc R U . . .
H59B H 0.8589 0.2610 0.3527 0.101 Uiso 1 1 calc R U . . .
C60 C 0.8269(6) 0.2088(5) 0.2496(4) 0.0748(19) Uani 1 1 d . . . . .
H60A H 0.7733 0.1596 0.2198 0.090 Uiso 1 1 calc R U . . .
H60B H 0.9034 0.2017 0.2515 0.090 Uiso 1 1 calc R U . . .
C61 C 0.8103(5) 0.2891(5) 0.2111(4) 0.0656(15) Uani 1 1 d . . . . .
H61A H 0.8541 0.3389 0.2448 0.079 Uiso 1 1 calc R U . . .
H61B H 0.8398 0.2909 0.1663 0.079 Uiso 1 1 calc R U . . .
C62 C 0.6931(4) 0.2949(4) 0.1896(4) 0.0638(16) Uani 1 1 d . . . . .
H62A H 0.6668 0.3017 0.2349 0.077 Uiso 1 1 calc R U . . .
H62B H 0.6475 0.2415 0.1621 0.077 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C46 2.029(5) . ?
C46 C47 1.194(7) . ?
C47 C48 1.440(6) . ?
C48 C50 1.404(6) . ?
C48 C49 1.406(6) . ?
C49 C50 1.367(6) 2_666 ?
C49 H49A 0.9500 . ?
C50 C49 1.367(6) 2_666 ?
C50 H1CA 0.9500 . ?
I2 C51 2.017(4) . ?
C51 C52 1.192(6) . ?
C52 C53 1.439(6) . ?
C53 C54 1.394(6) . ?
C53 C55 1.401(6) . ?
C54 C55 1.387(6) 2 ?
C54 H2CA 0.9500 . ?
C55 C54 1.387(6) 2 ?
C55 H3CA 0.9500 . ?
Cl1 C66 1.752(7) . ?
Cl2 C66 1.760(7) . ?
Cl3 C66 1.764(6) . ?
Cl4 C66 1.753(6) . ?
Cl5 C67 1.761(5) . ?
Cl6 C67 1.759(5) . ?
Cl7 C67 1.763(5) . ?
Cl8 C67 1.769(5) . ?
O1 C2 1.367(5) . ?
O1 C36 1.427(6) . ?
O2 C5 1.371(6) . ?
O2 C37' 1.4196(10) . ?
O2 C37 1.468(11) . ?
O3 C9 1.374(5) . ?
O3 C38 1.419(6) . ?
O4 C12 1.380(5) . ?
O4 C39 1.424(5) . ?
O5 C16 1.382(5) . ?
O5 C40 1.419(5) . ?
O6 C19 1.370(5) . ?
O6 C41 1.412(6) . ?
O7 C23 1.380(5) . ?
O7 C42 1.410(6) . ?
O8 C26 1.381(5) . ?
O8 C43 1.422(6) . ?
O9 C30 1.378(5) . ?
O9 C44 1.414(8) . ?
O10 C33 1.386(5) . ?
O10 C45 1.401(8) . ?
C1 C6 1.384(6) . ?
C1 C2 1.400(6) . ?
C1 C7 1.522(5) . ?
C2 C3 1.398(6) . ?
C3 C4 1.393(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(7) . ?
C4 C35 1.518(6) . ?
C5 C6 1.396(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.513(5) . ?
C7 H7R 0.9900 . ?
C7 H7S 0.9900 . ?
C8 C13 1.382(6) . ?
C8 C9 1.406(5) . ?
C9 C10 1.389(6) . ?
C10 C11 1.390(6) . ?
C10 H10P 0.9500 . ?
C11 C12 1.396(5) . ?
C11 C14 1.523(5) . ?
C12 C13 1.397(6) . ?
C13 H13Q 0.9500 . ?
C14 C15 1.519(5) . ?
C14 H14N 0.9900 . ?
C14 H14O 0.9900 . ?
C15 C16 1.392(5) . ?
C15 C20 1.401(6) . ?
C16 C17 1.391(5) . ?
C17 C18 1.391(6) . ?
C17 H17L 0.9500 . ?
C18 C19 1.400(6) . ?
C18 C21 1.517(5) . ?
C19 C20 1.397(5) . ?
C20 H20M 0.9500 . ?
C21 C22 1.519(5) . ?
C21 H21J 0.9900 . ?
C21 H21K 0.9900 . ?
C22 C27 1.384(6) . ?
C22 C23 1.395(6) . ?
C23 C24 1.394(5) . ?
C24 C25 1.390(6) . ?
C24 H24H 0.9500 . ?
C25 C26 1.395(6) . ?
C25 C28 1.521(5) . ?
C26 C27 1.391(6) . ?
C27 H27I 0.9500 . ?
C28 C29 1.520(5) . ?
C28 H28F 0.9900 . ?
C28 H28G 0.9900 . ?
C29 C30 1.389(7) . ?
C29 C34 1.395(6) . ?
C30 C31 1.399(6) . ?
C31 C32 1.399(6) . ?
C31 H31D 0.9500 . ?
C32 C33 1.381(8) . ?
C32 C35 1.512(6) . ?
C33 C34 1.401(6) . ?
C34 H34E 0.9500 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C36 H36T 0.9800 . ?
C36 H36U 0.9800 . ?
C36 H36V 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H46C 0.9800 . ?
N1 C56 1.288(6) . ?
N1 C57 1.376(7) . ?
N2 C56 1.330(6) . ?
N2 C56A 1.373(13) . ?
N2 C58 1.373(7) . ?
N2 C58A 1.3871(10) . ?
N2 C59 1.480(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.351(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
N1A C56A 1.319(18) . ?
N1A C57A 1.39(2) . ?
N3 C63 1.288(6) . ?
N3 C64 1.376(7) . ?
N4 C63 1.330(6) . ?
N4 C65 1.373(7) . ?
N4 C62 1.463(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.351(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C56A H56A 0.9500 . ?
C57A C58A 1.33(2) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59 C60 1.440(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.525(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.462(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 C46 I1 179.3(5) . . ?
C46 C47 C48 179.0(5) . . ?
C50 C48 C49 118.0(4) . . ?
C50 C48 C47 121.2(4) . . ?
C49 C48 C47 120.7(4) . . ?
C50 C49 C48 121.2(4) 2_666 . ?
C50 C49 H49A 119.4 2_666 . ?
C48 C49 H49A 119.4 . . ?
C49 C50 C48 120.8(4) 2_666 . ?
C49 C50 H1CA 119.6 2_666 . ?
C48 C50 H1CA 119.6 . . ?
C52 C51 I2 177.1(4) . . ?
C51 C52 C53 179.3(6) . . ?
C54 C53 C55 118.9(4) . . ?
C54 C53 C52 120.2(4) . . ?
C55 C53 C52 120.9(4) . . ?
C55 C54 C53 121.1(4) 2 . ?
C55 C54 H2CA 119.4 2 . ?
C53 C54 H2CA 119.4 . . ?
C54 C55 C53 120.0(4) 2 . ?
C54 C55 H3CA 120.0 2 . ?
C53 C55 H3CA 120.0 . . ?
Cl1 C66 Cl4 109.8(4) . . ?
Cl1 C66 Cl2 110.3(4) . . ?
Cl4 C66 Cl2 109.2(4) . . ?
Cl1 C66 Cl3 109.7(4) . . ?
Cl4 C66 Cl3 109.2(3) . . ?
Cl2 C66 Cl3 108.5(4) . . ?
Cl6 C67 Cl5 109.1(3) . . ?
Cl6 C67 Cl7 108.9(3) . . ?
Cl5 C67 Cl7 110.2(3) . . ?
Cl6 C67 Cl8 109.1(2) . . ?
Cl5 C67 Cl8 109.9(3) . . ?
Cl7 C67 Cl8 109.6(3) . . ?
C2 O1 C36 117.8(3) . . ?
C5 O2 C37' 116.9(9) . . ?
C5 O2 C37 117.1(5) . . ?
C9 O3 C38 116.5(4) . . ?
C12 O4 C39 116.0(3) . . ?
C16 O5 C40 117.7(4) . . ?
C19 O6 C41 117.4(3) . . ?
C23 O7 C42 117.0(3) . . ?
C26 O8 C43 117.4(4) . . ?
C30 O9 C44 117.1(4) . . ?
C33 O10 C45 117.5(4) . . ?
C6 C1 C2 118.5(4) . . ?
C6 C1 C7 121.4(4) . . ?
C2 C1 C7 120.2(4) . . ?
O1 C2 C3 124.0(4) . . ?
O1 C2 C1 115.8(3) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C35 120.4(4) . . ?
C5 C4 C35 121.2(4) . . ?
O2 C5 C6 122.3(5) . . ?
O2 C5 C4 117.4(4) . . ?
C6 C5 C4 120.3(4) . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C8 C7 C1 111.4(3) . . ?
C8 C7 H7R 109.4 . . ?
C1 C7 H7R 109.4 . . ?
C8 C7 H7S 109.4 . . ?
C1 C7 H7S 109.4 . . ?
H7R C7 H7S 108.0 . . ?
C13 C8 C9 117.6(4) . . ?
C13 C8 C7 121.7(3) . . ?
C9 C8 C7 120.7(4) . . ?
O3 C9 C10 123.4(3) . . ?
O3 C9 C8 116.3(3) . . ?
C10 C9 C8 120.4(4) . . ?
C9 C10 C11 121.9(3) . . ?
C9 C10 H10P 119.1 . . ?
C11 C10 H10P 119.1 . . ?
C10 C11 C12 117.7(3) . . ?
C10 C11 C14 120.3(3) . . ?
C12 C11 C14 122.0(4) . . ?
O4 C12 C11 116.5(3) . . ?
O4 C12 C13 123.0(3) . . ?
C11 C12 C13 120.4(4) . . ?
C8 C13 C12 121.9(4) . . ?
C8 C13 H13Q 119.1 . . ?
C12 C13 H13Q 119.1 . . ?
C15 C14 C11 112.5(3) . . ?
C15 C14 H14N 109.1 . . ?
C11 C14 H14N 109.1 . . ?
C15 C14 H14O 109.1 . . ?
C11 C14 H14O 109.1 . . ?
H14N C14 H14O 107.8 . . ?
C16 C15 C20 118.4(3) . . ?
C16 C15 C14 121.7(4) . . ?
C20 C15 C14 119.9(3) . . ?
O5 C16 C17 123.5(4) . . ?
O5 C16 C15 116.0(3) . . ?
C17 C16 C15 120.5(4) . . ?
C16 C17 C18 121.2(4) . . ?
C16 C17 H17L 119.4 . . ?
C18 C17 H17L 119.4 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 C21 120.4(4) . . ?
C19 C18 C21 120.7(4) . . ?
O6 C19 C20 124.7(4) . . ?
O6 C19 C18 115.6(4) . . ?
C20 C19 C18 119.7(4) . . ?
C19 C20 C15 121.3(4) . . ?
C19 C20 H20M 119.4 . . ?
C15 C20 H20M 119.4 . . ?
C18 C21 C22 110.9(3) . . ?
C18 C21 H21J 109.5 . . ?
C22 C21 H21J 109.5 . . ?
C18 C21 H21K 109.5 . . ?
C22 C21 H21K 109.5 . . ?
H21J C21 H21K 108.1 . . ?
C27 C22 C23 118.5(4) . . ?
C27 C22 C21 119.9(4) . . ?
C23 C22 C21 121.4(4) . . ?
O7 C23 C24 123.6(4) . . ?
O7 C23 C22 116.0(3) . . ?
C24 C23 C22 120.3(4) . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24H 119.6 . . ?
C23 C24 H24H 119.6 . . ?
C24 C25 C26 118.7(4) . . ?
C24 C25 C28 120.1(4) . . ?
C26 C25 C28 121.1(4) . . ?
O8 C26 C27 124.1(4) . . ?
O8 C26 C25 115.8(4) . . ?
C27 C26 C25 120.1(4) . . ?
C22 C27 C26 121.4(4) . . ?
C22 C27 H27I 119.3 . . ?
C26 C27 H27I 119.3 . . ?
C29 C28 C25 111.6(3) . . ?
C29 C28 H28F 109.3 . . ?
C25 C28 H28F 109.3 . . ?
C29 C28 H28G 109.3 . . ?
C25 C28 H28G 109.3 . . ?
H28F C28 H28G 108.0 . . ?
C30 C29 C34 118.4(4) . . ?
C30 C29 C28 121.4(4) . . ?
C34 C29 C28 120.2(4) . . ?
