# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1811894'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H56 N4 O12'
_chemical_formula_weight         965.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   21.1000(11)
_cell_length_b                   23.1109(12)
_cell_length_c                   23.2010(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.784(2)
_cell_angle_gamma                90.00
_cell_volume                     10430.9(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.55

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9594
_exptl_absorpt_correction_T_max  0.9845
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121362
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         25.01
_reflns_number_total             18375
_reflns_number_gt                10832
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0742P)²+0.7777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18375
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1427
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O 0.12982(11) 0.64047(10) 0.66777(10) 0.0842(6) Uani 1 1 d . . .
O14 O 0.20390(9) 0.44200(8) 0.57685(9) 0.0663(5) Uani 1 1 d . . .
O15 O 0.10679(11) 0.79350(8) 0.50335(11) 0.0807(6) Uani 1 1 d . . .
O16 O 0.00184(11) 0.57561(8) 0.42489(9) 0.0761(6) Uani 1 1 d . . .
O17 O 0.11309(10) 0.69491(10) 0.30004(10) 0.0854(6) Uani 1 1 d . . .
O18 O 0.32509(9) 0.81915(8) 0.47255(9) 0.0687(5) Uani 1 1 d . . .
O19 O 0.49953(10) 0.67569(9) 0.61129(8) 0.0717(6) Uani 1 1 d . . .
O20 O 0.35434(11) 0.62805(9) 0.36236(8) 0.0768(6) Uani 1 1 d . . .
O21 O 0.27914(11) 0.72214(9) 0.58641(10) 0.0771(6) Uani 1 1 d . . .
O22 O 0.38960(9) 0.58254(8) 0.73259(7) 0.0563(5) Uani 1 1 d . . .
O23 O 0.19543(11) 0.51518(10) 0.40282(9) 0.0865(7) Uani 1 1 d . . .
O24 O 0.40893(9) 0.45457(8) 0.53868(8) 0.0596(5) Uani 1 1 d . . .
N5 N 0.34667(15) 0.72949(13) 0.75171(13) 0.0881(8) Uani 1 1 d . . .
N6 N 0.33455(11) 0.65159(9) 0.65838(10) 0.0528(5) Uani 1 1 d . . .
N7 N 0.30680(15) 0.40721(12) 0.38472(12) 0.0779(7) Uani 1 1 d . . .
N8 N 0.30104(11) 0.48548(10) 0.47286(10) 0.0597(6) Uani 1 1 d . . .
C56 C 0.15048(13) 0.59076(12) 0.64662(12) 0.0568(7) Uani 1 1 d . . .
C57 C 0.10454(12) 0.57001(12) 0.58907(12) 0.0514(6) Uani 1 1 d . . .
C58 C 0.12236(12) 0.51984(11) 0.56694(12) 0.0514(6) Uani 1 1 d . . .
H58A H 0.0918 0.5044 0.5295 0.062 Uiso 1 1 calc R . .
C59 C 0.18378(13) 0.49170(11) 0.59835(12) 0.0508(6) Uani 1 1 d . . .
C60 C 0.23011(12) 0.51351(11) 0.65476(11) 0.0486(6) Uani 1 1 d . . .
C61 C 0.21158(13) 0.56309(12) 0.67833(12) 0.0543(7) Uani 1 1 d . . .
H61A H 0.2414 0.5778 0.7165 0.065 Uiso 1 1 calc R . .
C62 C 0.02809(13) 0.63057(11) 0.44329(13) 0.0567(7) Uani 1 1 d . . .
C63 C 0.03807(13) 0.67045(12) 0.40346(13) 0.0601(7) Uani 1 1 d . . .
H63A H 0.0261 0.6605 0.3617 0.072 Uiso 1 1 calc R . .
C64 C 0.06522(12) 0.72457(11) 0.42338(13) 0.0567(7) Uani 1 1 d . . .
C65 C 0.08151(13) 0.73852(11) 0.48549(15) 0.0594(7) Uani 1 1 d . . .
C66 C 0.07176(13) 0.69896(13) 0.52587(14) 0.0610(7) Uani 1 1 d . . .
H66A H 0.0831 0.7093 0.5674 0.073 Uiso 1 1 calc R . .
C67 C 0.04530(12) 0.64378(11) 0.50599(13) 0.0543(7) Uani 1 1 d . . .
C68 C 0.16729(14) 0.72624(12) 0.34228(12) 0.0600(7) Uani 1 1 d . . .
C69 C 0.23387(14) 0.72180(11) 0.34628(12) 0.0587(7) Uani 1 1 d . . .
H69A H 0.2435 0.6973 0.3189 0.070 Uiso 1 1 calc R . .
C70 C 0.28694(13) 0.75285(10) 0.38996(11) 0.0499(6) Uani 1 1 d . . .
C71 C 0.27069(13) 0.79027(11) 0.42874(12) 0.0538(7) Uani 1 1 d . . .
C72 C 0.20321(14) 0.79565(11) 0.42374(13) 0.0597(7) Uani 1 1 d . . .
H72A H 0.1931 0.8215 0.4497 0.072 Uiso 1 1 calc R . .
C73 C 0.15031(13) 0.76319(11) 0.38074(13) 0.0570(7) Uani 1 1 d . . .
C74 C 0.39084(13) 0.63819(11) 0.42493(11) 0.0491(6) Uani 1 1 d . . .
C75 C 0.39512(12) 0.69570(10) 0.44346(11) 0.0451(6) Uani 1 1 d . . .
C76 C 0.43173(12) 0.70780(11) 0.50596(11) 0.0466(6) Uani 1 1 d . . .
H76A H 0.4355 0.7460 0.5195 0.056 Uiso 1 1 calc R . .
C77 C 0.46281(12) 0.66478(11) 0.54880(11) 0.0464(6) Uani 1 1 d . . .
C78 C 0.45861(11) 0.60743(11) 0.53049(11) 0.0462(6) Uani 1 1 d . . .
C79 C 0.42261(12) 0.59501(11) 0.46746(11) 0.0498(6) Uani 1 1 d . . .
H79A H 0.4199 0.5569 0.4537 0.060 Uiso 1 1 calc R . .
C80 C 0.35856(12) 0.47030(11) 0.61434(12) 0.0510(6) Uani 1 1 d . . .
H80A H 0.3333 0.4365 0.6003 0.061 Uiso 1 1 calc R . .
C81 C 0.40249(12) 0.48866(11) 0.58671(11) 0.0485(6) Uani 1 1 d . . .
C82 C 0.44403(11) 0.53654(11) 0.60721(11) 0.0471(6) Uani 1 1 d . . .
C83 C 0.43954(12) 0.56612(11) 0.65723(11) 0.0491(6) Uani 1 1 d . . .
H83A H 0.4681 0.5977 0.6739 0.059 Uiso 1 1 calc R . .
C84 C 0.39316(12) 0.54951(11) 0.68296(10) 0.0464(6) Uani 1 1 d . . .
C85 C 0.35160(11) 0.50159(11) 0.66286(11) 0.0469(6) Uani 1 1 d . . .
C86 C 0.25055(15) 0.48112(13) 0.41704(13) 0.0639(7) Uani 1 1 d . . .
C87 C 0.25335(18) 0.44259(15) 0.37281(14) 0.0780(9) Uani 1 1 d . . .
H87A H 0.2172 0.4412 0.3339 0.094 Uiso 1 1 calc R . .
C88 C 0.35704(15) 0.41103(12) 0.44017(14) 0.0621(7) Uani 1 1 d . . .
H88A H 0.3951 0.3869 0.4503 0.074 Uiso 1 1 calc R . .
C89 C 0.35368(13) 0.45038(11) 0.48329(12) 0.0530(6) Uani 1 1 d . . .
C90 C 0.31605(17) 0.74343(14) 0.69263(17) 0.0813(9) Uani 1 1 d . . .
H90A H 0.2978 0.7804 0.6820 0.098 Uiso 1 1 calc R . .
C91 C 0.31027(14) 0.70437(13) 0.64581(14) 0.0608(7) Uani 1 1 d . . .
C92 C 0.36464(13) 0.63777(12) 0.71739(12) 0.0521(6) Uani 1 1 d . . .
C93 C 0.37206(15) 0.67578(15) 0.76544(14) 0.0722(8) Uani 1 1 d . . .
H93A H 0.3944 0.6643 0.8068 0.087 Uiso 1 1 calc R . .
C94 C 0.28352(16) 0.68305(14) 0.53917(14) 0.0723(8) Uani 1 1 d . . .
H94A H 0.3287 0.6653 0.5549 0.087 Uiso 1 1 calc R . .
H94B H 0.2790 0.7053 0.5024 0.087 Uiso 1 1 calc R . .
C95 C 0.23067(15) 0.63664(14) 0.52058(13) 0.0684(8) Uani 1 1 d . . .
H95A H 0.1854 0.6535 0.5097 0.082 Uiso 1 1 calc R . .
H95B H 0.2390 0.6103 0.5553 0.082 Uiso 1 1 calc R . .
C96 C 0.23354(16) 0.60405(14) 0.46516(14) 0.0727(8) Uani 1 1 d . . .
H96A H 0.2167 0.6286 0.4284 0.087 Uiso 1 1 calc R . .
H96B H 0.2808 0.5939 0.4732 0.087 Uiso 1 1 calc R . .
C97 C 0.19126(16) 0.55075(15) 0.45324(15) 0.0792(9) Uani 1 1 d . . .
H97A H 0.2061 0.5279 0.4913 0.095 Uiso 1 1 calc R . .
H97B H 0.1437 0.5615 0.4429 0.095 Uiso 1 1 calc R . .
C98 C 0.17080(19) 0.66195(19) 0.72750(19) 0.1164(15) Uani 1 1 d . . .
H98A H 0.1497 0.6959 0.7360 0.175 Uiso 1 1 calc R . .
H98B H 0.2156 0.6716 0.7288 0.175 Uiso 1 1 calc R . .
H98C H 0.1751 0.6330 0.7584 0.175 Uiso 1 1 calc R . .
C99 C 0.15539(17) 0.41370(14) 0.52438(15) 0.0875(10) Uani 1 1 d . . .
H99A H 0.1760 0.3798 0.5150 0.131 Uiso 1 1 calc R . .
H99B H 0.1409 0.4394 0.4891 0.131 Uiso 1 1 calc R . .
H99C H 0.1163 0.4026 0.5333 0.131 Uiso 1 1 calc R . .
C100 C 0.13426(16) 0.80688(15) 0.56737(18) 0.0929(11) Uani 1 1 d . . .
H10A H 0.1501 0.8462 0.5731 0.139 Uiso 1 1 calc R . .
H10B H 0.1721 0.7815 0.5888 0.139 Uiso 1 1 calc R . .
H10C H 0.0994 0.8021 0.5840 0.139 Uiso 1 1 calc R . .
C101 C -0.0294(2) 0.56454(15) 0.36018(15) 0.1005(12) Uani 1 1 d . . .
H10D H -0.0451 0.5252 0.3535 0.151 Uiso 1 1 calc R . .
H10E H 0.0035 0.5707 0.3415 0.151 Uiso 1 1 calc R . .
H10F H -0.0677 0.5902 0.3415 0.151 Uiso 1 1 calc R . .
C102 C 0.12902(19) 0.64899(18) 0.26781(19) 0.1183(15) Uani 1 1 d . . .
H10G H 0.0873 0.6304 0.2410 0.177 Uiso 1 1 calc R . .
H10H H 0.1577 0.6214 0.2974 0.177 Uiso 1 1 calc R . .
H10I H 0.1528 0.6639 0.2431 0.177 Uiso 1 1 calc R . .
C103 C 0.31154(19) 0.85633(17) 0.51503(19) 0.1077(13) Uani 1 1 d . . .
H10J H 0.3539 0.8728 0.5435 0.162 Uiso 1 1 calc R . .
H10K H 0.2904 0.8346 0.5381 0.162 Uiso 1 1 calc R . .
H10L H 0.2811 0.8867 0.4923 0.162 Uiso 1 1 calc R . .
C104 C 0.4957(2) 0.73309(15) 0.63291(14) 0.0989(12) Uani 1 1 d . . .
H10M H 0.5220 0.7352 0.6771 0.148 Uiso 1 1 calc R . .
H10N H 0.4486 0.7425 0.6244 0.148 Uiso 1 1 calc R . .
H10O H 0.5138 0.7600 0.6117 0.148 Uiso 1 1 calc R . .
C105 C 0.3524(3) 0.57256(19) 0.33973(18) 0.1439(19) Uani 1 1 d . . .
H10P H 0.3258 0.5722 0.2955 0.216 Uiso 1 1 calc R . .
H10Q H 0.3317 0.5471 0.3602 0.216 Uiso 1 1 calc R . .
H10R H 0.3983 0.5598 0.3478 0.216 Uiso 1 1 calc R . .
C106 C 0.49098(12) 0.55906(12) 0.57640(12) 0.0550(7) Uani 1 1 d . . .
H10S H 0.5333 0.5729 0.6085 0.066 Uiso 1 1 calc R . .
H10T H 0.5025 0.5275 0.5547 0.066 Uiso 1 1 calc R . .
C107 C 0.29912(12) 0.48465(12) 0.68919(12) 0.0547(7) Uani 1 1 d . . .
H10U H 0.3160 0.4953 0.7330 0.066 Uiso 1 1 calc R . .
H10V H 0.2932 0.4430 0.6865 0.066 Uiso 1 1 calc R . .
C108 C 0.03802(13) 0.60024(12) 0.55154(13) 0.0594(7) Uani 1 1 d . . .
H10W H 0.0214 0.6198 0.5799 0.071 Uiso 1 1 calc R . .
H10X H 0.0040 0.5716 0.5286 0.071 Uiso 1 1 calc R . .
C109 C 0.07784(13) 0.76713(12) 0.37919(14) 0.0673(8) Uani 1 1 d . . .
H10Y H 0.0699 0.8061 0.3904 0.081 Uiso 1 1 calc R . .
H10Z H 0.0452 0.7597 0.3369 0.081 Uiso 1 1 calc R . .
C110 C 0.36037(13) 0.74372(11) 0.39728(12) 0.0547(7) Uani 1 1 d . . .
H11B H 0.3858 0.7794 0.4115 0.066 Uiso 1 1 calc R . .
H11C H 0.3614 0.7341 0.3569 0.066 Uiso 1 1 calc R . .
O1 O 0.12623(11) 0.15547(9) 0.27433(10) 0.0795(6) Uani 1 1 d . . .
O2 O 0.07223(10) -0.01068(8) 0.41941(10) 0.0728(5) Uani 1 1 d . . .
O3 O 0.29448(10) -0.02782(9) 0.36776(11) 0.0832(6) Uani 1 1 d . . .
O4 O 0.37914(10) 0.19995(8) 0.39942(9) 0.0715(5) Uani 1 1 d . . .
O5 O 0.47552(10) 0.04196(8) 0.57224(9) 0.0674(5) Uani 1 1 d . . .
O6 O 0.43731(10) 0.27151(8) 0.61485(9) 0.0686(5) Uani 1 1 d . . .
O7 O 0.20207(12) 0.26778(10) 0.65155(13) 0.1065(8) Uani 1 1 d . . .
O8 O 0.39022(10) 0.09133(9) 0.73638(9) 0.0760(6) Uani 1 1 d . . .
O9 O 0.27646(12) -0.02112(10) 0.56160(11) 0.0899(7) Uani 1 1 d . . .
O10 O 0.11373(11) 0.04342(10) 0.63174(10) 0.0799(6) Uani 1 1 d . . .
O11 O 0.25806(12) 0.23431(11) 0.47549(11) 0.0910(7) Uani 1 1 d . . .
O12 O 0.03161(10) 0.21082(9) 0.44730(10) 0.0741(6) Uani 1 1 d . . .
N1 N 0.2266(2) -0.07736(14) 0.68018(16) 0.1028(10) Uani 1 1 d . . .
N2 N 0.19352(12) 0.01204(10) 0.59414(11) 0.0667(6) Uani 1 1 d . . .
N3 N 0.14541(12) 0.22343(10) 0.46345(11) 0.0655(6) Uani 1 1 d . . .
N4 N 0.1108(2) 0.31850(12) 0.38645(17) 0.1044(10) Uani 1 1 d . . .
C1 C 0.08727(13) 0.02974(11) 0.38345(12) 0.0530(6) Uani 1 1 d . . .
C2 C 0.13361(13) 0.02024(11) 0.35510(12) 0.0573(7) Uani 1 1 d U . .
H2A H 0.1555 -0.0154 0.3598 0.069 Uiso 1 1 calc R . .
C3 C 0.14759(12) 0.06360(11) 0.31968(11) 0.0535(6) Uani 1 1 d U . .
C4 C 0.11271(13) 0.11511(11) 0.31119(12) 0.0548(7) Uani 1 1 d . . .
C5 C 0.06622(13) 0.12421(12) 0.33993(13) 0.0589(7) Uani 1 1 d . . .
H5A H 0.0433 0.1594 0.3345 0.071 Uiso 1 1 calc R . .
C6 C 0.05377(12) 0.08186(11) 0.37617(12) 0.0531(7) Uani 1 1 d . . .
C7 C 0.31709(14) 0.02887(12) 0.37534(13) 0.0576(7) Uani 1 1 d . . .
C8 C 0.38044(13) 0.04521(12) 0.41989(12) 0.0550(7) Uani 1 1 d . . .
H8A H 0.4099 0.0169 0.4445 0.066 Uiso 1 1 calc R . .
C9 C 0.40068(12) 0.10232(11) 0.42843(12) 0.0504(6) Uani 1 1 d . . .
C10 C 0.35637(14) 0.14350(12) 0.39019(12) 0.0552(7) Uani 1 1 d . . .
C11 C 0.29343(14) 0.12697(12) 0.34573(12) 0.0569(7) Uani 1 1 d . . .
H11A H 0.2644 0.1551 0.3203 0.068 Uiso 1 1 calc R . .
C12 C 0.27230(13) 0.06945(12) 0.33799(11) 0.0544(7) Uani 1 1 d . . .
C13 C 0.46739(12) 0.09899(11) 0.58488(12) 0.0512(6) Uani 1 1 d . . .
C14 C 0.46491(12) 0.13872(11) 0.53898(11) 0.0493(6) Uani 1 1 d . . .
C15 C 0.45632(12) 0.19662(11) 0.54938(12) 0.0507(6) Uani 1 1 d . . .
H15A H 0.4556 0.2238 0.5196 0.061 Uiso 1 1 calc R . .
C16 C 0.44875(12) 0.21502(11) 0.60343(12) 0.0514(6) Uani 1 1 d . . .
C17 C 0.45018(12) 0.17516(11) 0.64842(11) 0.0483(6) Uani 1 1 d . . .
C18 C 0.46034(12) 0.11743(11) 0.63845(12) 0.0511(6) Uani 1 1 d . . .
H18A H 0.4625 0.0904 0.6688 0.061 Uiso 1 1 calc R . .
C19 C 0.34165(15) 0.13328(12) 0.71369(12) 0.0580(7) Uani 1 1 d . . .
C20 C 0.36496(14) 0.18639(11) 0.70019(11) 0.0542(7) Uani 1 1 d . . .
C21 C 0.31830(15) 0.23114(12) 0.67950(12) 0.0624(7) Uani 1 1 d . . .
H21A H 0.3328 0.2668 0.6706 0.075 Uiso 1 1 calc R . .
C22 C 0.25019(16) 0.22388(13) 0.67166(13) 0.0668(8) Uani 1 1 d . . .
C23 C 0.22595(16) 0.17081(13) 0.68273(13) 0.0656(8) Uani 1 1 d . . .
C24 C 0.27355(16) 0.12712(13) 0.70503(12) 0.0649(8) Uani 1 1 d . . .
H24A H 0.2591 0.0917 0.7147 0.078 Uiso 1 1 calc R . .
C25 C 0.05364(13) 0.16814(12) 0.49390(15) 0.0601(7) Uani 1 1 d . . .
C26 C 0.03891(12) 0.11133(12) 0.47539(13) 0.0567(7) Uani 1 1 d . . .
C27 C 0.05970(13) 0.07042(13) 0.52326(15) 0.0642(8) Uani 1 1 d . . .
H27A H 0.0500 0.0315 0.5136 0.077 Uiso 1 1 calc R . .
C28 C 0.09441(14) 0.08660(13) 0.58471(15) 0.0639(8) Uani 1 1 d . . .
C29 C 0.10906(14) 0.14366(14) 0.60252(14) 0.0643(8) Uani 1 1 d . . .
C30 C 0.08584(14) 0.18490(13) 0.55518(16) 0.0679(8) Uani 1 1 d . . .
H30A H 0.0922 0.2240 0.5651 0.081 Uiso 1 1 calc R . .
C31 C 0.0624(2) 0.28840(15) 0.39799(18) 0.0931(11) Uani 1 1 d . . .
H31A H 0.0165 0.2994 0.3798 0.112 Uiso 1 1 calc R . .
C32 C 0.08154(17) 0.24103(12) 0.43706(15) 0.0670(8) Uani 1 1 d . . .
C33 C 0.19280(19) 0.25248(14) 0.45152(16) 0.0759(9) Uani 1 1 d . . .
C34 C 0.1757(2) 0.30060(17) 0.4137(2) 0.0998(11) Uani 1 1 d . . .
H34A H 0.2101 0.3211 0.4069 0.120 Uiso 1 1 calc R . .
C35 C 0.16324(16) 0.00512(14) 0.63337(15) 0.0700(8) Uani 1 1 d . . .
C36 C 0.1783(2) -0.03916(16) 0.67613(16) 0.0874(10) Uani 1 1 d . . .
H36A H 0.1545 -0.0423 0.7024 0.105 Uiso 1 1 calc R . .
C37 C 0.2579(2) -0.07130(15) 0.64231(19) 0.0925(11) Uani 1 1 d . . .
H37A H 0.2919 -0.0977 0.6441 0.111 Uiso 1 1 calc R . .
C38 C 0.24201(17) -0.02599(14) 0.59865(15) 0.0728(9) Uani 1 1 d . . .
C39 C 0.0950(2) 0.20958(16) 0.26628(18) 0.1091(13) Uani 1 1 d . . .
H39A H 0.1096 0.2327 0.2393 0.164 Uiso 1 1 calc R . .
H39B H 0.1079 0.2283 0.3061 0.164 Uiso 1 1 calc R . .
H39C H 0.0460 0.2050 0.2478 0.164 Uiso 1 1 calc R . .
C40 C 0.09557(19) -0.06762(13) 0.42162(17) 0.0890(10) Uani 1 1 d . . .
H40A H 0.0816 -0.0899 0.4496 0.134 Uiso 1 1 calc R . .
H40B H 0.1448 -0.0678 0.4363 0.134 Uiso 1 1 calc R . .
H40C H 0.0764 -0.0843 0.3805 0.134 Uiso 1 1 calc R . .
C41 C 0.3419(2) -0.07155(14) 0.3832(2) 0.1115(14) Uani 1 1 d . . .
H41A H 0.3187 -0.1082 0.3759 0.167 Uiso 1 1 calc R . .
H41B H 0.3717 -0.0684 0.4265 0.167 Uiso 1 1 calc R . .
H41C H 0.3687 -0.0687 0.3579 0.167 Uiso 1 1 calc R . .
C42 C 0.33501(18) 0.24376(13) 0.36235(16) 0.0889(10) Uani 1 1 d . . .
H42A H 0.3571 0.2807 0.3737 0.133 Uiso 1 1 calc R . .
H42B H 0.2930 0.2439 0.3693 0.133 Uiso 1 1 calc R . .
H42C H 0.3250 0.2363 0.3190 0.133 Uiso 1 1 calc R . .
C43 C 0.47499(18) 0.00003(13) 0.61667(16) 0.0863(10) Uani 1 1 d . . .
H43A H 0.4811 -0.0378 0.6025 0.129 Uiso 1 1 calc R . .
H43B H 0.4318 0.0016 0.6215 0.129 Uiso 1 1 calc R . .
H43C H 0.5117 0.0079 0.6561 0.129 Uiso 1 1 calc R . .
C44 C 0.42561(19) 0.31244(12) 0.56667(16) 0.0824(9) Uani 1 1 d . . .
H44A H 0.4175 0.3497 0.5807 0.124 Uiso 1 1 calc R . .
H44B H 0.3862 0.3010 0.5306 0.124 Uiso 1 1 calc R . .
H44C H 0.4652 0.3144 0.5560 0.124 Uiso 1 1 calc R . .
C45 C 0.2227(3) 0.32342(17) 0.6579(3) 0.1421(18) Uani 1 1 d . . .
H45A H 0.1833 0.3483 0.6415 0.213 Uiso 1 1 calc R . .
H45B H 0.2519 0.3297 0.6353 0.213 Uiso 1 1 calc R . .
H45C H 0.2478 0.3319 0.7013 0.213 Uiso 1 1 calc R . .
C46 C 0.37171(18) 0.03906(13) 0.75618(17) 0.0924(11) Uani 1 1 d . . .
H46A H 0.4107 0.0136 0.7706 0.139 Uiso 1 1 calc R . .
H46B H 0.3351 0.0213 0.7219 0.139 Uiso 1 1 calc R . .
H46C H 0.3567 0.0464 0.7896 0.139 Uiso 1 1 calc R . .
C47 C 0.00379(13) 0.09312(12) 0.40776(14) 0.0638(8) Uani 1 1 d . . .
H47A H -0.0281 0.1232 0.3850 0.077 Uiso 1 1 calc R . .
H47B H -0.0225 0.0582 0.4057 0.077 Uiso 1 1 calc R . .
C48 C 0.20116(14) 0.05342(13) 0.29218(12) 0.0656(8) Uani 1 1 d . . .
H48A H 0.2006 0.0130 0.2808 0.079 Uiso 1 1 calc R . .
H48B H 0.1898 0.0763 0.2545 0.079 Uiso 1 1 calc R . .
C49 C 0.46994(13) 0.11968(12) 0.47836(12) 0.0578(7) Uani 1 1 d . . .
H49A H 0.5012 0.0871 0.4868 0.069 Uiso 1 1 calc R . .
H49B H 0.4891 0.1510 0.4624 0.069 Uiso 1 1 calc R . .
C50 C 0.43892(13) 0.19347(12) 0.70653(11) 0.0579(7) Uani 1 1 d . . .
H50A H 0.4522 0.2337 0.7154 0.069 Uiso 1 1 calc R . .
H50B H 0.4685 0.1706 0.7417 0.069 Uiso 1 1 calc R . .
C51 C 0.15037(16) 0.16150(15) 0.67000(15) 0.0787(9) Uani 1 1 d . . .
H51A H 0.1313 0.1970 0.6789 0.094 Uiso 1 1 calc R . .
H51B H 0.1463 0.1317 0.6978 0.094 Uiso 1 1 calc R . .
C52 C 0.25471(17) 0.02383(16) 0.51457(15) 0.0825(10) Uani 1 1 d . . .
H52A H 0.2049 0.0243 0.4955 0.099 Uiso 1 1 calc R . .
H52B H 0.2715 0.0147 0.4822 0.099 Uiso 1 1 calc R . .
C53 C 0.27974(15) 0.08247(15) 0.54008(14) 0.0797(9) Uani 1 1 d . . .
H53A H 0.3296 0.0823 0.5585 0.096 Uiso 1 1 calc R . .
H53B H 0.2635 0.0915 0.5728 0.096 Uiso 1 1 calc R . .
C54 C 0.25548(15) 0.12892(15) 0.49028(14) 0.0742(9) Uani 1 1 d . . .
H54A H 0.2769 0.1234 0.4605 0.089 Uiso 1 1 calc R . .
H54B H 0.2061 0.1262 0.4680 0.089 Uiso 1 1 calc R . .
C55 C 0.27373(16) 0.18674(16) 0.51974(15) 0.0829(10) Uani 1 1 d . . .
H55A H 0.2493 0.1927 0.5471 0.099 Uiso 1 1 calc R . .
H55B H 0.3225 0.1873 0.5455 0.099 Uiso 1 1 calc R . .


_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
O13 C56 1.384(3) . ?
O13 C98 1.409(4) . ?
O14 C59 1.383(3) . ?
O14 C99 1.412(3) . ?
O15 C65 1.378(3) . ?
O15 C100 1.404(4) . ?
O16 C62 1.385(3) . ?
O16 C101 1.410(3) . ?
O17 C68 1.387(3) . ?
O17 C102 1.412(4) . ?
O18 C71 1.376(3) . ?
O18 C103 1.418(4) . ?
O19 C77 1.377(3) . ?
O19 C104 1.432(4) . ?
O20 C74 1.375(3) . ?
O20 C105 1.380(4) . ?
O21 C91 1.341(3) . ?
O21 C94 1.451(3) . ?
O22 C92 1.374(3) . ?
O22 C84 1.408(3) . ?
O23 C86 1.336(3) . ?
O23 C97 1.460(4) . ?
O24 C89 1.364(3) . ?
O24 C81 1.414(3) . ?
N5 C90 1.309(4) . ?
N5 C93 1.340(4) . ?
N6 C92 1.306(3) . ?
N6 C91 1.311(3) . ?
N7 C88 1.315(4) . ?
N7 C87 1.332(4) . ?
N8 C89 1.320(3) . ?
N8 C86 1.324(3) . ?
C56 C61 1.370(4) . ?
C56 C57 1.396(3) . ?
C57 C58 1.378(3) . ?
C57 C108 1.506(4) . ?
C58 C59 1.379(3) . ?
C58 H58A 0.9300 . ?
C59 C60 1.390(3) . ?
C60 C61 1.389(3) . ?
C60 C107 1.517(3) . ?
C61 H61A 0.9300 . ?
C62 C63 1.378(4) . ?
C62 C67 1.390(4) . ?
C63 C64 1.379(4) . ?
C63 H63A 0.9300 . ?
C64 C65 1.384(4) . ?
C64 C109 1.517(4) . ?
C65 C66 1.380(4) . ?
C66 C67 1.397(4) . ?
C66 H66A 0.9300 . ?
C67 C108 1.510(4) . ?
C68 C69 1.375(4) . ?
C68 C73 1.379(4) . ?
C69 C70 1.385(3) . ?
C69 H69A 0.9300 . ?