O9 C30 C29 116.8(4) . . ?
O9 C30 C31 122.5(5) . . ?
C29 C30 C31 120.7(4) . . ?
C32 C31 C30 120.7(5) . . ?
C32 C31 H31D 119.7 . . ?
C30 C31 H31D 119.7 . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 C35 121.4(4) . . ?
C31 C32 C35 120.0(5) . . ?
C32 C33 O10 117.0(4) . . ?
C32 C33 C34 120.8(4) . . ?
O10 C33 C34 122.1(5) . . ?
C29 C34 C33 120.7(5) . . ?
C29 C34 H34E 119.6 . . ?
C33 C34 H34E 119.6 . . ?
C32 C35 C4 113.2(3) . . ?
C32 C35 H35B 108.9 . . ?
C4 C35 H35B 108.9 . . ?
C32 C35 H35C 108.9 . . ?
C4 C35 H35C 108.9 . . ?
H35B C35 H35C 107.8 . . ?
O1 C36 H36T 109.5 . . ?
O1 C36 H36U 109.5 . . ?
H36T C36 H36U 109.5 . . ?
O1 C36 H36V 109.5 . . ?
H36T C36 H36V 109.5 . . ?
H36U C36 H36V 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O2 C37' H37D 109.5 . . ?
O2 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
O2 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H46C 109.5 . . ?
H45A C45 H46C 109.5 . . ?
H45B C45 H46C 109.5 . . ?
C56 N1 C57 102.0(7) . . ?
C56 N2 C58 99.0(7) . . ?
C56A N2 C58A 115.4(10) . . ?
C56 N2 C59 132.5(7) . . ?
C56A N2 C59 118.9(8) . . ?
C58 N2 C59 128.5(6) . . ?
C58A N2 C59 124.4(9) . . ?
N1 C56 N2 120.0(7) . . ?
N1 C56 H56 120.0 . . ?
N2 C56 H56 120.0 . . ?
C58 C57 N1 107.7(8) . . ?
C58 C57 H57 126.1 . . ?
N1 C57 H57 126.1 . . ?
C57 C58 N2 111.2(8) . . ?
C57 C58 H58 124.4 . . ?
N2 C58 H58 124.4 . . ?
C56A N1A C57A 105.8(12) . . ?
C63 N3 C64 104.2(4) . . ?
C63 N4 C65 105.7(4) . . ?
C63 N4 C62 127.7(5) . . ?
C65 N4 C62 126.6(5) . . ?
N3 C63 N4 114.2(5) . . ?
N3 C63 H63 122.9 . . ?
N4 C63 H63 122.9 . . ?
C65 C64 N3 110.1(5) . . ?
C65 C64 H64 125.0 . . ?
N3 C64 H64 125.0 . . ?
C64 C65 N4 105.8(4) . . ?
C64 C65 H65 127.1 . . ?
N4 C65 H65 127.1 . . ?
N1A C56A N2 104.2(11) . . ?
N1A C56A H56A 127.9 . . ?
N2 C56A H56A 127.9 . . ?
C58A C57A N1A 116.1(14) . . ?
C58A C57A H57A 121.9 . . ?
N1A C57A H57A 121.9 . . ?
C57A C58A N2 97.0(12) . . ?
C57A C58A H58A 131.5 . . ?
N2 C58A H58A 131.5 . . ?
C60 C59 N2 110.8(6) . . ?
C60 C59 H59A 109.5 . . ?
N2 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
N2 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 C61 113.6(6) . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 113.0(6) . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C61 C62 N4 112.7(5) . . ?
C61 C62 H62A 109.0 . . ?
N4 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
N4 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 C48 C49 C50 0.0(6) . . . 2_666 ?
C47 C48 C49 C50 178.1(4) . . . 2_666 ?
C49 C48 C50 C49 0.0(6) . . . 2_666 ?
C47 C48 C50 C49 -178.1(4) . . . 2_666 ?
C55 C53 C54 C55 0.3(6) . . . 2 ?
C52 C53 C54 C55 179.9(4) . . . 2 ?
C54 C53 C55 C54 -0.3(6) . . . 2 ?
C52 C53 C55 C54 -179.8(4) . . . 2 ?
C36 O1 C2 C3 -7.1(6) . . . . ?
C36 O1 C2 C1 174.0(4) . . . . ?
C6 C1 C2 O1 179.9(3) . . . . ?
C7 C1 C2 O1 0.3(5) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C7 C1 C2 C3 -178.6(3) . . . . ?
O1 C2 C3 C4 -178.4(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C35 175.9(4) . . . . ?
C37' O2 C5 C6 -65.3(13) . . . . ?
C37 O2 C5 C6 -26.5(7) . . . . ?
C37' O2 C5 C4 116.7(12) . . . . ?
C37 O2 C5 C4 155.5(6) . . . . ?
C3 C4 C5 O2 178.9(4) . . . . ?
C35 C4 C5 O2 1.7(6) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C35 C4 C5 C6 -176.3(4) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C7 C1 C6 C5 178.2(4) . . . . ?
O2 C5 C6 C1 -177.4(4) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C6 C1 C7 C8 -96.2(4) . . . . ?
C2 C1 C7 C8 83.4(4) . . . . ?
C1 C7 C8 C13 -97.2(4) . . . . ?
C1 C7 C8 C9 81.2(4) . . . . ?
C38 O3 C9 C10 -6.3(6) . . . . ?
C38 O3 C9 C8 174.5(5) . . . . ?
C13 C8 C9 O3 -177.3(3) . . . . ?
C7 C8 C9 O3 4.2(5) . . . . ?
C13 C8 C9 C10 3.5(5) . . . . ?
C7 C8 C9 C10 -175.0(3) . . . . ?
O3 C9 C10 C11 179.7(3) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C9 C10 C11 C14 177.1(3) . . . . ?
C39 O4 C12 C11 159.7(4) . . . . ?
C39 O4 C12 C13 -21.2(5) . . . . ?
C10 C11 C12 O4 -176.6(3) . . . . ?
C14 C11 C12 O4 3.5(5) . . . . ?
C10 C11 C12 C13 4.2(5) . . . . ?
C14 C11 C12 C13 -175.6(3) . . . . ?
C9 C8 C13 C12 -2.0(5) . . . . ?
C7 C8 C13 C12 176.5(3) . . . . ?
O4 C12 C13 C8 179.0(3) . . . . ?
C11 C12 C13 C8 -1.9(5) . . . . ?
C10 C11 C14 C15 -77.4(4) . . . . ?
C12 C11 C14 C15 102.5(4) . . . . ?
C11 C14 C15 C16 83.3(4) . . . . ?
C11 C14 C15 C20 -97.6(4) . . . . ?
C40 O5 C16 C17 8.4(6) . . . . ?
C40 O5 C16 C15 -173.3(4) . . . . ?
C20 C15 C16 O5 -178.5(3) . . . . ?
C14 C15 C16 O5 0.5(5) . . . . ?
C20 C15 C16 C17 -0.2(5) . . . . ?
C14 C15 C16 C17 178.8(3) . . . . ?
O5 C16 C17 C18 178.6(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 C19 0.0(6) . . . . ?
C16 C17 C18 C21 178.6(4) . . . . ?
C41 O6 C19 C20 -8.8(7) . . . . ?
C41 O6 C19 C18 172.1(4) . . . . ?
C17 C18 C19 O6 178.5(4) . . . . ?
C21 C18 C19 O6 -0.1(6) . . . . ?
C17 C18 C19 C20 -0.7(6) . . . . ?
C21 C18 C19 C20 -179.3(4) . . . . ?
O6 C19 C20 C15 -178.2(4) . . . . ?
C18 C19 C20 C15 0.9(6) . . . . ?
C16 C15 C20 C19 -0.5(6) . . . . ?
C14 C15 C20 C19 -179.5(4) . . . . ?
C17 C18 C21 C22 -84.4(5) . . . . ?
C19 C18 C21 C22 94.2(5) . . . . ?
C18 C21 C22 C27 -85.5(5) . . . . ?
C18 C21 C22 C23 91.1(4) . . . . ?
C42 O7 C23 C24 -15.1(5) . . . . ?
C42 O7 C23 C22 166.0(4) . . . . ?
C27 C22 C23 O7 178.7(3) . . . . ?
C21 C22 C23 O7 2.1(5) . . . . ?
C27 C22 C23 C24 -0.2(5) . . . . ?
C21 C22 C23 C24 -176.8(3) . . . . ?
O7 C23 C24 C25 -177.6(3) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C23 C24 C25 C28 176.5(3) . . . . ?
C43 O8 C26 C27 12.2(6) . . . . ?
C43 O8 C26 C25 -167.4(4) . . . . ?
C24 C25 C26 O8 -179.4(3) . . . . ?
C28 C25 C26 O8 2.5(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C28 C25 C26 C27 -177.2(3) . . . . ?
C23 C22 C27 C26 -0.5(5) . . . . ?
C21 C22 C27 C26 176.2(3) . . . . ?
O8 C26 C27 C22 -179.6(4) . . . . ?
C25 C26 C27 C22 0.1(6) . . . . ?
C24 C25 C28 C29 -92.0(4) . . . . ?
C26 C25 C28 C29 86.0(5) . . . . ?
C25 C28 C29 C30 93.7(5) . . . . ?
C25 C28 C29 C34 -84.8(5) . . . . ?
C44 O9 C30 C29 174.0(5) . . . . ?
C44 O9 C30 C31 -6.6(7) . . . . ?
C34 C29 C30 O9 179.0(4) . . . . ?
C28 C29 C30 O9 0.5(6) . . . . ?
C34 C29 C30 C31 -0.3(6) . . . . ?
C28 C29 C30 C31 -178.8(4) . . . . ?
O9 C30 C31 C32 -178.1(4) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C31 C32 C33 -1.0(6) . . . . ?
C30 C31 C32 C35 178.7(4) . . . . ?
C31 C32 C33 O10 177.9(4) . . . . ?
C35 C32 C33 O10 -1.8(6) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C35 C32 C33 C34 -179.8(4) . . . . ?
C45 O10 C33 C32 149.1(5) . . . . ?
C45 O10 C33 C34 -33.0(7) . . . . ?
C30 C29 C34 C33 -0.7(6) . . . . ?
C28 C29 C34 C33 177.8(4) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
O10 C33 C34 C29 -176.9(4) . . . . ?
C33 C32 C35 C4 87.3(5) . . . . ?
C31 C32 C35 C4 -92.4(5) . . . . ?
C3 C4 C35 C32 -85.4(5) . . . . ?
C5 C4 C35 C32 91.7(5) . . . . ?
C57 N1 C56 N2 1.7(14) . . . . ?
C56A N2 C56 N1 101.9(15) . . . . ?
C58 N2 C56 N1 -2.8(12) . . . . ?
C58A N2 C56 N1 -39.9(13) . . . . ?
C59 N2 C56 N1 -179.8(8) . . . . ?
C56 N1 C57 C58 0.2(14) . . . . ?
N1 C57 C58 N2 -1.9(15) . . . . ?
C56 N2 C58 C57 2.6(13) . . . . ?
C56A N2 C58 C57 -30.7(13) . . . . ?
C58A N2 C58 C57 80.8(16) . . . . ?
C59 N2 C58 C57 179.8(9) . . . . ?
C64 N3 C63 N4 0.9(7) . . . . ?
C65 N4 C63 N3 -0.2(7) . . . . ?
C62 N4 C63 N3 178.5(5) . . . . ?
C63 N3 C64 C65 -1.3(7) . . . . ?
N3 C64 C65 N4 1.2(8) . . . . ?
C63 N4 C65 C64 -0.6(7) . . . . ?
C62 N4 C65 C64 -179.3(5) . . . . ?
C57A N1A C56A N2 6.7(16) . . . . ?
C56 N2 C56A N1A -55.8(12) . . . . ?
C58 N2 C56A N1A 26.8(12) . . . . ?
C58A N2 C56A N1A -12.7(15) . . . . ?
C59 N2 C56A N1A 179.8(9) . . . . ?
C56A N1A C57A C58A 1(2) . . . . ?
N1A C57A C58A N2 -8(2) . . . . ?
C56 N2 C58A C57A 34.2(13) . . . . ?
C56A N2 C58A C57A 12.2(16) . . . . ?
C58 N2 C58A C57A -70.6(15) . . . . ?
C59 N2 C58A C57A 179.0(10) . . . . ?
C56 N2 C59 C60 -136.2(9) . . . . ?
C56A N2 C59 C60 -98.5(10) . . . . ?
C58 N2 C59 C60 47.6(12) . . . . ?
C58A N2 C59 C60 95.2(12) . . . . ?
N2 C59 C60 C61 -173.5(6) . . . . ?
C59 C60 C61 C62 -72.4(9) . . . . ?
C60 C61 C62 N4 -171.8(6) . . . . ?
C63 N4 C62 C61 -75.9(8) . . . . ?
C65 N4 C62 C61 102.5(7) . . . . ?

_refine_diff_density_max         2.319
_refine_diff_density_min         -2.406
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MeP5A-1-3
_database_code_depnum_ccdc_archive 'CCDC 1465201'
_audit_update_record             
;
2016-03-13 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C45 H50 O10), 2(C10 H14 N4), 3(C7 H8), 2(C4 I2)'
_chemical_formula_sum            'C139 H152 I4 N8 O20'
_chemical_formula_weight         2762.28

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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.69920(10)
_cell_length_b                   14.9802(2)
_cell_length_c                   20.2256(3)
_cell_angle_alpha                72.1610(10)
_cell_angle_beta                 83.4890(10)
_cell_angle_gamma                73.8060(10)
_cell_volume                     3238.85(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    63843
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      76.51

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1414
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    8.116
_shelx_estimated_absorpt_T_min   0.140
_shelx_estimated_absorpt_T_max   0.294
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_T_max  8.13
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies, 2014
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_reflns_number            80767
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         76.515
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13528
_reflns_number_gt                13303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0717P)²+1.3306P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00144(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13528
_refine_ls_number_parameters     841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0991
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.04971(2) 0.21165(2) 0.90426(2) 0.03092(6) Uani 1 1 d . . . . .
I2 I 0.36334(2) 0.33799(2) 0.53803(2) 0.03182(6) Uani 1 1 d . . . . .
C46 C 0.1152(2) 0.25716(16) 0.80621(12) 0.0321(4) Uani 1 1 d . . . . .
C47 C 0.1622(2) 0.27745(16) 0.74938(12) 0.0301(4) Uani 1 1 d . . . . .
C48 C 0.2196(2) 0.29850(16) 0.68554(12) 0.0311(4) Uani 1 1 d . . . . .
C49 C 0.2709(2) 0.31455(17) 0.63015(12) 0.0342(5) Uani 1 1 d . . . . .
O1 O 1.10045(12) 0.37967(10) 0.09037(7) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.64259(12) 0.60121(11) 0.12190(8) 0.0297(3) Uani 1 1 d . . . . .
O3 O 1.11251(14) 0.10641(10) 0.29871(8) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.98203(17) 0.47171(11) 0.33801(8) 0.0377(4) Uani 1 1 d . . . . .
O5 O 0.85321(14) -0.10270(12) 0.35777(9) 0.0367(3) Uani 1 1 d . . . . .
O6 O 0.80863(15) 0.17434(13) 0.49400(9) 0.0382(4) Uani 1 1 d . . . . .
O7 O 0.57460(14) 0.04707(12) 0.15893(8) 0.0339(3) Uani 1 1 d . . . . .
O8 O 0.43737(12) 0.12959(11) 0.40924(7) 0.0296(3) Uani 1 1 d . . . . .
O9 O 0.70008(13) 0.33821(11) -0.02418(7) 0.0292(3) Uani 1 1 d . . . . .
O10 O 0.38171(13) 0.38372(11) 0.19475(8) 0.0299(3) Uani 1 1 d . . . . .
C1 C 0.98475(16) 0.43101(13) 0.09818(10) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.96282(17) 0.47687(14) 0.15076(10) 0.0223(4) Uani 1 1 d . . . . .
C3 C 0.84864(17) 0.53327(14) 0.15905(10) 0.0230(4) Uani 1 1 d . . . . .
H5 H 0.8330 0.5654 0.1942 0.028 Uiso 1 1 calc R U . . .
C4 C 0.75655(16) 0.54378(13) 0.11683(10) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.77720(17) 0.49538(13) 0.06584(10) 0.0221(4) Uani 1 1 d . . . . .
C6 C 0.89213(17) 0.43977(13) 0.05693(9) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.9077 0.4072 0.0220 0.026 Uiso 1 1 calc R U . . .
C7 C 1.05818(17) 0.46110(14) 0.20126(10) 0.0240(4) Uani 1 1 d . . . . .
H7A H 1.0446 0.5193 0.2176 0.029 Uiso 1 1 calc R U . . .
H7B H 1.1375 0.4510 0.1775 0.029 Uiso 1 1 calc R U . . .
C8 C 1.05451(16) 0.37300(13) 0.26291(10) 0.0225(4) Uani 1 1 d . . . . .
C9 C 1.01357(18) 0.38018(15) 0.32910(11) 0.0261(4) Uani 1 1 d . . . . .
C10 C 1.00354(18) 0.29689(15) 0.38259(10) 0.0263(4) Uani 1 1 d . . . . .
H10 H 0.9742 0.3029 0.4272 0.032 Uiso 1 1 calc R U . . .
C11 C 1.03554(16) 0.20585(14) 0.37167(10) 0.0240(4) Uani 1 1 d . . . . .
C12 C 1.07902(16) 0.19867(14) 0.30581(10) 0.0236(4) Uani 1 1 d . . . . .
C13 C 1.08785(16) 0.28113(14) 0.25255(10) 0.0238(4) Uani 1 1 d . . . . .
H13 H 1.1173 0.2749 0.2080 0.029 Uiso 1 1 calc R U . . .
C14 C 1.02917(18) 0.11572(15) 0.43076(10) 0.0270(4) Uani 1 1 d . . . . .
H14A H 1.1039 0.0646 0.4302 0.032 Uiso 1 1 calc R U . . .
H14B H 1.0236 0.1312 0.4754 0.032 Uiso 1 1 calc R U . . .
C15 C 0.92462(17) 0.07626(14) 0.42717(10) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.81480(18) 0.10716(14) 0.45946(10) 0.0269(4) Uani 1 1 d . . . . .
C17 C 0.71967(17) 0.06966(15) 0.45544(10) 0.0264(4) Uani 1 1 d . . . . .
H17 H 0.6452 0.0919 0.4771 0.032 Uiso 1 1 calc R U . . .
C18 C 0.73157(17) 0.00070(14) 0.42060(10) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.84287(18) -0.03241(14) 0.39057(10) 0.0259(4) Uani 1 1 d . . . . .
C20 C 0.93732(17) 0.00548(15) 0.39378(10) 0.0263(4) Uani 1 1 d . . . . .
H20 H 1.0120 -0.0175 0.3727 0.032 Uiso 1 1 calc R U . . .
C21 C 0.62612(18) -0.03565(15) 0.41316(10) 0.0269(4) Uani 1 1 d . . . . .
H21A H 0.6544 -0.1039 0.4119 0.032 Uiso 1 1 calc R U . . .
H21B H 0.5708 -0.0336 0.4539 0.032 Uiso 1 1 calc R U . . .
C22 C 0.56080(17) 0.02638(14) 0.34715(10) 0.0243(4) Uani 1 1 d . . . . .
C23 C 0.46955(16) 0.10970(15) 0.34658(10) 0.0239(4) Uani 1 1 d . . . . .
C24 C 0.41723(16) 0.17006(14) 0.28428(10) 0.0236(4) Uani 1 1 d . . . . .
H24 H 0.3547 0.2262 0.2847 0.028 Uiso 1 1 calc R U . . .
C25 C 0.45490(16) 0.14948(14) 0.22160(10) 0.0229(4) Uani 1 1 d . . . . .
C26 C 0.54279(18) 0.06393(15) 0.22245(10) 0.0257(4) Uani 1 1 d . . . . .
C27 C 0.59495(17) 0.00329(15) 0.28471(11) 0.0267(4) Uani 1 1 d . . . . .
H27 H 0.6546 -0.0546 0.2846 0.032 Uiso 1 1 calc R U . . .
C28 C 0.40362(16) 0.21947(14) 0.15342(10) 0.0239(4) Uani 1 1 d . . . . .
H28A H 0.4001 0.1821 0.1213 0.029 Uiso 1 1 calc R U . . .
H28B H 0.3213 0.2554 0.1622 0.029 Uiso 1 1 calc R U . . .
C29 C 0.47702(16) 0.29134(14) 0.11935(9) 0.0224(3) Uani 1 1 d . . . . .
C30 C 0.46349(16) 0.37384(14) 0.14109(9) 0.0229(4) Uani 1 1 d . . . . .
C31 C 0.52884(17) 0.44038(14) 0.10900(10) 0.0243(4) Uani 1 1 d . . . . .
H31 H 0.5189 0.4956 0.1249 0.029 Uiso 1 1 calc R U . . .
C32 C 0.60885(16) 0.42833(13) 0.05391(9) 0.0221(3) Uani 1 1 d . . . . .
C33 C 0.62142(16) 0.34656(14) 0.03144(10) 0.0234(4) Uani 1 1 d . . . . .
C34 C 0.55651(16) 0.27889(14) 0.06406(10) 0.0231(4) Uani 1 1 d . . . . .
H34 H 0.5666 0.2235 0.0484 0.028 Uiso 1 1 calc R U . . .
C35 C 0.67898(17) 0.50272(15) 0.02008(10) 0.0246(4) Uani 1 1 d . . . . .
H35A H 0.7144 0.4928 -0.0248 0.030 Uiso 1 1 calc R U . . .
H35B H 0.6243 0.5686 0.0104 0.030 Uiso 1 1 calc R U . . .
C36 C 1.12328(19) 0.32290(15) 0.04284(11) 0.0289(4) Uani 1 1 d . . . . .
H36A H 1.0791 0.2730 0.0584 0.043 Uiso 1 1 calc R U . . .
H36B H 1.2087 0.2918 0.0409 0.043 Uiso 1 1 calc R U . . .
H36C H 1.0977 0.3649 -0.0035 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6168(2) 0.6474(2) 0.17539(15) 0.0426(6) Uani 1 1 d . . . . .
H37A H 0.6349 0.5985 0.2205 0.064 Uiso 1 1 calc R U . . .
H37B H 0.5323 0.6821 0.1749 0.064 Uiso 1 1 calc R U . . .
H37C H 0.6655 0.6936 0.1677 0.064 Uiso 1 1 calc R U . . .
C38 C 1.1612(2) 0.09467(16) 0.23340(12) 0.0324(4) Uani 1 1 d . . . . .
H38A H 1.1037 0.1338 0.1972 0.049 Uiso 1 1 calc R U . . .
H38B H 1.1784 0.0261 0.2351 0.049 Uiso 1 1 calc R U . . .
H38C H 1.2348 0.1159 0.2229 0.049 Uiso 1 1 calc R U . . .
C39 C 0.9745(3) 0.47703(19) 0.40737(13) 0.0456(6) Uani 1 1 d . . . . .
H39A H 0.9080 0.4520 0.4324 0.068 Uiso 1 1 calc R U . . .
H39B H 0.9616 0.5447 0.4069 0.068 Uiso 1 1 calc R U . . .
H39C H 1.0489 0.4380 0.4306 0.068 Uiso 1 1 calc R U . . .
C40 C 0.9682(3) -0.1581(2) 0.34739(19) 0.0556(8) Uani 1 1 d . . . . .
H40A H 1.0116 -0.1173 0.3123 0.083 Uiso 1 1 calc R U . . .
H40B H 0.9632 -0.2123 0.3315 0.083 Uiso 1 1 calc R U . . .
H40C H 1.0103 -0.1833 0.3912 0.083 Uiso 1 1 calc R U . . .
C41 C 0.7168(3) 0.1835(2) 0.54534(16) 0.0523(7) Uani 1 1 d . . . . .
H41A H 0.6402 0.2158 0.5228 0.079 Uiso 1 1 calc R U . . .
H41B H 0.7321 0.2221 0.5730 0.079 Uiso 1 1 calc R U . . .
H41C H 0.7145 0.1189 0.5757 0.079 Uiso 1 1 calc R U . . .
C42 C 0.6623(2) -0.04003(19) 0.15770(14) 0.0410(5) Uani 1 1 d . . . . .
H42A H 0.7363 -0.0408 0.1765 0.061 Uiso 1 1 calc R U . . .
H42B H 0.6772 -0.0433 0.1097 0.061 Uiso 1 1 calc R U . . .
H42C H 0.6339 -0.0960 0.1860 0.061 Uiso 1 1 calc R U . . .
C43 C 0.32266(19) 0.19221(18) 0.41368(11) 0.0336(5) Uani 1 1 d . . . . .