C70 C71 1.383(3) . ?
C70 C110 1.507(3) . ?
C71 C72 1.389(4) . ?
C72 C73 1.393(4) . ?
C72 H72A 0.9300 . ?
C73 C109 1.518(4) . ?
C74 C79 1.381(3) . ?
C74 C75 1.389(3) . ?
C75 C76 1.382(3) . ?
C75 C110 1.519(3) . ?
C76 C77 1.379(3) . ?
C76 H76A 0.9300 . ?
C77 C78 1.384(3) . ?
C78 C79 1.392(3) . ?
C78 C106 1.512(3) . ?
C79 H79A 0.9300 . ?
C80 C81 1.382(3) . ?
C80 C85 1.393(3) . ?
C80 H80A 0.9300 . ?
C81 C82 1.377(3) . ?
C82 C83 1.381(3) . ?
C82 C106 1.520(3) . ?
C83 C84 1.383(3) . ?
C83 H83A 0.9300 . ?
C84 C85 1.377(3) . ?
C85 C107 1.509(3) . ?
C86 C87 1.377(4) . ?
C87 H87A 0.9300 . ?
C88 C89 1.374(4) . ?
C88 H88A 0.9300 . ?
C90 C91 1.381(4) . ?
C90 H90A 0.9300 . ?
C92 C93 1.380(4) . ?
C93 H93A 0.9300 . ?
C94 C95 1.486(4) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.511(4) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.483(4) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?
C102 H10I 0.9600 . ?
C103 H10J 0.9600 . ?
C103 H10K 0.9600 . ?
C103 H10L 0.9600 . ?
C104 H10M 0.9600 . ?
C104 H10N 0.9600 . ?
C104 H10O 0.9600 . ?
C105 H10P 0.9600 . ?
C105 H10Q 0.9600 . ?
C105 H10R 0.9600 . ?
C106 H10S 0.9700 . ?
C106 H10T 0.9700 . ?
C107 H10U 0.9700 . ?
C107 H10V 0.9700 . ?
C108 H10W 0.9700 . ?
C108 H10X 0.9700 . ?
C109 H10Y 0.9700 . ?
C109 H10Z 0.9700 . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
O1 C4 1.368(3) . ?
O1 C39 1.392(4) . ?
O2 C1 1.369(3) . ?
O2 C40 1.399(3) . ?
O3 C41 1.369(4) . ?
O3 C7 1.382(3) . ?
O4 C10 1.378(3) . ?
O4 C42 1.418(3) . ?
O5 C13 1.375(3) . ?
O5 C43 1.418(3) . ?
O6 C16 1.372(3) . ?
O6 C44 1.411(3) . ?
O7 C45 1.347(4) . ?
O7 C22 1.382(4) . ?
O8 C19 1.360(3) . ?
O8 C46 1.401(3) . ?
O9 C38 1.328(4) . ?
O9 C52 1.446(4) . ?
O10 C35 1.358(4) . ?
O10 C28 1.417(3) . ?
O11 C33 1.337(4) . ?
O11 C55 1.452(4) . ?
O12 C32 1.359(3) . ?
O12 C25 1.403(3) . ?
N1 C37 1.296(5) . ?
N1 C36 1.323(5) . ?
N2 C35 1.309(4) . ?
N2 C38 1.322(4) . ?
N3 C32 1.311(4) . ?
N3 C33 1.320(4) . ?
N4 C34 1.333(5) . ?
N4 C31 1.344(5) . ?
C1 C6 1.374(3) . ?
C1 C2 1.391(4) . ?
C2 C3 1.398(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(4) . ?
C3 C48 1.516(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.380(4) . ?
C5 H5A 0.9300 . ?
C6 C47 1.522(4) . ?
C7 C12 1.374(4) . ?
C7 C8 1.388(4) . ?
C8 C9 1.378(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(3) . ?
C9 C49 1.526(3) . ?
C10 C11 1.383(4) . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 C48 1.511(4) . ?
C13 C18 1.375(4) . ?
C13 C14 1.392(3) . ?
C14 C15 1.384(3) . ?
C14 C49 1.516(4) . ?
C15 C16 1.391(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.384(3) . ?
C17 C18 1.385(3) . ?
C17 C50 1.517(3) . ?
C18 H18A 0.9300 . ?
C19 C24 1.379(4) . ?
C19 C20 1.402(4) . ?
C20 C21 1.380(4) . ?
C20 C50 1.519(4) . ?
C21 C22 1.387(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.391(4) . ?
C23 C24 1.376(4) . ?
C23 C51 1.521(4) . ?
C24 H24A 0.9300 . ?
C25 C30 1.373(4) . ?
C25 C26 1.379(4) . ?
C26 C27 1.394(4) . ?
C26 C47 1.513(4) . ?
C27 C28 1.379(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.381(4) . ?
C29 C30 1.392(4) . ?
C29 C51 1.525(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9300 . ?
C33 C34 1.376(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.374(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.404(5) . ?
C37 H37A 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.491(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.514(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.482(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?

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
C56 O13 C98 118.9(3) . . ?
C59 O14 C99 118.3(2) . . ?
C65 O15 C100 118.3(3) . . ?
C62 O16 C101 117.4(2) . . ?
C68 O17 C102 117.8(2) . . ?
C71 O18 C103 118.2(2) . . ?
C77 O19 C104 117.0(2) . . ?
C74 O20 C105 118.8(2) . . ?
C91 O21 C94 115.9(2) . . ?
C92 O22 C84 115.49(18) . . ?
C86 O23 C97 116.8(2) . . ?
C89 O24 C81 118.32(19) . . ?
C90 N5 C93 117.8(3) . . ?
C92 N6 C91 116.7(2) . . ?
C88 N7 C87 117.3(3) . . ?
C89 N8 C86 115.7(2) . . ?
C61 C56 O13 123.8(2) . . ?
C61 C56 C57 120.9(3) . . ?
O13 C56 C57 115.3(2) . . ?
C58 C57 C56 117.2(2) . . ?
C58 C57 C108 120.2(2) . . ?
C56 C57 C108 122.7(2) . . ?
C57 C58 C59 122.4(2) . . ?
C57 C58 H58A 118.8 . . ?
C59 C58 H58A 118.8 . . ?
C58 C59 O14 123.9(2) . . ?
C58 C59 C60 120.1(2) . . ?
O14 C59 C60 116.0(2) . . ?
C61 C60 C59 117.9(2) . . ?
C61 C60 C107 120.9(2) . . ?
C59 C60 C107 121.2(2) . . ?
C56 C61 C60 121.6(2) . . ?
C56 C61 H61A 119.2 . . ?
C60 C61 H61A 119.2 . . ?
C63 C62 O16 123.6(2) . . ?
C63 C62 C67 120.6(2) . . ?
O16 C62 C67 115.8(2) . . ?
C62 C63 C64 122.2(3) . . ?
C62 C63 H63A 118.9 . . ?
C64 C63 H63A 118.9 . . ?
C63 C64 C65 117.6(3) . . ?
C63 C64 C109 121.4(3) . . ?
C65 C64 C109 121.0(2) . . ?
O15 C65 C66 123.3(3) . . ?
O15 C65 C64 116.0(3) . . ?
C66 C65 C64 120.7(2) . . ?
C65 C66 C67 121.7(3) . . ?
C65 C66 H66A 119.1 . . ?
C67 C66 H66A 119.1 . . ?
C62 C67 C66 117.1(3) . . ?
C62 C67 C108 122.0(2) . . ?
C66 C67 C108 120.9(2) . . ?
C69 C68 C73 121.1(2) . . ?
C69 C68 O17 123.4(3) . . ?
C73 C68 O17 115.5(3) . . ?
C68 C69 C70 121.7(3) . . ?
C68 C69 H69A 119.1 . . ?
C70 C69 H69A 119.1 . . ?
C71 C70 C69 117.8(2) . . ?
C71 C70 C110 121.2(2) . . ?
C69 C70 C110 121.0(2) . . ?
O18 C71 C70 116.0(2) . . ?
O18 C71 C72 123.6(2) . . ?
C70 C71 C72 120.4(2) . . ?
C71 C72 C73 121.5(3) . . ?
C71 C72 H72A 119.2 . . ?
C73 C72 H72A 119.2 . . ?
C68 C73 C72 117.4(3) . . ?
C68 C73 C109 122.2(2) . . ?
C72 C73 C109 120.3(3) . . ?
O20 C74 C79 123.4(2) . . ?
O20 C74 C75 115.6(2) . . ?
C79 C74 C75 121.0(2) . . ?
C76 C75 C74 117.5(2) . . ?
C76 C75 C110 120.9(2) . . ?
C74 C75 C110 121.7(2) . . ?
C77 C76 C75 121.8(2) . . ?
C77 C76 H76A 119.1 . . ?
C75 C76 H76A 119.1 . . ?
O19 C77 C76 122.9(2) . . ?
O19 C77 C78 116.2(2) . . ?
C76 C77 C78 120.9(2) . . ?
C77 C78 C79 117.6(2) . . ?
C77 C78 C106 122.3(2) . . ?
C79 C78 C106 120.1(2) . . ?
C74 C79 C78 121.2(2) . . ?
C74 C79 H79A 119.4 . . ?
C78 C79 H79A 119.4 . . ?
C81 C80 C85 121.0(2) . . ?
C81 C80 H80A 119.5 . . ?
C85 C80 H80A 119.5 . . ?
C82 C81 C80 122.6(2) . . ?
C82 C81 O24 118.5(2) . . ?
C80 C81 O24 118.7(2) . . ?
C81 C82 C83 116.5(2) . . ?
C81 C82 C106 123.8(2) . . ?
C83 C82 C106 119.7(2) . . ?
C82 C83 C84 121.0(2) . . ?
C82 C83 H83A 119.5 . . ?
C84 C83 H83A 119.5 . . ?
C85 C84 C83 122.8(2) . . ?
C85 C84 O22 119.0(2) . . ?
C83 C84 O22 118.3(2) . . ?
C84 C85 C80 116.0(2) . . ?
C84 C85 C107 122.9(2) . . ?
C80 C85 C107 121.1(2) . . ?
N8 C86 O23 119.4(3) . . ?
N8 C86 C87 121.8(3) . . ?
O23 C86 C87 118.8(3) . . ?
N7 C87 C86 121.3(3) . . ?
N7 C87 H87A 119.4 . . ?
C86 C87 H87A 119.4 . . ?
N7 C88 C89 120.5(3) . . ?
N7 C88 H88A 119.8 . . ?
C89 C88 H88A 119.8 . . ?
N8 C89 O24 118.7(2) . . ?
N8 C89 C88 123.4(3) . . ?
O24 C89 C88 117.8(2) . . ?
N5 C90 C91 121.3(3) . . ?
N5 C90 H90A 119.3 . . ?
C91 C90 H90A 119.3 . . ?
N6 C91 O21 120.5(3) . . ?
N6 C91 C90 121.7(3) . . ?
O21 C91 C90 117.8(3) . . ?
N6 C92 O22 118.6(2) . . ?
N6 C92 C93 123.2(3) . . ?
O22 C92 C93 118.1(2) . . ?
N5 C93 C92 119.2(3) . . ?
N5 C93 H93A 120.4 . . ?
C92 C93 H93A 120.4 . . ?
O21 C94 C95 114.1(2) . . ?
O21 C94 H94A 108.7 . . ?
C95 C94 H94A 108.7 . . ?
O21 C94 H94B 108.7 . . ?
C95 C94 H94B 108.7 . . ?
H94A C94 H94B 107.6 . . ?
C94 C95 C96 109.5(3) . . ?
C94 C95 H95A 109.8 . . ?
C96 C95 H95A 109.8 . . ?
C94 C95 H95B 109.8 . . ?
C96 C95 H95B 109.8 . . ?
H95A C95 H95B 108.2 . . ?
C97 C96 C95 110.7(3) . . ?
C97 C96 H96A 109.5 . . ?
C95 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 108.1 . . ?
O23 C97 C96 113.5(3) . . ?
O23 C97 H97A 108.9 . . ?
C96 C97 H97A 108.9 . . ?
O23 C97 H97B 108.9 . . ?
C96 C97 H97B 108.9 . . ?
H97A C97 H97B 107.7 . . ?
O13 C98 H98A 109.5 . . ?
O13 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O13 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O14 C99 H99A 109.5 . . ?
O14 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O14 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O15 C100 H10A 109.5 . . ?
O15 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O15 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O16 C101 H10D 109.5 . . ?
O16 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O16 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
O17 C102 H10G 109.5 . . ?
O17 C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
O17 C102 H10I 109.5 . . ?
H10G C102 H10I 109.5 . . ?
H10H C102 H10I 109.5 . . ?
O18 C103 H10J 109.5 . . ?
O18 C103 H10K 109.5 . . ?
H10J C103 H10K 109.5 . . ?
O18 C103 H10L 109.5 . . ?
H10J C103 H10L 109.5 . . ?
H10K C103 H10L 109.5 . . ?
O19 C104 H10M 109.5 . . ?
O19 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
O19 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
O20 C105 H10P 109.5 . . ?
O20 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
O20 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C78 C106 C82 112.67(19) . . ?
C78 C106 H10S 109.1 . . ?
C82 C106 H10S 109.1 . . ?
C78 C106 H10T 109.1 . . ?
C82 C106 H10T 109.1 . . ?
H10S C106 H10T 107.8 . . ?
C85 C107 C60 112.20(19) . . ?
C85 C107 H10U 109.2 . . ?
C60 C107 H10U 109.2 . . ?
C85 C107 H10V 109.2 . . ?
C60 C107 H10V 109.2 . . ?
H10U C107 H10V 107.9 . . ?
C57 C108 C67 112.9(2) . . ?
C57 C108 H10W 109.0 . . ?
C67 C108 H10W 109.0 . . ?
C57 C108 H10X 109.0 . . ?
C67 C108 H10X 109.0 . . ?
H10W C108 H10X 107.8 . . ?
C64 C109 C73 112.6(2) . . ?
C64 C109 H10Y 109.1 . . ?
C73 C109 H10Y 109.1 . . ?
C64 C109 H10Z 109.1 . . ?
C73 C109 H10Z 109.1 . . ?
H10Y C109 H10Z 107.8 . . ?
C70 C110 C75 112.1(2) . . ?
C70 C110 H11B 109.2 . . ?
C75 C110 H11B 109.2 . . ?
C70 C110 H11C 109.2 . . ?
C75 C110 H11C 109.2 . . ?
H11B C110 H11C 107.9 . . ?
C4 O1 C39 119.6(3) . . ?
C1 O2 C40 120.2(2) . . ?
C41 O3 C7 119.0(2) . . ?
C10 O4 C42 118.3(2) . . ?
C13 O5 C43 117.6(2) . . ?
C16 O6 C44 118.3(2) . . ?
C45 O7 C22 119.9(3) . . ?
C19 O8 C46 118.5(2) . . ?
C38 O9 C52 117.1(2) . . ?
C35 O10 C28 118.0(2) . . ?
C33 O11 C55 116.6(2) . . ?
C32 O12 C25 116.6(2) . . ?
C37 N1 C36 117.4(4) . . ?
C35 N2 C38 115.8(3) . . ?
C32 N3 C33 118.0(3) . . ?
C34 N4 C31 117.7(3) . . ?
O2 C1 C6 116.3(2) . . ?
O2 C1 C2 123.5(2) . . ?
C6 C1 C2 120.2(3) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 C48 121.3(3) . . ?
C2 C3 C48 119.8(2) . . ?
O1 C4 C3 116.8(3) . . ?
O1 C4 C5 123.3(2) . . ?
C3 C4 C5 119.9(3) . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C47 120.7(3) . . ?
C5 C6 C47 120.2(2) . . ?
C12 C7 O3 116.6(2) . . ?
C12 C7 C8 120.8(3) . . ?
O3 C7 C8 122.5(2) . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 118.1(2) . . ?
C8 C9 C49 120.9(2) . . ?
C10 C9 C49 121.0(2) . . ?
O4 C10 C11 123.6(2) . . ?
O4 C10 C9 116.2(2) . . ?
C11 C10 C9 120.2(3) . . ?
C10 C11 C12 121.8(3) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C7 C12 C11 117.6(2) . . ?
C7 C12 C48 122.0(3) . . ?
C11 C12 C48 120.4(2) . . ?
C18 C13 O5 123.8(2) . . ?
C18 C13 C14 120.1(2) . . ?
O5 C13 C14 116.1(2) . . ?
C15 C14 C13 118.2(2) . . ?
C15 C14 C49 120.2(2) . . ?
C13 C14 C49 121.5(2) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
O6 C16 C17 116.2(2) . . ?
O6 C16 C15 123.7(2) . . ?
C17 C16 C15 120.0(2) . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C50 121.3(2) . . ?
C18 C17 C50 120.3(2) . . ?
C13 C18 C17 121.8(2) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
O8 C19 C24 124.7(3) . . ?
O8 C19 C20 115.7(3) . . ?
C24 C19 C20 119.6(3) . . ?
C21 C20 C19 118.0(3) . . ?
C21 C20 C50 121.4(2) . . ?
C19 C20 C50 120.6(2) . . ?
C20 C21 C22 121.2(3) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
O7 C22 C21 122.9(3) . . ?
O7 C22 C23 115.8(3) . . ?
C21 C22 C23 121.3(3) . . ?
C24 C23 C22 116.7(3) . . ?
C24 C23 C51 121.8(3) . . ?
C22 C23 C51 121.5(3) . . ?
C23 C24 C19 123.1(3) . . ?
C23 C24 H24A 118.4 . . ?
C19 C24 H24A 118.4 . . ?
C30 C25 C26 123.5(3) . . ?
C30 C25 O12 118.9(3) . . ?
C26 C25 O12 117.5(3) . . ?
C25 C26 C27 115.7(3) . . ?
C25 C26 C47 123.3(3) . . ?
C27 C26 C47 121.0(3) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C27 C28 C29 122.4(3) . . ?
C27 C28 O10 119.0(3) . . ?
C29 C28 O10 118.6(3) . . ?
C28 C29 C30 116.6(3) . . ?
C28 C29 C51 122.6(3) . . ?
C30 C29 C51 120.8(3) . . ?
C25 C30 C29 120.4(3) . . ?
C25 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
N4 C31 C32 119.4(4) . . ?
N4 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
N3 C32 O12 119.0(3) . . ?
N3 C32 C31 122.7(3) . . ?
O12 C32 C31 118.3(3) . . ?
N3 C33 O11 119.6(3) . . ?
N3 C33 C34 120.8(4) . . ?
O11 C33 C34 119.5(3) . . ?
N4 C34 C33 121.4(4) . . ?
N4 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
N2 C35 O10 118.6(3) . . ?
N2 C35 C36 123.6(3) . . ?
O10 C35 C36 117.8(3) . . ?
N1 C36 C35 120.3(4) . . ?
N1 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
N1 C37 C38 121.8(4) . . ?
N1 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
N2 C38 O9 119.6(3) . . ?
N2 C38 C37 121.0(4) . . ?
O9 C38 C37 119.5(3) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C26 C47 C6 113.3(2) . . ?
C26 C47 H47A 108.9 . . ?
C6 C47 H47A 108.9 . . ?
C26 C47 H47B 108.9 . . ?
C6 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C12 C48 C3 111.4(2) . . ?
C12 C48 H48A 109.3 . . ?
C3 C48 H48A 109.3 . . ?
C12 C48 H48B 109.3 . . ?
C3 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C14 C49 C9 113.0(2) . . ?
C14 C49 H49A 109.0 . . ?
C9 C49 H49A 109.0 . . ?
C14 C49 H49B 109.0 . . ?
C9 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C17 C50 C20 113.1(2) . . ?
C17 C50 H50A 109.0 . . ?
C20 C50 H50A 109.0 . . ?
C17 C50 H50B 109.0 . . ?
C20 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C23 C51 C29 112.2(2) . . ?
C23 C51 H51A 109.2 . . ?
C29 C51 H51A 109.2 . . ?
C23 C51 H51B 109.2 . . ?
C29 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
O9 C52 C53 113.2(3) . . ?
O9 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
O9 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C52 C53 C54 112.2(3) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 109.7(3) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O11 C55 C54 114.1(3) . . ?
O11 C55 H55A 108.7 . . ?
C54 C55 H55A 108.7 . . ?
O11 C55 H55B 108.7 . . ?
C54 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?

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
C98 O13 C56 C61 -5.2(4) . . . . ?
C98 O13 C56 C57 175.5(3) . . . . ?
C61 C56 C57 C58 2.1(4) . . . . ?
O13 C56 C57 C58 -178.5(2) . . . . ?
C61 C56 C57 C108 -177.8(2) . . . . ?
O13 C56 C57 C108 1.6(4) . . . . ?
C56 C57 C58 C59 -2.3(4) . . . . ?
C108 C57 C58 C59 177.5(2) . . . . ?
C57 C58 C59 O14 -178.6(2) . . . . ?
C57 C58 C59 C60 0.6(4) . . . . ?
C99 O14 C59 C58 -9.1(4) . . . . ?
C99 O14 C59 C60 171.7(2) . . . . ?
C58 C59 C60 C61 1.4(3) . . . . ?
O14 C59 C60 C61 -179.4(2) . . . . ?
C58 C59 C60 C107 -177.8(2) . . . . ?
O14 C59 C60 C107 1.4(3) . . . . ?
O13 C56 C61 C60 -179.5(2) . . . . ?
C57 C56 C61 C60 -0.2(4) . . . . ?
C59 C60 C61 C56 -1.6(4) . . . . ?
C107 C60 C61 C56 177.6(2) . . . . ?
C101 O16 C62 C63 -13.8(4) . . . . ?
C101 O16 C62 C67 167.1(3) . . . . ?
O16 C62 C63 C64 -179.1(2) . . . . ?
C67 C62 C63 C64 0.0(4) . . . . ?
C62 C63 C64 C65 -1.0(4) . . . . ?
C62 C63 C64 C109 178.1(2) . . . . ?
C100 O15 C65 C66 10.6(4) . . . . ?
C100 O15 C65 C64 -170.1(2) . . . . ?
C63 C64 C65 O15 -178.3(2) . . . . ?
C109 C64 C65 O15 2.6(3) . . . . ?
C63 C64 C65 C66 1.0(4) . . . . ?
C109 C64 C65 C66 -178.1(2) . . . . ?
O15 C65 C66 C67 179.3(2) . . . . ?
C64 C65 C66 C67 0.0(4) . . . . ?
C63 C62 C67 C66 1.0(4) . . . . ?
O16 C62 C67 C66 -179.9(2) . . . . ?
C63 C62 C67 C108 -177.2(2) . . . . ?
O16 C62 C67 C108 2.0(3) . . . . ?
C65 C66 C67 C62 -1.0(4) . . . . ?
C65 C66 C67 C108 177.2(2) . . . . ?
C102 O17 C68 C69 11.8(4) . . . . ?
C102 O17 C68 C73 -168.5(3) . . . . ?
C73 C68 C69 C70 1.7(4) . . . . ?
O17 C68 C69 C70 -178.6(2) . . . . ?
C68 C69 C70 C71 -1.9(4) . . . . ?
C68 C69 C70 C110 174.8(2) . . . . ?
C103 O18 C71 C70 -177.6(3) . . . . ?
C103 O18 C71 C72 0.2(4) . . . . ?
C69 C70 C71 O18 178.3(2) . . . . ?
C110 C70 C71 O18 1.6(3) . . . . ?
C69 C70 C71 C72 0.5(4) . . . . ?
C110 C70 C71 C72 -176.2(2) . . . . ?
O18 C71 C72 C73 -176.6(2) . . . . ?
C70 C71 C72 C73 1.1(4) . . . . ?
C69 C68 C73 C72 -0.1(4) . . . . ?
O17 C68 C73 C72 -179.8(2) . . . . ?
C69 C68 C73 C109 -177.4(2) . . . . ?
O17 C68 C73 C109 2.9(4) . . . . ?
C71 C72 C73 C68 -1.3(4) . . . . ?
C71 C72 C73 C109 176.0(2) . . . . ?
C105 O20 C74 C79 -4.0(5) . . . . ?
C105 O20 C74 C75 175.1(3) . . . . ?
O20 C74 C75 C76 -179.6(2) . . . . ?
C79 C74 C75 C76 -0.6(4) . . . . ?
O20 C74 C75 C110 1.1(3) . . . . ?
C79 C74 C75 C110 -179.9(2) . . . . ?
C74 C75 C76 C77 -0.2(3) . . . . ?
C110 C75 C76 C77 179.0(2) . . . . ?
C104 O19 C77 C76 9.6(4) . . . . ?
C104 O19 C77 C78 -170.6(2) . . . . ?
C75 C76 C77 O19 -180.0(2) . . . . ?
C75 C76 C77 C78 0.2(4) . . . . ?
O19 C77 C78 C79 -179.2(2) . . . . ?
C76 C77 C78 C79 0.6(3) . . . . ?
O19 C77 C78 C106 1.3(3) . . . . ?
C76 C77 C78 C106 -178.9(2) . . . . ?
O20 C74 C79 C78 -179.5(2) . . . . ?
C75 C74 C79 C78 1.5(4) . . . . ?
C77 C78 C79 C74 -1.5(4) . . . . ?
C106 C78 C79 C74 178.0(2) . . . . ?
C85 C80 C81 C82 3.4(4) . . . . ?
C85 C80 C81 O24 178.5(2) . . . . ?
C89 O24 C81 C82 -117.2(2) . . . . ?
C89 O24 C81 C80 67.5(3) . . . . ?
C80 C81 C82 C83 -0.4(3) . . . . ?
O24 C81 C82 C83 -175.42(19) . . . . ?
C80 C81 C82 C106 -177.7(2) . . . . ?
O24 C81 C82 C106 7.2(3) . . . . ?
C81 C82 C83 C84 -2.9(3) . . . . ?
C106 C82 C83 C84 174.6(2) . . . . ?
C82 C83 C84 C85 3.3(4) . . . . ?
C82 C83 C84 O22 -178.0(2) . . . . ?
C92 O22 C84 C85 -114.0(2) . . . . ?
C92 O22 C84 C83 67.3(3) . . . . ?
C83 C84 C85 C80 -0.2(3) . . . . ?
O22 C84 C85 C80 -178.91(19) . . . . ?
C83 C84 C85 C107 -177.7(2) . . . . ?
O22 C84 C85 C107 3.7(3) . . . . ?
C81 C80 C85 C84 -3.0(3) . . . . ?
C81 C80 C85 C107 174.5(2) . . . . ?
C89 N8 C86 O23 -180.0(3) . . . . ?
C89 N8 C86 C87 -0.4(4) . . . . ?
C97 O23 C86 N8 -6.9(4) . . . . ?
C97 O23 C86 C87 173.5(3) . . . . ?
C88 N7 C87 C86 -0.7(5) . . . . ?
N8 C86 C87 N7 1.1(5) . . . . ?
O23 C86 C87 N7 -179.3(3) . . . . ?
C87 N7 C88 C89 -0.3(4) . . . . ?
C86 N8 C89 O24 176.8(2) . . . . ?
C86 N8 C89 C88 -0.6(4) . . . . ?
C81 O24 C89 N8 11.3(3) . . . . ?
C81 O24 C89 C88 -171.2(2) . . . . ?
N7 C88 C89 N8 1.0(4) . . . . ?
N7 C88 C89 O24 -176.5(2) . . . . ?
C93 N5 C90 C91 -0.3(5) . . . . ?
C92 N6 C91 O21 179.5(2) . . . . ?
C92 N6 C91 C90 -0.2(4) . . . . ?
C94 O21 C91 N6 -8.8(4) . . . . ?
C94 O21 C91 C90 170.9(3) . . . . ?
N5 C90 C91 N6 0.6(5) . . . . ?
N5 C90 C91 O21 -179.0(3) . . . . ?
C91 N6 C92 O22 178.7(2) . . . . ?
C91 N6 C92 C93 -0.6(4) . . . . ?
C84 O22 C92 N6 12.8(3) . . . . ?
C84 O22 C92 C93 -167.8(2) . . . . ?
C90 N5 C93 C92 -0.4(5) . . . . ?
N6 C92 C93 N5 0.9(4) . . . . ?
O22 C92 C93 N5 -178.5(3) . . . . ?
C91 O21 C94 C95 83.9(3) . . . . ?
O21 C94 C95 C96 172.0(2) . . . . ?
C94 C95 C96 C97 169.0(2) . . . . ?
C86 O23 C97 C96 80.2(3) . . . . ?
C95 C96 C97 O23 -176.1(2) . . . . ?
C77 C78 C106 C82 86.6(3) . . . . ?
C79 C78 C106 C82 -92.9(3) . . . . ?
C81 C82 C106 C78 96.2(3) . . . . ?
C83 C82 C106 C78 -81.1(3) . . . . ?
C84 C85 C107 C60 88.2(3) . . . . ?
C80 C85 C107 C60 -89.1(3) . . . . ?
C61 C60 C107 C85 -98.2(3) . . . . ?
C59 C60 C107 C85 81.0(3) . . . . ?
C58 C57 C108 C67 -89.2(3) . . . . ?
C56 C57 C108 C67 90.7(3) . . . . ?
C62 C67 C108 C57 97.7(3) . . . . ?
C66 C67 C108 C57 -80.5(3) . . . . ?
C63 C64 C109 C73 -92.7(3) . . . . ?
C65 C64 C109 C73 86.4(3) . . . . ?
C68 C73 C109 C64 89.2(3) . . . . ?
C72 C73 C109 C64 -88.1(3) . . . . ?
C71 C70 C110 C75 88.3(3) . . . . ?
C69 C70 C110 C75 -88.3(3) . . . . ?
C76 C75 C110 C70 -92.1(3) . . . . ?
C74 C75 C110 C70 87.2(3) . . . . ?
C40 O2 C1 C6 170.2(3) . . . . ?
C40 O2 C1 C2 -9.8(4) . . . . ?
O2 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C1 C2 C3 C48 176.7(2) . . . . ?
C39 O1 C4 C3 -177.0(3) . . . . ?
C39 O1 C4 C5 2.8(4) . . . . ?
C2 C3 C4 O1 -177.7(2) . . . . ?
C48 C3 C4 O1 3.1(3) . . . . ?
C2 C3 C4 C5 2.6(4) . . . . ?
C48 C3 C4 C5 -176.7(2) . . . . ?
O1 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
O2 C1 C6 C5 -179.4(2) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
O2 C1 C6 C47 0.9(3) . . . . ?
C2 C1 C6 C47 -179.0(2) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C4 C5 C6 C47 179.1(2) . . . . ?
C41 O3 C7 C12 154.5(3) . . . . ?
C41 O3 C7 C8 -28.1(4) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
O3 C7 C8 C9 -177.2(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C7 C8 C9 C49 178.9(2) . . . . ?
C42 O4 C10 C11 1.6(4) . . . . ?
C42 O4 C10 C9 -178.7(2) . . . . ?
C8 C9 C10 O4 -178.7(2) . . . . ?
C49 C9 C10 O4 1.1(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C49 C9 C10 C11 -179.2(2) . . . . ?
O4 C10 C11 C12 -179.9(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
O3 C7 C12 C11 178.7(2) . . . . ?
C8 C7 C12 C11 1.2(4) . . . . ?
O3 C7 C12 C48 1.7(4) . . . . ?
C8 C7 C12 C48 -175.8(2) . . . . ?
C10 C11 C12 C7 -1.5(4) . . . . ?
C10 C11 C12 C48 175.6(2) . . . . ?
C43 O5 C13 C18 1.4(4) . . . . ?
C43 O5 C13 C14 -177.1(2) . . . . ?
C18 C13 C14 C15 1.0(3) . . . . ?
O5 C13 C14 C15 179.6(2) . . . . ?
C18 C13 C14 C49 -177.8(2) . . . . ?
O5 C13 C14 C49 0.8(3) . . . . ?
C13 C14 C15 C16 -1.5(3) . . . . ?
C49 C14 C15 C16 177.3(2) . . . . ?
C44 O6 C16 C17 -171.1(2) . . . . ?
C44 O6 C16 C15 6.7(4) . . . . ?
C14 C15 C16 O6 -177.2(2) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
O6 C16 C17 C18 178.9(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
O6 C16 C17 C50 0.6(3) . . . . ?
C15 C16 C17 C50 -177.3(2) . . . . ?
O5 C13 C18 C17 -178.0(2) . . . . ?
C14 C13 C18 C17 0.5(4) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C50 C17 C18 C13 176.8(2) . . . . ?
C46 O8 C19 C24 -4.1(4) . . . . ?
C46 O8 C19 C20 174.2(3) . . . . ?
O8 C19 C20 C21 -177.4(2) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
O8 C19 C20 C50 4.3(3) . . . . ?
C24 C19 C20 C50 -177.2(2) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C50 C20 C21 C22 177.7(2) . . . . ?
C45 O7 C22 C21 -21.6(5) . . . . ?
C45 O7 C22 C23 159.6(4) . . . . ?
C20 C21 C22 O7 179.4(3) . . . . ?
C20 C21 C22 C23 -1.8(4) . . . . ?
O7 C22 C23 C24 -177.6(3) . . . . ?
C21 C22 C23 C24 3.5(4) . . . . ?
O7 C22 C23 C51 3.1(4) . . . . ?
C21 C22 C23 C51 -175.8(3) . . . . ?
C22 C23 C24 C19 -3.1(4) . . . . ?
C51 C23 C24 C19 176.2(3) . . . . ?
O8 C19 C24 C23 179.1(3) . . . . ?
C20 C19 C24 C23 0.8(4) . . . . ?
C32 O12 C25 C30 68.5(3) . . . . ?
C32 O12 C25 C26 -114.1(3) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
O12 C25 C26 C27 -178.0(2) . . . . ?
C30 C25 C26 C47 -179.6(2) . . . . ?
O12 C25 C26 C47 3.2(4) . . . . ?
C25 C26 C27 C28 -1.7(4) . . . . ?
C47 C26 C27 C28 177.1(2) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C26 C27 C28 O10 179.3(2) . . . . ?
C35 O10 C28 C27 68.7(3) . . . . ?
C35 O10 C28 C29 -113.5(3) . . . . ?
C27 C28 C29 C30 1.1(4) . . . . ?
O10 C28 C29 C30 -176.6(2) . . . . ?
C27 C28 C29 C51 -177.0(2) . . . . ?
O10 C28 C29 C51 5.3(4) . . . . ?
C26 C25 C30 C29 3.6(4) . . . . ?
O12 C25 C30 C29 -179.2(2) . . . . ?
C28 C29 C30 C25 -3.6(4) . . . . ?
C51 C29 C30 C25 174.6(2) . . . . ?
C34 N4 C31 C32 0.2(5) . . . . ?
C33 N3 C32 O12 178.2(3) . . . . ?
C33 N3 C32 C31 -0.3(4) . . . . ?
C25 O12 C32 N3 10.2(4) . . . . ?
C25 O12 C32 C31 -171.3(3) . . . . ?
N4 C31 C32 N3 -0.6(5) . . . . ?
N4 C31 C32 O12 -179.1(3) . . . . ?
C32 N3 C33 O11 -177.2(3) . . . . ?
C32 N3 C33 C34 1.5(4) . . . . ?
C55 O11 C33 N3 -7.0(4) . . . . ?
C55 O11 C33 C34 174.3(3) . . . . ?
C31 N4 C34 C33 1.0(6) . . . . ?
N3 C33 C34 N4 -1.9(5) . . . . ?
O11 C33 C34 N4 176.8(3) . . . . ?
C38 N2 C35 O10 178.9(2) . . . . ?
C38 N2 C35 C36 -1.6(4) . . . . ?
C28 O10 C35 N2 4.1(4) . . . . ?
C28 O10 C35 C36 -175.4(3) . . . . ?
C37 N1 C36 C35 -0.4(5) . . . . ?
N2 C35 C36 N1 1.2(5) . . . . ?
O10 C35 C36 N1 -179.3(3) . . . . ?
C36 N1 C37 C38 0.3(5) . . . . ?
C35 N2 C38 O9 -178.3(3) . . . . ?
C35 N2 C38 C37 1.3(4) . . . . ?
C52 O9 C38 N2 -4.6(4) . . . . ?
C52 O9 C38 C37 175.8(3) . . . . ?
N1 C37 C38 N2 -0.8(5) . . . . ?
N1 C37 C38 O9 178.9(3) . . . . ?
C25 C26 C47 C6 88.6(3) . . . . ?
C27 C26 C47 C6 -90.1(3) . . . . ?
C1 C6 C47 C26 82.2(3) . . . . ?
C5 C6 C47 C26 -97.5(3) . . . . ?
C7 C12 C48 C3 96.5(3) . . . . ?
C11 C12 C48 C3 -80.4(3) . . . . ?
C4 C3 C48 C12 92.1(3) . . . . ?
C2 C3 C48 C12 -87.1(3) . . . . ?
C15 C14 C49 C9 -92.8(3) . . . . ?
C13 C14 C49 C9 86.0(3) . . . . ?
C8 C9 C49 C14 -95.9(3) . . . . ?
C10 C9 C49 C14 84.3(3) . . . . ?
C16 C17 C50 C20 95.3(3) . . . . ?
C18 C17 C50 C20 -82.9(3) . . . . ?
C21 C20 C50 C17 -92.3(3) . . . . ?
C19 C20 C50 C17 85.9(3) . . . . ?
C24 C23 C51 C29 -92.4(4) . . . . ?
C22 C23 C51 C29 86.9(3) . . . . ?
C28 C29 C51 C23 96.4(3) . . . . ?
C30 C29 C51 C23 -81.7(3) . . . . ?
C38 O9 C52 C53 78.7(3) . . . . ?
O9 C52 C53 C54 -179.1(2) . . . . ?
C52 C53 C54 C55 172.3(3) . . . . ?
C33 O11 C55 C54 80.6(3) . . . . ?
C53 C54 C55 O11 174.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.034


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.021 -0.073 0.230 129 47 ' '
2 0.021 0.073 0.770 129 47 ' '
3 0.021 0.427 0.270 129 47 ' '
4 -0.021 0.573 0.730 129 47 ' '
5 0.499 0.127 0.265 133 47 ' '
6 0.499 0.373 0.764 133 47 ' '
7 0.501 0.627 0.235 133 48 ' '
8 0.501 0.873 0.735 133 48 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_z_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1811903'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 N4 O12'
_chemical_formula_weight         1049.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.9894(6)
_cell_length_b                   21.2887(10)
_cell_length_c                   21.7173(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.300(2)
_cell_angle_gamma                90.00
_cell_volume                     5533.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3272
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      19.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2232
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9776
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64552
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9755
_reflns_number_gt                4337
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.4095P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9755
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1089(2) 0.69036(11) 0.15820(11) 0.0818(7) Uani 1 1 d . . .
O2 O 0.4983(2) 0.57747(11) 0.24838(10) 0.0767(7) Uani 1 1 d . . .
O3 O 0.72723(19) 0.75233(10) 0.36310(10) 0.0709(7) Uani 1 1 d . . .
O4 O 0.26711(19) 0.74565(11) 0.36463(10) 0.0756(7) Uani 1 1 d . . .
O5 O 0.83717(18) 0.90863(10) 0.21118(10) 0.0658(6) Uani 1 1 d . . .
O6 O 0.48013(18) 0.95986(10) 0.35237(10) 0.0686(6) Uani 1 1 d . . .
O7 O 0.6721(2) 0.84883(11) -0.00257(10) 0.0748(7) Uani 1 1 d . . .
O8 O 0.47338(19) 1.02907(10) 0.13672(10) 0.0680(6) Uani 1 1 d . . .
O9 O 0.20670(18) 0.85832(10) -0.00335(10) 0.0656(6) Uani 1 1 d . . .
O10 O 0.46966(17) 0.64855(10) 0.04088(10) 0.0639(6) Uani 1 1 d . . .
O11 O 0.7506(2) 0.52639(12) -0.02226(14) 0.1008(9) Uani 1 1 d . . .
O12 O 0.2128(2) 0.89047(12) 0.20598(12) 0.0883(8) Uani 1 1 d . . .
N1 N 0.5154(3) 0.58544(16) -0.11005(15) 0.0905(10) Uani 1 1 d . . .
N2 N 0.6056(2) 0.58661(12) 0.01035(13) 0.0617(7) Uani 1 1 d . . .
N3 N 0.0608(3) 0.97101(16) 0.0837(2) 0.0979(11) Uani 1 1 d . . .
N4 N 0.2083(2) 0.87201(12) 0.10136(14) 0.0574(7) Uani 1 1 d . . .
C1 C 0.4013(3) 0.60412(14) 0.22411(15) 0.0521(8) Uani 1 1 d . . .
C2 C 0.3692(2) 0.60535(13) 0.16198(14) 0.0503(8) Uani 1 1 d . . .
H2A H 0.4142 0.5856 0.1344 0.060 Uiso 1 1 calc R . .
C3 C 0.2728(3) 0.63491(13) 0.13940(14) 0.0484(8) Uani 1 1 d . . .
C4 C 0.2052(3) 0.66212(14) 0.18226(17) 0.0564(9) Uani 1 1 d . . .
C5 C 0.2368(3) 0.66021(14) 0.24453(16) 0.0597(9) Uani 1 1 d . . .
H5A H 0.1904 0.6783 0.2725 0.072 Uiso 1 1 calc R . .
C6 C 0.3352(3) 0.63221(14) 0.26642(15) 0.0550(8) Uani 1 1 d . . .
C7 C 0.6127(3) 0.74874(16) 0.36396(14) 0.0547(8) Uani 1 1 d . . .
C8 C 0.5526(3) 0.69486(15) 0.35074(14) 0.0582(9) Uani 1 1 d . . .
H8A H 0.5903 0.6582 0.3413 0.070 Uiso 1 1 calc R . .
C9 C 0.4373(3) 0.69393(15) 0.35111(13) 0.0556(9) Uani 1 1 d . . .
C10 C 0.3825(3) 0.74899(16) 0.36595(14) 0.0554(8) Uani 1 1 d . . .
C11 C 0.4428(3) 0.80270(15) 0.38060(13) 0.0527(8) Uani 1 1 d . . .
H11A H 0.4051 0.8389 0.3913 0.063 Uiso 1 1 calc R . .
C12 C 0.5587(3) 0.80392(14) 0.37970(12) 0.0484(8) Uani 1 1 d . . .
C13 C 0.7496(2) 0.92144(14) 0.24834(15) 0.0494(8) Uani 1 1 d . . .
C14 C 0.7326(2) 0.88940(14) 0.30199(14) 0.0507(8) Uani 1 1 d . . .
H14A H 0.7833 0.8585 0.3152 0.061 Uiso 1 1 calc R . .
C15 C 0.6423(2) 0.90196(14) 0.33674(13) 0.0468(8) Uani 1 1 d . . .
C16 C 0.5696(3) 0.94907(14) 0.31631(15) 0.0504(8) Uani 1 1 d . . .
C17 C 0.5892(3) 0.98288(13) 0.26348(14) 0.0506(8) Uani 1 1 d . . .
H17A H 0.5414 1.0156 0.2515 0.061 Uiso 1 1 calc R . .
C18 C 0.6782(2) 0.96900(14) 0.22821(13) 0.0456(7) Uani 1 1 d . . .
C19 C 0.6235(3) 0.89396(15) 0.03300(14) 0.0543(8) Uani 1 1 d . . .
C20 C 0.5105(3) 0.90386(15) 0.02147(14) 0.0530(8) Uani 1 1 d . . .
C21 C 0.4593(3) 0.94946(15) 0.05589(14) 0.0561(9) Uani 1 1 d . . .
H21A H 0.3837 0.9578 0.0481 0.067 Uiso 1 1 calc R . .
C22 C 0.5191(3) 0.98265(14) 0.10159(14) 0.0510(8) Uani 1 1 d . . .
C23 C 0.6315(3) 0.97130(14) 0.11458(13) 0.0484(8) Uani 1 1 d . . .
C24 C 0.6829(3) 0.92732(15) 0.07897(14) 0.0550(8) Uani 1 1 d . . .
H24A H 0.7590 0.9199 0.0860 0.066 Uiso 1 1 calc R . .
C25 C 0.3867(3) 0.80929(15) -0.00451(13) 0.0512(8) Uani 1 1 d . . .
C26 C 0.4489(3) 0.75468(16) 0.00521(13) 0.0537(8) Uani 1 1 d . . .
H26A H 0.5239 0.7544 -0.0037 0.064 Uiso 1 1 calc R . .
C27 C 0.4015(3) 0.70097(15) 0.02779(13) 0.0491(8) Uani 1 1 d . . .
C28 C 0.2906(2) 0.69778(14) 0.04250(13) 0.0465(8) Uani 1 1 d . . .
C29 C 0.2278(3) 0.75183(14) 0.03146(13) 0.0502(8) Uani 1 1 d . . .
H29A H 0.1523 0.7519 0.0392 0.060 Uiso 1 1 calc R . .
C30 C 0.2759(3) 0.80563(15) 0.00911(13) 0.0520(8) Uani 1 1 d . . .
C31 C 0.4677(3) 0.61769(17) -0.06587(17) 0.0727(11) Uani 1 1 d . . .
H31A H 0.4025 0.6403 -0.0754 0.087 Uiso 1 1 calc R . .
C32 C 0.5133(3) 0.61789(14) -0.00693(16) 0.0547(8) Uani 1 1 d . . .
C33 C 0.6530(3) 0.55590(16) -0.0339(2) 0.0715(10) Uani 1 1 d . . .
C34 C 0.6082(4) 0.55487(18) -0.0941(2) 0.0881(12) Uani 1 1 d . . .
H34A H 0.6442 0.5322 -0.1237 0.106 Uiso 1 1 calc R . .
C35 C 0.1701(3) 0.88963(16) 0.04614(18) 0.0595(9) Uani 1 1 d . . .
C36 C 0.0965(3) 0.93896(18) 0.0366(2) 0.0853(12) Uani 1 1 d . . .
H36A H 0.0717 0.9498 -0.0033 0.102 Uiso 1 1 calc R . .
C37 C 0.0978(3) 0.95448(18) 0.1394(2) 0.0875(13) Uani 1 1 d . . .
H37A H 0.0732 0.9760 0.1733 0.105 Uiso 1 1 calc R . .
C38 C 0.1739(3) 0.90478(17) 0.14864(19) 0.0688(10) Uani 1 1 d . . .
C39 C 0.2430(3) 0.63924(13) 0.07083(14) 0.0555(9) Uani 1 1 d . . .
H39A H 0.1623 0.6395 0.0640 0.067 Uiso 1 1 calc R . .
H39B H 0.2714 0.6025 0.0505 0.067 Uiso 1 1 calc R . .
C40 C 0.3711(3) 0.63507(15) 0.33442(15) 0.0684(10) Uani 1 1 d . . .
H40A H 0.4164 0.5985 0.3452 0.082 Uiso 1 1 calc R . .
H40B H 0.3053 0.6337 0.3584 0.082 Uiso 1 1 calc R . .
C41 C 0.6226(3) 0.86374(14) 0.39409(13) 0.0565(9) Uani 1 1 d . . .
H41A H 0.6941 0.8533 0.4147 0.068 Uiso 1 1 calc R . .
H41B H 0.5813 0.8890 0.4222 0.068 Uiso 1 1 calc R . .
C42 C 0.6940(3) 1.00337(14) 0.16798(13) 0.0565(9) Uani 1 1 d . . .
H42A H 0.6675 1.0462 0.1713 0.068 Uiso 1 1 calc R . .
H42B H 0.7730 1.0049 0.1605 0.068 Uiso 1 1 calc R . .
C43 C 0.4414(3) 0.86827(15) -0.02752(14) 0.0643(9) Uani 1 1 d . . .
H43A H 0.4890 0.8569 -0.0604 0.077 Uiso 1 1 calc R . .
H43B H 0.3836 0.8960 -0.0450 0.077 Uiso 1 1 calc R . .
C44 C 0.0348(3) 0.7148(2) 0.2004(2) 0.1267(19) Uani 1 1 d . . .
H44A H -0.0285 0.7333 0.1782 0.190 Uiso 1 1 calc R . .
H44B H 0.0725 0.7463 0.2255 0.190 Uiso 1 1 calc R . .
H44C H 0.0101 0.6816 0.2262 0.190 Uiso 1 1 calc R . .
C45 C 0.5666(3) 0.54547(18) 0.20839(18) 0.0884(12) Uani 1 1 d . . .
H45A H 0.6309 0.5292 0.2314 0.133 Uiso 1 1 calc R . .
H45B H 0.5901 0.5739 0.1774 0.133 Uiso 1 1 calc R . .
H45C H 0.5254 0.5114 0.1890 0.133 Uiso 1 1 calc R . .
C46 C 0.7861(3) 0.69884(18) 0.34285(16) 0.0879(12) Uani 1 1 d . . .
H46A H 0.8647 0.7076 0.3448 0.132 Uiso 1 1 calc R . .
H46B H 0.7613 0.6891 0.3011 0.132 Uiso 1 1 calc R . .
H46C H 0.7719 0.6637 0.3690 0.132 Uiso 1 1 calc R . .
C47 C 0.2065(3) 0.7982(2) 0.38363(19) 0.1017(14) Uani 1 1 d . . .
H47A H 0.1280 0.7889 0.3800 0.153 Uiso 1 1 calc R . .
H47B H 0.2218 0.8335 0.3580 0.153 Uiso 1 1 calc R . .
H47C H 0.2282 0.8079 0.4258 0.153 Uiso 1 1 calc R . .
C48 C 0.9107(3) 0.85956(18) 0.22907(19) 0.0931(13) Uani 1 1 d . . .
H48A H 0.9668 0.8555 0.1995 0.140 Uiso 1 1 calc R . .
H48B H 0.8697 0.8210 0.2310 0.140 Uiso 1 1 calc R . .
H48C H 0.9458 0.8687 0.2689 0.140 Uiso 1 1 calc R . .
C49 C 0.3963(3) 1.00168(18) 0.33040(17) 0.0879(12) Uani 1 1 d . . .
H49A H 0.3395 1.0044 0.3597 0.132 Uiso 1 1 calc R . .
H49B H 0.3638 0.9867 0.2917 0.132 Uiso 1 1 calc R . .
H49C H 0.4283 1.0425 0.3248 0.132 Uiso 1 1 calc R . .
C50 C 0.7913(3) 0.84479(18) 0.00174(16) 0.0867(12) Uani 1 1 d . . .
H50A H 0.8149 0.8118 -0.0246 0.130 Uiso 1 1 calc R . .
H50B H 0.8165 0.8359 0.0436 0.130 Uiso 1 1 calc R . .
H50C H 0.8225 0.8840 -0.0108 0.130 Uiso 1 1 calc R . .
C51 C 0.3581(3) 1.03818(19) 0.13196(18) 0.0953(13) Uani 1 1 d . . .
H51A H 0.3385 1.0715 0.1591 0.143 Uiso 1 1 calc R . .
H51B H 0.3212 1.0002 0.1432 0.143 Uiso 1 1 calc R . .
H51C H 0.3351 1.0491 0.0903 0.143 Uiso 1 1 calc R . .
C52 C 0.2850(4) 0.83517(17) 0.21260(17) 0.0844(12) Uani 1 1 d . . .
H52A H 0.2532 0.8019 0.1866 0.101 Uiso 1 1 calc R . .
H52B H 0.2856 0.8208 0.2550 0.101 Uiso 1 1 calc R . .
C53 C 0.4031(3) 0.84589(16) 0.19620(17) 0.0783(11) Uani 1 1 d . . .
H53A H 0.4389 0.8754 0.2251 0.094 Uiso 1 1 calc R . .
H53B H 0.4035 0.8640 0.1552 0.094 Uiso 1 1 calc R . .
C54 C 0.4676(3) 0.78475(17) 0.19791(16) 0.0780(11) Uani 1 1 d . . .
H54A H 0.4818 0.7725 0.2407 0.094 Uiso 1 1 calc R . .
H54B H 0.4210 0.7525 0.1781 0.094 Uiso 1 1 calc R . .
C55 C 0.5763(3) 0.78632(17) 0.16778(17) 0.0782(11) Uani 1 1 d . . .
H55A H 0.6258 0.8155 0.1901 0.094 Uiso 1 1 calc R . .
H55B H 0.5634 0.8022 0.1261 0.094 Uiso 1 1 calc R . .
C56 C 0.6339(4) 0.72310(18) 0.16503(17) 0.0853(12) Uani 1 1 d . . .
H56A H 0.6662 0.7133 0.2059 0.102 Uiso 1 1 calc R . .
H56B H 0.5777 0.6915 0.1547 0.102 Uiso 1 1 calc R . .
C57 C 0.7242(3) 0.7178(2) 0.12009(19) 0.0894(12) Uani 1 1 d . . .
H57A H 0.7834 0.7471 0.1321 0.107 Uiso 1 1 calc R . .
H57B H 0.6936 0.7301 0.0796 0.107 Uiso 1 1 calc R . .
C58 C 0.7745(3) 0.6525(2) 0.11557(19) 0.0899(12) Uani 1 1 d . . .
H58A H 0.7145 0.6219 0.1141 0.108 Uiso 1 1 calc R . .
H58B H 0.8214 0.6445 0.1526 0.108 Uiso 1 1 calc R . .
C59 C 0.8436(3) 0.6431(2) 0.0596(2) 0.0999(14) Uani 1 1 d . . .
H59A H 0.7984 0.6547 0.0229 0.120 Uiso 1 1 calc R . .
H59B H 0.9069 0.6715 0.0629 0.120 Uiso 1 1 calc R . .
C60 C 0.8865(4) 0.5775(3) 0.0514(2) 0.1213(17) Uani 1 1 d . . .
H60A H 0.9324 0.5665 0.0880 0.146 Uiso 1 1 calc R . .
H60B H 0.9348 0.5778 0.0171 0.146 Uiso 1 1 calc R . .
C61 C 0.8010(4) 0.5259(2) 0.0398(2) 0.1100(15) Uani 1 1 d . . .
H61A H 0.8367 0.4856 0.0476 0.132 Uiso 1 1 calc R . .
H61B H 0.7427 0.5306 0.0687 0.132 Uiso 1 1 calc R . .


_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
O1 C4 1.378(3) . ?
O1 C44 1.412(4) . ?
O2 C1 1.371(3) . ?
O2 C45 1.404(4) . ?
O3 C7 1.377(4) . ?
O3 C46 1.423(4) . ?
O4 C10 1.384(4) . ?
O4 C47 1.409(4) . ?
O5 C13 1.388(3) . ?
O5 C48 1.407(4) . ?
O6 C16 1.383(3) . ?
O6 C49 1.406(4) . ?
O7 C19 1.382(4) . ?
O7 C50 1.429(4) . ?
O8 C22 1.381(3) . ?
O8 C51 1.394(4) . ?
O9 C35 1.359(4) . ?
O9 C30 1.412(3) . ?
O10 C32 1.357(3) . ?
O10 C27 1.403(3) . ?
O11 C33 1.339(4) . ?
O11 C61 1.445(5) . ?
O12 C38 1.339(4) . ?
O12 C52 1.464(4) . ?
N1 C34 1.318(4) . ?
N1 C31 1.336(4) . ?
N2 C33 1.318(4) . ?
N2 C32 1.327(4) . ?
N3 C37 1.312(5) . ?
N3 C36 1.321(4) . ?
N4 C35 1.314(4) . ?
N4 C38 1.327(4) . ?
C1 C2 1.382(4) . ?
C1 C6 1.384(4) . ?
C2 C3 1.381(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C39 1.514(4) . ?
C4 C5 1.384(4) . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9300 . ?
C6 C40 1.515(4) . ?
C7 C8 1.376(4) . ?
C7 C12 1.393(4) . ?
C8 C9 1.382(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.391(4) . ?
C9 C40 1.516(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.391(4) . ?
C11 H11A 0.9300 . ?
C12 C41 1.510(4) . ?
C13 C14 1.375(4) . ?
C13 C18 1.380(4) . ?
C14 C15 1.381(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.385(4) . ?
C15 C41 1.518(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.381(4) . ?
C17 H17A 0.9300 . ?
C18 C42 1.520(4) . ?
C19 C20 1.380(4) . ?
C19 C24 1.388(4) . ?
C20 C21 1.390(4) . ?
C20 C43 1.514(4) . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.382(4) . ?
C23 C24 1.381(4) . ?
C23 C42 1.508(4) . ?
C24 H24A 0.9300 . ?
C25 C30 1.380(4) . ?
C25 C26 1.391(4) . ?
C25 C43 1.514(4) . ?
C26 C27 1.380(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.386(4) . ?
C28 C29 1.388(4) . ?
C28 C39 1.516(4) . ?
C29 C30 1.383(4) . ?
C29 H29A 0.9300 . ?
C31 C32 1.363(4) . ?
C31 H31A 0.9300 . ?
C33 C34 1.384(5) . ?
C34 H34A 0.9300 . ?
C35 C36 1.380(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.404(5) . ?
C37 H37A 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C53 1.496(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.514(5) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.491(5) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.516(5) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.503(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.519(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.524(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.503(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 C61 1.512(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?

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
C4 O1 C44 117.3(3) . . ?
C1 O2 C45 118.3(3) . . ?
C7 O3 C46 118.2(3) . . ?
C10 O4 C47 119.0(3) . . ?
C13 O5 C48 117.9(3) . . ?
C16 O6 C49 118.4(3) . . ?
C19 O7 C50 117.2(3) . . ?
C22 O8 C51 118.8(3) . . ?
C35 O9 C30 116.8(2) . . ?
C32 O10 C27 118.3(2) . . ?
C33 O11 C61 119.5(3) . . ?
C38 O12 C52 116.5(3) . . ?
C34 N1 C31 117.1(3) . . ?
C33 N2 C32 115.5(3) . . ?
C37 N3 C36 117.9(4) . . ?
C35 N4 C38 116.7(3) . . ?
O2 C1 C2 124.4(3) . . ?
O2 C1 C6 115.4(3) . . ?
C2 C1 C6 120.1(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C39 121.5(3) . . ?
C4 C3 C39 121.1(3) . . ?
O1 C4 C5 124.1(3) . . ?
O1 C4 C3 115.8(3) . . ?
C5 C4 C3 120.2(3) . . ?
C6 C5 C4 122.0(3) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C40 120.5(3) . . ?
C1 C6 C40 121.5(3) . . ?
C8 C7 O3 123.7(3) . . ?
C8 C7 C12 120.6(3) . . ?
O3 C7 C12 115.8(3) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C8 C9 C10 118.4(3) . . ?
C8 C9 C40 121.4(3) . . ?
C10 C9 C40 120.3(3) . . ?
C11 C10 O4 123.8(3) . . ?
C11 C10 C9 120.2(3) . . ?
O4 C10 C9 115.9(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C11 C12 C7 117.8(3) . . ?
C11 C12 C41 120.6(3) . . ?
C7 C12 C41 121.6(3) . . ?
C14 C13 C18 120.9(3) . . ?
C14 C13 O5 123.3(3) . . ?
C18 C13 O5 115.9(3) . . ?
C13 C14 C15 121.7(3) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 C41 120.6(3) . . ?
C16 C15 C41 121.8(3) . . ?
O6 C16 C17 123.8(3) . . ?
O6 C16 C15 115.7(3) . . ?
C17 C16 C15 120.5(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C13 C18 C17 117.8(3) . . ?
C13 C18 C42 121.3(3) . . ?
C17 C18 C42 120.9(3) . . ?
C20 C19 O7 116.5(3) . . ?
C20 C19 C24 120.6(3) . . ?
O7 C19 C24 122.9(3) . . ?
C19 C20 C21 118.0(3) . . ?
C19 C20 C43 122.9(3) . . ?
C21 C20 C43 119.1(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
O8 C22 C23 115.2(3) . . ?
O8 C22 C21 123.7(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 117.7(3) . . ?
C24 C23 C42 121.3(3) . . ?
C22 C23 C42 120.9(3) . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24A 119.2 . . ?
C19 C24 H24A 119.2 . . ?
C30 C25 C26 115.8(3) . . ?
C30 C25 C43 123.9(3) . . ?
C26 C25 C43 120.3(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 122.9(3) . . ?