H43A H 0.3233 0.2590 0.3874 0.050 Uiso 1 1 calc R U . . .
H43B H 0.3010 0.1889 0.4625 0.050 Uiso 1 1 calc R U . . .
H43C H 0.2643 0.1720 0.3942 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6913(2) 0.27141(19) -0.05899(12) 0.0377(5) Uani 1 1 d . . . . .
H44A H 0.7179 0.2051 -0.0285 0.056 Uiso 1 1 calc R U . . .
H44B H 0.7415 0.2791 -0.1015 0.056 Uiso 1 1 calc R U . . .
H44C H 0.6083 0.2839 -0.0710 0.056 Uiso 1 1 calc R U . . .
C45 C 0.3623(2) 0.46793(19) 0.21677(13) 0.0388(5) Uani 1 1 d . . . . .
H45A H 0.4374 0.4710 0.2319 0.058 Uiso 1 1 calc R U . . .
H45B H 0.3038 0.4654 0.2556 0.058 Uiso 1 1 calc R U . . .
H45C H 0.3323 0.5256 0.1781 0.058 Uiso 1 1 calc R U . . .
N1 N 0.5110(2) 0.37072(16) 0.42201(12) 0.0420(5) Uani 1 1 d . . . . .
N2 N 0.65003(16) 0.36548(13) 0.33889(9) 0.0292(4) Uani 1 1 d . . . . .
N3 N 0.97423(19) 0.13133(15) 0.03660(10) 0.0363(4) Uani 1 1 d . . . . .
N4 N 0.89014(16) 0.11124(13) 0.14133(9) 0.0287(3) Uani 1 1 d . . . . .
C50 C 0.5584(2) 0.33031(18) 0.37261(12) 0.0362(5) Uani 1 1 d . . . . .
H50 H 0.5313 0.2822 0.3619 0.043 Uiso 1 1 calc R U . . .
C51 C 0.5776(3) 0.4342(2) 0.41998(15) 0.0479(6) Uani 1 1 d . . . . .
H51 H 0.5653 0.4740 0.4501 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6630(2) 0.43187(18) 0.36902(13) 0.0378(5) Uani 1 1 d . . . . .
H52 H 0.7203 0.4689 0.3568 0.045 Uiso 1 1 calc R U . . .
C53 C 0.7224(2) 0.34167(19) 0.27933(13) 0.0417(5) Uani 1 1 d . . . . .
H53A H 0.8052 0.3430 0.2841 0.050 Uiso 1 1 calc R U . . .
H53B H 0.6916 0.3928 0.2364 0.050 Uiso 1 1 calc R U . . .
C54 C 0.72470(19) 0.24568(15) 0.27122(10) 0.0286(4) Uani 1 1 d . . . . .
H54A H 0.6428 0.2441 0.2645 0.034 Uiso 1 1 calc R U . . .
H54B H 0.7549 0.1938 0.3139 0.034 Uiso 1 1 calc R U . . .
C55 C 0.80407(19) 0.22749(16) 0.20924(11) 0.0302(4) Uani 1 1 d . . . . .
H55A H 0.7738 0.2800 0.1668 0.036 Uiso 1 1 calc R U . . .
H55B H 0.8856 0.2296 0.2162 0.036 Uiso 1 1 calc R U . . .
C56 C 0.8091(3) 0.13251(19) 0.19895(14) 0.0488(7) Uani 1 1 d . . . . .
H56A H 0.8352 0.0805 0.2424 0.059 Uiso 1 1 calc R U . . .
H56B H 0.7280 0.1318 0.1898 0.059 Uiso 1 1 calc R U . . .
C57 C 0.8988(2) 0.17351(16) 0.07843(11) 0.0320(4) Uani 1 1 d . . . . .
H57 H 0.8559 0.2399 0.0655 0.038 Uiso 1 1 calc R U . . .
C58 C 1.0154(2) 0.03706(17) 0.07512(13) 0.0365(5) Uani 1 1 d . . . . .
H58 H 1.0715 -0.0117 0.0590 0.044 Uiso 1 1 calc R U . . .
C59 C 0.9644(2) 0.02340(16) 0.13977(12) 0.0348(5) Uani 1 1 d . . . . .
H59 H 0.9775 -0.0354 0.1766 0.042 Uiso 1 1 calc R U . . .
C1B C 0.4453(3) 0.0069(3) 0.0225(2) 0.0473(13) Uani 0.5 1 d G . P . .
C2B C 0.4914(3) -0.0932(3) 0.0411(2) 0.0445(16) Uani 0.5 1 d G . P . .
H2BA H 0.4465 -0.1348 0.0720 0.053 Uiso 0.5 1 d R U P . .
C3B C 0.6024(4) -0.1333(2) 0.0150(2) 0.0456(11) Uani 0.5 1 d G . P . .
H3BA H 0.6339 -0.2027 0.0282 0.055 Uiso 0.5 1 d R U P . .
C4B C 0.6674(4) -0.0733(3) -0.0297(2) 0.052(2) Uani 0.5 1 d G . P . .
H4BA H 0.7441 -0.1010 -0.0478 0.062 Uiso 0.5 1 d R U P . .
C5B C 0.6214(4) 0.0268(3) -0.0483(2) 0.0599(16) Uani 0.5 1 d G . P . .
H5BA H 0.6663 0.0684 -0.0792 0.072 Uiso 0.5 1 d R U P . .
C6B C 0.5104(4) 0.0670(2) -0.0222(2) 0.0473(18) Uani 0.5 1 d G . P . .
H6BA H 0.4786 0.1363 -0.0350 0.057 Uiso 0.5 1 d R U P . .
C7B C 0.3256(8) 0.0527(9) 0.0518(7) 0.076(3) Uani 0.5 1 d . . P . .
H7BA H 0.2940 0.0007 0.0811 0.114 Uiso 0.5 1 d R U P . .
H7BB H 0.3346 0.0932 0.0786 0.114 Uiso 0.5 1 d R U P . .
H7BC H 0.2720 0.0907 0.0149 0.114 Uiso 0.5 1 d R U P . .
C1C C 0.3548(4) 0.7692(3) 0.2740(2) 0.0429(15) Uani 0.461(6) 1 d G . P A 1
C2C C 0.3806(4) 0.6769(4) 0.3210(3) 0.048(2) Uani 0.461(6) 1 d G . P A 1
H2C H 0.4505 0.6543 0.3474 0.058 Uiso 0.461(6) 1 calc R U P A 1
C3C C 0.3042(5) 0.6177(3) 0.3293(3) 0.060(2) Uani 0.461(6) 1 d G . P A 1
H3C H 0.3219 0.5546 0.3614 0.072 Uiso 0.461(6) 1 calc R U P A 1
C4C C 0.2019(4) 0.6508(4) 0.2907(3) 0.061(2) Uani 0.461(6) 1 d G . P A 1
H4C H 0.1497 0.6103 0.2964 0.073 Uiso 0.461(6) 1 calc R U P A 1
C5C C 0.1760(4) 0.7431(4) 0.2437(3) 0.058(2) Uani 0.461(6) 1 d G . P A 1
H5C H 0.1061 0.7657 0.2173 0.069 Uiso 0.461(6) 1 calc R U P A 1
C6C C 0.2524(4) 0.8023(3) 0.2354(3) 0.0461(18) Uani 0.461(6) 1 d G . P A 1
H6C H 0.2348 0.8654 0.2034 0.055 Uiso 0.461(6) 1 calc R U P A 1
C7C C 0.4343(7) 0.8353(6) 0.2664(4) 0.0591(18) Uani 0.461(6) 1 d . . P A 1
H7C1 H 0.5151 0.7964 0.2798 0.089 Uiso 0.461(6) 1 d R U P A 1
H7C2 H 0.4037 0.8776 0.2965 0.089 Uiso 0.461(6) 1 d R U P A 1
H7C3 H 0.4360 0.8751 0.2180 0.089 Uiso 0.461(6) 1 d R U P A 1
C1D C 0.2800(4) 0.6767(3) 0.3071(2) 0.0588(18) Uani 0.539(6) 1 d G . P A 2
C2D C 0.3820(4) 0.6921(3) 0.3259(2) 0.064(3) Uani 0.539(6) 1 d G . P A 2
H2D H 0.4244 0.6479 0.3653 0.076 Uiso 0.539(6) 1 calc R U P A 2
C3D C 0.4220(3) 0.7723(4) 0.2870(2) 0.0625(19) Uani 0.539(6) 1 d G . P A 2
H3D H 0.4917 0.7829 0.2998 0.075 Uiso 0.539(6) 1 calc R U P A 2
C4D C 0.3600(4) 0.8371(3) 0.2294(2) 0.0599(18) Uani 0.539(6) 1 d G . P A 2
H4D H 0.3873 0.8919 0.2028 0.072 Uiso 0.539(6) 1 calc R U P A 2
C5D C 0.2580(4) 0.8217(4) 0.2107(2) 0.068(3) Uani 0.539(6) 1 d G . P A 2
H5D H 0.2156 0.8659 0.1713 0.081 Uiso 0.539(6) 1 calc R U P A 2
C6D C 0.2180(4) 0.7415(4) 0.2495(3) 0.066(3) Uani 0.539(6) 1 d G . P A 2
H6D H 0.1482 0.7309 0.2367 0.079 Uiso 0.539(6) 1 calc R U P A 2
C7D C 0.2350(9) 0.5917(7) 0.3516(5) 0.083(2) Uani 0.539(6) 1 d . . P A 2
H7D1 H 0.1991 0.6050 0.3949 0.125 Uiso 0.539(6) 1 d R U P A 2
H7D2 H 0.3014 0.5332 0.3623 0.125 Uiso 0.539(6) 1 d R U P A 2
H7D3 H 0.1750 0.5815 0.3265 0.125 Uiso 0.539(6) 1 d R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C46 2.025(2) . ?
I2 C49 2.029(2) . ?
C46 C47 1.205(3) . ?
C47 C48 1.375(3) . ?
C48 C49 1.199(3) . ?
O1 C1 1.376(2) . ?
O1 C36 1.426(3) . ?
O2 C4 1.383(2) . ?
O2 C37 1.417(3) . ?
O3 C12 1.375(2) . ?
O3 C38 1.420(3) . ?
O4 C9 1.379(3) . ?
O4 C39 1.421(3) . ?
O5 C19 1.379(3) . ?
O5 C40 1.401(3) . ?
O6 C16 1.373(3) . ?
O6 C41 1.415(3) . ?
O7 C26 1.375(3) . ?
O7 C42 1.422(3) . ?
O8 C23 1.377(2) . ?
O8 C43 1.418(3) . ?
O9 C33 1.384(2) . ?
O9 C44 1.419(3) . ?
O10 C30 1.378(2) . ?
O10 C45 1.415(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.519(2) . ?
C3 C4 1.395(3) . ?
C3 H5 0.9500 . ?
C4 C5 1.397(3) . ?
C5 C6 1.395(3) . ?
C5 C35 1.516(3) . ?
C6 H2 0.9500 . ?
C7 C8 1.520(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.395(3) . ?
C8 C13 1.396(3) . ?
C9 C10 1.402(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C14 1.518(3) . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.517(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.390(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(3) . ?
C18 C21 1.519(3) . ?
C19 C20 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.518(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.396(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.396(3) . ?
C24 C25 1.390(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 C28 1.521(2) . ?
C26 C27 1.396(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.395(3) . ?
C29 C30 1.398(3) . ?
C30 C31 1.384(3) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(3) . ?
C32 C35 1.516(3) . ?
C33 C34 1.395(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N1 C50 1.315(3) . ?
N1 C51 1.376(3) . ?
N2 C50 1.350(3) . ?
N2 C52 1.364(3) . ?
N2 C53 1.470(3) . ?
N3 C57 1.319(3) . ?
N3 C58 1.365(3) . ?
N4 C57 1.340(3) . ?
N4 C59 1.367(3) . ?
N4 C56 1.472(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.353(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.489(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.521(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.484(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57 0.9500 . ?
C58 C59 1.355(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.519(9) . ?
C2B C3B 1.3900 . ?
C2B H2BA 0.9616 . ?
C3B C4B 1.3900 . ?
C3B H3BA 0.9615 . ?
C4B C5B 1.3900 . ?
C4B H4BA 0.9595 . ?
C5B C6B 1.3900 . ?
C5B H5BA 0.9614 . ?
C6B H6BA 0.9616 . ?
C7B H7BA 0.9607 . ?
C7B H7BB 0.9601 . ?
C7B H7BC 0.9596 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C C7C 1.502(9) . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9500 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9500 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9500 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.508(11) . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D H7D1 0.9800 . ?