C26 C27 O10 118.9(3) . . ?
C28 C27 O10 118.0(3) . . ?
C27 C28 C29 115.9(3) . . ?
C27 C28 C39 121.5(3) . . ?
C29 C28 C39 122.6(3) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C25 C30 C29 123.2(3) . . ?
C25 C30 O9 118.5(3) . . ?
C29 C30 O9 118.2(3) . . ?
N1 C31 C32 120.7(3) . . ?
N1 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
N2 C32 O10 112.2(3) . . ?
N2 C32 C31 123.2(3) . . ?
O10 C32 C31 124.7(3) . . ?
N2 C33 O11 120.3(4) . . ?
N2 C33 C34 122.4(3) . . ?
O11 C33 C34 117.2(4) . . ?
N1 C34 C33 121.1(4) . . ?
N1 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
N4 C35 O9 118.1(3) . . ?
N4 C35 C36 122.7(4) . . ?
O9 C35 C36 119.2(3) . . ?
N3 C36 C35 120.7(4) . . ?
N3 C36 H36A 119.7 . . ?
C35 C36 H36A 119.7 . . ?
N3 C37 C38 121.1(4) . . ?
N3 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
N4 C38 O12 119.6(3) . . ?
N4 C38 C37 121.0(4) . . ?
O12 C38 C37 119.5(4) . . ?
C3 C39 C28 112.1(2) . . ?
C3 C39 H39A 109.2 . . ?
C28 C39 H39A 109.2 . . ?
C3 C39 H39B 109.2 . . ?
C28 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
C6 C40 C9 112.4(2) . . ?
C6 C40 H40A 109.1 . . ?
C9 C40 H40A 109.1 . . ?
C6 C40 H40B 109.1 . . ?
C9 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C12 C41 C15 112.5(2) . . ?
C12 C41 H41A 109.1 . . ?
C15 C41 H41A 109.1 . . ?
C12 C41 H41B 109.1 . . ?
C15 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C23 C42 C18 111.3(2) . . ?
C23 C42 H42A 109.4 . . ?
C18 C42 H42A 109.4 . . ?
C23 C42 H42B 109.4 . . ?
C18 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C20 C43 C25 114.4(2) . . ?
C20 C43 H43A 108.7 . . ?
C25 C43 H43A 108.7 . . ?
C20 C43 H43B 108.7 . . ?
C25 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O3 C46 H46A 109.5 . . ?
O3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O3 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 H48A 109.5 . . ?
O5 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O5 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C49 H49A 109.5 . . ?
O6 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O6 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O12 C52 C53 114.6(3) . . ?
O12 C52 H52A 108.6 . . ?
C53 C52 H52A 108.6 . . ?
O12 C52 H52B 108.6 . . ?
C53 C52 H52B 108.6 . . ?
H52A C52 H52B 107.6 . . ?
C52 C53 C54 110.6(3) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C55 C54 C53 115.4(3) . . ?
C55 C54 H54A 108.4 . . ?
C53 C54 H54A 108.4 . . ?
C55 C54 H54B 108.4 . . ?
C53 C54 H54B 108.4 . . ?
H54A C54 H54B 107.5 . . ?
C54 C55 C56 114.2(3) . . ?
C54 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
C54 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C57 C56 C55 116.1(3) . . ?
C57 C56 H56A 108.3 . . ?
C55 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C55 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 114.4(3) . . ?
C56 C57 H57A 108.6 . . ?
C58 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
C58 C57 H57B 108.6 . . ?
H57A C57 H57B 107.6 . . ?
C57 C58 C59 114.1(4) . . ?
C57 C58 H58A 108.7 . . ?
C59 C58 H58A 108.7 . . ?
C57 C58 H58B 108.7 . . ?
C59 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C60 C59 C58 115.1(4) . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C58 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 C61 117.4(4) . . ?
C59 C60 H60A 107.9 . . ?
C61 C60 H60A 107.9 . . ?
C59 C60 H60B 107.9 . . ?
C61 C60 H60B 107.9 . . ?
H60A C60 H60B 107.2 . . ?
O11 C61 C60 113.1(4) . . ?
O11 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
O11 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 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
C45 O2 C1 C2 -4.5(4) . . . . ?
C45 O2 C1 C6 176.9(3) . . . . ?
O2 C1 C2 C3 -177.4(3) . . . . ?
C6 C1 C2 C3 1.1(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C1 C2 C3 C39 176.1(3) . . . . ?
C44 O1 C4 C5 -4.6(5) . . . . ?
C44 O1 C4 C3 176.0(3) . . . . ?
C2 C3 C4 O1 -179.1(2) . . . . ?
C39 C3 C4 O1 2.5(4) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C39 C3 C4 C5 -176.9(3) . . . . ?
O1 C4 C5 C6 -178.9(3) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -1.7(4) . . . . ?
C4 C5 C6 C40 175.6(3) . . . . ?
O2 C1 C6 C5 179.6(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
O2 C1 C6 C40 2.3(4) . . . . ?
C2 C1 C6 C40 -176.4(3) . . . . ?
C46 O3 C7 C8 5.0(4) . . . . ?
C46 O3 C7 C12 -175.3(3) . . . . ?
O3 C7 C8 C9 -178.8(3) . . . . ?
C12 C7 C8 C9 1.6(5) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C7 C8 C9 C40 177.9(3) . . . . ?
C47 O4 C10 C11 -5.0(5) . . . . ?
C47 O4 C10 C9 175.2(3) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C40 C9 C10 C11 -179.4(3) . . . . ?
C8 C9 C10 O4 179.0(3) . . . . ?
C40 C9 C10 O4 0.4(4) . . . . ?
O4 C10 C11 C12 -178.3(3) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C10 C11 C12 C41 178.2(3) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
O3 C7 C12 C11 179.4(2) . . . . ?
C8 C7 C12 C41 -179.7(3) . . . . ?
O3 C7 C12 C41 0.7(4) . . . . ?
C48 O5 C13 C14 1.2(4) . . . . ?
C48 O5 C13 C18 -178.6(3) . . . . ?
C18 C13 C14 C15 2.0(4) . . . . ?
O5 C13 C14 C15 -177.7(3) . . . . ?
C13 C14 C15 C16 -1.1(4) . . . . ?
C13 C14 C15 C41 177.0(3) . . . . ?
C49 O6 C16 C17 8.6(4) . . . . ?
C49 O6 C16 C15 -172.5(3) . . . . ?
C14 C15 C16 O6 179.8(2) . . . . ?
C41 C15 C16 O6 1.6(4) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C41 C15 C16 C17 -179.5(3) . . . . ?
O6 C16 C17 C18 -178.2(3) . . . . ?
C15 C16 C17 C18 3.0(4) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
O5 C13 C18 C17 179.4(2) . . . . ?
C14 C13 C18 C42 -178.1(3) . . . . ?
O5 C13 C18 C42 1.7(4) . . . . ?
C16 C17 C18 C13 -2.0(4) . . . . ?
C16 C17 C18 C42 175.6(3) . . . . ?
C50 O7 C19 C20 170.4(3) . . . . ?
C50 O7 C19 C24 -10.8(4) . . . . ?
O7 C19 C20 C21 -179.2(3) . . . . ?
C24 C19 C20 C21 2.0(4) . . . . ?
O7 C19 C20 C43 -0.4(4) . . . . ?
C24 C19 C20 C43 -179.2(3) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C43 C20 C21 C22 179.3(3) . . . . ?
C51 O8 C22 C23 -172.2(3) . . . . ?
C51 O8 C22 C21 8.4(4) . . . . ?
C20 C21 C22 O8 179.1(3) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
O8 C22 C23 C24 -177.2(3) . . . . ?
C21 C22 C23 C24 2.2(4) . . . . ?
O8 C22 C23 C42 6.1(4) . . . . ?
C21 C22 C23 C42 -174.6(3) . . . . ?
C22 C23 C24 C19 -2.1(4) . . . . ?
C42 C23 C24 C19 174.7(3) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
O7 C19 C24 C23 -178.7(3) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C43 C25 C26 C27 178.2(3) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C25 C26 C27 O10 -175.5(2) . . . . ?
C32 O10 C27 C26 -68.1(4) . . . . ?
C32 O10 C27 C28 116.5(3) . . . . ?
C26 C27 C28 C29 1.8(4) . . . . ?
O10 C27 C28 C29 177.0(2) . . . . ?
C26 C27 C28 C39 -176.3(3) . . . . ?
O10 C27 C28 C39 -1.1(4) . . . . ?
C27 C28 C29 C30 -2.1(4) . . . . ?
C39 C28 C29 C30 175.9(3) . . . . ?
C26 C25 C30 C29 0.4(4) . . . . ?
C43 C25 C30 C29 -178.4(3) . . . . ?
C26 C25 C30 O9 -176.2(2) . . . . ?
C43 C25 C30 O9 4.9(4) . . . . ?
C28 C29 C30 C25 1.1(4) . . . . ?
C28 C29 C30 O9 177.7(2) . . . . ?
C35 O9 C30 C25 -111.3(3) . . . . ?
C35 O9 C30 C29 71.9(3) . . . . ?
C34 N1 C31 C32 -0.7(6) . . . . ?
C33 N2 C32 O10 -179.6(3) . . . . ?
C33 N2 C32 C31 1.6(5) . . . . ?
C27 O10 C32 N2 155.9(3) . . . . ?
C27 O10 C32 C31 -25.3(5) . . . . ?
N1 C31 C32 N2 -0.4(6) . . . . ?
N1 C31 C32 O10 -179.0(3) . . . . ?
C32 N2 C33 O11 175.4(3) . . . . ?
C32 N2 C33 C34 -1.7(5) . . . . ?
C61 O11 C33 N2 2.9(5) . . . . ?
C61 O11 C33 C34 -179.9(4) . . . . ?
C31 N1 C34 C33 0.6(6) . . . . ?
N2 C33 C34 N1 0.6(6) . . . . ?
O11 C33 C34 N1 -176.5(4) . . . . ?
C38 N4 C35 O9 177.8(3) . . . . ?
C38 N4 C35 C36 -1.0(5) . . . . ?
C30 O9 C35 N4 5.2(4) . . . . ?
C30 O9 C35 C36 -175.8(3) . . . . ?
C37 N3 C36 C35 0.2(6) . . . . ?
N4 C35 C36 N3 0.0(6) . . . . ?
O9 C35 C36 N3 -178.9(3) . . . . ?
C36 N3 C37 C38 0.7(6) . . . . ?
C35 N4 C38 O12 -177.8(3) . . . . ?
C35 N4 C38 C37 1.9(5) . . . . ?
C52 O12 C38 N4 -4.8(5) . . . . ?
C52 O12 C38 C37 175.4(3) . . . . ?
N3 C37 C38 N4 -1.8(6) . . . . ?
N3 C37 C38 O12 177.9(4) . . . . ?
C2 C3 C39 C28 -89.7(3) . . . . ?
C4 C3 C39 C28 88.7(3) . . . . ?
C27 C28 C39 C3 79.6(3) . . . . ?
C29 C28 C39 C3 -98.3(3) . . . . ?
C5 C6 C40 C9 -86.9(4) . . . . ?
C1 C6 C40 C9 90.3(4) . . . . ?
C8 C9 C40 C6 -91.8(4) . . . . ?
C10 C9 C40 C6 86.8(4) . . . . ?
C11 C12 C41 C15 -92.1(3) . . . . ?
C7 C12 C41 C15 86.6(3) . . . . ?
C14 C15 C41 C12 -85.2(3) . . . . ?
C16 C15 C41 C12 92.9(3) . . . . ?
C24 C23 C42 C18 -93.5(3) . . . . ?
C22 C23 C42 C18 83.2(3) . . . . ?
C13 C18 C42 C23 89.6(3) . . . . ?
C17 C18 C42 C23 -88.0(3) . . . . ?
C19 C20 C43 C25 92.1(4) . . . . ?
C21 C20 C43 C25 -89.1(4) . . . . ?
C30 C25 C43 C20 100.9(4) . . . . ?
C26 C25 C43 C20 -78.0(4) . . . . ?
C38 O12 C52 C53 78.7(4) . . . . ?
O12 C52 C53 C54 -174.0(3) . . . . ?
C52 C53 C54 C55 165.5(3) . . . . ?
C53 C54 C55 C56 -174.7(3) . . . . ?
C54 C55 C56 C57 162.9(3) . . . . ?
C55 C56 C57 C58 -176.0(3) . . . . ?
C56 C57 C58 C59 165.5(3) . . . . ?
C57 C58 C59 C60 -175.3(4) . . . . ?
C58 C59 C60 C61 63.2(5) . . . . ?
C33 O11 C61 C60 -95.3(5) . . . . ?
C59 C60 C61 O11 75.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.036
####################################################################### 
# 
# 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_exp_1
_database_code_depnum_ccdc_archive 'CCDC 1811896'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2018-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H60 N4 O12, C6 H8 N2'
_chemical_formula_sum            'C63 H68 N6 O12'
_chemical_formula_weight         1101.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 N1 O1'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.9082(3)
_cell_length_b                   23.7424(4)
_cell_length_c                   23.9838(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11905.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9590
_cell_measurement_theta_min      4.1690
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.730
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75376
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -24.00   1.00    2.50    --    0.00 -11.00 136.00   26
  2  ω     15.00  41.00   1.00    2.50    --    0.00  11.00 -51.00   26
  3  ω     25.00  69.00   1.00   10.00    --   95.80 -11.00 136.00   44
  4  ω    116.00 147.00   1.00   10.00    --   95.80  11.00 -51.00   31
  5  ω    -88.00  19.00   1.00    2.50    --    0.00 -38.00  90.00  107
  6  ω    -23.00  23.00   1.00    2.50    --    0.00  57.00 150.00   46
  7  ω     54.00  80.00   1.00    2.50    --    0.00  57.00 150.00   26
  8  ω     82.00 108.00   1.00   10.00    --   95.80 -77.00 -30.00   26
  9  ω      7.00  32.00   1.00   10.00    --   95.80 -61.00  60.00   25
 10  ω     42.00 115.00   1.00   10.00    --   95.80 -61.00  60.00   73
 11  ω      6.00 119.00   1.00   10.00    --   95.80 -61.00 -30.00  113
 12  ω     47.00 119.00   1.00   10.00    --   95.80 -82.00   0.00   72
 13  ω      7.00 123.00   1.00   10.00    --   95.80 -15.00 -30.00  116
 14  ω     91.00 164.00   1.00   10.00    --   95.80  30.00-150.00   73
 15  ω     18.00 114.00   1.00   10.00    --   95.80 -45.00  60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082184000
_diffrn_orient_matrix_UB_12      0.0026586000
_diffrn_orient_matrix_UB_13      -0.0637575000
_diffrn_orient_matrix_UB_21      0.0076588000
_diffrn_orient_matrix_UB_22      0.0644738000
_diffrn_orient_matrix_UB_23      0.0033934000
_diffrn_orient_matrix_UB_31      0.0728127000
_diffrn_orient_matrix_UB_32      -0.0070780000
_diffrn_orient_matrix_UB_33      0.0068269000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8010
_reflns_number_total             11202
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00009(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.436
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         11202
_refine_ls_number_restraints     1410
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1012
_refine_ls_restrained_S_all      1.625
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3309
_refine_ls_wR_factor_ref         0.3593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C41-C42
 1.52 with sigma of 0.005
 C40-C41
 1.52 with sigma of 0.001
 C02-C03
 1.52 with sigma of 0.01
 C04-C05
 1.52 with sigma of 0.01
 C43-C44
 1.52 with sigma of 0.001
 C43-C41
 2.45 with sigma of 0.01
 C02-C03 = C04-C05
 1.54 with sigma of 0.01
3. Rigid bond restraints
 C43, C44, C41, C42, C02, C03
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O11, C44
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C40, C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C39, C40
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C42, C43
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C01, C02
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C01 \\sim C02 \\sim C03 \\sim C04 \\sim C05 \\sim C06: within 3.8A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,
 H43B), C44(H44A,H44B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B),
 C56(H56A,H56B), C57(H57A,H57B), C02(H02A,H02B), C03(H03A,H03B), C04(H04A,H04B),
  C05(H05A,H05B)
5.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C12(H12), C13(H13), C16(H16), C20(H20), C23(H23),
 C26(H26), C29(H29), C31(H31), C34(H34), C36(H36), C37(H37)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.55361(12) 0.54592(12) 0.28787(11) 0.0762(7) Uani 1 1 d . . . . .
O2 O 0.75892(13) 0.63717(14) 0.17340(12) 0.0849(8) Uani 1 1 d . . . . .
O3 O 0.74068(14) 0.84187(14) 0.16749(14) 0.0912(9) Uani 1 1 d . . . . .
O4 O 0.52221(14) 0.71264(16) 0.14994(16) 0.1054(10) Uani 1 1 d . . . . .
O5 O 0.76002(16) 0.89990(15) 0.36356(15) 0.1008(11) Uani 1 1 d . . . . .
O6 O 0.52109(15) 0.90918(16) 0.26610(14) 0.1029(10) Uani 1 1 d . . . . .
O7 O 0.54861(16) 0.84853(12) 0.46727(14) 0.0920(9) Uani 1 1 d . . . . .
O8 O 0.78296(14) 0.74822(14) 0.50121(15) 0.0922(9) Uani 1 1 d . . . . .
O9 O 0.56019(10) 0.63747(10) 0.47506(10) 0.0613(6) Uani 1 1 d . . . . .
O10 O 0.5548(2) 0.48033(14) 0.58725(14) 0.1065(11) Uani 1 1 d . . . . .
O11 O 0.91813(15) 0.54191(15) 0.52355(13) 0.0962(9) Uani 1 1 d . U . . .
O12 O 0.78658(10) 0.57817(11) 0.37264(9) 0.0660(6) Uani 1 1 d . . . . .
N1 N 0.45827(18) 0.6022(2) 0.58916(18) 0.0995(13) Uani 1 1 d . . . . .
N2 N 0.55926(14) 0.55819(12) 0.52977(12) 0.0609(7) Uani 1 1 d . . . . .
N3 N 0.84997(12) 0.56071(12) 0.45022(11) 0.0576(6) Uani 1 1 d . . . . .
N4 N 0.95437(15) 0.5593(2) 0.37947(18) 0.0964(12) Uani 1 1 d . . . . .
C1 C 0.66471(15) 0.55964(13) 0.27917(13) 0.0534(7) Uani 1 1 d . U . . .
C2 C 0.60369(15) 0.56863(14) 0.25753(13) 0.0569(7) Uani 1 1 d . U . . .
C3 C 0.59595(17) 0.59940(16) 0.20855(13) 0.0635(8) Uani 1 1 d . U . . .
H3 H 0.555068 0.604792 0.194233 0.076 Uiso 1 1 calc R . . . .
C4 C 0.64832(17) 0.62226(16) 0.18055(13) 0.0642(8) Uani 1 1 d . U . . .
C5 C 0.70898(16) 0.61374(15) 0.20220(13) 0.0626(8) Uani 1 1 d . U . . .
C6 C 0.71687(16) 0.58190(14) 0.25045(13) 0.0577(7) Uani 1 1 d . U . . .
H6 H 0.757939 0.575322 0.263850 0.069 Uiso 1 1 calc R . . . .
C7 C 0.63381(18) 0.72037(17) 0.14452(13) 0.0685(8) Uani 1 1 d . U . . .
C8 C 0.57537(19) 0.74697(19) 0.15545(15) 0.0734(9) Uani 1 1 d . U . . .
C9 C 0.57365(18) 0.80353(19) 0.17082(15) 0.0731(9) Uani 1 1 d . U . . .
H9 H 0.534280 0.820456 0.177520 0.088 Uiso 1 1 calc R . . . .
C10 C 0.62837(18) 0.83503(17) 0.17635(14) 0.0700(8) Uani 1 1 d . U . . .
C11 C 0.68639(18) 0.80875(17) 0.16414(14) 0.0701(8) Uani 1 1 d . U . . .
C12 C 0.68889(17) 0.75225(17) 0.14882(14) 0.0679(8) Uani 1 1 d . U . . .
H12 H 0.728275 0.735671 0.141368 0.081 Uiso 1 1 calc R . . . .
C13 C 0.6922(2) 0.90072(16) 0.28124(19) 0.0782(9) Uani 1 1 d . U . . .
H13 H 0.728089 0.898240 0.258492 0.094 Uiso 1 1 calc R . . . .
C14 C 0.63244(19) 0.90232(15) 0.25660(17) 0.0708(9) Uani 1 1 d . U . . .
C15 C 0.5787(2) 0.90811(16) 0.29186(17) 0.0736(9) Uani 1 1 d . U . . .
C16 C 0.5878(2) 0.91211(15) 0.34939(17) 0.0759(9) Uani 1 1 d . U . . .
H16 H 0.552285 0.917020 0.372186 0.091 Uiso 1 1 calc R . . . .
C17 C 0.6476(2) 0.90905(14) 0.37380(17) 0.0725(9) Uani 1 1 d . U . . .
C18 C 0.7006(2) 0.90267(16) 0.33840(18) 0.0768(9) Uani 1 1 d . U . . .
C19 C 0.6601(2) 0.85297(14) 0.46192(15) 0.0686(8) Uani 1 1 d . U . . .
C20 C 0.7199(2) 0.82881(16) 0.47107(16) 0.0727(9) Uani 1 1 d . U . . .
H20 H 0.756566 0.849490 0.463139 0.087 Uiso 1 1 calc R . . . .
C21 C 0.72579(19) 0.77451(16) 0.49177(14) 0.0668(8) Uani 1 1 d . U . . .
C22 C 0.67117(16) 0.74264(14) 0.50407(12) 0.0569(7) Uani 1 1 d . U . . .
C23 C 0.61240(17) 0.76818(14) 0.49657(13) 0.0603(7) Uani 1 1 d . U . . .
H23 H 0.575565 0.748284 0.505766 0.072 Uiso 1 1 calc R . . . .
C24 C 0.60648(19) 0.82222(15) 0.47589(14) 0.0662(8) Uani 1 1 d . U . . .
C25 C 0.67512(15) 0.64207(13) 0.47445(11) 0.0509(6) Uani 1 1 d . U . . .
C26 C 0.73206(15) 0.62693(14) 0.44835(12) 0.0538(7) Uani 1 1 d . U . . .
H26 H 0.770622 0.641598 0.461100 0.065 Uiso 1 1 calc R . . . .
C27 C 0.73164(14) 0.59016(13) 0.40350(12) 0.0508(6) Uani 1 1 d . U . . .
C28 C 0.67550(13) 0.56747(12) 0.38270(11) 0.0477(6) Uani 1 1 d . U . . .
C29 C 0.61890(14) 0.58281(12) 0.40850(12) 0.0513(6) Uani 1 1 d . U . . .
H29 H 0.580334 0.568285 0.395604 0.062 Uiso 1 1 calc R . . . .
C30 C 0.61912(14) 0.61948(13) 0.45321(12) 0.0499(6) Uani 1 1 d . U . . .
C31 C 0.89549(18) 0.56894(19) 0.36066(18) 0.0785(10) Uani 1 1 d . U . . .
H31 H 0.888866 0.575091 0.322800 0.094 Uiso 1 1 calc R . . . .
C32 C 0.84490(15) 0.56990(13) 0.39634(14) 0.0553(7) Uani 1 1 d . U . . .
C33 C 0.90827(17) 0.55064(15) 0.46797(16) 0.0672(8) Uani 1 1 d . U . . .
C34 C 0.96039(19) 0.5498(2) 0.4327(2) 0.0854(11) Uani 1 1 d . U . . .
H34 H 1.000733 0.542311 0.447233 0.102 Uiso 1 1 calc R . . . .
C35 C 0.53453(14) 0.60711(14) 0.51718(14) 0.0572(7) Uani 1 1 d . U . . .
C36 C 0.48369(18) 0.62995(19) 0.54683(18) 0.0780(10) Uani 1 1 d . U . . .
H36 H 0.467441 0.664982 0.536828 0.094 Uiso 1 1 calc R . . . .
C37 C 0.4831(2) 0.5537(2) 0.6026(2) 0.0905(12) Uani 1 1 d . U . . .
H37 H 0.466877 0.534254 0.633158 0.109 Uiso 1 1 calc R . . . .
C38 C 0.5329(2) 0.53049(18) 0.57239(17) 0.0775(10) Uani 1 1 d . U . . .
C39 C 0.6072(3) 0.4593(2) 0.5582(3) 0.1120(13) Uani 1 1 d . U . . .
H39A H 0.607642 0.470692 0.519402 0.134 Uiso 1 1 calc R . . . .
H39B H 0.611262 0.418737 0.561261 0.134 Uiso 1 1 calc R . . . .
C40 C 0.6567(3) 0.4914(3) 0.5941(4) 0.1441(15) Uani 1 1 d D U . . .
H40A H 0.650190 0.531790 0.591224 0.173 Uiso 1 1 calc R . . . .
H40B H 0.653415 0.480493 0.632920 0.173 Uiso 1 1 calc R . . . .
C41 C 0.7215(3) 0.4750(3) 0.5705(3) 0.1495(15) Uani 1 1 d D U . . .
H41A H 0.723721 0.482802 0.530805 0.179 Uiso 1 1 calc R . . . .
H41B H 0.730209 0.435389 0.576658 0.179 Uiso 1 1 calc R . . . .
C42 C 0.7686(3) 0.5121(3) 0.6030(3) 0.1390(15) Uani 1 1 d D U . . .
H42A H 0.774067 0.499675 0.641215 0.167 Uiso 1 1 calc R . . . .
H42B H 0.756715 0.551605 0.602271 0.167 Uiso 1 1 calc R . . . .
C43 C 0.8299(3) 0.4992(2) 0.5654(3) 0.1341(15) Uani 1 1 d D U . . .
H43A H 0.856161 0.470371 0.582557 0.161 Uiso 1 1 calc R . . . .
H43B H 0.817021 0.486416 0.528677 0.161 Uiso 1 1 calc R . . . .
C44 C 0.8665(2) 0.5543(2) 0.5613(2) 0.1027(11) Uani 1 1 d D U . . .
H44A H 0.839545 0.584095 0.546586 0.123 Uiso 1 1 calc R . . . .
H44B H 0.882739 0.565727 0.597438 0.123 Uiso 1 1 calc R . . . .
C45 C 0.8208(2) 0.6346(3) 0.1973(2) 0.0966(13) Uani 1 1 d . U . . .
H45A H 0.850904 0.652514 0.172816 0.145 Uiso 1 1 calc R . . . .
H45B H 0.820595 0.653662 0.232591 0.145 Uiso 1 1 calc R . . . .
H45C H 0.832756 0.595966 0.202625 0.145 Uiso 1 1 calc R . . . .
C46 C 0.49100(19) 0.5563(2) 0.2694(2) 0.0898(13) Uani 1 1 d . U . . .
H46A H 0.461175 0.538222 0.294026 0.135 Uiso 1 1 calc R . . . .
H46B H 0.483184 0.596097 0.269089 0.135 Uiso 1 1 calc R . . . .
H46C H 0.485832 0.541513 0.232383 0.135 Uiso 1 1 calc R . . . .
C47 C 0.4625(3) 0.7365(3) 0.1610(3) 0.1240(19) Uani 1 1 d . U . . .
H47A H 0.429715 0.708723 0.155765 0.186 Uiso 1 1 calc R . . . .
H47B H 0.461428 0.749822 0.198809 0.186 Uiso 1 1 calc R . . . .
H47C H 0.455258 0.767528 0.136069 0.186 Uiso 1 1 calc R . . . .
C48 C 0.8006(2) 0.8156(3) 0.1607(3) 0.1107(16) Uani 1 1 d . U . . .
H48A H 0.833921 0.843236 0.163941 0.166 Uiso 1 1 calc R . . . .
H48B H 0.806077 0.787344 0.188881 0.166 Uiso 1 1 calc R . . . .
H48C H 0.802642 0.798360 0.124503 0.166 Uiso 1 1 calc R . . . .
C49 C 0.8131(3) 0.8818(2) 0.3320(3) 0.1102(17) Uani 1 1 d . U . . .
H49A H 0.850708 0.882054 0.354971 0.165 Uiso 1 1 calc R . . . .
H49B H 0.805582 0.844224 0.318607 0.165 Uiso 1 1 calc R . . . .
H49C H 0.819211 0.906632 0.300874 0.165 Uiso 1 1 calc R . . . .
C50 C 0.4664(3) 0.9192(3) 0.2981(3) 0.1235(19) Uani 1 1 d . U . . .
H50A H 0.429348 0.918767 0.274506 0.185 Uiso 1 1 calc R . . . .
H50B H 0.462382 0.890431 0.326045 0.185 Uiso 1 1 calc R . . . .
H50C H 0.469905 0.955321 0.315894 0.185 Uiso 1 1 calc R . . . .
C51 C 0.8394(3) 0.7774(3) 0.4907(4) 0.140(2) Uani 1 1 d . U . . .
H51A H 0.875353 0.753694 0.499180 0.210 Uiso 1 1 calc R . . . .
H51B H 0.840949 0.788002 0.452069 0.210 Uiso 1 1 calc R . . . .
H51C H 0.840998 0.810575 0.513495 0.210 Uiso 1 1 calc R . . . .
C52 C 0.4933(3) 0.8205(2) 0.4874(3) 0.1058(15) Uani 1 1 d . U . . .
H52A H 0.456077 0.842568 0.479060 0.159 Uiso 1 1 calc R . . . .
H52B H 0.489720 0.784328 0.469662 0.159 Uiso 1 1 calc R . . . .
H52C H 0.496739 0.815464 0.526976 0.159 Uiso 1 1 calc R . . . .
C53 C 0.67490(15) 0.52804(13) 0.33295(12) 0.0539(7) Uani 1 1 d . U . . .
H53A H 0.715233 0.507931 0.331199 0.065 Uiso 1 1 calc R . . . .
H53B H 0.641021 0.500533 0.337625 0.065 Uiso 1 1 calc R . . . .
C54 C 0.6375(2) 0.65872(17) 0.12929(13) 0.0725(9) Uani 1 1 d . U . . .
H54A H 0.672295 0.652964 0.103125 0.087 Uiso 1 1 calc R . . . .