C7D H7D2 0.9800 . ?
C7D H7D3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C47 C46 I1 174.5(2) . . ?
C46 C47 C48 178.0(3) . . ?
C49 C48 C47 178.4(3) . . ?
C48 C49 I2 177.9(2) . . ?
C1 O1 C36 117.43(15) . . ?
C4 O2 C37 117.94(16) . . ?
C12 O3 C38 117.99(16) . . ?
C9 O4 C39 116.87(18) . . ?
C19 O5 C40 117.24(18) . . ?
C16 O6 C41 117.34(19) . . ?
C26 O7 C42 117.42(17) . . ?
C23 O8 C43 116.25(15) . . ?
C33 O9 C44 116.64(16) . . ?
C30 O10 C45 117.63(17) . . ?
O1 C1 C6 123.96(18) . . ?
O1 C1 C2 116.05(16) . . ?
C6 C1 C2 119.99(17) . . ?
C3 C2 C1 118.56(17) . . ?
C3 C2 C7 119.78(18) . . ?
C1 C2 C7 121.54(17) . . ?
C2 C3 C4 121.46(18) . . ?
C2 C3 H5 119.3 . . ?
C4 C3 H5 119.3 . . ?
O2 C4 C3 123.47(18) . . ?
O2 C4 C5 116.43(16) . . ?
C3 C4 C5 120.10(18) . . ?
C6 C5 C4 118.41(17) . . ?
C6 C5 C35 119.75(17) . . ?
C4 C5 C35 121.83(17) . . ?
C1 C6 C5 121.42(18) . . ?
C1 C6 H2 119.3 . . ?
C5 C6 H2 119.3 . . ?
C2 C7 C8 109.73(15) . . ?
C2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C13 118.20(17) . . ?
C9 C8 C7 122.79(18) . . ?
C13 C8 C7 118.93(17) . . ?
O4 C9 C8 117.00(18) . . ?
O4 C9 C10 122.91(19) . . ?
C8 C9 C10 120.08(19) . . ?
C11 C10 C9 121.38(19) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.36(17) . . ?
C10 C11 C14 120.87(18) . . ?
C12 C11 C14 120.71(18) . . ?
O3 C12 C13 123.89(18) . . ?
O3 C12 C11 115.71(17) . . ?
C13 C12 C11 120.40(18) . . ?
C12 C13 C8 121.56(18) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
C15 C14 C11 113.66(15) . . ?
C15 C14 H14A 108.8 . . ?
C11 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C11 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C20 C15 C16 118.34(18) . . ?
C20 C15 C14 120.50(18) . . ?
C16 C15 C14 121.12(19) . . ?
O6 C16 C15 115.89(18) . . ?
O6 C16 C17 124.05(19) . . ?
C15 C16 C17 120.06(19) . . ?
C18 C17 C16 121.55(19) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 118.05(18) . . ?
C17 C18 C21 121.20(18) . . ?
C19 C18 C21 120.72(19) . . ?
O5 C19 C20 122.49(19) . . ?
O5 C19 C18 116.95(18) . . ?
C20 C19 C18 120.56(19) . . ?
C15 C20 C19 121.38(19) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C18 110.66(15) . . ?
C22 C21 H21A 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 118.53(17) . . ?
C23 C22 C21 121.18(18) . . ?
C27 C22 C21 120.23(18) . . ?
O8 C23 C24 122.78(18) . . ?
O8 C23 C22 116.90(16) . . ?
C24 C23 C22 120.29(18) . . ?
C25 C24 C23 121.20(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 118.56(17) . . ?
C24 C25 C28 120.76(17) . . ?
C26 C25 C28 120.66(18) . . ?
O7 C26 C27 124.04(19) . . ?
O7 C26 C25 115.67(17) . . ?
C27 C26 C25 120.27(19) . . ?
C26 C27 C22 121.03(19) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C29 C28 C25 112.20(15) . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C34 C29 C30 118.24(17) . . ?
C34 C29 C28 121.09(18) . . ?
C30 C29 C28 120.63(17) . . ?
O10 C30 C31 123.63(18) . . ?
O10 C30 C29 115.81(17) . . ?
C31 C30 C29 120.55(18) . . ?
C30 C31 C32 121.60(18) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C32 C33 117.99(17) . . ?
C31 C32 C35 120.11(18) . . ?
C33 C32 C35 121.91(17) . . ?
O9 C33 C34 123.25(18) . . ?
O9 C33 C32 116.18(17) . . ?
C34 C33 C32 120.57(18) . . ?
C29 C34 C33 121.04(18) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C5 C35 C32 111.84(15) . . ?
C5 C35 H35A 109.2 . . ?
C32 C35 H35A 109.2 . . ?
C5 C35 H35B 109.2 . . ?
C32 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
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 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 H40A 109.5 . . ?
O5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 H42A 109.5 . . ?
O7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 H43A 109.5 . . ?
O8 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O8 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O9 C44 H44A 109.5 . . ?
O9 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O9 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 109.5 . . ?
O10 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O10 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C50 N1 C51 104.8(2) . . ?
C50 N2 C52 107.20(19) . . ?
C50 N2 C53 128.24(19) . . ?
C52 N2 C53 124.53(18) . . ?
C57 N3 C58 105.21(19) . . ?
C57 N4 C59 106.90(18) . . ?
C57 N4 C56 126.0(2) . . ?
C59 N4 C56 126.93(19) . . ?
N1 C50 N2 111.7(2) . . ?
N1 C50 H50 124.1 . . ?
N2 C50 H50 124.1 . . ?
C52 C51 N1 110.4(2) . . ?
C52 C51 H51 124.8 . . ?
N1 C51 H51 124.8 . . ?
C51 C52 N2 105.8(2) . . ?
C51 C52 H52 127.1 . . ?
N2 C52 H52 127.1 . . ?
N2 C53 C54 114.85(18) . . ?
N2 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
N2 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 110.48(17) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.50(18) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
N4 C56 C55 113.41(19) . . ?
N4 C56 H56A 108.9 . . ?
C55 C56 H56A 108.9 . . ?
N4 C56 H56B 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
N3 C57 N4 111.8(2) . . ?
N3 C57 H57 124.1 . . ?
N4 C57 H57 124.1 . . ?
C59 C58 N3 110.0(2) . . ?
C59 C58 H58 125.0 . . ?
N3 C58 H58 125.0 . . ?
C58 C59 N4 106.1(2) . . ?
C58 C59 H59 126.9 . . ?
N4 C59 H59 126.9 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 121.0(6) . . ?
C6B C1B C7B 119.0(6) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2BA 119.9 . . ?
C1B C2B H2BA 120.1 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3BA 119.6 . . ?
C4B C3B H3BA 120.4 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C5B C4B H4BA 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5BA 119.9 . . ?
C4B C5B H5BA 120.1 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6BA 119.9 . . ?
C1B C6B H6BA 120.1 . . ?
C1B C7B H7BA 107.3 . . ?
C1B C7B H7BB 110.7 . . ?
H7BA C7B H7BB 109.6 . . ?
C1B C7B H7BC 110.3 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.4 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C7C 120.5(4) . . ?
C6C C1C C7C 119.4(4) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7D 119.3(5) . . ?
C6D C1D C7D 120.6(5) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C1D C7D H7D1 109.5 . . ?
C1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C36 O1 C1 C6 -7.8(3) . . . . ?
C36 O1 C1 C2 172.91(16) . . . . ?
O1 C1 C2 C3 177.23(16) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
O1 C1 C2 C7 -6.7(3) . . . . ?
C6 C1 C2 C7 173.93(16) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C7 C2 C3 C4 -175.37(17) . . . . ?
C37 O2 C4 C3 -3.6(3) . . . . ?
C37 O2 C4 C5 176.84(19) . . . . ?
C2 C3 C4 O2 -178.14(17) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
O2 C4 C5 C6 177.41(16) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
O2 C4 C5 C35 -2.0(3) . . . . ?
C3 C4 C5 C35 178.43(17) . . . . ?
O1 C1 C6 C5 -177.94(17) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C35 C5 C6 C1 -179.78(17) . . . . ?
C3 C2 C7 C8 88.3(2) . . . . ?
C1 C2 C7 C8 -87.7(2) . . . . ?
C2 C7 C8 C9 -108.6(2) . . . . ?
C2 C7 C8 C13 68.1(2) . . . . ?
C39 O4 C9 C8 -161.9(2) . . . . ?
C39 O4 C9 C10 19.5(3) . . . . ?
C13 C8 C9 O4 179.56(17) . . . . ?
C7 C8 C9 O4 -3.7(3) . . . . ?
C13 C8 C9 C10 -1.8(3) . . . . ?
C7 C8 C9 C10 174.97(17) . . . . ?
O4 C9 C10 C11 179.64(19) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C9 C10 C11 C14 177.41(17) . . . . ?
C38 O3 C12 C13 1.3(3) . . . . ?
C38 O3 C12 C11 -177.90(17) . . . . ?
C10 C11 C12 O3 178.16(17) . . . . ?
C14 C11 C12 O3 1.1(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C14 C11 C12 C13 -178.12(17) . . . . ?
O3 C12 C13 C8 -178.84(17) . . . . ?
C11 C12 C13 C8 0.3(3) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
C7 C8 C13 C12 -175.78(16) . . . . ?
C10 C11 C14 C15 105.1(2) . . . . ?
C12 C11 C14 C15 -77.9(2) . . . . ?
C11 C14 C15 C20 92.3(2) . . . . ?
C11 C14 C15 C16 -90.2(2) . . . . ?
C41 O6 C16 C15 -159.5(2) . . . . ?
C41 O6 C16 C17 20.4(3) . . . . ?
C20 C15 C16 O6 177.50(17) . . . . ?
C14 C15 C16 O6 -0.1(3) . . . . ?
C20 C15 C16 C17 -2.4(3) . . . . ?
C14 C15 C16 C17 -179.98(16) . . . . ?
O6 C16 C17 C18 -179.03(18) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 1.4(3) . . . . ?
C16 C17 C18 C21 -176.68(17) . . . . ?
C40 O5 C19 C20 20.4(3) . . . . ?
C40 O5 C19 C18 -160.1(2) . . . . ?
C17 C18 C19 O5 178.41(17) . . . . ?
C21 C18 C19 O5 -3.5(3) . . . . ?
C17 C18 C19 C20 -2.1(3) . . . . ?
C21 C18 C19 C20 175.98(17) . . . . ?
C16 C15 C20 C19 1.7(3) . . . . ?
C14 C15 C20 C19 179.29(17) . . . . ?
O5 C19 C20 C15 -179.98(18) . . . . ?
C18 C19 C20 C15 0.6(3) . . . . ?
C17 C18 C21 C22 90.3(2) . . . . ?
C19 C18 C21 C22 -87.8(2) . . . . ?
C18 C21 C22 C23 -88.3(2) . . . . ?
C18 C21 C22 C27 88.8(2) . . . . ?
C43 O8 C23 C24 22.3(3) . . . . ?
C43 O8 C23 C22 -159.37(18) . . . . ?
C27 C22 C23 O8 179.31(17) . . . . ?
C21 C22 C23 O8 -3.6(3) . . . . ?
C27 C22 C23 C24 -2.4(3) . . . . ?
C21 C22 C23 C24 174.74(17) . . . . ?
O8 C23 C24 C25 177.69(17) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 3.2(3) . . . . ?
C23 C24 C25 C28 -175.51(17) . . . . ?
C42 O7 C26 C27 3.0(3) . . . . ?
C42 O7 C26 C25 -178.96(19) . . . . ?
C24 C25 C26 O7 178.94(17) . . . . ?
C28 C25 C26 O7 -2.4(3) . . . . ?
C24 C25 C26 C27 -2.9(3) . . . . ?
C28 C25 C26 C27 175.76(17) . . . . ?
O7 C26 C27 C22 178.01(18) . . . . ?
C25 C26 C27 C22 0.1(3) . . . . ?
C23 C22 C27 C26 2.6(3) . . . . ?
C21 C22 C27 C26 -174.53(18) . . . . ?
C24 C25 C28 C29 92.1(2) . . . . ?
C26 C25 C28 C29 -86.6(2) . . . . ?
C25 C28 C29 C34 101.3(2) . . . . ?
C25 C28 C29 C30 -81.0(2) . . . . ?
C45 O10 C30 C31 1.5(3) . . . . ?
C45 O10 C30 C29 -177.90(18) . . . . ?
C34 C29 C30 O10 178.45(16) . . . . ?