H54B H 0.598065 0.647463 0.111172 0.087 Uiso 1 1 calc R . . . .
C55 C 0.6259(2) 0.89626(17) 0.19466(16) 0.0777(10) Uani 1 1 d . U . . .
H55A H 0.660148 0.916893 0.176530 0.093 Uiso 1 1 calc R . . . .
H55B H 0.585641 0.912650 0.182888 0.093 Uiso 1 1 calc R . . . .
C56 C 0.6546(2) 0.91151(16) 0.43568(18) 0.0817(10) Uani 1 1 d . U . . .
H56A H 0.617942 0.930805 0.451423 0.098 Uiso 1 1 calc R . . . .
H56B H 0.692515 0.933180 0.444887 0.098 Uiso 1 1 calc R . . . .
C57 C 0.67587(16) 0.68291(14) 0.52317(12) 0.0565(7) Uani 1 1 d . U . . .
H57A H 0.640305 0.674571 0.547799 0.068 Uiso 1 1 calc R . . . .
H57B H 0.715130 0.677945 0.544151 0.068 Uiso 1 1 calc R . . . .
N01 N 0.4236(3) 0.7325(7) 0.3645(6) 0.292(8) Uani 1 1 d . . . . .
N02 N 0.8063(4) 0.7237(4) 0.3216(5) 0.217(5) Uani 1 1 d . . . . .
C01 C 0.4765(5) 0.7306(5) 0.3562(4) 0.175(2) Uani 1 1 d . U . . .
C02 C 0.5394(4) 0.7037(4) 0.3473(4) 0.1604(18) Uani 1 1 d D U . . .
H02A H 0.535686 0.671840 0.322186 0.192 Uiso 1 1 calc R . . . .
H02B H 0.557493 0.691006 0.382285 0.192 Uiso 1 1 calc R . . . .
C03 C 0.5790(4) 0.7487(4) 0.3223(4) 0.169(2) Uani 1 1 d D U . . .
H03A H 0.585135 0.778205 0.349697 0.202 Uiso 1 1 calc R . . . .
H03B H 0.556033 0.764828 0.291005 0.202 Uiso 1 1 calc R . . . .
C04 C 0.6452(3) 0.7284(4) 0.3019(3) 0.1482(18) Uani 1 1 d D U . . .
H04A H 0.643890 0.688459 0.293277 0.178 Uiso 1 1 calc R . . . .
H04B H 0.657648 0.748688 0.268515 0.178 Uiso 1 1 calc R . . . .
C05 C 0.6914(3) 0.7393(3) 0.3476(3) 0.1259(15) Uani 1 1 d D U . . .
H05A H 0.687448 0.778137 0.359792 0.151 Uiso 1 1 calc R . . . .
H05B H 0.681726 0.715124 0.379031 0.151 Uiso 1 1 calc R . . . .
C06 C 0.7559(4) 0.7291(3) 0.3292(3) 0.1198(16) Uani 1 1 d . 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
O1 C2 1.384(4) . ?
O1 C46 1.404(5) . ?
O2 C5 1.370(4) . ?
O2 C45 1.416(5) . ?
O3 C11 1.383(5) . ?
O3 C48 1.409(6) . ?
O4 C8 1.385(5) . ?
O4 C47 1.397(6) . ?
O5 C18 1.382(5) . ?
O5 C49 1.411(7) . ?
O6 C15 1.354(5) . ?
O6 C50 1.398(6) . ?
O7 C24 1.377(5) . ?
O7 C52 1.419(6) . ?
O8 C21 1.367(5) . ?
O8 C51 1.392(7) . ?
O9 C30 1.405(3) . ?
O9 C35 1.352(4) . ?
O10 C38 1.325(6) . ?
O10 C39 1.390(7) . ?
O11 C33 1.365(5) . ?
O11 C44 1.438(6) . ?
O12 C27 1.396(3) . ?
O12 C32 1.360(4) . ?
N1 C36 1.321(6) . ?
N1 C37 1.304(7) . ?
N2 C35 1.307(4) . ?
N2 C38 1.335(5) . ?
N3 C32 1.315(4) . ?
N3 C33 1.313(4) . ?
N4 C31 1.331(5) . ?
N4 C34 1.302(6) . ?
C1 C2 1.394(4) . ?
C1 C6 1.394(4) . ?
C1 C53 1.507(4) . ?
C2 C3 1.393(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 C5 1.385(5) . ?
C4 C54 1.521(5) . ?
C5 C6 1.392(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(5) . ?
C7 C12 1.382(5) . ?
C7 C54 1.511(6) . ?
C8 C9 1.393(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(6) . ?
C10 C11 1.395(5) . ?
C10 C55 1.519(6) . ?
C11 C12 1.392(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.382(6) . ?
C13 C18 1.383(6) . ?
C14 C15 1.413(6) . ?
C14 C55 1.499(6) . ?
C15 C16 1.396(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C17 C18 1.405(6) . ?
C17 C56 1.493(6) . ?
C19 C20 1.394(6) . ?
C19 C24 1.379(6) . ?
C19 C56 1.530(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(6) . ?
C21 C22 1.401(5) . ?
C22 C23 1.382(5) . ?
C22 C57 1.493(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(5) . ?
C25 C26 1.392(4) . ?
C25 C30 1.385(4) . ?
C25 C57 1.519(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.384(4) . ?
C28 C53 1.517(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.361(5) . ?
C33 C34 1.380(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.389(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.383(6) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.548(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.5188(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.534(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.596(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.5195(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
N01 C01 1.125(10) . ?
N02 C06 1.079(8) . ?
C01 C02 1.476(12) . ?
C02 H02A 0.9700 . ?
C02 H02B 0.9700 . ?
C02 C03 1.477(6) . ?
C03 H03A 0.9700 . ?
C03 H03B 0.9700 . ?
C03 C04 1.545(11) . ?
C04 H04A 0.9700 . ?
C04 H04B 0.9700 . ?
C04 C05 1.485(6) . ?
C05 H05A 0.9700 . ?
C05 H05B 0.9700 . ?
C05 C06 1.438(9) . ?

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
C2 O1 C46 118.1(3) . . ?
C5 O2 C45 118.4(3) . . ?
C11 O3 C48 118.1(4) . . ?
C8 O4 C47 117.4(4) . . ?
C18 O5 C49 119.1(4) . . ?
C15 O6 C50 118.7(4) . . ?
C24 O7 C52 116.9(3) . . ?
C21 O8 C51 119.0(4) . . ?
C35 O9 C30 117.7(2) . . ?
C38 O10 C39 117.4(4) . . ?
C33 O11 C44 118.0(3) . . ?
C32 O12 C27 123.1(2) . . ?
C37 N1 C36 118.0(4) . . ?
C35 N2 C38 116.8(3) . . ?
C33 N3 C32 115.1(3) . . ?
C34 N4 C31 116.8(3) . . ?
C2 C1 C6 118.3(3) . . ?
C2 C1 C53 121.6(3) . . ?
C6 C1 C53 120.1(3) . . ?
O1 C2 C1 115.9(3) . . ?
O1 C2 C3 124.0(3) . . ?
C3 C2 C1 120.0(3) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C54 119.6(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C54 121.5(3) . . ?
O2 C5 C4 116.7(3) . . ?
O2 C5 C6 123.3(3) . . ?
C4 C5 C6 120.0(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C54 121.8(4) . . ?
C12 C7 C8 117.8(4) . . ?
C12 C7 C54 120.4(4) . . ?
O4 C8 C7 114.7(4) . . ?
O4 C8 C9 124.9(4) . . ?
C9 C8 C7 120.4(4) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 C11 117.4(4) . . ?
C9 C10 C55 121.4(4) . . ?
C11 C10 C55 121.2(4) . . ?
O3 C11 C10 116.6(4) . . ?
O3 C11 C12 122.2(3) . . ?
C12 C11 C10 121.3(4) . . ?
C7 C12 C11 121.1(4) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 H13 118.7 . . ?
C14 C13 C18 122.6(4) . . ?
C18 C13 H13 118.7 . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C55 120.2(4) . . ?
C15 C14 C55 122.0(4) . . ?
O6 C15 C14 115.9(4) . . ?
O6 C15 C16 124.8(4) . . ?
C16 C15 C14 119.3(4) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.6(4) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 117.6(4) . . ?
C16 C17 C56 120.6(4) . . ?
C18 C17 C56 121.8(4) . . ?
O5 C18 C13 123.1(4) . . ?
O5 C18 C17 116.8(4) . . ?
C13 C18 C17 120.1(4) . . ?
C20 C19 C56 120.3(4) . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 C56 121.4(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20 119.4 . . ?
O8 C21 C20 124.1(4) . . ?
O8 C21 C22 115.5(3) . . ?
C20 C21 C22 120.3(4) . . ?
C21 C22 C57 121.6(3) . . ?
C23 C22 C21 117.4(3) . . ?
C23 C22 C57 121.0(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.9 . . ?
O7 C24 C19 115.9(3) . . ?
O7 C24 C23 123.6(4) . . ?
C19 C24 C23 120.4(3) . . ?
C26 C25 C57 120.1(3) . . ?
C30 C25 C26 117.2(3) . . ?
C30 C25 C57 122.6(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 O12 122.3(3) . . ?
C28 C27 O12 115.3(3) . . ?
C28 C27 C26 122.0(3) . . ?
C27 C28 C53 122.1(3) . . ?
C29 C28 C27 117.5(3) . . ?
C29 C28 C53 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C25 C30 O9 119.1(3) . . ?
C29 C30 O9 118.6(3) . . ?
C29 C30 C25 122.2(3) . . ?
N4 C31 H31 119.7 . . ?
N4 C31 C32 120.6(4) . . ?
C32 C31 H31 119.7 . . ?
O12 C32 C31 115.9(3) . . ?
N3 C32 O12 120.5(3) . . ?
N3 C32 C31 123.6(3) . . ?
O11 C33 C34 118.5(3) . . ?
N3 C33 O11 119.0(3) . . ?
N3 C33 C34 122.5(4) . . ?
N4 C34 C33 121.5(4) . . ?
N4 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
O9 C35 C36 118.6(3) . . ?
N2 C35 O9 119.3(3) . . ?
N2 C35 C36 122.1(3) . . ?
N1 C36 C35 120.5(4) . . ?
N1 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N1 C37 H37 119.3 . . ?
N1 C37 C38 121.5(4) . . ?
C38 C37 H37 119.3 . . ?
O10 C38 N2 120.4(4) . . ?
O10 C38 C37 118.5(4) . . ?
N2 C38 C37 121.1(4) . . ?
O10 C39 H39A 112.9 . . ?
O10 C39 H39B 112.9 . . ?
O10 C39 C40 94.2(5) . . ?
H39A C39 H39B 110.3 . . ?
C40 C39 H39A 112.9 . . ?
C40 C39 H39B 112.9 . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 C39 105.3(5) . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C40 C41 C42 103.6(6) . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C41 C42 H42A 112.4 . . ?
C41 C42 H42B 112.4 . . ?
C41 C42 C43 96.8(5) . . ?
H42A C42 H42B 110.0 . . ?
C43 C42 H42A 112.4 . . ?
C43 C42 H42B 112.4 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 C42 106.1(5) . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
O11 C44 C43 104.0(4) . . ?
O11 C44 H44A 110.9 . . ?
O11 C44 H44B 110.9 . . ?
C43 C44 H44A 110.9 . . ?
C43 C44 H44B 110.9 . . ?
H44A C44 H44B 109.0 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O1 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
O1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O5 C49 H49A 109.5 . . ?
O5 C49 H49B 109.5 . . ?
O5 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O7 C52 H52A 109.5 . . ?
O7 C52 H52B 109.5 . . ?
O7 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C53 C28 111.5(2) . . ?
C1 C53 H53A 109.3 . . ?
C1 C53 H53B 109.3 . . ?
C28 C53 H53A 109.3 . . ?
C28 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C4 C54 H54A 109.4 . . ?
C4 C54 H54B 109.4 . . ?
C7 C54 C4 111.3(3) . . ?
C7 C54 H54A 109.4 . . ?
C7 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C10 C55 H55A 109.2 . . ?
C10 C55 H55B 109.2 . . ?
C14 C55 C10 112.0(3) . . ?
C14 C55 H55A 109.2 . . ?
C14 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C17 C56 C19 112.4(3) . . ?
C17 C56 H56A 109.1 . . ?
C17 C56 H56B 109.1 . . ?
C19 C56 H56A 109.1 . . ?
C19 C56 H56B 109.1 . . ?
H56A C56 H56B 107.9 . . ?
C22 C57 C25 111.7(2) . . ?
C22 C57 H57A 109.3 . . ?
C22 C57 H57B 109.3 . . ?
C25 C57 H57A 109.3 . . ?
C25 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
N01 C01 C02 156.6(14) . . ?
C01 C02 H02A 110.9 . . ?
C01 C02 H02B 110.9 . . ?
C01 C02 C03 104.2(8) . . ?
H02A C02 H02B 108.9 . . ?
C03 C02 H02A 110.9 . . ?
C03 C02 H02B 110.9 . . ?
C02 C03 H03A 108.8 . . ?
C02 C03 H03B 108.8 . . ?
C02 C03 C04 113.9(8) . . ?
H03A C03 H03B 107.7 . . ?
C04 C03 H03A 108.8 . . ?
C04 C03 H03B 108.8 . . ?
C03 C04 H04A 110.3 . . ?
C03 C04 H04B 110.3 . . ?
H04A C04 H04B 108.5 . . ?
C05 C04 C03 107.1(7) . . ?
C05 C04 H04A 110.3 . . ?
C05 C04 H04B 110.3 . . ?
C04 C05 H05A 109.5 . . ?
C04 C05 H05B 109.5 . . ?
H05A C05 H05B 108.1 . . ?
C06 C05 C04 110.7(6) . . ?
C06 C05 H05A 109.5 . . ?
C06 C05 H05B 109.5 . . ?
N02 C06 C05 171.3(9) . . ?

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
O1 C2 C3 C4 178.5(3) . . . . ?
O2 C5 C6 C1 178.8(3) . . . . ?
O3 C11 C12 C7 -178.5(3) . . . . ?
O4 C8 C9 C10 179.0(3) . . . . ?
O6 C15 C16 C17 177.9(4) . . . . ?
O8 C21 C22 C23 178.3(3) . . . . ?
O8 C21 C22 C57 -3.2(5) . . . . ?
O9 C35 C36 N1 -178.3(4) . . . . ?
O10 C39 C40 C41 179.6(6) . . . . ?
O11 C33 C34 N4 -178.2(4) . . . . ?
O12 C27 C28 C29 -173.6(2) . . . . ?
O12 C27 C28 C53 5.3(4) . . . . ?
N1 C37 C38 O10 -178.2(4) . . . . ?
N1 C37 C38 N2 3.0(7) . . . . ?
N2 C35 C36 N1 -0.4(6) . . . . ?
N3 C33 C34 N4 0.3(7) . . . . ?
N4 C31 C32 O12 -177.8(4) . . . . ?
N4 C31 C32 N3 -1.2(6) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C1 C6 C5 1.8(5) . . . . ?
C2 C1 C53 C28 -91.0(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C54 -176.1(3) . . . . ?
C3 C4 C5 O2 -179.8(3) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C3 C4 C54 C7 92.9(4) . . . . ?
C4 C5 C6 C1 -2.3(5) . . . . ?
C5 C4 C54 C7 -83.4(4) . . . . ?
C6 C1 C2 O1 -179.6(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C6 C1 C53 C28 87.5(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C8 C7 C12 C11 0.7(5) . . . . ?
C8 C7 C54 C4 -93.1(4) . . . . ?
C8 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C55 -178.3(3) . . . . ?
C9 C10 C11 O3 177.1(3) . . . . ?
C9 C10 C11 C12 -2.2(5) . . . . ?
C9 C10 C55 C14 92.0(4) . . . . ?
C10 C11 C12 C7 0.8(5) . . . . ?
C11 C10 C55 C14 -88.4(4) . . . . ?
C12 C7 C8 O4 179.5(3) . . . . ?
C12 C7 C8 C9 -0.8(5) . . . . ?
C12 C7 C54 C4 86.0(4) . . . . ?
C13 C14 C15 O6 -179.6(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C13 C14 C55 C10 81.2(4) . . . . ?
C14 C13 C18 O5 178.6(3) . . . . ?
C14 C13 C18 C17 -3.0(6) . . . . ?
C14 C15 C16 C17 -1.9(6) . . . . ?
C15 C14 C55 C10 -96.8(4) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C15 C16 C17 C56 -177.8(3) . . . . ?
C16 C17 C18 O5 179.8(3) . . . . ?
C16 C17 C18 C13 1.2(5) . . . . ?
C16 C17 C56 C19 96.9(4) . . . . ?
C18 C13 C14 C15 2.2(6) . . . . ?
C18 C13 C14 C55 -176.0(4) . . . . ?
C18 C17 C56 C19 -82.0(5) . . . . ?
C19 C20 C21 O8 179.4(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C19 C24 O7 178.5(3) . . . . ?
C20 C19 C24 C23 -2.2(5) . . . . ?
C20 C19 C56 C17 92.6(4) . . . . ?
C20 C21 C22 C23 -2.2(5) . . . . ?
C20 C21 C22 C57 176.3(3) . . . . ?
C21 C22 C23 C24 2.3(5) . . . . ?
C21 C22 C57 C25 -89.8(4) . . . . ?
C22 C23 C24 O7 179.1(3) . . . . ?
C22 C23 C24 C19 -0.1(5) . . . . ?
C23 C22 C57 C25 88.6(3) . . . . ?
C24 C19 C20 C21 2.3(5) . . . . ?
C24 C19 C56 C17 -85.8(5) . . . . ?
C25 C26 C27 O12 173.5(3) . . . . ?
C25 C26 C27 C28 0.4(5) . . . . ?
C26 C25 C30 O9 -174.4(2) . . . . ?
C26 C25 C30 C29 0.8(4) . . . . ?
C26 C25 C57 C22 88.4(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C26 C27 C28 C53 178.9(3) . . . . ?
C27 O12 C32 N3 14.9(5) . . . . ?
C27 O12 C32 C31 -168.3(3) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C28 C53 C1 -92.9(3) . . . . ?
C28 C29 C30 O9 174.8(2) . . . . ?
C28 C29 C30 C25 -0.5(4) . . . . ?
C29 C28 C53 C1 86.0(3) . . . . ?
C30 O9 C35 N2 -10.9(4) . . . . ?
C30 O9 C35 C36 167.1(3) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C30 C25 C57 C22 -90.0(4) . . . . ?
C31 N4 C34 C33 -1.0(7) . . . . ?
C32 O12 C27 C26 41.4(5) . . . . ?
C32 O12 C27 C28 -145.1(3) . . . . ?
C32 N3 C33 O11 178.5(3) . . . . ?
C32 N3 C33 C34 0.0(5) . . . . ?
C33 O11 C44 C43 90.3(5) . . . . ?
C33 N3 C32 O12 176.9(3) . . . . ?
C33 N3 C32 C31 0.4(5) . . . . ?
C34 N4 C31 C32 1.4(7) . . . . ?
C35 O9 C30 C25 -93.1(3) . . . . ?
C35 O9 C30 C29 91.5(3) . . . . ?
C35 N2 C38 O10 179.2(4) . . . . ?
C35 N2 C38 C37 -2.0(6) . . . . ?
C36 N1 C37 C38 -2.5(7) . . . . ?
C37 N1 C36 C35 1.2(7) . . . . ?
C38 O10 C39 C40 83.8(6) . . . . ?
C38 N2 C35 O9 178.7(3) . . . . ?
C38 N2 C35 C36 0.8(5) . . . . ?
C39 O10 C38 N2 2.4(7) . . . . ?
C39 O10 C38 C37 -176.5(5) . . . . ?
C39 C40 C41 C42 174.5(6) . . . . ?
C40 C41 C42 C43 -169.1(6) . . . . ?
C41 C42 C43 C44 142.0(6) . . . . ?
C42 C43 C44 O11 -175.5(5) . . . . ?
C44 O11 C33 N3 -11.3(5) . . . . ?
C44 O11 C33 C34 167.3(4) . . . . ?
C45 O2 C5 C4 173.3(4) . . . . ?
C45 O2 C5 C6 -7.7(6) . . . . ?
C46 O1 C2 C1 176.8(3) . . . . ?
C46 O1 C2 C3 -2.5(5) . . . . ?
C47 O4 C8 C7 179.2(4) . . . . ?
C47 O4 C8 C9 -0.5(6) . . . . ?
C48 O3 C11 C10 174.1(4) . . . . ?
C48 O3 C11 C12 -6.6(6) . . . . ?
C49 O5 C18 C13 -14.8(6) . . . . ?
C49 O5 C18 C17 166.7(4) . . . . ?
C50 O6 C15 C14 -175.1(4) . . . . ?
C50 O6 C15 C16 5.1(7) . . . . ?
C51 O8 C21 C20 1.3(7) . . . . ?
C51 O8 C21 C22 -179.2(5) . . . . ?
C52 O7 C24 C19 -172.8(4) . . . . ?
C52 O7 C24 C23 7.9(6) . . . . ?
C53 C1 C2 O1 -1.2(4) . . . . ?
C53 C1 C2 C3 178.2(3) . . . . ?
C53 C1 C6 C5 -176.7(3) . . . . ?
C53 C28 C29 C30 -178.9(3) . . . . ?
C54 C4 C5 O2 -3.5(5) . . . . ?
C54 C4 C5 C6 177.5(3) . . . . ?
C54 C7 C8 O4 -1.4(5) . . . . ?
C54 C7 C8 C9 178.3(3) . . . . ?
C54 C7 C12 C11 -178.4(3) . . . . ?
C55 C10 C11 O3 -2.4(5) . . . . ?
C55 C10 C11 C12 178.2(3) . . . . ?
C55 C14 C15 O6 -1.5(6) . . . . ?
C55 C14 C15 C16 178.3(3) . . . . ?
C56 C17 C18 O5 -1.3(5) . . . . ?
C56 C17 C18 C13 -179.8(3) . . . . ?
C56 C19 C20 C21 -176.2(3) . . . . ?
C56 C19 C24 O7 -3.0(5) . . . . ?
C56 C19 C24 C23 176.3(3) . . . . ?
C57 C22 C23 C24 -176.2(3) . . . . ?
C57 C25 C26 C27 -179.3(3) . . . . ?
C57 C25 C30 O9 4.1(4) . . . . ?
C57 C25 C30 C29 179.3(3) . . . . ?
N01 C01 C02 C03 164(3) . . . . ?
C01 C02 C03 C04 -172.4(8) . . . . ?
C02 C03 C04 C05 -94.8(10) . . . . ?
C03 C04 C05 C06 -171.8(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.654
_oxdiff_exptl_absorpt_empirical_full_min 0.637
####################################################################### 
# 
# 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_z_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1811895'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57 H60 N4 O12'
_chemical_formula_weight         993.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3460(5)
_cell_length_b                   19.5371(7)
_cell_length_c                   22.8661(9)
_cell_angle_alpha                106.5610(10)
_cell_angle_beta                 102.4580(10)
_cell_angle_gamma                97.1470(10)
_cell_volume                     5059.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9272
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9633
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59757
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.01
_reflns_number_total             17744
_reflns_number_gt                10840
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0758P)²+2.5995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17744
_refine_ls_number_parameters     1315
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1776
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O -0.4984(2) 0.55449(12) 0.12306(12) 0.0685(6) Uani 1 1 d . . .
O14 O -0.5512(2) 0.25565(11) 0.02771(11) 0.0634(6) Uani 1 1 d . . .
O15 O -0.2297(2) 0.18842(12) 0.15857(11) 0.0662(6) Uani 1 1 d . . .
O16 O -0.1409(2) 0.43425(13) 0.09014(11) 0.0684(6) Uani 1 1 d . . .
O17 O 0.04121(18) 0.43272(13) 0.30631(10) 0.0624(6) Uani 1 1 d . . .
O18 O -0.2215(2) 0.24967(12) 0.38865(11) 0.0658(6) Uani 1 1 d . . .
O19 O -0.57362(17) 0.36209(12) 0.40899(11) 0.0594(6) Uani 1 1 d . . .
O20 O -0.15814(17) 0.54573(12) 0.47518(12) 0.0655(6) Uani 1 1 d . . .
O21 O -0.18662(19) 0.61487(12) 0.28961(13) 0.0740(7) Uani 1 1 d U . .
O22 O -0.51059(15) 0.62005(10) 0.36009(9) 0.0498(5) Uani 1 1 d . . .
O23 O -0.5823(2) 0.20016(12) 0.22588(12) 0.0690(6) Uani 1 1 d . . .
O24 O -0.78833(16) 0.37021(10) 0.18477(10) 0.0527(5) Uani 1 1 d . . .
N5 N -0.2561(2) 0.75289(14) 0.40704(13) 0.0571(7) Uani 1 1 d . . .
N6 N -0.3518(2) 0.61508(13) 0.32197(12) 0.0511(6) Uani 1 1 d . . .
N7 N -0.8496(3) 0.17733(15) 0.11683(15) 0.0698(8) Uani 1 1 d . . .
N8 N -0.6833(2) 0.28685(13) 0.20872(12) 0.0497(6) Uani 1 1 d . . .
C61 C -0.5390(2) 0.33000(15) 0.05409(13) 0.0450(7) Uani 1 1 d . . .
C62 C -0.6168(2) 0.36261(16) 0.08143(13) 0.0449(7) Uani 1 1 d . . .
H62A H -0.6801 0.3334 0.0840 0.054 Uiso 1 1 calc R . .
C63 C -0.6033(2) 0.43776(16) 0.10522(13) 0.0442(7) Uani 1 1 d . . .
C64 C -0.5088(3) 0.47995(16) 0.10033(14) 0.0492(7) Uani 1 1 d . . .
C65 C -0.4299(3) 0.44691(17) 0.07353(14) 0.0503(8) Uani 1 1 d . . .
H65A H -0.3664 0.4760 0.0712 0.060 Uiso 1 1 calc R . .
C66 C -0.4430(2) 0.37201(16) 0.05028(13) 0.0447(7) Uani 1 1 d . . .
C67 C -0.1652(3) 0.37158(17) 0.10564(15) 0.0511(8) Uani 1 1 d . . .
C68 C -0.0899(3) 0.35982(18) 0.15492(15) 0.0531(8) Uani 1 1 d . . .
H68A H -0.0224 0.3934 0.1758 0.064 Uiso 1 1 calc R . .
C69 C -0.1130(2) 0.29944(17) 0.17365(14) 0.0483(7) Uani 1 1 d . . .
C70 C -0.2136(3) 0.24899(17) 0.13987(15) 0.0494(7) Uani 1 1 d . . .
C71 C -0.2885(3) 0.26134(16) 0.09174(14) 0.0488(7) Uani 1 1 d . . .
H71A H -0.3556 0.2276 0.0705 0.059 Uiso 1 1 calc R . .
C72 C -0.2665(2) 0.32297(16) 0.07405(13) 0.0455(7) Uani 1 1 d . . .
C73 C -0.1546(2) 0.29662(17) 0.36906(14) 0.0468(7) Uani 1 1 d . . .
C74 C -0.1216(2) 0.36937(16) 0.40574(13) 0.0420(7) Uani 1 1 d . . .
C75 C -0.0555(2) 0.41511(17) 0.38450(13) 0.0448(7) Uani 1 1 d . . .
H75A H -0.0312 0.4641 0.4085 0.054 Uiso 1 1 calc R . .
C76 C -0.0248(2) 0.38939(17) 0.32827(14) 0.0461(7) Uani 1 1 d . . .
C77 C -0.0616(2) 0.31648(17) 0.29081(14) 0.0464(7) Uani 1 1 d . . .
C78 C -0.1256(3) 0.27130(17) 0.31290(15) 0.0511(8) Uani 1 1 d . . .
H78A H -0.1499 0.2223 0.2891 0.061 Uiso 1 1 calc R . .
C79 C -0.2633(2) 0.50108(16) 0.45772(13) 0.0443(7) Uani 1 1 d . . .
C80 C -0.2641(2) 0.42876(16) 0.45434(13) 0.0407(7) Uani 1 1 d . . .
C81 C -0.3679(2) 0.38297(16) 0.43850(13) 0.0446(7) Uani 1 1 d . . .
H81A H -0.3703 0.3348 0.4371 0.053 Uiso 1 1 calc R . .
C82 C -0.4686(2) 0.40663(16) 0.42461(13) 0.0427(7) Uani 1 1 d . . .
C83 C -0.4679(2) 0.47802(15) 0.42530(13) 0.0414(7) Uani 1 1 d . . .
C84 C -0.3636(2) 0.52461(16) 0.44299(13) 0.0449(7) Uani 1 1 d . . .
H84A H -0.3612 0.5730 0.4450 0.054 Uiso 1 1 calc R . .
C85 C -0.7583(3) 0.16264(18) 0.14947(19) 0.0677(10) Uani 1 1 d . . .
H85A H -0.7498 0.1145 0.1418 0.081 Uiso 1 1 calc R . .
C86 C -0.6745(3) 0.21813(17) 0.19525(16) 0.0543(8) Uani 1 1 d . . .
C87 C -0.7744(2) 0.30025(16) 0.17535(15) 0.0473(7) Uani 1 1 d . . .
C88 C -0.8575(3) 0.24628(17) 0.12947(16) 0.0601(9) Uani 1 1 d . . .
H88A H -0.9200 0.2588 0.1071 0.072 Uiso 1 1 calc R . .
C89 C -0.2003(3) 0.71703(18) 0.36934(16) 0.0571(8) Uani 1 1 d . . .
H89A H -0.1274 0.7385 0.3713 0.069 Uiso 1 1 calc R . .
C90 C -0.2480(3) 0.64827(17) 0.32708(16) 0.0537(8) Uani 1 1 d . . .
C91 C -0.4056(2) 0.65137(15) 0.36060(14) 0.0427(7) Uani 1 1 d . . .
C92 C -0.3594(2) 0.71941(16) 0.40347(15) 0.0512(8) Uani 1 1 d . . .
H92A H -0.4004 0.7424 0.4302 0.061 Uiso 1 1 calc R . .
C93 C -0.4328(4) 0.5968(2) 0.0986(2) 0.0868(13) Uani 1 1 d . . .