C28 C29 C30 O10 0.7(2) . . . . ?
C34 C29 C30 C31 -0.9(3) . . . . ?
C28 C29 C30 C31 -178.69(16) . . . . ?
O10 C30 C31 C32 -178.65(16) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 C33 0.2(3) . . . . ?
C30 C31 C32 C35 -179.94(16) . . . . ?
C44 O9 C33 C34 15.6(3) . . . . ?
C44 O9 C33 C32 -164.00(18) . . . . ?
C31 C32 C33 O9 178.86(16) . . . . ?
C35 C32 C33 O9 -1.0(2) . . . . ?
C31 C32 C33 C34 -0.8(3) . . . . ?
C35 C32 C33 C34 179.36(16) . . . . ?
C30 C29 C34 C33 0.3(3) . . . . ?
C28 C29 C34 C33 178.10(16) . . . . ?
O9 C33 C34 C29 -179.09(16) . . . . ?
C32 C33 C34 C29 0.5(3) . . . . ?
C6 C5 C35 C32 94.3(2) . . . . ?
C4 C5 C35 C32 -86.4(2) . . . . ?
C31 C32 C35 C5 73.7(2) . . . . ?
C33 C32 C35 C5 -106.5(2) . . . . ?
C51 N1 C50 N2 -0.8(3) . . . . ?
C52 N2 C50 N1 0.6(3) . . . . ?
C53 N2 C50 N1 -177.5(2) . . . . ?
C50 N1 C51 C52 0.7(3) . . . . ?
N1 C51 C52 N2 -0.3(3) . . . . ?
C50 N2 C52 C51 -0.2(3) . . . . ?
C53 N2 C52 C51 178.0(2) . . . . ?
C50 N2 C53 C54 -23.4(4) . . . . ?
C52 N2 C53 C54 158.8(2) . . . . ?
N2 C53 C54 C55 -178.7(2) . . . . ?
C53 C54 C55 C56 -179.9(2) . . . . ?
C57 N4 C56 C55 -44.0(4) . . . . ?
C59 N4 C56 C55 141.0(2) . . . . ?
C54 C55 C56 N4 -177.1(2) . . . . ?
C58 N3 C57 N4 0.2(3) . . . . ?
C59 N4 C57 N3 -0.2(3) . . . . ?
C56 N4 C57 N3 -176.1(2) . . . . ?
C57 N3 C58 C59 0.0(3) . . . . ?
N3 C58 C59 N4 -0.1(3) . . . . ?
C57 N4 C59 C58 0.2(3) . . . . ?
C56 N4 C59 C58 176.0(2) . . . . ?
C5B C1B C2B C6B 130.4(18) 2_655 . . 2_655 ?
C6B C1B C2B C6B -38.8(13) . . . 2_655 ?
C4B C1B C2B C6B 130.4(19) 2_655 . . 2_655 ?
C1B C1B C2B C6B -31.4(11) 2_655 . . 2_655 ?
C7B C1B C2B C6B 142.7(16) . . . 2_655 ?
C2B C1B C2B C6B -31.4(12) 2_655 . . 2_655 ?
C5B C1B C2B C3B 169.2(8) 2_655 . . . ?
C6B C1B C2B C3B 38.8(13) 2_655 . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C4B C1B C2B C3B 169.2(10) 2_655 . . . ?
C1B C1B C2B C3B 7.4(3) 2_655 . . . ?
C7B C1B C2B C3B -178.5(7) . . . . ?
C2B C1B C2B C3B 7.4(4) 2_655 . . . ?
C6B C1B C2B C5B -130.4(18) 2_655 . . 2_655 ?
C6B C1B C2B C5B -169.2(8) . . . 2_655 ?
C4B C1B C2B C5B 0.0(4) 2_655 . . 2_655 ?
C1B C1B C2B C5B -161.9(10) 2_655 . . 2_655 ?
C7B C1B C2B C5B 12.3(6) . . . 2_655 ?
C2B C1B C2B C5B -161.9(10) 2_655 . . 2_655 ?
C5B C1B C2B C1B 161.9(10) 2_655 . . 2_655 ?
C6B C1B C2B C1B 31.4(11) 2_655 . . 2_655 ?
C6B C1B C2B C1B -7.4(3) . . . 2_655 ?
C4B C1B C2B C1B 161.9(12) 2_655 . . 2_655 ?
C7B C1B C2B C1B 174.2(8) . . . 2_655 ?
C2B C1B C2B C1B 0.0(2) 2_655 . . 2_655 ?
C6B C2B C3B C4B 24.1(9) 2_655 . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C5B C2B C3B C4B 24.1(16) 2_655 . . . ?
C1B C2B C3B C4B 6.5(2) 2_655 . . . ?
C1B C2B C3B C6B -24.1(9) . . . 2_655 ?
C5B C2B C3B C6B 0.0(10) 2_655 . . 2_655 ?
C1B C2B C3B C6B -17.6(7) 2_655 . . 2_655 ?
C6B C2B C3B C1B 17.6(7) 2_655 . . 2_655 ?
C1B C2B C3B C1B -6.5(2) . . . 2_655 ?
C5B C2B C3B C1B 17.6(14) 2_655 . . 2_655 ?
C6B C2B C3B C7B 16.2(10) 2_655 . . 2_655 ?
C1B C2B C3B C7B -7.9(5) . . . 2_655 ?
C5B C2B C3B C7B 16.2(19) 2_655 . . 2_655 ?
C1B C2B C3B C7B -1.3(6) 2_655 . . 2_655 ?
C2B C3B C4B C7B -75(3) . . . 2_655 ?
C6B C3B C4B C7B -67(3) 2_655 . . 2_655 ?
C1B C3B C4B C7B -67(3) 2_655 . . 2_655 ?
C2B C3B C4B C5B 0.0 . . . . ?
C6B C3B C4B C5B 7.6(3) 2_655 . . . ?
C1B C3B C4B C5B 7.6(3) 2_655 . . . ?
C7B C3B C4B C5B 75(3) 2_655 . . . ?
C2B C3B C4B C1B -7.6(3) . . . 2_655 ?
C6B C3B C4B C1B 0.00(18) 2_655 . . 2_655 ?
C7B C3B C4B C1B 67(3) 2_655 . . 2_655 ?
C7B C4B C5B C1B 135(2) 2_655 . . 2_655 ?
C3B C4B C5B C1B -10.8(4) . . . 2_655 ?
C3B C4B C5B C7B -146.2(19) . . . 2_655 ?
C1B C4B C5B C7B -135(2) 2_655 . . 2_655 ?
C7B C4B C5B C6B 146.2(19) 2_655 . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C1B C4B C5B C6B 10.8(4) 2_655 . . . ?
C7B C4B C5B C2B 135(2) 2_655 . . 2_655 ?
C3B C4B C5B C2B -10.8(6) . . . 2_655 ?
C1B C4B C5B C2B 0.0(4) 2_655 . . 2_655 ?
C1B C5B C6B C2B -142.7(16) 2_655 . . 2_655 ?
C7B C5B C6B C2B -140.8(17) 2_655 . . 2_655 ?
C4B C5B C6B C2B -155.9(13) . . . 2_655 ?
C7B C5B C6B C1B 1.9(11) 2_655 . . 2_655 ?
C4B C5B C6B C1B -13.2(5) . . . 2_655 ?
C2B C5B C6B C1B 142.7(16) 2_655 . . 2_655 ?
C1B C5B C6B C1B 13.2(5) 2_655 . . . ?
C7B C5B C6B C1B 15.1(11) 2_655 . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C5B C6B C1B 155.9(13) 2_655 . . . ?
C1B C5B C6B C3B -143(2) 2_655 . . 2_655 ?
C7B C5B C6B C3B -140.8(19) 2_655 . . 2_655 ?
C4B C5B C6B C3B -155.9(18) . . . 2_655 ?
C2B C5B C6B C3B 0.0(10) 2_655 . . 2_655 ?
C1B C5B C6B C6B 7.9(3) 2_655 . . 2_655 ?
C7B C5B C6B C6B 9.8(11) 2_655 . . 2_655 ?
C4B C5B C6B C6B -5.3(2) . . . 2_655 ?
C2B C5B C6B C6B 150.6(13) 2_655 . . 2_655 ?
C5B C1B C6B C2B 0(3) 2_655 . . 2_655 ?
C6B C1B C6B C2B 124(2) 2_655 . . 2_655 ?
C2B C1B C6B C2B 135(2) . . . 2_655 ?
C4B C1B C6B C2B -38(2) 2_655 . . 2_655 ?
C1B C1B C6B C2B 124(2) 2_655 . . 2_655 ?
C7B C1B C6B C2B -47(2) . . . 2_655 ?
C3B C1B C6B C2B -37.6(19) 2_655 . . 2_655 ?
C5B C1B C6B C1B -124(3) 2_655 . . 2_655 ?
C6B C1B C6B C1B 0.0(2) 2_655 . . 2_655 ?
C2B C1B C6B C1B 10.3(4) . . . 2_655 ?
C4B C1B C6B C1B -162.1(10) 2_655 . . 2_655 ?
C7B C1B C6B C1B -171.2(9) . . . 2_655 ?
C3B C1B C6B C1B -162.1(9) 2_655 . . 2_655 ?
C2B C1B C6B C1B -124(2) 2_655 . . 2_655 ?
C5B C1B C6B C5B -135(3) 2_655 . . . ?
C6B C1B C6B C5B -10.3(4) 2_655 . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C4B C1B C6B C5B -172.4(7) 2_655 . . . ?
C1B C1B C6B C5B -10.3(4) 2_655 . . . ?
C7B C1B C6B C5B 178.5(7) . . . . ?
C3B C1B C6B C5B -172.4(6) 2_655 . . . ?
C2B C1B C6B C5B -135(2) 2_655 . . . ?
C5B C1B C6B C3B 38(2) 2_655 . . 2_655 ?
C6B C1B C6B C3B 162.1(9) 2_655 . . 2_655 ?
C2B C1B C6B C3B 172.4(6) . . . 2_655 ?
C4B C1B C6B C3B 0.0(3) 2_655 . . 2_655 ?
C1B C1B C6B C3B 162.1(9) 2_655 . . 2_655 ?
C7B C1B C6B C3B -9.1(6) . . . 2_655 ?
C2B C1B C6B C3B 37.6(19) 2_655 . . 2_655 ?
C5B C1B C6B C6B -124(3) 2_655 . . 2_655 ?
C2B C1B C6B C6B 10.3(4) . . . 2_655 ?
C4B C1B C6B C6B -162.1(10) 2_655 . . 2_655 ?
C1B C1B C6B C6B 0.0(2) 2_655 . . 2_655 ?
C7B C1B C6B C6B -171.2(9) . . . 2_655 ?
C3B C1B C6B C6B -162.1(9) 2_655 . . 2_655 ?
C2B C1B C6B C6B -124(2) 2_655 . . 2_655 ?
C5B C1B C7B C4B -136.9(18) 2_655 . . 2_655 ?
C6B C1B C7B C4B -138.7(18) 2_655 . . 2_655 ?
C2B C1B C7B C4B -151.7(14) . . . 2_655 ?
C6B C1B C7B C4B 29.8(14) . . . 2_655 ?
C1B C1B C7B C4B 10(2) 2_655 . . 2_655 ?
C3B C1B C7B C4B 21.9(11) 2_655 . . 2_655 ?
C2B C1B C7B C4B 23.1(12) 2_655 . . 2_655 ?
C6B C1B C7B C5B -1.8(8) 2_655 . . 2_655 ?
C2B C1B C7B C5B -14.8(7) . . . 2_655 ?
C6B C1B C7B C5B 166.7(8) . . . 2_655 ?
C4B C1B C7B C5B 136.9(18) 2_655 . . 2_655 ?
C1B C1B C7B C5B 147(3) 2_655 . . 2_655 ?
C3B C1B C7B C5B 158.8(10) 2_655 . . 2_655 ?
C2B C1B C7B C5B 160.0(10) 2_655 . . 2_655 ?
C5B C1B C7B C3B -158.8(10) 2_655 . . 2_655 ?
C6B C1B C7B C3B -160.6(11) 2_655 . . 2_655 ?
C2B C1B C7B C3B -173.6(6) . . . 2_655 ?
C6B C1B C7B C3B 7.9(5) . . . 2_655 ?
C4B C1B C7B C3B -21.9(11) 2_655 . . 2_655 ?
C1B C1B C7B C3B -12(2) 2_655 . . 2_655 ?
C2B C1B C7B C3B 1.2(3) 2_655 . . 2_655 ?
C6C C1C C2C C3C 0.0 . . . . ?
C7C C1C C2C C3C 177.8(5) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C4C C5C C6C C1C 0.0 . . . . ?
C2C C1C C6C C5C 0.0 . . . . ?
C7C C1C C6C C5C -177.8(5) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C7D C1D C2D C3D -177.5(5) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C7D C1D C6D C5D 177.4(5) . . . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Me5PA-1-4-water
_database_code_depnum_ccdc_archive 'CCDC 1469513'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H68 F8 I4 N4 O12'
_chemical_formula_weight         1780.85

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.04603(13)
_cell_length_b                   23.88917(14)
_cell_length_c                   14.22073(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6810.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    35908
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      76.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             3512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    15.107
_shelx_estimated_absorpt_T_min   0.065
_shelx_estimated_absorpt_T_max   0.418
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_T_max  0.416
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1996
_diffrn_reflns_number            66932
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.552
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6952
_reflns_number_gt                6739
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies, 2014)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0156P)²+42.6227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6952
_refine_ls_number_parameters     409
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.11018(2) 0.39434(2) 0.24466(3) 0.03530(10) Uani 1 1 d . . . . .
I2 I 0.37430(2) 0.58168(2) 0.29332(3) 0.04252(11) Uani 1 1 d . . . . .
F1 F 0.19793(18) 0.43098(13) 0.4213(2) 0.0419(8) Uani 1 1 d . . . . .
F2 F 0.29926(17) 0.50221(14) 0.4396(2) 0.0433(8) Uani 1 1 d . . . . .
F3 F 0.29523(16) 0.53693(15) 0.1142(2) 0.0435(8) Uani 1 1 d . . . . .
F4 F 0.19255(16) 0.46694(15) 0.0945(2) 0.0429(8) Uani 1 1 d . . . . .
O1 O 0.30286(17) 0.34492(14) 0.1654(2) 0.0267(7) Uani 1 1 d . . . . .
O2 O 0.47240(17) 0.43161(16) 0.4360(2) 0.0299(8) Uani 1 1 d . . . . .
O4 O 0.33989(18) 0.25973(14) 0.5050(2) 0.0292(7) Uani 1 1 d . . . . .
O5 O 0.30105(17) 0.13274(14) 0.1840(2) 0.0287(7) Uani 1 1 d . . . . .
O6 O 0.48064(17) 0.07684(16) 0.4424(2) 0.0321(8) Uani 1 1 d . . . . .
C1 C 0.3459(2) 0.36731(18) 0.2316(3) 0.0207(9) Uani 1 1 d . . . . .
C2 C 0.3339(2) 0.35303(17) 0.3250(3) 0.0186(8) Uani 1 1 d . . . . .
C3 C 0.3754(2) 0.37568(18) 0.3937(3) 0.0218(9) Uani 1 1 d . . . . .
H3 H 0.3672 0.3673 0.4579 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4284(2) 0.41022(19) 0.3704(3) 0.0223(9) Uani 1 1 d . . . . .
C5 C 0.4406(2) 0.42418(17) 0.2775(3) 0.0193(9) Uani 1 1 d . . . . .
C6 C 0.3985(2) 0.40280(18) 0.2081(3) 0.0223(9) Uani 1 1 d . . . . .
H6 H 0.4058 0.4126 0.1442 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2783(2) 0.31359(19) 0.3525(3) 0.0229(9) Uani 1 1 d . . . . .
H7A H 0.2400 0.3192 0.3094 0.028 Uiso 1 1 calc R U . . .
H7B H 0.2632 0.3227 0.4170 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2995(2) 0.25240(18) 0.3490(3) 0.0214(9) Uani 1 1 d . . . . .
C9 C 0.2889(2) 0.22071(19) 0.2692(3) 0.0229(9) Uani 1 1 d . . . . .
H9 H 0.2670 0.2374 0.2170 0.027 Uiso 1 1 calc R U . . .
C10 C 0.3092(2) 0.16529(18) 0.2628(3) 0.0213(9) Uani 1 1 d . . . . .
C11 C 0.3415(2) 0.14011(18) 0.3391(3) 0.0190(8) Uani 1 1 d . . . . .
C12 C 0.3508(2) 0.17107(19) 0.4208(3) 0.0214(9) Uani 1 1 d . . . . .
H12 H 0.3712 0.1540 0.4738 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3304(2) 0.22678(19) 0.4259(3) 0.0217(9) Uani 1 1 d . . . . .
C14 C 0.3661(2) 0.08020(18) 0.3325(3) 0.0210(9) Uani 1 1 d . . . . .
H14A H 0.3347 0.0581 0.2937 0.025 Uiso 1 1 calc R U . . .
H14B H 0.3671 0.0635 0.3962 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4356(2) 0.07685(17) 0.2894(3) 0.0219(9) Uani 1 1 d . . . . .
C16 C 0.4444(2) 0.07572(18) 0.1926(3) 0.0231(9) Uani 1 1 d . . . . .
H16 H 0.4064 0.0746 0.1528 0.028 Uiso 1 1 calc R U . . .
C17 C 0.4921(2) 0.07627(18) 0.3470(3) 0.0221(9) Uani 1 1 d . . . . .
C18 C 0.5000 0.4601(3) 0.2500 0.0231(13) Uani 1 2 d S T P . .
H18A H 0.4875 0.4845 0.1965 0.028 Uiso 0.5 1 calc R U P . .
H18B H 0.5125 0.4845 0.3035 0.028 Uiso 0.5 1 calc R U P . .
C19 C 0.4525(3) 0.4330(3) 0.5308(4) 0.0421(14) Uani 1 1 d . . . . .
H19A H 0.4091 0.4516 0.5359 0.063 Uiso 1 1 calc R U . . .
H19B H 0.4856 0.4537 0.5677 0.063 Uiso 1 1 calc R U . . .
H19C H 0.4490 0.3946 0.5548 0.063 Uiso 1 1 calc R U . . .
C20 C 0.3138(3) 0.3597(3) 0.0695(4) 0.0372(12) Uani 1 1 d . . . . .
H20A H 0.3096 0.4004 0.0623 0.056 Uiso 1 1 calc R U . . .
H20B H 0.2806 0.3410 0.0298 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3587 0.3480 0.0506 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3589(3) 0.2317(2) 0.5898(4) 0.0361(12) Uani 1 1 d . . . . .
H21A H 0.3249 0.2040 0.6064 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3632 0.2591 0.6407 0.054 Uiso 1 1 calc R U . . .
H21C H 0.4018 0.2128 0.5803 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2613(3) 0.1553(2) 0.1102(4) 0.0364(12) Uani 1 1 d . . . . .
H22A H 0.2161 0.1625 0.1336 0.055 Uiso 1 1 calc R U . . .
H22B H 0.2594 0.1286 0.0580 0.055 Uiso 1 1 calc R U . . .
H22C H 0.2811 0.1905 0.0882 0.055 Uiso 1 1 calc R U . . .
C23 C 0.5367(3) 0.0674(3) 0.5037(4) 0.0475(16) Uani 1 1 d . . . . .
H23A H 0.5592 0.0325 0.4857 0.071 Uiso 1 1 calc R U . . .
H23B H 0.5211 0.0644 0.5689 0.071 Uiso 1 1 calc R U . . .
H23C H 0.5681 0.0987 0.4984 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1928(2) 0.4466(2) 0.2581(4) 0.0290(10) Uani 1 1 d . . . . .
C25 C 0.2217(3) 0.4562(2) 0.3437(3) 0.0299(11) Uani 1 1 d . . . . .
C26 C 0.2745(3) 0.4934(2) 0.3536(3) 0.0286(10) Uani 1 1 d . . . . .
C27 C 0.2996(2) 0.5215(2) 0.2775(4) 0.0280(10) Uani 1 1 d . . . . .
C28 C 0.2720(2) 0.5109(2) 0.1911(3) 0.0285(10) Uani 1 1 d . . . . .
C29 C 0.2190(3) 0.4744(2) 0.1807(3) 0.0287(10) Uani 1 1 d . . . . .
O1W O 0.5000 0.1892(3) 0.7500 0.071(2) Uani 1 2 d S T P . .
H1W H 0.4883 0.2136 0.7882 0.085 Uiso 0.5 1 d R U P . .
N1A N 0.4667(4) 0.2581(4) 0.0966(5) 0.044(2) Uiso 0.5 1 d DG . P . .
C2A C 0.4988(4) 0.2738(4) 0.0116(6) 0.078(5) Uiso 0.5 1 d G . P . .
H2A H 0.5378 0.2962 0.0063 0.094 Uiso 0.5 1 d R U P . .
N3A N 0.4622(5) 0.2503(5) -0.0643(5) 0.062(3) Uiso 0.5 1 d G . P . .
C4A C 0.4076(5) 0.2201(5) -0.0261(7) 0.073(5) Uiso 0.5 1 d G . P . .
H4A H 0.3749 0.2002 -0.0610 0.088 Uiso 0.5 1 d R U P . .
C5A C 0.4104(5) 0.2249(4) 0.0733(6) 0.066(4) Uiso 0.5 1 d G . P . .
H5A H 0.3799 0.2088 0.1166 0.079 Uiso 0.5 1 d R U P . .
C6A C 0.4898(9) 0.2749(5) 0.1869(7) 0.065(4) Uiso 0.5 1 d D . P . .
H6AA H 0.4577 0.3013 0.2156 0.078 Uiso 0.5 1 d R U P . .
H6AB H 0.5329 0.2946 0.1793 0.078 Uiso 0.5 1 d R U P . .
C7A C 0.5000 0.2288(4) 0.2500 0.067(3) Uiso 1 2 d DS . P . .
H7AA H 0.5291 0.2014 0.2223 0.081 Uiso 0.5 1 d R U P . .
H7AB H 0.4581 0.2115 0.2649 0.081 Uiso 0.5 1 d R U P . .
N10A N 0.5517(6) 0.2470(5) 0.5015(6) 0.077(4) Uiso 0.5 1 d G . P . .
C11A C 0.5179(5) 0.2904(5) 0.5501(8) 0.078(5) Uiso 0.5 1 d G . P . .
H11A H 0.4785 0.3089 0.5297 0.093 Uiso 0.5 1 d R U P . .
N12A N 0.5532(5) 0.3014(4) 0.6347(7) 0.074(4) Uiso 0.5 1 d G . P . .
C13A C 0.6089(5) 0.2648(4) 0.6383(7) 0.046(3) Uiso 0.5 1 d G . P . .
H13A H 0.6412 0.2631 0.6872 0.056 Uiso 0.5 1 d R U P . .
C14A C 0.6080(5) 0.2312(4) 0.5559(8) 0.089(6) Uiso 0.5 1 d G . P . .
H14C H 0.6396 0.2030 0.5401 0.107 Uiso 0.5 1 d R U P . .
C9A C 0.5356(11) 0.2165(8) 0.4179(13) 0.094(6) Uiso 0.5 1 d D . P . .
H9AA H 0.4927 0.1966 0.4269 0.112 Uiso 0.5 1 d R U P . .
H9AB H 0.5703 0.1879 0.4061 0.112 Uiso 0.5 1 d R U P . .
C8A C 0.5315(11) 0.2517(8) 0.3355(10) 0.096(6) Uiso 0.5 1 d D . P . .
H8AA H 0.5059 0.2842 0.3519 0.115 Uiso 0.5 1 d R U P . .
H8AB H 0.5755 0.2643 0.3189 0.115 Uiso 0.5 1 d R U P . .
O2W O 0.4811(5) 0.3374(5) -0.2060(8) 0.066(3) Uiso 0.5 1 d . . P . .
H2W H 0.5000 0.324(3) -0.2500 0.02(2) Uiso 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C24 2.082(5) . ?
I2 C27 2.088(5) . ?
F1 C25 1.345(6) . ?
F2 C26 1.337(5) . ?
F3 C28 1.341(6) . ?
F4 C29 1.348(6) . ?
O1 C1 1.385(5) . ?
O1 C20 1.425(6) . ?
O2 C4 1.382(5) . ?
O2 C19 1.405(6) . ?
O4 C13 1.386(5) . ?
O4 C21 1.432(6) . ?
O5 C10 1.373(5) . ?
O5 C22 1.424(6) . ?
O6 C17 1.376(6) . ?
O6 C23 1.441(6) . ?
C1 C2 1.393(6) . ?
C1 C6 1.394(6) . ?
C2 C3 1.392(6) . ?
C2 C7 1.512(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.395(6) . ?