H93A H -0.4326 0.6473 0.1179 0.130 Uiso 1 1 calc R . .
H93B H -0.4638 0.5834 0.0537 0.130 Uiso 1 1 calc R . .
H93C H -0.3567 0.5887 0.1073 0.130 Uiso 1 1 calc R . .
C94 C -0.6212(3) 0.20897(17) 0.04686(16) 0.0586(8) Uani 1 1 d . . .
H94A H -0.6210 0.1593 0.0245 0.088 Uiso 1 1 calc R . .
H94B H -0.6970 0.2175 0.0377 0.088 Uiso 1 1 calc R . .
H94C H -0.5936 0.2181 0.0915 0.088 Uiso 1 1 calc R . .
C95 C -0.0557(4) 0.4346(3) 0.0575(2) 0.1097(17) Uani 1 1 d . . .
H95A H -0.0445 0.4795 0.0482 0.165 Uiso 1 1 calc R . .
H95B H -0.0786 0.3944 0.0188 0.165 Uiso 1 1 calc R . .
H95C H 0.0137 0.4301 0.0834 0.165 Uiso 1 1 calc R . .
C96 C -0.3244(3) 0.1324(2) 0.1233(2) 0.0879(13) Uani 1 1 d . . .
H96A H -0.3252 0.0938 0.1416 0.132 Uiso 1 1 calc R . .
H96B H -0.3200 0.1139 0.0804 0.132 Uiso 1 1 calc R . .
H96C H -0.3924 0.1513 0.1240 0.132 Uiso 1 1 calc R . .
C97 C -0.1650(4) 0.2002(2) 0.4111(2) 0.0999(15) Uani 1 1 d . . .
H97A H -0.2159 0.1703 0.4244 0.150 Uiso 1 1 calc R . .
H97B H -0.1013 0.2267 0.4463 0.150 Uiso 1 1 calc R . .
H97C H -0.1391 0.1700 0.3780 0.150 Uiso 1 1 calc R . .
C98 C 0.0921(3) 0.5045(2) 0.34651(18) 0.0718(10) Uani 1 1 d . . .
H98A H 0.1352 0.5287 0.3253 0.108 Uiso 1 1 calc R . .
H98B H 0.1413 0.5027 0.3846 0.108 Uiso 1 1 calc R . .
H98C H 0.0343 0.5307 0.3569 0.108 Uiso 1 1 calc R . .
C99 C -0.1521(3) 0.6209(2) 0.4930(3) 0.1047(17) Uani 1 1 d . . .
H99A H -0.0746 0.6453 0.5037 0.157 Uiso 1 1 calc R . .
H99B H -0.1819 0.6360 0.5291 0.157 Uiso 1 1 calc R . .
H99C H -0.1955 0.6331 0.4586 0.157 Uiso 1 1 calc R . .
C100 C -0.5781(3) 0.3019(2) 0.4310(2) 0.0786(11) Uani 1 1 d . . .
H10A H -0.6545 0.2748 0.4174 0.118 Uiso 1 1 calc R . .
H10B H -0.5533 0.3185 0.4763 0.118 Uiso 1 1 calc R . .
H10C H -0.5297 0.2712 0.4142 0.118 Uiso 1 1 calc R . .
C101 C -0.3534(3) 0.33740(17) 0.02384(14) 0.0508(8) Uani 1 1 d . . .
H10D H -0.3893 0.2918 -0.0096 0.061 Uiso 1 1 calc R . .
H10E H -0.3158 0.3694 0.0056 0.061 Uiso 1 1 calc R . .
C102 C -0.0318(3) 0.28847(19) 0.22854(14) 0.0553(8) Uani 1 1 d . . .
H10F H 0.0439 0.3133 0.2327 0.066 Uiso 1 1 calc R . .
H10G H -0.0313 0.2369 0.2194 0.066 Uiso 1 1 calc R . .
C103 C -0.1560(2) 0.39969(17) 0.46604(13) 0.0464(7) Uani 1 1 d . . .
H10H H -0.0956 0.4386 0.4957 0.056 Uiso 1 1 calc R . .
H10I H -0.1667 0.3617 0.4850 0.056 Uiso 1 1 calc R . .
C104 C -0.5762(2) 0.50492(16) 0.40663(14) 0.0470(7) Uani 1 1 d . . .
H10J H -0.6373 0.4770 0.4158 0.056 Uiso 1 1 calc R . .
H10K H -0.5667 0.5556 0.4318 0.056 Uiso 1 1 calc R . .
C105 C -0.6893(2) 0.47205(17) 0.13640(14) 0.0514(8) Uani 1 1 d . . .
H10L H -0.6913 0.5191 0.1304 0.062 Uiso 1 1 calc R . .
H10M H -0.7637 0.4414 0.1157 0.062 Uiso 1 1 calc R . .
C106 C -0.4925(3) 0.26077(19) 0.26743(17) 0.0648(9) Uani 1 1 d . . .
H10N H -0.4392 0.2432 0.2947 0.078 Uiso 1 1 calc R . .
H10O H -0.5246 0.2962 0.2941 0.078 Uiso 1 1 calc R . .
C107 C -0.4306(3) 0.29720(18) 0.23075(16) 0.0609(9) Uani 1 1 d . . .
H10P H -0.3821 0.2662 0.2133 0.073 Uiso 1 1 calc R . .
H10Q H -0.4853 0.3025 0.1957 0.073 Uiso 1 1 calc R . .
C108 C -0.3603(3) 0.37029(19) 0.27012(17) 0.0653(9) Uani 1 1 d . . .
H10R H -0.4033 0.3964 0.2967 0.078 Uiso 1 1 calc R . .
H10S H -0.2936 0.3637 0.2977 0.078 Uiso 1 1 calc R . .
C109 C -0.3238(3) 0.41562(19) 0.23273(17) 0.0660(9) Uani 1 1 d U . .
H10T H -0.3899 0.4264 0.2081 0.079 Uiso 1 1 calc R . .
H10U H -0.2860 0.3883 0.2035 0.079 Uiso 1 1 calc R . .
C110 C -0.2428(3) 0.48776(19) 0.27583(19) 0.0717(10) Uani 1 1 d U . .
H11B H -0.2662 0.5059 0.3143 0.086 Uiso 1 1 calc R . .
H11C H -0.1666 0.4791 0.2874 0.086 Uiso 1 1 calc R . .
C111 C -0.2439(3) 0.54177(19) 0.24305(17) 0.0691(9) Uani 1 1 d U . .
H11D H -0.3213 0.5428 0.2234 0.083 Uiso 1 1 calc R . .
H11E H -0.2047 0.5291 0.2102 0.083 Uiso 1 1 calc R . .
C112 C -0.7061(2) 0.42910(15) 0.22904(14) 0.0430(7) Uani 1 1 d . . .
C113 C -0.6630(2) 0.48217(15) 0.20642(14) 0.0407(7) Uani 1 1 d . . .
C114 C -0.5942(2) 0.54498(15) 0.25097(14) 0.0430(7) Uani 1 1 d . . .
H11F H -0.5650 0.5825 0.2378 0.052 Uiso 1 1 calc R . .
C115 C -0.5684(2) 0.55269(14) 0.31460(14) 0.0411(7) Uani 1 1 d . . .
C116 C -0.6080(2) 0.49815(15) 0.33719(13) 0.0403(7) Uani 1 1 d . . .
C117 C -0.6796(2) 0.43642(15) 0.29267(14) 0.0430(7) Uani 1 1 d . . .
H11G H -0.7103 0.3993 0.3058 0.052 Uiso 1 1 calc R . .
O1 O -0.1134(2) 1.01359(14) 0.14470(13) 0.0853(8) Uani 1 1 d . . .
O2 O -0.23012(18) 0.74465(11) 0.17155(11) 0.0608(6) Uani 1 1 d . . .
O3 O -0.14812(18) 0.96348(12) 0.35632(11) 0.0644(6) Uani 1 1 d . . .
O4 O 0.19388(17) 1.16800(12) 0.34734(11) 0.0637(6) Uani 1 1 d . . .
O5 O 0.53770(19) 1.03978(13) 0.34097(12) 0.0699(7) Uani 1 1 d . . .
O6 O 0.24851(19) 0.98970(11) 0.48449(10) 0.0589(6) Uani 1 1 d . . .
O7 O 0.1284(2) 0.62397(13) 0.17357(12) 0.0755(7) Uani 1 1 d . . .
O8 O 0.03038(19) 0.80260(13) 0.02928(11) 0.0643(6) Uani 1 1 d . . .
O9 O 0.2861(3) 0.99081(16) 0.12325(17) 0.1104(11) Uani 1 1 d U . .
O10 O 0.4764(2) 0.80851(12) 0.14696(10) 0.0618(6) Uani 1 1 d . . .
O11 O 0.0378(2) 0.76494(18) 0.32906(15) 0.0980(9) Uani 1 1 d U . .
O12 O 0.42187(17) 0.78086(12) 0.37244(9) 0.0533(5) Uani 1 1 d . . .
N1 N 0.5180(3) 0.9358(2) 0.06570(16) 0.0827(10) Uani 1 1 d . . .
N2 N 0.3840(3) 0.90181(16) 0.13987(14) 0.0680(8) Uani 1 1 d . . .
N3 N 0.2177(4) 0.7042(3) 0.4370(2) 0.1224(16) Uani 1 1 d . . .
N4 N 0.2297(2) 0.77274(14) 0.34954(12) 0.0518(6) Uani 1 1 d . . .
C1 C -0.2028(2) 0.81185(16) 0.16530(15) 0.0474(7) Uani 1 1 d . . .
C2 C -0.2126(2) 0.87574(17) 0.20825(15) 0.0502(8) Uani 1 1 d . . .
H2A H -0.2404 0.8732 0.2424 0.060 Uiso 1 1 calc R . .
C3 C -0.1819(2) 0.94312(17) 0.20148(15) 0.0501(8) Uani 1 1 d . . .
C4 C -0.1434(3) 0.94477(18) 0.14937(17) 0.0575(8) Uani 1 1 d . . .
C5 C -0.1352(3) 0.88134(19) 0.10606(16) 0.0570(8) Uani 1 1 d . . .
H5A H -0.1105 0.8839 0.0709 0.068 Uiso 1 1 calc R . .
C6 C -0.1627(2) 0.81384(17) 0.11348(15) 0.0508(8) Uani 1 1 d . . .
C7 C -0.0611(3) 1.01487(15) 0.35567(15) 0.0480(7) Uani 1 1 d . . .
C8 C 0.0406(3) 1.03936(15) 0.40164(14) 0.0476(7) Uani 1 1 d . . .
H8A H 0.0519 1.0212 0.4355 0.057 Uiso 1 1 calc R . .
C9 C 0.1267(2) 1.09044(15) 0.39876(14) 0.0433(7) Uani 1 1 d . . .
C10 C 0.1061(2) 1.11790(15) 0.34866(15) 0.0463(7) Uani 1 1 d . . .
C11 C 0.0036(2) 1.09409(16) 0.30283(15) 0.0477(7) Uani 1 1 d . . .
H11A H -0.0090 1.1139 0.2701 0.057 Uiso 1 1 calc R . .
C12 C -0.0808(2) 1.04124(16) 0.30478(15) 0.0474(7) Uani 1 1 d . . .
C13 C 0.3223(2) 1.00073(15) 0.44903(13) 0.0429(7) Uani 1 1 d . . .
C14 C 0.3954(2) 0.95536(16) 0.43261(13) 0.0449(7) Uani 1 1 d . . .
H14A H 0.3965 0.9149 0.4464 0.054 Uiso 1 1 calc R . .
C15 C 0.4675(2) 0.96785(16) 0.39631(14) 0.0461(7) Uani 1 1 d . . .
C16 C 0.4650(2) 1.02964(17) 0.37730(15) 0.0492(7) Uani 1 1 d . . .
C17 C 0.3933(2) 1.07619(16) 0.39516(14) 0.0499(7) Uani 1 1 d . . .
H17A H 0.3942 1.1177 0.3829 0.060 Uiso 1 1 calc R . .
C18 C 0.3207(2) 1.06263(15) 0.43062(13) 0.0424(7) Uani 1 1 d . . .
C19 C 0.4242(2) 0.79177(16) 0.31431(13) 0.0423(7) Uani 1 1 d . . .
C20 C 0.4906(2) 0.85555(16) 0.31674(14) 0.0435(7) Uani 1 1 d . . .
C21 C 0.5034(2) 0.86079(17) 0.25939(15) 0.0487(7) Uani 1 1 d . . .
H21A H 0.5497 0.9018 0.2588 0.058 Uiso 1 1 calc R . .
C22 C 0.4489(3) 0.80667(17) 0.20335(15) 0.0475(7) Uani 1 1 d . . .
C23 C 0.3772(2) 0.74505(16) 0.20095(14) 0.0441(7) Uani 1 1 d . . .
C24 C 0.3682(2) 0.73844(16) 0.25836(14) 0.0449(7) Uani 1 1 d . . .
H24A H 0.3233 0.6969 0.2591 0.054 Uiso 1 1 calc R . .
C25 C 0.1004(3) 0.66794(17) 0.13714(15) 0.0545(8) Uani 1 1 d . . .
C26 C 0.1889(3) 0.69969(16) 0.11875(13) 0.0483(7) Uani 1 1 d . . .
C27 C 0.1649(3) 0.74426(16) 0.08211(14) 0.0491(7) Uani 1 1 d . . .
H27A H 0.2226 0.7655 0.0687 0.059 Uiso 1 1 calc R . .
C28 C 0.0577(3) 0.75790(16) 0.06498(14) 0.0496(7) Uani 1 1 d . . .
C29 C -0.0306(3) 0.72732(16) 0.08419(14) 0.0495(7) Uani 1 1 d . . .
C30 C -0.0072(3) 0.68128(17) 0.11927(15) 0.0562(8) Uani 1 1 d . . .
H30A H -0.0656 0.6586 0.1312 0.067 Uiso 1 1 calc R . .
C31 C 0.4385(4) 0.9721(2) 0.0783(2) 0.0795(11) Uani 1 1 d . . .
H31A H 0.4270 1.0099 0.0619 0.095 Uiso 1 1 calc R . .
C32 C 0.3718(3) 0.9552(2) 0.1154(2) 0.0738(10) Uani 1 1 d . . .
C33 C 0.4640(3) 0.86701(17) 0.12680(15) 0.0522(8) Uani 1 1 d . . .
C34 C 0.5315(3) 0.8828(2) 0.09072(17) 0.0673(10) Uani 1 1 d . . .
H34A H 0.5876 0.8563 0.0835 0.081 Uiso 1 1 calc R . .
C35 C 0.1319(3) 0.75183(19) 0.36084(17) 0.0614(9) Uani 1 1 d . . .
C36 C 0.1260(4) 0.7171(2) 0.4041(2) 0.0926(14) Uani 1 1 d . . .
H36A H 0.0562 0.7022 0.4104 0.111 Uiso 1 1 calc R . .
C37 C 0.3153(4) 0.7243(3) 0.4255(2) 0.1026(16) Uani 1 1 d . . .
H37A H 0.3815 0.7152 0.4476 0.123 Uiso 1 1 calc R . .
C38 C 0.3191(3) 0.75833(17) 0.38146(15) 0.0518(8) Uani 1 1 d . . .
C39 C -0.1017(5) 1.0194(3) 0.0869(2) 0.1171(18) Uani 1 1 d . . .
H39A H -0.0811 1.0698 0.0908 0.176 Uiso 1 1 calc R . .
H39B H -0.1721 0.9980 0.0551 0.176 Uiso 1 1 calc R . .
H39C H -0.0437 0.9944 0.0749 0.176 Uiso 1 1 calc R . .
C40 C -0.2717(3) 0.7413(2) 0.22407(18) 0.0760(11) Uani 1 1 d . . .
H40A H -0.2869 0.6916 0.2233 0.114 Uiso 1 1 calc R . .
H40B H -0.3402 0.7600 0.2219 0.114 Uiso 1 1 calc R . .
H40C H -0.2162 0.7699 0.2626 0.114 Uiso 1 1 calc R . .
C41 C -0.1264(3) 0.9251(2) 0.40025(18) 0.0730(10) Uani 1 1 d . . .
H41A H -0.1938 0.8914 0.3953 0.110 Uiso 1 1 calc R . .
H41B H -0.1035 0.9590 0.4425 0.110 Uiso 1 1 calc R . .
H41C H -0.0671 0.8990 0.3928 0.110 Uiso 1 1 calc R . .
C42 C 0.1717(3) 1.2055(2) 0.3034(2) 0.0904(14) Uani 1 1 d . . .
H42A H 0.2396 1.2381 0.3070 0.136 Uiso 1 1 calc R . .
H42B H 0.1142 1.2329 0.3117 0.136 Uiso 1 1 calc R . .
H42C H 0.1462 1.1712 0.2614 0.136 Uiso 1 1 calc R . .
C43 C 0.5443(4) 1.1046(2) 0.3242(2) 0.0957(14) Uani 1 1 d . . .
H43A H 0.5978 1.1054 0.2994 0.144 Uiso 1 1 calc R . .
H43B H 0.5682 1.1462 0.3619 0.144 Uiso 1 1 calc R . .
H43C H 0.4712 1.1060 0.2999 0.144 Uiso 1 1 calc R . .
C44 C 0.2443(3) 0.92692(18) 0.50344(17) 0.0656(9) Uani 1 1 d . . .
H44A H 0.1896 0.9262 0.5275 0.098 Uiso 1 1 calc R . .
H44B H 0.3174 0.9277 0.5290 0.098 Uiso 1 1 calc R . .
H44C H 0.2230 0.8842 0.4667 0.098 Uiso 1 1 calc R . .
C45 C 0.0445(4) 0.5935(2) 0.1978(2) 0.0970(14) Uani 1 1 d . . .
H45A H 0.0758 0.5638 0.2214 0.146 Uiso 1 1 calc R . .
H45B H -0.0186 0.5642 0.1634 0.146 Uiso 1 1 calc R . .
H45C H 0.0195 0.6320 0.2250 0.146 Uiso 1 1 calc R . .
C46 C 0.1078(3) 0.8240(2) -0.00202(17) 0.0687(10) Uani 1 1 d . . .
H46A H 0.0777 0.8549 -0.0246 0.103 Uiso 1 1 calc R . .
H46B H 0.1207 0.7816 -0.0313 0.103 Uiso 1 1 calc R . .
H46C H 0.1780 0.8500 0.0284 0.103 Uiso 1 1 calc R . .
C47 C -0.1890(2) 1.01188(17) 0.25149(16) 0.0568(8) Uani 1 1 d . . .
H47A H -0.2039 1.0489 0.2318 0.068 Uiso 1 1 calc R . .
H47B H -0.2518 1.0013 0.2689 0.068 Uiso 1 1 calc R . .
C48 C 0.2398(2) 1.11302(16) 0.44756(14) 0.0491(7) Uani 1 1 d . . .
H48A H 0.2279 1.1133 0.4882 0.059 Uiso 1 1 calc R . .
H48B H 0.2739 1.1622 0.4516 0.059 Uiso 1 1 calc R . .
C49 C 0.5461(2) 0.91654(17) 0.37832(15) 0.0518(8) Uani 1 1 d . . .
H49A H 0.6137 0.9438 0.3742 0.062 Uiso 1 1 calc R . .
H49B H 0.5689 0.8958 0.4118 0.062 Uiso 1 1 calc R . .
C50 C 0.3087(3) 0.68861(16) 0.13946(15) 0.0541(8) Uani 1 1 d . . .
H50A H 0.3059 0.6407 0.1441 0.065 Uiso 1 1 calc R . .
H50B H 0.3465 0.6901 0.1067 0.065 Uiso 1 1 calc R . .
C51 C -0.1477(3) 0.74456(19) 0.06749(15) 0.0600(9) Uani 1 1 d . . .
H51A H -0.2033 0.7041 0.0662 0.072 Uiso 1 1 calc R . .
H51B H -0.1627 0.7491 0.0255 0.072 Uiso 1 1 calc R . .
C52 C 0.2024(3) 0.9624(2) 0.1550(2) 0.0891(11) Uani 1 1 d U . .
H52A H 0.1315 0.9783 0.1443 0.107 Uiso 1 1 calc R . .
H52B H 0.1874 0.9096 0.1412 0.107 Uiso 1 1 calc R . .
C53 C 0.2526(4) 0.9911(2) 0.2211(2) 0.1010(13) Uani 1 1 d U . .
H53A H 0.2668 1.0439 0.2349 0.121 Uiso 1 1 calc R . .
H53B H 0.3240 0.9757 0.2317 0.121 Uiso 1 1 calc R . .
C54 C 0.1667(5) 0.9609(3) 0.2539(2) 0.1163(16) Uani 1 1 d U . .
H54A H 0.1946 0.9855 0.2991 0.140 Uiso 1 1 calc R . .
H54B H 0.0952 0.9748 0.2400 0.140 Uiso 1 1 calc R . .
C55 C 0.1446(5) 0.8854(3) 0.2438(2) 0.1178(17) Uani 1 1 d U . .
H55A H 0.2151 0.8679 0.2461 0.141 Uiso 1 1 calc R . .
H55B H 0.0952 0.8607 0.2016 0.141 Uiso 1 1 calc R . .
C56 C 0.0846(3) 0.8648(2) 0.2962(2) 0.0936(11) Uani 1 1 d U . .
H56A H 0.1383 0.8802 0.3375 0.112 Uiso 1 1 calc R . .
H56B H 0.0204 0.8883 0.2995 0.112 Uiso 1 1 calc R . .
C57 C 0.0492(3) 0.7882(2) 0.27314(18) 0.0845(10) Uani 1 1 d U . .
H57A H 0.1046 0.7656 0.2544 0.101 Uiso 1 1 calc R . .
H57B H -0.0228 0.7742 0.2413 0.101 Uiso 1 1 calc R . .


_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
O13 C64 1.379(4) . ?
O13 C93 1.395(4) . ?
O14 C61 1.380(3) . ?
O14 C94 1.402(4) . ?
O15 C70 1.374(4) . ?
O15 C96 1.410(4) . ?
O16 C67 1.385(4) . ?
O16 C95 1.414(4) . ?
O17 C76 1.371(3) . ?
O17 C98 1.415(4) . ?
O18 C73 1.389(3) . ?
O18 C97 1.407(4) . ?
O19 C82 1.381(3) . ?
O19 C100 1.404(4) . ?
O20 C79 1.379(3) . ?
O20 C99 1.395(4) . ?
O21 C90 1.349(4) . ?
O21 C111 1.493(4) . ?
O22 C91 1.359(3) . ?
O22 C115 1.410(3) . ?
O23 C86 1.343(4) . ?
O23 C106 1.453(4) . ?
O24 C87 1.361(3) . ?
O24 C112 1.408(3) . ?
N5 C89 1.320(4) . ?
N5 C92 1.333(4) . ?
N6 C91 1.318(4) . ?
N6 C90 1.327(4) . ?
N7 C88 1.315(4) . ?
N7 C85 1.323(5) . ?
N8 C86 1.313(4) . ?
N8 C87 1.316(4) . ?
C61 C62 1.381(4) . ?
C61 C66 1.389(4) . ?
C62 C63 1.387(4) . ?
C62 H62A 0.9300 . ?
C63 C64 1.386(4) . ?
C63 C105 1.522(4) . ?
C64 C65 1.390(4) . ?
C65 C66 1.382(4) . ?
C65 H65A 0.9300 . ?
C66 C101 1.512(4) . ?
C67 C72 1.383(4) . ?
C67 C68 1.391(4) . ?
C68 C69 1.383(4) . ?
C68 H68A 0.9300 . ?
C69 C70 1.399(4) . ?
C69 C102 1.513(4) . ?
C70 C71 1.376(4) . ?
C71 C72 1.389(4) . ?
C71 H71A 0.9300 . ?
C72 C101 1.509(4) . ?
C73 C78 1.379(4) . ?
C73 C74 1.385(4) . ?
C74 C75 1.392(4) . ?
C74 C103 1.510(4) . ?
C75 C76 1.392(4) . ?
C75 H75A 0.9300 . ?
C76 C77 1.395(4) . ?
C77 C78 1.383(4) . ?
C77 C102 1.514(4) . ?
C78 H78A 0.9300 . ?
C79 C84 1.382(4) . ?
C79 C80 1.391(4) . ?
C80 C81 1.380(4) . ?
C80 C103 1.516(4) . ?
C81 C82 1.384(4) . ?
C81 H81A 0.9300 . ?
C82 C83 1.389(4) . ?
C83 C84 1.386(4) . ?
C83 C104 1.518(4) . ?
C84 H84A 0.9300 . ?
C85 C86 1.396(5) . ?
C85 H85A 0.9300 . ?
C87 C88 1.378(4) . ?
C88 H88A 0.9300 . ?
C89 C90 1.380(4) . ?
C89 H89A 0.9300 . ?
C91 C92 1.371(4) . ?
C92 H92A 0.9300 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9700 . ?
C101 H10E 0.9700 . ?
C102 H10F 0.9700 . ?
C102 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C104 C116 1.514(4) . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C105 C113 1.512(4) . ?
C105 H10L 0.9700 . ?
C105 H10M 0.9700 . ?
C106 C107 1.508(5) . ?
C106 H10N 0.9700 . ?
C106 H10O 0.9700 . ?
C107 C108 1.491(5) . ?
C107 H10P 0.9700 . ?
C107 H10Q 0.9700 . ?
C108 C109 1.489(5) . ?
C108 H10R 0.9700 . ?
C108 H10S 0.9700 . ?
C109 C110 1.546(5) . ?
C109 H10T 0.9700 . ?
C109 H10U 0.9700 . ?
C110 C111 1.458(5) . ?
C110 H11B 0.9700 . ?
C110 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 C117 1.381(4) . ?
C112 C113 1.383(4) . ?
C113 C114 1.386(4) . ?
C114 C115 1.380(4) . ?
C114 H11F 0.9300 . ?
C115 C116 1.391(4) . ?
C116 C117 1.385(4) . ?
C117 H11G 0.9300 . ?
O1 C4 1.390(4) . ?
O1 C39 1.396(5) . ?
O2 C1 1.370(3) . ?
O2 C40 1.419(4) . ?
O3 C7 1.382(3) . ?
O3 C41 1.416(4) . ?
O4 C10 1.379(3) . ?
O4 C42 1.405(4) . ?
O5 C16 1.380(4) . ?
O5 C43 1.423(4) . ?
O6 C13 1.379(3) . ?
O6 C44 1.411(4) . ?
O7 C25 1.382(4) . ?
O7 C45 1.420(4) . ?
O8 C28 1.380(4) . ?
O8 C46 1.402(4) . ?
O9 C32 1.352(4) . ?
O9 C52 1.521(5) . ?
O10 C33 1.362(4) . ?
O10 C22 1.411(3) . ?
O11 C35 1.327(4) . ?
O11 C57 1.501(5) . ?
O12 C38 1.368(4) . ?
O12 C19 1.411(3) . ?
N1 C31 1.314(5) . ?
N1 C34 1.330(4) . ?
N2 C33 1.305(4) . ?
N2 C32 1.326(4) . ?
N3 C36 1.312(6) . ?
N3 C37 1.324(5) . ?
N4 C38 1.295(4) . ?
N4 C35 1.327(4) . ?
C1 C6 1.387(4) . ?
C1 C2 1.388(4) . ?
C2 C3 1.385(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.382(4) . ?
C3 C47 1.522(4) . ?
C4 C5 1.379(5) . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9300 . ?
C6 C51 1.519(4) . ?
C7 C8 1.380(4) . ?
C7 C12 1.389(4) . ?
C8 C9 1.391(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.387(4) . ?
C9 C48 1.510(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.390(4) . ?
C11 H11A 0.9300 . ?
C12 C47 1.520(4) . ?
C13 C14 1.378(4) . ?
C13 C18 1.390(4) . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.396(4) . ?
C15 C49 1.516(4) . ?
C16 C17 1.386(4) . ?
C17 C18 1.382(4) . ?
C17 H17A 0.9300 . ?
C18 C48 1.520(4) . ?
C19 C24 1.371(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.384(4) . ?
C20 C49 1.515(4) . ?
C21 C22 1.375(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.383(4) . ?
C23 C24 1.381(4) . ?
C23 C50 1.510(4) . ?
C24 H24A 0.9300 . ?
C25 C30 1.383(5) . ?
C25 C26 1.390(4) . ?
C26 C27 1.386(4) . ?
C26 C50 1.515(4) . ?
C27 C28 1.379(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.390(4) . ?
C29 C30 1.383(4) . ?
C29 C51 1.518(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.378(5) . ?
C31 H31A 0.9300 . ?
C33 C34 1.359(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.359(5) . ?
C36 H36A 0.9300 . ?
C37 C38 1.362(5) . ?
C37 H37A 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.418(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.574(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.408(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.652(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.413(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?

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
C64 O13 C93 117.6(3) . . ?
C61 O14 C94 119.2(2) . . ?
C70 O15 C96 118.3(3) . . ?
C67 O16 C95 114.7(3) . . ?
C76 O17 C98 118.1(2) . . ?
C73 O18 C97 114.2(3) . . ?
C82 O19 C100 116.4(2) . . ?
C79 O20 C99 118.1(3) . . ?
C90 O21 C111 116.0(2) . . ?
C91 O22 C115 121.4(2) . . ?
C86 O23 C106 115.8(2) . . ?
C87 O24 C112 121.2(2) . . ?
C89 N5 C92 117.3(3) . . ?
C91 N6 C90 115.8(3) . . ?
C88 N7 C85 117.0(3) . . ?
C86 N8 C87 116.0(3) . . ?
O14 C61 C62 123.6(3) . . ?
O14 C61 C66 115.8(3) . . ?
C62 C61 C66 120.6(3) . . ?
C61 C62 C63 121.7(3) . . ?
C61 C62 H62A 119.1 . . ?
C63 C62 H62A 119.1 . . ?
C64 C63 C62 117.9(3) . . ?
C64 C63 C105 121.6(3) . . ?
C62 C63 C105 120.5(3) . . ?
O13 C64 C63 116.9(3) . . ?
O13 C64 C65 122.9(3) . . ?
C63 C64 C65 120.2(3) . . ?
C66 C65 C64 121.9(3) . . ?
C66 C65 H65A 119.1 . . ?
C64 C65 H65A 119.1 . . ?
C65 C66 C61 117.7(3) . . ?
C65 C66 C101 120.8(3) . . ?
C61 C66 C101 121.4(3) . . ?
O16 C67 C72 119.7(3) . . ?
O16 C67 C68 119.6(3) . . ?
C72 C67 C68 120.6(3) . . ?
C69 C68 C67 121.5(3) . . ?
C69 C68 H68A 119.2 . . ?
C67 C68 H68A 119.2 . . ?
C68 C69 C70 117.6(3) . . ?
C68 C69 C102 121.0(3) . . ?
C70 C69 C102 121.4(3) . . ?
O15 C70 C71 124.3(3) . . ?
O15 C70 C69 115.1(3) . . ?
C71 C70 C69 120.6(3) . . ?
C70 C71 C72 121.7(3) . . ?
C70 C71 H71A 119.2 . . ?
C72 C71 H71A 119.2 . . ?
C67 C72 C71 117.9(3) . . ?
C67 C72 C101 121.5(3) . . ?
C71 C72 C101 120.5(3) . . ?
C78 C73 C74 121.1(3) . . ?
C78 C73 O18 120.2(3) . . ?
C74 C73 O18 118.7(3) . . ?
C73 C74 C75 117.3(3) . . ?
C73 C74 C103 122.6(3) . . ?
C75 C74 C103 120.1(3) . . ?
C74 C75 C76 121.7(3) . . ?
C74 C75 H75A 119.2 . . ?
C76 C75 H75A 119.2 . . ?
O17 C76 C75 123.2(3) . . ?
O17 C76 C77 116.4(3) . . ?
C75 C76 C77 120.4(3) . . ?
C78 C77 C76 117.4(3) . . ?
C78 C77 C102 121.8(3) . . ?
C76 C77 C102 120.9(3) . . ?
C73 C78 C77 122.1(3) . . ?
C73 C78 H78A 118.9 . . ?
C77 C78 H78A 118.9 . . ?
O20 C79 C84 123.4(3) . . ?
O20 C79 C80 116.1(2) . . ?
C84 C79 C80 120.4(3) . . ?
C81 C80 C79 117.7(3) . . ?
C81 C80 C103 120.3(3) . . ?
C79 C80 C103 122.1(3) . . ?
C80 C81 C82 122.0(3) . . ?
C80 C81 H81A 119.0 . . ?
C82 C81 H81A 119.0 . . ?
O19 C82 C81 123.2(3) . . ?
O19 C82 C83 116.4(3) . . ?
C81 C82 C83 120.4(3) . . ?
C84 C83 C82 117.6(3) . . ?
C84 C83 C104 120.3(3) . . ?
C82 C83 C104 122.0(2) . . ?
C79 C84 C83 121.8(3) . . ?
C79 C84 H84A 119.1 . . ?
C83 C84 H84A 119.1 . . ?
N7 C85 C86 121.2(3) . . ?
N7 C85 H85A 119.4 . . ?
C86 C85 H85A 119.4 . . ?
N8 C86 O23 119.6(3) . . ?
N8 C86 C85 121.8(3) . . ?
O23 C86 C85 118.6(3) . . ?
N8 C87 O24 119.8(3) . . ?
N8 C87 C88 123.0(3) . . ?
O24 C87 C88 117.2(3) . . ?
N7 C88 C87 121.0(3) . . ?
N7 C88 H88A 119.5 . . ?
C87 C88 H88A 119.5 . . ?
N5 C89 C90 121.2(3) . . ?
N5 C89 H89A 119.4 . . ?
C90 C89 H89A 119.4 . . ?
N6 C90 O21 119.8(3) . . ?
N6 C90 C89 122.1(3) . . ?
O21 C90 C89 118.1(3) . . ?
N6 C91 O22 119.5(2) . . ?
N6 C91 C92 123.1(3) . . ?
O22 C91 C92 117.3(3) . . ?
N5 C92 C91 120.4(3) . . ?
N5 C92 H92A 119.8 . . ?
C91 C92 H92A 119.8 . . ?
O13 C93 H93A 109.5 . . ?
O13 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O13 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O14 C94 H94A 109.5 . . ?
O14 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O14 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O16 C95 H95A 109.5 . . ?
O16 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O16 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O15 C96 H96A 109.5 . . ?
O15 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O15 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O18 C97 H97A 109.5 . . ?
O18 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O18 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O17 C98 H98A 109.5 . . ?
O17 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O17 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O20 C99 H99A 109.5 . . ?
O20 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O20 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
O19 C100 H10A 109.5 . . ?
O19 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O19 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C72 C101 C66 111.9(2) . . ?
C72 C101 H10D 109.2 . . ?
C66 C101 H10D 109.2 . . ?
C72 C101 H10E 109.2 . . ?
C66 C101 H10E 109.2 . . ?
H10D C101 H10E 107.9 . . ?
C69 C102 C77 113.3(2) . . ?
C69 C102 H10F 108.9 . . ?
C77 C102 H10F 108.9 . . ?
C69 C102 H10G 108.9 . . ?
C77 C102 H10G 108.9 . . ?
H10F C102 H10G 107.7 . . ?
C74 C103 C80 112.0(2) . . ?
C74 C103 H10H 109.2 . . ?
C80 C103 H10H 109.2 . . ?
C74 C103 H10I 109.2 . . ?
C80 C103 H10I 109.2 . . ?
H10H C103 H10I 107.9 . . ?
C116 C104 C83 112.1(2) . . ?
C116 C104 H10J 109.2 . . ?
C83 C104 H10J 109.2 . . ?
C116 C104 H10K 109.2 . . ?
C83 C104 H10K 109.2 . . ?
H10J C104 H10K 107.9 . . ?
C113 C105 C63 113.0(2) . . ?
C113 C105 H10L 109.0 . . ?
C63 C105 H10L 109.0 . . ?
C113 C105 H10M 109.0 . . ?
C63 C105 H10M 109.0 . . ?
H10L C105 H10M 107.8 . . ?
O23 C106 C107 111.9(3) . . ?
O23 C106 H10N 109.2 . . ?
C107 C106 H10N 109.2 . . ?
O23 C106 H10O 109.2 . . ?
C107 C106 H10O 109.2 . . ?
H10N C106 H10O 107.9 . . ?
C108 C107 C106 113.0(3) . . ?
C108 C107 H10P 109.0 . . ?
C106 C107 H10P 109.0 . . ?
C108 C107 H10Q 109.0 . . ?
C106 C107 H10Q 109.0 . . ?
H10P C107 H10Q 107.8 . . ?
C109 C108 C107 114.0(3) . . ?
C109 C108 H10R 108.7 . . ?
C107 C108 H10R 108.7 . . ?
C109 C108 H10S 108.7 . . ?
C107 C108 H10S 108.7 . . ?
H10R C108 H10S 107.6 . . ?
C108 C109 C110 111.7(3) . . ?
C108 C109 H10T 109.3 . . ?
C110 C109 H10T 109.3 . . ?
C108 C109 H10U 109.3 . . ?
C110 C109 H10U 109.3 . . ?
H10T C109 H10U 107.9 . . ?
C111 C110 C109 110.1(3) . . ?
C111 C110 H11B 109.6 . . ?
C109 C110 H11B 109.6 . . ?
C111 C110 H11C 109.6 . . ?
C109 C110 H11C 109.6 . . ?
H11B C110 H11C 108.1 . . ?
C110 C111 O21 109.1(3) . . ?
C110 C111 H11D 109.9 . . ?
O21 C111 H11D 109.9 . . ?
C110 C111 H11E 109.9 . . ?
O21 C111 H11E 109.9 . . ?
H11D C111 H11E 108.3 . . ?
C117 C112 C113 122.3(3) . . ?
C117 C112 O24 120.8(3) . . ?
C113 C112 O24 116.5(3) . . ?
C112 C113 C114 116.8(3) . . ?
C112 C113 C105 121.7(3) . . ?
C114 C113 C105 121.5(3) . . ?
C115 C114 C113 121.0(3) . . ?
C115 C114 H11F 119.5 . . ?
C113 C114 H11F 119.5 . . ?
C114 C115 C116 122.3(3) . . ?
C114 C115 O22 120.5(3) . . ?
C116 C115 O22 116.9(3) . . ?
C117 C116 C115 116.5(3) . . ?
C117 C116 C104 120.9(3) . . ?
C115 C116 C104 122.6(3) . . ?
C112 C117 C116 121.1(3) . . ?
C112 C117 H11G 119.5 . . ?
C116 C117 H11G 119.5 . . ?
C4 O1 C39 118.9(3) . . ?
C1 O2 C40 117.6(3) . . ?
C7 O3 C41 118.5(3) . . ?
C10 O4 C42 117.9(3) . . ?
C16 O5 C43 117.6(3) . . ?
C13 O6 C44 118.4(2) . . ?
C25 O7 C45 119.0(3) . . ?
C28 O8 C46 118.8(3) . . ?
C32 O9 C52 117.3(3) . . ?
C33 O10 C22 119.7(2) . . ?
C35 O11 C57 114.7(3) . . ?
C38 O12 C19 118.3(2) . . ?
C31 N1 C34 117.0(3) . . ?
C33 N2 C32 115.4(3) . . ?
C36 N3 C37 118.0(4) . . ?
C38 N4 C35 117.0(3) . . ?
O2 C1 C6 116.6(3) . . ?
O2 C1 C2 122.9(3) . . ?
C6 C1 C2 120.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2A 119.2 . . ?
C1 C2 H2A 119.2 . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 C47 122.6(3) . . ?
C2 C3 C47 119.6(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 O1 123.6(3) . . ?
C3 C4 O1 115.6(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C51 121.6(3) . . ?
C1 C6 C51 120.9(3) . . ?
C8 C7 O3 123.6(3) . . ?
C8 C7 C12 120.5(3) . . ?
O3 C7 C12 115.9(3) . . ?
C7 C8 C9 121.8(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 117.7(3) . . ?
C10 C9 C48 121.6(3) . . ?
C8 C9 C48 120.7(3) . . ?
O4 C10 C11 123.5(3) . . ?
O4 C10 C9 115.8(3) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C7 C12 C11 117.9(3) . . ?
C7 C12 C47 121.6(3) . . ?
C11 C12 C47 120.5(3) . . ?
C14 C13 O6 124.0(3) . . ?
C14 C13 C18 120.3(3) . . ?
O6 C13 C18 115.7(3) . . ?
C13 C14 C15 122.3(3) . . ?
C13 C14 H14A 118.9 . . ?
C15 C14 H14A 118.9 . . ?
C14 C15 C16 117.4(3) . . ?
C14 C15 C49 121.2(3) . . ?
C16 C15 C49 121.5(3) . . ?
O5 C16 C17 124.3(3) . . ?
O5 C16 C15 115.4(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 121.9(3) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C48 120.9(3) . . ?
C13 C18 C48 121.2(3) . . ?
C24 C19 C20 122.4(3) . . ?
C24 C19 O12 120.2(3) . . ?
C20 C19 O12 117.2(3) . . ?
C19 C20 C21 116.1(3) . . ?
C19 C20 C49 122.3(3) . . ?
C21 C20 C49 121.6(3) . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 O10 119.8(3) . . ?
C23 C22 O10 117.5(3) . . ?
C24 C23 C22 116.4(3) . . ?
C24 C23 C50 120.9(3) . . ?
C22 C23 C50 122.7(3) . . ?
C19 C24 C23 121.4(3) . . ?
C19 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
O7 C25 C30 124.0(3) . . ?
O7 C25 C26 115.6(3) . . ?
C30 C25 C26 120.3(3) . . ?
C27 C26 C25 117.7(3) . . ?
C27 C26 C50 120.4(3) . . ?
C25 C26 C50 121.8(3) . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
O8 C28 C27 123.6(3) . . ?
O8 C28 C29 115.6(3) . . ?
C27 C28 C29 120.9(3) . . ?
C30 C29 C28 117.4(3) . . ?
C30 C29 C51 121.7(3) . . ?
C28 C29 C51 120.9(3) . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30A 119.0 . . ?
C25 C30 H30A 119.0 . . ?
N1 C31 C32 121.2(4) . . ?
N1 C31 H31A 119.4 . . ?
C32 C31 H31A 119.4 . . ?
N2 C32 O9 119.1(3) . . ?
N2 C32 C31 122.1(4) . . ?
O9 C32 C31 118.7(3) . . ?
N2 C33 C34 123.8(3) . . ?
N2 C33 O10 118.5(3) . . ?
C34 C33 O10 117.5(3) . . ?
N1 C34 C33 120.5(4) . . ?
N1 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
O11 C35 N4 119.3(3) . . ?
O11 C35 C36 119.2(3) . . ?
N4 C35 C36 121.5(4) . . ?
N3 C36 C35 120.8(4) . . ?
N3 C36 H36A 119.6 . . ?
C35 C36 H36A 119.6 . . ?
N3 C37 C38 120.2(4) . . ?
N3 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
N4 C38 C37 122.5(3) . . ?
N4 C38 O12 118.7(3) . . ?
C37 C38 O12 118.7(3) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C12 C47 C3 112.1(2) . . ?
C12 C47 H47A 109.2 . . ?
C3 C47 H47A 109.2 . . ?
C12 C47 H47B 109.2 . . ?
C3 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C9 C48 C18 112.6(2) . . ?
C9 C48 H48A 109.1 . . ?
C18 C48 H48A 109.1 . . ?
C9 C48 H48B 109.1 . . ?
C18 C48 H48B 109.1 . . ?
H48A C48 H48B 107.8 . . ?
C20 C49 C15 112.0(2) . . ?
C20 C49 H49A 109.2 . . ?
C15 C49 H49A 109.2 . . ?
C20 C49 H49B 109.2 . . ?
C15 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C23 C50 C26 113.2(2) . . ?
C23 C50 H50A 108.9 . . ?
C26 C50 H50A 108.9 . . ?
C23 C50 H50B 108.9 . . ?
C26 C50 H50B 108.9 . . ?
H50A C50 H50B 107.8 . . ?
C29 C51 C6 113.8(2) . . ?
C29 C51 H51A 108.8 . . ?
C6 C51 H51A 108.8 . . ?
C29 C51 H51B 108.8 . . ?
C6 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 O9 106.8(4) . . ?
C53 C52 H52A 110.4 . . ?
O9 C52 H52A 110.4 . . ?
C53 C52 H52B 110.4 . . ?
O9 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
C52 C53 C54 106.8(4) . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C55 C54 C53 117.9(5) . . ?
C55 C54 H54A 107.8 . . ?
C53 C54 H54A 107.8 . . ?
C55 C54 H54B 107.8 . . ?
C53 C54 H54B 107.8 . . ?
H54A C54 H54B 107.2 . . ?
C54 C55 C56 112.2(4) . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55B 109.2 . . ?
C56 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C57 C56 C55 105.3(4) . . ?
C57 C56 H56A 110.7 . . ?
C55 C56 H56A 110.7 . . ?
C57 C56 H56B 110.7 . . ?
C55 C56 H56B 110.7 . . ?
H56A C56 H56B 108.8 . . ?
C56 C57 O11 106.4(3) . . ?
C56 C57 H57A 110.4 . . ?
O11 C57 H57A 110.4 . . ?
C56 C57 H57B 110.4 . . ?
O11 C57 H57B 110.4 . . ?
H57A C57 H57B 108.6 . . ?

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
C94 O14 C61 C62 -22.7(4) . . . . ?
C94 O14 C61 C66 159.0(3) . . . . ?
O14 C61 C62 C63 -177.5(3) . . . . ?
C66 C61 C62 C63 0.8(4) . . . . ?
C61 C62 C63 C64 0.6(4) . . . . ?
C61 C62 C63 C105 -178.6(3) . . . . ?
C93 O13 C64 C63 -156.3(3) . . . . ?
C93 O13 C64 C65 23.8(4) . . . . ?
C62 C63 C64 O13 178.6(3) . . . . ?
C105 C63 C64 O13 -2.2(4) . . . . ?
C62 C63 C64 C65 -1.4(4) . . . . ?
C105 C63 C64 C65 177.8(3) . . . . ?
O13 C64 C65 C66 -179.1(3) . . . . ?
C63 C64 C65 C66 0.9(4) . . . . ?
C64 C65 C66 C61 0.4(4) . . . . ?
C64 C65 C66 C101 -177.4(3) . . . . ?
O14 C61 C66 C65 177.1(3) . . . . ?
C62 C61 C66 C65 -1.3(4) . . . . ?
O14 C61 C66 C101 -5.1(4) . . . . ?
C62 C61 C66 C101 176.6(3) . . . . ?
C95 O16 C67 C72 -108.5(4) . . . . ?
C95 O16 C67 C68 74.6(4) . . . . ?
O16 C67 C68 C69 177.4(3) . . . . ?
C72 C67 C68 C69 0.5(5) . . . . ?
C67 C68 C69 C70 2.0(4) . . . . ?
C67 C68 C69 C102 -178.2(3) . . . . ?
C96 O15 C70 C71 5.2(5) . . . . ?
C96 O15 C70 C69 -174.8(3) . . . . ?
C68 C69 C70 O15 177.1(3) . . . . ?
C102 C69 C70 O15 -2.7(4) . . . . ?
C68 C69 C70 C71 -2.9(4) . . . . ?
C102 C69 C70 C71 177.4(3) . . . . ?
O15 C70 C71 C72 -178.6(3) . . . . ?
C69 C70 C71 C72 1.3(4) . . . . ?
O16 C67 C72 C71 -179.0(3) . . . . ?
C68 C67 C72 C71 -2.0(4) . . . . ?
O16 C67 C72 C101 -1.6(4) . . . . ?
C68 C67 C72 C101 175.3(3) . . . . ?
C70 C71 C72 C67 1.2(4) . . . . ?
C70 C71 C72 C101 -176.2(3) . . . . ?
C97 O18 C73 C78 73.8(4) . . . . ?
C97 O18 C73 C74 -108.6(3) . . . . ?
C78 C73 C74 C75 -1.9(4) . . . . ?
O18 C73 C74 C75 -179.4(2) . . . . ?
C78 C73 C74 C103 177.3(3) . . . . ?
O18 C73 C74 C103 -0.2(4) . . . . ?
C73 C74 C75 C76 0.9(4) . . . . ?
C103 C74 C75 C76 -178.3(3) . . . . ?
C98 O17 C76 C75 8.3(4) . . . . ?
C98 O17 C76 C77 -172.1(3) . . . . ?
C74 C75 C76 O17 -179.3(3) . . . . ?
C74 C75 C76 C77 1.1(4) . . . . ?
O17 C76 C77 C78 178.2(2) . . . . ?
C75 C76 C77 C78 -2.1(4) . . . . ?
O17 C76 C77 C102 -1.6(4) . . . . ?
C75 C76 C77 C102 178.0(3) . . . . ?
C74 C73 C78 C77 0.8(4) . . . . ?
O18 C73 C78 C77 178.3(3) . . . . ?
C76 C77 C78 C73 1.2(4) . . . . ?
C102 C77 C78 C73 -178.9(3) . . . . ?
C99 O20 C79 C84 15.3(5) . . . . ?
C99 O20 C79 C80 -165.8(3) . . . . ?
O20 C79 C80 C81 178.5(3) . . . . ?
C84 C79 C80 C81 -2.6(4) . . . . ?
O20 C79 C80 C103 -2.9(4) . . . . ?
C84 C79 C80 C103 176.0(3) . . . . ?
C79 C80 C81 C82 1.7(4) . . . . ?
C103 C80 C81 C82 -177.0(3) . . . . ?
C100 O19 C82 C81 24.4(4) . . . . ?
C100 O19 C82 C83 -156.2(3) . . . . ?
C80 C81 C82 O19 -179.6(3) . . . . ?
C80 C81 C82 C83 1.0(4) . . . . ?
O19 C82 C83 C84 177.8(2) . . . . ?
C81 C82 C83 C84 -2.8(4) . . . . ?
O19 C82 C83 C104 -3.1(4) . . . . ?
C81 C82 C83 C104 176.3(3) . . . . ?
O20 C79 C84 C83 179.7(3) . . . . ?
C80 C79 C84 C83 0.8(4) . . . . ?
C82 C83 C84 C79 1.9(4) . . . . ?
C104 C83 C84 C79 -177.3(3) . . . . ?
C88 N7 C85 C86 0.1(5) . . . . ?
C87 N8 C86 O23 178.0(3) . . . . ?
C87 N8 C86 C85 -1.7(4) . . . . ?
C106 O23 C86 N8 -6.7(4) . . . . ?
C106 O23 C86 C85 173.0(3) . . . . ?
N7 C85 C86 N8 1.2(5) . . . . ?
N7 C85 C86 O23 -178.5(3) . . . . ?
C86 N8 C87 O24 -177.8(3) . . . . ?
C86 N8 C87 C88 1.0(4) . . . . ?
C112 O24 C87 N8 1.0(4) . . . . ?
C112 O24 C87 C88 -177.8(3) . . . . ?
C85 N7 C88 C87 -0.8(5) . . . . ?
N8 C87 C88 N7 0.3(5) . . . . ?
O24 C87 C88 N7 179.1(3) . . . . ?
C92 N5 C89 C90 1.3(5) . . . . ?
C91 N6 C90 O21 179.6(3) . . . . ?
C91 N6 C90 C89 -1.2(5) . . . . ?
C111 O21 C90 N6 1.5(4) . . . . ?
C111 O21 C90 C89 -177.8(3) . . . . ?
N5 C89 C90 N6 0.3(5) . . . . ?
N5 C89 C90 O21 179.5(3) . . . . ?
C90 N6 C91 O22 -177.5(3) . . . . ?
C90 N6 C91 C92 0.5(4) . . . . ?
C115 O22 C91 N6 -6.8(4) . . . . ?
C115 O22 C91 C92 175.2(3) . . . . ?
C89 N5 C92 C91 -2.0(5) . . . . ?
N6 C91 C92 N5 1.2(5) . . . . ?
O22 C91 C92 N5 179.2(3) . . . . ?
C67 C72 C101 C66 -95.7(3) . . . . ?
C71 C72 C101 C66 81.6(3) . . . . ?
C65 C66 C101 C72 90.7(3) . . . . ?
C61 C66 C101 C72 -87.1(3) . . . . ?
C68 C69 C102 C77 94.9(3) . . . . ?
C70 C69 C102 C77 -85.4(4) . . . . ?
C78 C77 C102 C69 94.8(4) . . . . ?
C76 C77 C102 C69 -85.4(3) . . . . ?
C73 C74 C103 C80 -92.1(3) . . . . ?
C75 C74 C103 C80 87.0(3) . . . . ?
C81 C80 C103 C74 87.6(3) . . . . ?
C79 C80 C103 C74 -91.1(3) . . . . ?
C84 C83 C104 C116 86.6(3) . . . . ?
C82 C83 C104 C116 -92.5(3) . . . . ?
C64 C63 C105 C113 -91.2(3) . . . . ?
C62 C63 C105 C113 87.9(3) . . . . ?
C86 O23 C106 C107 -72.8(4) . . . . ?
O23 C106 C107 C108 164.5(3) . . . . ?
C106 C107 C108 C109 -164.3(3) . . . . ?
C107 C108 C109 C110 -175.0(3) . . . . ?
C108 C109 C110 C111 -157.7(3) . . . . ?
C109 C110 C111 O21 167.4(3) . . . . ?
C90 O21 C111 C110 -77.4(4) . . . . ?
C87 O24 C112 C117 -62.6(4) . . . . ?
C87 O24 C112 C113 124.0(3) . . . . ?
C117 C112 C113 C114 -2.1(4) . . . . ?
O24 C112 C113 C114 171.3(2) . . . . ?
C117 C112 C113 C105 177.6(2) . . . . ?
O24 C112 C113 C105 -9.1(4) . . . . ?
C63 C105 C113 C112 -90.9(3) . . . . ?
C63 C105 C113 C114 88.8(3) . . . . ?
C112 C113 C114 C115 1.5(4) . . . . ?
C105 C113 C114 C115 -178.2(2) . . . . ?
C113 C114 C115 C116 1.0(4) . . . . ?
C113 C114 C115 O22 -171.8(2) . . . . ?
C91 O22 C115 C114 -60.3(3) . . . . ?
C91 O22 C115 C116 126.5(3) . . . . ?
C114 C115 C116 C117 -2.9(4) . . . . ?
O22 C115 C116 C117 170.2(2) . . . . ?
C114 C115 C116 C104 177.4(2) . . . . ?
O22 C115 C116 C104 -9.5(4) . . . . ?
C83 C104 C116 C117 92.2(3) . . . . ?
C83 C104 C116 C115 -88.1(3) . . . . ?
C113 C112 C117 C116 0.2(4) . . . . ?
O24 C112 C117 C116 -172.9(2) . . . . ?
C115 C116 C117 C112 2.3(4) . . . . ?
C104 C116 C117 C112 -178.0(2) . . . . ?
C40 O2 C1 C6 -179.7(3) . . . . ?
C40 O2 C1 C2 0.9(4) . . . . ?
O2 C1 C2 C3 178.6(3) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
C1 C2 C3 C47 -177.2(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C47 C3 C4 C5 178.1(3) . . . . ?
C2 C3 C4 O1 -179.9(3) . . . . ?
C47 C3 C4 O1 -1.3(4) . . . . ?
C39 O1 C4 C5 16.8(5) . . . . ?
C39 O1 C4 C3 -163.9(4) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
O1 C4 C5 C6 178.0(3) . . . . ?
C4 C5 C6 C1 2.1(4) . . . . ?
C4 C5 C6 C51 -176.8(3) . . . . ?
O2 C1 C6 C5 179.6(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
O2 C1 C6 C51 -1.5(4) . . . . ?
C2 C1 C6 C51 177.8(3) . . . . ?
C41 O3 C7 C8 -10.6(4) . . . . ?
C41 O3 C7 C12 168.9(3) . . . . ?
O3 C7 C8 C9 179.1(3) . . . . ?
C12 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 1.7(4) . . . . ?
C7 C8 C9 C48 -176.3(3) . . . . ?
C42 O4 C10 C11 10.9(5) . . . . ?
C42 O4 C10 C9 -170.5(3) . . . . ?
C8 C9 C10 O4 -179.6(2) . . . . ?
C48 C9 C10 O4 -1.5(4) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C48 C9 C10 C11 177.1(3) . . . . ?
O4 C10 C11 C12 177.3(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C8 C7 C12 C11 -1.7(4) . . . . ?
O3 C7 C12 C11 178.8(2) . . . . ?
C8 C7 C12 C47 176.2(3) . . . . ?
O3 C7 C12 C47 -3.3(4) . . . . ?
C10 C11 C12 C7 2.5(4) . . . . ?
C10 C11 C12 C47 -175.4(3) . . . . ?
C44 O6 C13 C14 -2.3(4) . . . . ?
C44 O6 C13 C18 178.6(3) . . . . ?
O6 C13 C14 C15 179.3(3) . . . . ?
C18 C13 C14 C15 -1.7(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C49 -179.3(3) . . . . ?
C43 O5 C16 C17 4.1(5) . . . . ?
C43 O5 C16 C15 -175.6(3) . . . . ?
C14 C15 C16 O5 -179.7(2) . . . . ?
C49 C15 C16 O5 0.6(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C49 C15 C16 C17 -179.1(3) . . . . ?
O5 C16 C17 C18 178.8(3) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
C16 C17 C18 C13 0.9(4) . . . . ?
C16 C17 C18 C48 -177.7(3) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
O6 C13 C18 C17 179.8(2) . . . . ?
C14 C13 C18 C48 179.3(3) . . . . ?
O6 C13 C18 C48 -1.6(4) . . . . ?
C38 O12 C19 C24 -51.0(4) . . . . ?
C38 O12 C19 C20 133.1(3) . . . . ?
C24 C19 C20 C21 -3.9(4) . . . . ?
O12 C19 C20 C21 171.9(2) . . . . ?
C24 C19 C20 C49 175.9(3) . . . . ?
O12 C19 C20 C49 -8.3(4) . . . . ?
C19 C20 C21 C22 2.6(4) . . . . ?
C49 C20 C21 C22 -177.2(3) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 O10 -170.7(2) . . . . ?
C33 O10 C22 C21 -58.8(4) . . . . ?
C33 O10 C22 C23 128.8(3) . . . . ?
C21 C22 C23 C24 -3.9(4) . . . . ?
O10 C22 C23 C24 168.3(2) . . . . ?
C21 C22 C23 C50 174.2(3) . . . . ?
O10 C22 C23 C50 -13.6(4) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
O12 C19 C24 C23 -174.3(2) . . . . ?
C22 C23 C24 C19 2.6(4) . . . . ?
C50 C23 C24 C19 -175.6(3) . . . . ?
C45 O7 C25 C30 -3.9(5) . . . . ?
C45 O7 C25 C26 175.8(3) . . . . ?
O7 C25 C26 C27 180.0(3) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
O7 C25 C26 C50 -2.1(4) . . . . ?
C30 C25 C26 C50 177.7(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C50 C26 C27 C28 -177.0(3) . . . . ?
C46 O8 C28 C27 13.2(4) . . . . ?
C46 O8 C28 C29 -167.7(3) . . . . ?
C26 C27 C28 O8 179.1(3) . . . . ?
C26 C27 C28 C29 0.2(5) . . . . ?
O8 C28 C29 C30 179.0(3) . . . . ?
C27 C28 C29 C30 -1.9(4) . . . . ?
O8 C28 C29 C51 -1.4(4) . . . . ?
C27 C28 C29 C51 177.7(3) . . . . ?
C28 C29 C30 C25 2.6(4) . . . . ?
C51 C29 C30 C25 -177.0(3) . . . . ?
O7 C25 C30 C29 178.2(3) . . . . ?
C26 C25 C30 C29 -1.5(5) . . . . ?
C34 N1 C31 C32 -0.6(6) . . . . ?
C33 N2 C32 O9 175.7(4) . . . . ?
C33 N2 C32 C31 0.6(6) . . . . ?
C52 O9 C32 N2 -5.3(6) . . . . ?