C5 C18 1.519(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.523(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.380(6) . ?
C8 C13 1.399(6) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(6) . ?
C11 C12 1.390(6) . ?
C11 C14 1.517(6) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C14 C15 1.524(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.387(7) . ?
C15 C17 1.399(6) . ?
C16 C17 1.393(7) 3_655 ?
C16 H16 0.9500 . ?
C17 C16 1.392(7) 3_655 ?
C18 C5 1.518(5) 3_655 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.368(7) . ?
C24 C29 1.388(7) . ?
C25 C26 1.388(8) . ?
C26 C27 1.370(7) . ?
C27 C28 1.371(7) . ?
C28 C29 1.382(7) . ?
O1W H1W 0.8303 . ?
N1A C5A 1.4200 . ?
N1A C2A 1.4200 . ?
N1A C6A 1.422(9) . ?
C2A N3A 1.4200 . ?
C2A H2A 0.9500 . ?
N3A C4A 1.4200 . ?
C4A C5A 1.4200 . ?
C4A H4A 0.9499 . ?
C5A H5A 0.9499 . ?
C6A C7A 1.436(9) . ?
C6A H6AA 0.9898 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.476(9) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9599 . ?
N10A C11A 1.4200 . ?
N10A C14A 1.4200 . ?
N10A C9A 1.43(2) . ?
C11A N12A 1.4200 . ?
C11A H11A 0.9499 . ?
N12A C13A 1.4200 . ?
C13A C14A 1.4200 . ?
C13A H13A 0.9500 . ?
C14A H14C 0.9500 . ?
C9A C8A 1.445(10) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9899 . ?
C8A H8AA 0.9598 . ?
C8A H8AB 0.9600 . ?
O2W H2W 0.80(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C20 117.3(4) . . ?
C4 O2 C19 118.3(4) . . ?
C13 O4 C21 117.0(4) . . ?
C10 O5 C22 116.9(4) . . ?
C17 O6 C23 117.7(4) . . ?
O1 C1 C2 116.5(4) . . ?
O1 C1 C6 123.0(4) . . ?
C2 C1 C6 120.5(4) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 121.8(4) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
O2 C4 C3 123.3(4) . . ?
O2 C4 C5 116.2(4) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C5 C6 118.6(4) . . ?
C4 C5 C18 121.4(4) . . ?
C6 C5 C18 120.0(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C2 C7 C8 112.5(4) . . ?
C2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 118.1(4) . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C7 121.2(4) . . ?
C8 C9 C10 122.1(4) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
O5 C10 C9 124.0(4) . . ?
O5 C10 C11 116.4(4) . . ?
C9 C10 C11 119.6(4) . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 C14 120.7(4) . . ?
C10 C11 C14 120.6(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
O4 C13 C12 123.0(4) . . ?
O4 C13 C8 116.5(4) . . ?
C12 C13 C8 120.4(4) . . ?
C11 C14 C15 111.8(3) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C17 118.6(4) . . ?
C16 C15 C14 121.0(4) . . ?
C17 C15 C14 120.3(4) . . ?
C15 C16 H16 119.4 . . ?
O6 C17 C15 116.3(4) . . ?
C5 C18 H18A 109.4 . . ?
C5 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 117.6(5) . . ?
C25 C24 I1 121.3(4) . . ?
C29 C24 I1 121.0(4) . . ?
F1 C25 C24 120.3(5) . . ?
F1 C25 C26 118.2(5) . . ?
C24 C25 C26 121.4(5) . . ?
F2 C26 C27 120.6(5) . . ?
F2 C26 C25 118.5(5) . . ?
C27 C26 C25 120.9(5) . . ?
C26 C27 C28 118.0(5) . . ?
C26 C27 I2 121.1(4) . . ?
C28 C27 I2 120.9(4) . . ?
F3 C28 C27 120.3(5) . . ?
F3 C28 C29 118.2(4) . . ?
C27 C28 C29 121.5(5) . . ?
F4 C29 C28 118.9(5) . . ?
F4 C29 C24 120.6(5) . . ?
C28 C29 C24 120.6(5) . . ?
C5A N1A C2A 108.0 . . ?
C5A N1A C6A 128.8(9) . . ?
C2A N1A C6A 123.2(9) . . ?
N1A C2A N3A 108.0 . . ?
N1A C2A H2A 126.0 . . ?
N3A C2A H2A 126.0 . . ?
C4A N3A C2A 108.0 . . ?
C5A C4A H4A 126.0 . . ?
N3A C4A H4A 126.0 . . ?
N1A C5A C4A 108.0 . . ?
N1A C5A H5A 126.0 . . ?
C4A C5A H5A 126.0 . . ?
N1A C6A C7A 113.2(8) . . ?
N1A C6A H6AA 109.9 . . ?
C7A C6A H6AA 108.8 . . ?
N1A C6A H6AB 108.6 . . ?
C7A C6A H6AB 108.1 . . ?
H6AA C6A H6AB 108.0 . . ?
C6A C7A C8A 106.9(11) . . ?
C6A C7A H7AA 110.6 . . ?
C8A C7A H7AA 109.3 . . ?
C6A C7A H7AB 110.1 . . ?
C8A C7A H7AB 110.7 . . ?
H7AA C7A H7AB 109.2 . . ?
C11A N10A C14A 108.0 . . ?
C11A N10A C9A 131.9(12) . . ?
C14A N10A C9A 119.8(12) . . ?
N10A C11A N12A 108.0 . . ?
N10A C11A H11A 126.0 . . ?
N12A C11A H11A 126.0 . . ?
C11A N12A C13A 108.0 . . ?
C14A C13A N12A 108.0 . . ?
C14A C13A H13A 126.0 . . ?
N12A C13A H13A 126.0 . . ?
N10A C14A C13A 108.0 . . ?
N10A C14A H14C 126.0 . . ?
C13A C14A H14C 126.0 . . ?
N10A C9A C8A 112.9(14) . . ?
N10A C9A H9AA 109.5 . . ?
C8A C9A H9AA 109.6 . . ?
N10A C9A H9AB 109.4 . . ?
C8A C9A H9AB 107.7 . . ?
H9AA C9A H9AB 107.5 . . ?
C9A C8A C7A 118.4(15) . . ?
C9A C8A H8AA 107.6 . . ?
C7A C8A H8AA 105.7 . . ?
C9A C8A H8AB 109.3 . . ?
C7A C8A H8AB 107.9 . . ?
H8AA C8A H8AB 107.3 . . ?


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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 O1 C1 C2 179.1(4) . . . . ?
C20 O1 C1 C6 -0.3(6) . . . . ?
O1 C1 C2 C3 -178.7(4) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
O1 C1 C2 C7 2.0(6) . . . . ?
C6 C1 C2 C7 -178.6(4) . . . . ?
C1 C2 C3 C4 -1.8(6) . . . . ?
C7 C2 C3 C4 177.5(4) . . . . ?
C19 O2 C4 C3 -19.6(7) . . . . ?
C19 O2 C4 C5 161.7(5) . . . . ?
C2 C3 C4 O2 -177.1(4) . . . . ?
C2 C3 C4 C5 1.4(7) . . . . ?
O2 C4 C5 C6 178.7(4) . . . . ?
C3 C4 C5 C6 0.1(6) . . . . ?
O2 C4 C5 C18 1.1(6) . . . . ?
C3 C4 C5 C18 -177.6(4) . . . . ?
O1 C1 C6 C5 -179.9(4) . . . . ?
C2 C1 C6 C5 0.8(6) . . . . ?
C4 C5 C6 C1 -1.2(6) . . . . ?
C18 C5 C6 C1 176.6(4) . . . . ?
C3 C2 C7 C8 -92.6(5) . . . . ?
C1 C2 C7 C8 86.6(5) . . . . ?
C2 C7 C8 C9 -93.5(5) . . . . ?
C2 C7 C8 C13 86.3(5) . . . . ?
C13 C8 C9 C10 -1.5(7) . . . . ?
C7 C8 C9 C10 178.3(4) . . . . ?
C22 O5 C10 C9 -9.0(7) . . . . ?
C22 O5 C10 C11 172.6(4) . . . . ?
C8 C9 C10 O5 -178.3(4) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
O5 C10 C11 C12 -179.7(4) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
O5 C10 C11 C14 0.5(6) . . . . ?
C9 C10 C11 C14 -178.0(4) . . . . ?
C10 C11 C12 C13 -2.2(6) . . . . ?
C14 C11 C12 C13 177.6(4) . . . . ?
C21 O4 C13 C12 -12.8(7) . . . . ?
C21 O4 C13 C8 167.8(4) . . . . ?
C11 C12 C13 O4 -178.6(4) . . . . ?
C11 C12 C13 C8 0.8(7) . . . . ?
C9 C8 C13 O4 -179.6(4) . . . . ?
C7 C8 C13 O4 0.7(6) . . . . ?
C9 C8 C13 C12 1.0(7) . . . . ?
C7 C8 C13 C12 -178.7(4) . . . . ?
C12 C11 C14 C15 -93.8(5) . . . . ?
C10 C11 C14 C15 86.0(5) . . . . ?
C11 C14 C15 C16 -84.8(5) . . . . ?
C11 C14 C15 C17 93.5(5) . . . . ?
C23 O6 C17 C15 170.4(5) . . . . ?
C16 C15 C17 O6 -179.3(4) . . . . ?
C14 C15 C17 O6 2.3(6) . . . . ?
C29 C24 C25 F1 179.2(4) . . . . ?
I1 C24 C25 F1 1.4(6) . . . . ?
C29 C24 C25 C26 1.3(7) . . . . ?
I1 C24 C25 C26 -176.5(3) . . . . ?
F1 C25 C26 F2 0.0(7) . . . . ?
C24 C25 C26 F2 178.0(4) . . . . ?
F1 C25 C26 C27 -178.2(4) . . . . ?
C24 C25 C26 C27 -0.3(7) . . . . ?
F2 C26 C27 C28 -179.6(4) . . . . ?
C25 C26 C27 C28 -1.4(7) . . . . ?
F2 C26 C27 I2 -2.7(6) . . . . ?
C25 C26 C27 I2 175.5(3) . . . . ?
C26 C27 C28 F3 -179.3(4) . . . . ?
I2 C27 C28 F3 3.8(6) . . . . ?
C26 C27 C28 C29 2.0(7) . . . . ?
I2 C27 C28 C29 -174.9(4) . . . . ?
F3 C28 C29 F4 -0.7(7) . . . . ?
C27 C28 C29 F4 178.0(4) . . . . ?
F3 C28 C29 C24 -179.7(4) . . . . ?
C27 C28 C29 C24 -0.9(8) . . . . ?
C25 C24 C29 F4 -179.7(4) . . . . ?
I1 C24 C29 F4 -1.8(6) . . . . ?
C25 C24 C29 C28 -0.8(7) . . . . ?
I1 C24 C29 C28 177.1(4) . . . . ?
C5A N1A C2A N3A 0.0 . . . . ?
C6A N1A C2A N3A -179.5(11) . . . . ?
N1A C2A N3A C4A 0.0 . . . . ?
C2A N3A C4A C5A 0.0 . . . . ?
C2A N1A C5A C4A 0.0 . . . . ?
C6A N1A C5A C4A 179.5(12) . . . . ?
N3A C4A C5A N1A 0.0 . . . . ?
C5A N1A C6A C7A 54.3(17) . . . . ?
C2A N1A C6A C7A -126.3(10) . . . . ?
N1A C6A C7A C8A 173.1(13) . . . . ?
C14A N10A C11A N12A 0.0 . . . . ?
C9A N10A C11A N12A 174.0(16) . . . . ?
N10A C11A N12A C13A 0.0 . . . . ?
C11A N12A C13A C14A 0.0 . . . . ?
C11A N10A C14A C13A 0.0 . . . . ?
C9A N10A C14A C13A -174.9(14) . . . . ?
C11A N10A C9A C8A 62(2) . . . . ?
C14A N10A C9A C8A -124.1(17) . . . . ?
N10A C9A C8A C7A -165.6(16) . . . . ?
C6A C7A C8A C9A 168.1(18) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19A F3 0.98 2.55 3.445(7) 151.0 7_566
C22 H22B F1 0.98 2.56 3.483(6) 157.7 2_554
O1W H1W N3A 0.83 2.33 3.11(5) 156.3 1_556
O1W H1W N12A 0.83 2.51 3.32(4) 165.0 3_656
O2W H2W N12A 0.80(3) 2.03(6) 2.82(6) 171(8) 1_554

_refine_diff_density_max         1.022
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.103


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