C52 O9 C32 C31 170.0(4) . . . . ?
N1 C31 C32 N2 -0.2(7) . . . . ?
N1 C31 C32 O9 -175.4(4) . . . . ?
C32 N2 C33 C34 -0.1(5) . . . . ?
C32 N2 C33 O10 -175.8(3) . . . . ?
C22 O10 C33 N2 -31.1(4) . . . . ?
C22 O10 C33 C34 152.9(3) . . . . ?
C31 N1 C34 C33 1.0(6) . . . . ?
N2 C33 C34 N1 -0.7(6) . . . . ?
O10 C33 C34 N1 175.1(3) . . . . ?
C57 O11 C35 N4 12.6(5) . . . . ?
C57 O11 C35 C36 -167.1(4) . . . . ?
C38 N4 C35 O11 -179.6(3) . . . . ?
C38 N4 C35 C36 0.2(5) . . . . ?
C37 N3 C36 C35 -1.8(8) . . . . ?
O11 C35 C36 N3 -179.0(4) . . . . ?
N4 C35 C36 N3 1.2(7) . . . . ?
C36 N3 C37 C38 1.1(8) . . . . ?
C35 N4 C38 C37 -1.0(5) . . . . ?
C35 N4 C38 O12 -178.2(3) . . . . ?
N3 C37 C38 N4 0.4(7) . . . . ?
N3 C37 C38 O12 177.5(4) . . . . ?
C19 O12 C38 N4 -24.8(4) . . . . ?
C19 O12 C38 C37 157.9(3) . . . . ?
C7 C12 C47 C3 -84.5(4) . . . . ?
C11 C12 C47 C3 93.4(3) . . . . ?
C4 C3 C47 C12 -90.3(4) . . . . ?
C2 C3 C47 C12 88.3(3) . . . . ?
C10 C9 C48 C18 -91.7(3) . . . . ?
C8 C9 C48 C18 86.3(3) . . . . ?
C17 C18 C48 C9 90.1(3) . . . . ?
C13 C18 C48 C9 -88.5(3) . . . . ?
C19 C20 C49 C15 -85.9(3) . . . . ?
C21 C20 C49 C15 93.9(3) . . . . ?
C14 C15 C49 C20 89.3(3) . . . . ?
C16 C15 C49 C20 -91.1(3) . . . . ?
C24 C23 C50 C26 82.1(3) . . . . ?
C22 C23 C50 C26 -95.9(3) . . . . ?
C27 C26 C50 C23 88.1(3) . . . . ?
C25 C26 C50 C23 -89.8(4) . . . . ?
C30 C29 C51 C6 94.4(4) . . . . ?
C28 C29 C51 C6 -85.2(4) . . . . ?
C5 C6 C51 C29 87.5(4) . . . . ?
C1 C6 C51 C29 -91.3(3) . . . . ?
C32 O9 C52 C53 81.6(5) . . . . ?
O9 C52 C53 C54 -179.3(3) . . . . ?
C52 C53 C54 C55 65.8(6) . . . . ?
C53 C54 C55 C56 163.2(4) . . . . ?
C54 C55 C56 C57 169.5(5) . . . . ?
C55 C56 C57 O11 158.0(3) . . . . ?
C35 O11 C57 C56 -88.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_z_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1811902'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H68 Cl4 N4 O12'
_chemical_formula_weight         1190.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0365(7)
_cell_length_b                   16.7007(10)
_cell_length_c                   17.2058(10)
_cell_angle_alpha                93.872(2)
_cell_angle_beta                 92.106(2)
_cell_angle_gamma                108.051(2)
_cell_volume                     3002.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7480
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1252
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9118
_exptl_absorpt_correction_T_max  0.9304
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35309
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.01
_reflns_number_total             10513
_reflns_number_gt                6652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1681P)²+2.7661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10513
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2999
_refine_ls_wR_factor_gt          0.2567
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6479(2) 0.26589(17) 0.04876(18) 0.0601(7) Uani 1 1 d . . .
O2 O 0.1240(3) 0.13182(17) 0.01061(19) 0.0646(8) Uani 1 1 d . . .
O3 O -0.0294(3) -0.0562(2) 0.23581(17) 0.0679(8) Uani 1 1 d . . .
O4 O 0.4358(3) -0.0273(2) 0.11318(16) 0.0641(8) Uani 1 1 d . . .
O5 O 0.0411(3) 0.1401(2) 0.4797(2) 0.0794(9) Uani 1 1 d . . .
O6 O 0.4006(3) -0.0126(2) 0.3991(2) 0.0770(9) Uani 1 1 d . . .
O7 O 0.5533(4) 0.2877(3) 0.5407(2) 0.0950(12) Uani 1 1 d . . .
O8 O 0.2604(3) 0.4402(2) 0.3749(2) 0.0809(10) Uani 1 1 d . . .
O9 O 0.0050(3) 0.5683(3) 0.0952(3) 0.0987(13) Uani 1 1 d . . .
O10 O 0.3358(3) 0.45910(19) 0.09375(17) 0.0603(7) Uani 1 1 d . . .
O11 O 0.7192(3) 0.44479(18) 0.30218(18) 0.0625(8) Uani 1 1 d . . .
O12 O 0.9052(3) 0.7286(2) 0.2758(2) 0.0773(9) Uani 1 1 d . . .
N1 N 0.0262(4) 0.3802(3) 0.1716(3) 0.0918(14) Uani 1 1 d . . .
N2 N 0.1735(3) 0.5136(2) 0.0947(2) 0.0594(9) Uani 1 1 d . . .
N3 N 0.9838(4) 0.5973(3) 0.4103(3) 0.0868(13) Uani 1 1 d . . .
N4 N 0.8105(3) 0.5863(2) 0.2862(2) 0.0567(9) Uani 1 1 d . . .
C1 C 0.5183(3) 0.2306(2) 0.0374(2) 0.0465(9) Uani 1 1 d . . .
C2 C 0.4474(3) 0.2865(2) 0.0316(2) 0.0432(8) Uani 1 1 d . . .
C3 C 0.3165(4) 0.2537(2) 0.0225(2) 0.0459(9) Uani 1 1 d . . .
H3A H 0.2683 0.2903 0.0184 0.055 Uiso 1 1 calc R . .
C4 C 0.2545(3) 0.1675(2) 0.0191(2) 0.0452(8) Uani 1 1 d . . .
C5 C 0.3253(4) 0.1114(2) 0.02298(19) 0.0428(8) Uani 1 1 d . . .
C6 C 0.4562(4) 0.1446(2) 0.0311(2) 0.0469(9) Uani 1 1 d . . .
H6A H 0.5045 0.1078 0.0324 0.056 Uiso 1 1 calc R . .
C7 C 0.3208(4) -0.0341(2) 0.1457(2) 0.0484(9) Uani 1 1 d . . .
C8 C 0.2296(4) -0.0143(2) 0.0997(2) 0.0460(9) Uani 1 1 d . . .
C9 C 0.1121(4) -0.0223(2) 0.1294(2) 0.0504(9) Uani 1 1 d . . .
H9A H 0.0496 -0.0103 0.0988 0.060 Uiso 1 1 calc R . .
C10 C 0.0852(4) -0.0476(2) 0.2036(2) 0.0504(9) Uani 1 1 d . . .
C11 C 0.1768(4) -0.0665(2) 0.2502(2) 0.0479(9) Uani 1 1 d . . .
C12 C 0.2936(4) -0.0600(2) 0.2196(2) 0.0500(9) Uani 1 1 d . . .
H12A H 0.3555 -0.0734 0.2495 0.060 Uiso 1 1 calc R . .
C13 C 0.1877(4) -0.0111(2) 0.3890(2) 0.0501(9) Uani 1 1 d . . .
C14 C 0.3119(4) 0.0261(3) 0.4196(2) 0.0577(10) Uani 1 1 d . . .
C15 C 0.3428(4) 0.0986(3) 0.4708(2) 0.0627(11) Uani 1 1 d . . .
H15A H 0.4262 0.1219 0.4919 0.075 Uiso 1 1 calc R . .
C16 C 0.2528(4) 0.1367(3) 0.4909(2) 0.0597(11) Uani 1 1 d . . .
C17 C 0.1281(4) 0.1005(3) 0.4586(2) 0.0584(10) Uani 1 1 d . . .
C18 C 0.0970(4) 0.0268(3) 0.4094(2) 0.0556(10) Uani 1 1 d . . .
H18A H 0.0130 0.0021 0.3897 0.067 Uiso 1 1 calc R . .
C19 C 0.4824(4) 0.3274(3) 0.4979(3) 0.0643(12) Uani 1 1 d . . .
C20 C 0.5365(4) 0.3947(3) 0.4546(3) 0.0616(11) Uani 1 1 d . . .
H20A H 0.6248 0.4153 0.4533 0.074 Uiso 1 1 calc R . .
C21 C 0.4620(4) 0.4323(3) 0.4131(2) 0.0542(10) Uani 1 1 d . . .
C22 C 0.3298(4) 0.3995(3) 0.4161(3) 0.0609(11) Uani 1 1 d . . .
C23 C 0.2768(4) 0.3314(3) 0.4601(3) 0.0660(12) Uani 1 1 d . . .
H23A H 0.1886 0.3107 0.4621 0.079 Uiso 1 1 calc R . .
C24 C 0.3517(4) 0.2941(3) 0.5004(2) 0.0611(11) Uani 1 1 d . . .
C25 C 0.6182(3) 0.4477(2) 0.2512(2) 0.0508(9) Uani 1 1 d . . .
C26 C 0.6158(3) 0.4185(2) 0.1748(2) 0.0510(10) Uani 1 1 d . . .
H26A H 0.6810 0.3982 0.1584 0.061 Uiso 1 1 calc R . .
C27 C 0.5189(3) 0.4182(2) 0.1212(2) 0.0446(8) Uani 1 1 d . . .
C28 C 0.4268(3) 0.4513(2) 0.1490(2) 0.0476(9) Uani 1 1 d . . .
C29 C 0.4279(4) 0.4800(2) 0.2263(2) 0.0512(9) Uani 1 1 d . . .
H29A H 0.3635 0.5011 0.2426 0.061 Uiso 1 1 calc R . .
C30 C 0.5232(3) 0.4778(2) 0.2798(2) 0.0499(9) Uani 1 1 d . . .
C31 C 0.2165(4) 0.4529(3) 0.1164(2) 0.0528(10) Uani 1 1 d . . .
C32 C 0.1451(4) 0.3863(3) 0.1542(3) 0.0710(12) Uani 1 1 d . . .
H32A H 0.1800 0.3448 0.1678 0.085 Uiso 1 1 calc R . .
C33 C -0.0182(5) 0.4415(4) 0.1517(4) 0.0900(17) Uani 1 1 d . . .
H33A H -0.1006 0.4397 0.1634 0.108 Uiso 1 1 calc R . .
C34 C 0.0574(4) 0.5089(3) 0.1134(3) 0.0694(13) Uani 1 1 d . . .
C35 C 0.8983(4) 0.6590(3) 0.3111(3) 0.0627(11) Uani 1 1 d . . .
C36 C 0.9848(4) 0.6641(4) 0.3733(4) 0.0826(15) Uani 1 1 d . . .
H36A H 1.0450 0.7160 0.3893 0.099 Uiso 1 1 calc R . .
C37 C 0.8956(4) 0.5247(3) 0.3859(3) 0.0724(13) Uani 1 1 d . . .
H37A H 0.8915 0.4761 0.4105 0.087 Uiso 1 1 calc R . .
C38 C 0.8100(4) 0.5208(3) 0.3243(3) 0.0570(11) Uani 1 1 d . . .
C39 C 0.7200(5) 0.2104(3) 0.0567(4) 0.0898(17) Uani 1 1 d . . .
H39A H 0.8089 0.2423 0.0643 0.135 Uiso 1 1 calc R . .
H39B H 0.7064 0.1725 0.0104 0.135 Uiso 1 1 calc R . .
H39C H 0.6938 0.1784 0.1009 0.135 Uiso 1 1 calc R . .
C40 C 0.0479(5) 0.1848(3) 0.0166(4) 0.0857(17) Uani 1 1 d . . .
H40A H -0.0404 0.1515 0.0092 0.129 Uiso 1 1 calc R . .
H40B H 0.0685 0.2243 -0.0227 0.129 Uiso 1 1 calc R . .
H40C H 0.0634 0.2150 0.0673 0.129 Uiso 1 1 calc R . .
C41 C -0.1226(5) -0.0333(4) 0.1928(3) 0.0871(16) Uani 1 1 d . . .
H41A H -0.1977 -0.0426 0.2218 0.131 Uiso 1 1 calc R . .
H41B H -0.1436 -0.0671 0.1439 0.131 Uiso 1 1 calc R . .
H41C H -0.0900 0.0253 0.1834 0.131 Uiso 1 1 calc R . .
C42 C 0.5376(5) -0.0335(4) 0.1616(3) 0.0795(14) Uani 1 1 d . . .
H42A H 0.6106 -0.0285 0.1314 0.119 Uiso 1 1 calc R . .
H42B H 0.5130 -0.0872 0.1834 0.119 Uiso 1 1 calc R . .
H42C H 0.5585 0.0110 0.2029 0.119 Uiso 1 1 calc R . .
C43 C -0.0804(6) 0.1126(4) 0.4412(3) 0.0893(16) Uani 1 1 d . . .
H43A H -0.1307 0.1460 0.4616 0.134 Uiso 1 1 calc R . .
H43B H -0.1212 0.0543 0.4492 0.134 Uiso 1 1 calc R . .
H43C H -0.0726 0.1187 0.3864 0.134 Uiso 1 1 calc R . .
C44 C 0.5304(5) 0.0370(5) 0.4010(4) 0.1003(19) Uani 1 1 d . . .
H44A H 0.5810 0.0017 0.3856 0.150 Uiso 1 1 calc R . .
H44B H 0.5580 0.0624 0.4530 0.150 Uiso 1 1 calc R . .
H44C H 0.5403 0.0804 0.3657 0.150 Uiso 1 1 calc R . .
C45 C 0.6830(6) 0.3298(5) 0.5582(4) 0.111(2) Uani 1 1 d . . .
H45A H 0.7194 0.2952 0.5877 0.166 Uiso 1 1 calc R . .
H45B H 0.6930 0.3822 0.5883 0.166 Uiso 1 1 calc R . .
H45C H 0.7257 0.3410 0.5106 0.166 Uiso 1 1 calc R . .
C46 C 0.1268(5) 0.4096(5) 0.3758(4) 0.103(2) Uani 1 1 d . . .
H46A H 0.0900 0.4431 0.3451 0.154 Uiso 1 1 calc R . .
H46B H 0.1021 0.4131 0.4286 0.154 Uiso 1 1 calc R . .
H46C H 0.0969 0.3518 0.3544 0.154 Uiso 1 1 calc R . .
C47 C 0.0837(5) 0.6442(4) 0.0656(4) 0.0872(16) Uani 1 1 d . . .
H47A H 0.0366 0.6604 0.0240 0.105 Uiso 1 1 calc R . .
H47B H 0.1586 0.6344 0.0443 0.105 Uiso 1 1 calc R . .
C48 C 0.1245(5) 0.7147(4) 0.1313(4) 0.0861(16) Uani 1 1 d . . .
H48A H 0.1573 0.7682 0.1084 0.103 Uiso 1 1 calc R . .
H48B H 0.0495 0.7160 0.1584 0.103 Uiso 1 1 calc R . .
C49 C 0.2243(5) 0.7073(4) 0.1904(3) 0.0765(14) Uani 1 1 d . . .
H49A H 0.1926 0.6531 0.2121 0.092 Uiso 1 1 calc R . .
H49B H 0.2355 0.7509 0.2327 0.092 Uiso 1 1 calc R . .
C50 C 0.3533(4) 0.7151(3) 0.1587(3) 0.0679(12) Uani 1 1 d . . .
H50A H 0.3442 0.6669 0.1216 0.081 Uiso 1 1 calc R . .
H50B H 0.3794 0.7654 0.1305 0.081 Uiso 1 1 calc R . .
C51 C 0.4572(4) 0.7197(3) 0.2195(3) 0.0645(11) Uani 1 1 d . . .
H51A H 0.4287 0.6717 0.2505 0.077 Uiso 1 1 calc R . .
H51B H 0.4717 0.7706 0.2540 0.077 Uiso 1 1 calc R . .
C52 C 0.5825(4) 0.7203(3) 0.1858(3) 0.0664(12) Uani 1 1 d . . .
H52A H 0.5690 0.6684 0.1528 0.080 Uiso 1 1 calc R . .
H52B H 0.6098 0.7671 0.1532 0.080 Uiso 1 1 calc R . .
C53 C 0.6874(4) 0.7282(3) 0.2479(3) 0.0666(12) Uani 1 1 d . . .
H53A H 0.7052 0.7820 0.2785 0.080 Uiso 1 1 calc R . .
H53B H 0.6578 0.6837 0.2827 0.080 Uiso 1 1 calc R . .
C54 C 0.8083(4) 0.7226(3) 0.2147(3) 0.0689(12) Uani 1 1 d . . .
H54A H 0.7908 0.6694 0.1833 0.083 Uiso 1 1 calc R . .
H54B H 0.8397 0.7679 0.1810 0.083 Uiso 1 1 calc R . .
C55 C 0.2596(4) 0.0172(2) 0.0197(2) 0.0492(9) Uani 1 1 d . . .
H55A H 0.3140 -0.0117 -0.0047 0.059 Uiso 1 1 calc R . .
H55B H 0.1808 0.0032 -0.0126 0.059 Uiso 1 1 calc R . .
C56 C 0.1518(4) -0.0895(3) 0.3326(2) 0.0554(10) Uani 1 1 d . . .
H56A H 0.2010 -0.1258 0.3471 0.066 Uiso 1 1 calc R . .
H56B H 0.0621 -0.1204 0.3356 0.066 Uiso 1 1 calc R . .
C57 C 0.2902(5) 0.2173(3) 0.5439(3) 0.0751(14) Uani 1 1 d . . .
H57A H 0.3494 0.2137 0.5855 0.090 Uiso 1 1 calc R . .
H57B H 0.2149 0.2238 0.5674 0.090 Uiso 1 1 calc R . .
C58 C 0.5211(4) 0.5054(3) 0.3653(3) 0.0595(11) Uani 1 1 d . . .
H58A H 0.6078 0.5343 0.3860 0.071 Uiso 1 1 calc R . .
H58B H 0.4733 0.5453 0.3700 0.071 Uiso 1 1 calc R . .
C59 C 0.5131(4) 0.3819(2) 0.0378(2) 0.0511(9) Uani 1 1 d . . .
H59A H 0.5989 0.3940 0.0201 0.061 Uiso 1 1 calc R . .
H59B H 0.4662 0.4083 0.0045 0.061 Uiso 1 1 calc R . .
Cl1 Cl 0.7776(6) 0.2724(3) 0.3744(2) 0.258(2) Uani 1 1 d . . .
Cl2 Cl 0.8025(5) 0.1637(2) 0.2478(2) 0.2319(19) Uani 1 1 d . . .
Cl3 Cl 0.4067(5) 0.2244(4) 0.2403(3) 0.340(4) Uani 1 1 d . . .
Cl4 Cl 0.1484(4) 0.19382(18) 0.25506(18) 0.1834(12) Uani 1 1 d . . .
C01 C 0.7808(11) 0.2569(6) 0.2778(6) 0.155(3) Uani 1 1 d . . .
H01A H 0.8492 0.3027 0.2598 0.185 Uiso 1 1 calc R . .
H01B H 0.7011 0.2589 0.2537 0.185 Uiso 1 1 calc R . .
C02 C 0.2838(12) 0.1780(9) 0.2778(8) 0.206(6) Uani 1 1 d . . .
H02A H 0.3000 0.1906 0.3338 0.247 Uiso 1 1 calc R . .
H02B H 0.2705 0.1180 0.2674 0.247 Uiso 1 1 calc R . .


_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
O1 C1 1.369(4) . ?
O1 C39 1.406(5) . ?
O2 C4 1.376(5) . ?
O2 C40 1.397(5) . ?
O3 C10 1.370(5) . ?
O3 C41 1.406(6) . ?
O4 C7 1.382(5) . ?
O4 C42 1.407(5) . ?
O5 C17 1.370(5) . ?
O5 C43 1.400(6) . ?
O6 C14 1.374(5) . ?
O6 C44 1.412(7) . ?
O7 C19 1.393(6) . ?
O7 C45 1.396(7) . ?
O8 C22 1.377(6) . ?
O8 C46 1.404(6) . ?
O9 C34 1.343(6) . ?
O9 C47 1.435(7) . ?
O10 C31 1.362(5) . ?
O10 C28 1.398(5) . ?
O11 C38 1.371(5) . ?
O11 C25 1.408(5) . ?
O12 C35 1.331(6) . ?
O12 C54 1.447(6) . ?
N1 C33 1.323(7) . ?
N1 C32 1.331(7) . ?
N2 C34 1.313(5) . ?
N2 C31 1.314(5) . ?
N3 C36 1.320(7) . ?
N3 C37 1.329(6) . ?
N4 C38 1.313(6) . ?
N4 C35 1.330(5) . ?
C1 C6 1.381(5) . ?
C1 C2 1.399(5) . ?
C2 C3 1.376(5) . ?
C2 C59 1.528(5) . ?
C3 C4 1.386(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(5) . ?
C5 C6 1.376(5) . ?
C5 C55 1.511(5) . ?
C6 H6A 0.9300 . ?
C7 C12 1.384(6) . ?
C7 C8 1.389(5) . ?
C8 C9 1.383(6) . ?
C8 C55 1.517(5) . ?
C9 C10 1.385(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.392(5) . ?
C11 C12 1.387(6) . ?
C11 C56 1.507(6) . ?
C12 H12A 0.9300 . ?
C13 C18 1.383(6) . ?
C13 C14 1.385(6) . ?
C13 C56 1.514(6) . ?
C14 C15 1.391(6) . ?
C15 C16 1.378(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(6) . ?
C16 C57 1.509(6) . ?
C17 C18 1.389(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.379(7) . ?
C19 C24 1.380(6) . ?
C20 C21 1.385(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(6) . ?
C21 C58 1.509(6) . ?
C22 C23 1.394(7) . ?
C23 C24 1.374(6) . ?
C23 H23A 0.9300 . ?
C24 C57 1.513(7) . ?
C25 C26 1.368(6) . ?
C25 C30 1.387(5) . ?
C26 C27 1.385(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.385(5) . ?
C27 C59 1.510(5) . ?
C28 C29 1.381(6) . ?
C29 C30 1.383(5) . ?
C29 H29A 0.9300 . ?
C30 C58 1.515(6) . ?
C31 C32 1.369(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.399(8) . ?
C33 H33A 0.9300 . ?
C35 C36 1.387(7) . ?
C36 H36A 0.9300 . ?
C37 C38 1.377(6) . ?
C37 H37A 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.524(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.510(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.514(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.504(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.516(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.516(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.497(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
Cl1 C01 1.668(10) . ?
Cl2 C01 1.697(9) . ?
Cl3 C02 1.529(12) . ?
Cl4 C02 1.634(11) . ?
C01 H01A 0.9700 . ?
C01 H01B 0.9700 . ?
C02 H02A 0.9700 . ?
C02 H02B 0.9700 . ?

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 C39 117.1(3) . . ?
C4 O2 C40 118.6(3) . . ?
C10 O3 C41 118.0(4) . . ?
C7 O4 C42 118.4(3) . . ?
C17 O5 C43 118.6(4) . . ?
C14 O6 C44 118.7(4) . . ?
C19 O7 C45 118.6(5) . . ?
C22 O8 C46 117.7(4) . . ?
C34 O9 C47 119.0(4) . . ?
C31 O10 C28 118.8(3) . . ?
C38 O11 C25 116.0(3) . . ?
C35 O12 C54 117.4(3) . . ?
C33 N1 C32 117.1(5) . . ?
C34 N2 C31 116.2(4) . . ?
C36 N3 C37 117.1(4) . . ?
C38 N4 C35 116.0(4) . . ?
O1 C1 C6 123.9(3) . . ?
O1 C1 C2 116.6(3) . . ?
C6 C1 C2 119.5(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C59 120.6(3) . . ?
C1 C2 C59 120.9(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
O2 C4 C3 123.7(3) . . ?
O2 C4 C5 116.3(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C55 121.1(3) . . ?
C4 C5 C55 120.8(3) . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H6A 118.9 . . ?
C1 C6 H6A 118.9 . . ?
O4 C7 C12 123.3(3) . . ?
O4 C7 C8 116.5(3) . . ?
C12 C7 C8 120.2(4) . . ?
C9 C8 C7 118.2(4) . . ?
C9 C8 C55 121.0(3) . . ?
C7 C8 C55 120.8(4) . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
O3 C10 C9 124.0(3) . . ?
O3 C10 C11 115.8(3) . . ?
C9 C10 C11 120.2(4) . . ?
C12 C11 C10 117.9(4) . . ?
C12 C11 C56 121.1(3) . . ?
C10 C11 C56 120.9(4) . . ?
C7 C12 C11 121.8(4) . . ?
C7 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C18 C13 C14 118.2(4) . . ?
C18 C13 C56 120.4(4) . . ?
C14 C13 C56 121.4(4) . . ?
O6 C14 C13 117.5(4) . . ?
O6 C14 C15 122.2(4) . . ?
C13 C14 C15 120.3(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 C57 120.4(4) . . ?
C17 C16 C57 121.2(4) . . ?
O5 C17 C18 123.4(4) . . ?
O5 C17 C16 116.8(4) . . ?
C18 C17 C16 119.8(4) . . ?
C13 C18 C17 121.7(4) . . ?
C13 C18 H18A 119.1 . . ?
C17 C18 H18A 119.1 . . ?
C20 C19 C24 121.2(4) . . ?
C20 C19 O7 123.5(4) . . ?
C24 C19 O7 115.3(5) . . ?
C19 C20 C21 121.4(4) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C20 C21 C22 117.7(4) . . ?
C20 C21 C58 121.4(4) . . ?
C22 C21 C58 120.9(4) . . ?
O8 C22 C21 115.3(4) . . ?
O8 C22 C23 124.6(4) . . ?
C21 C22 C23 120.1(4) . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C19 117.9(5) . . ?
C23 C24 C57 120.1(4) . . ?
C19 C24 C57 122.1(5) . . ?
C26 C25 C30 122.1(4) . . ?
C26 C25 O11 118.2(3) . . ?
C30 C25 O11 119.6(4) . . ?
C25 C26 C27 121.8(3) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C26 116.2(3) . . ?
C28 C27 C59 122.2(3) . . ?
C26 C27 C59 121.7(3) . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 O10 121.1(3) . . ?
C27 C28 O10 116.6(3) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29A 119.5 . . ?
C30 C29 H29A 119.5 . . ?
C29 C30 C25 116.5(4) . . ?
C29 C30 C58 121.1(3) . . ?
C25 C30 C58 122.4(4) . . ?
N2 C31 O10 114.1(4) . . ?
N2 C31 C32 123.2(4) . . ?
O10 C31 C32 122.6(4) . . ?
N1 C32 C31 120.8(5) . . ?
N1 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
N1 C33 C34 120.7(5) . . ?
N1 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
N2 C34 O9 121.1(5) . . ?
N2 C34 C33 121.9(5) . . ?
O9 C34 C33 116.9(4) . . ?
N4 C35 O12 119.9(4) . . ?
N4 C35 C36 121.4(5) . . ?
O12 C35 C36 118.7(4) . . ?
N3 C36 C35 121.7(4) . . ?
N3 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
N3 C37 C38 120.5(5) . . ?
N3 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
N4 C38 O11 118.3(4) . . ?
N4 C38 C37 123.3(4) . . ?
O11 C38 C37 118.4(4) . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O4 C42 H42A 109.5 . . ?
O4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O7 C45 H45A 109.5 . . ?
O7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O9 C47 C48 109.4(5) . . ?
O9 C47 H47A 109.8 . . ?
C48 C47 H47A 109.8 . . ?
O9 C47 H47B 109.8 . . ?
C48 C47 H47B 109.8 . . ?
H47A C47 H47B 108.2 . . ?
C49 C48 C47 115.2(4) . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 114.9(4) . . ?
C48 C49 H49A 108.5 . . ?
C50 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
C50 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 114.8(4) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C52 113.7(4) . . ?
C50 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C50 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 113.0(4) . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 112.9(4) . . ?
C54 C53 H53A 109.0 . . ?
C52 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C52 C53 H53B 109.0 . . ?
H53A C53 H53B 107.8 . . ?
O12 C54 C53 111.3(4) . . ?
O12 C54 H54A 109.4 . . ?
C53 C54 H54A 109.4 . . ?
O12 C54 H54B 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
C5 C55 C8 112.9(3) . . ?
C5 C55 H55A 109.0 . . ?
C8 C55 H55A 109.0 . . ?
C5 C55 H55B 109.0 . . ?
C8 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C11 C56 C13 110.9(3) . . ?
C11 C56 H56A 109.5 . . ?
C13 C56 H56A 109.5 . . ?
C11 C56 H56B 109.5 . . ?
C13 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C16 C57 C24 112.0(3) . . ?
C16 C57 H57A 109.2 . . ?
C24 C57 H57A 109.2 . . ?
C16 C57 H57B 109.2 . . ?
C24 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C21 C58 C30 112.6(3) . . ?
C21 C58 H58A 109.1 . . ?
C30 C58 H58A 109.1 . . ?
C21 C58 H58B 109.1 . . ?
C30 C58 H58B 109.1 . . ?
H58A C58 H58B 107.8 . . ?
C27 C59 C2 110.3(3) . . ?
C27 C59 H59A 109.6 . . ?
C2 C59 H59A 109.6 . . ?
C27 C59 H59B 109.6 . . ?
C2 C59 H59B 109.6 . . ?
H59A C59 H59B 108.1 . . ?
Cl1 C01 Cl2 113.6(5) . . ?
Cl1 C01 H01A 108.8 . . ?
Cl2 C01 H01A 108.8 . . ?
Cl1 C01 H01B 108.8 . . ?
Cl2 C01 H01B 108.8 . . ?
H01A C01 H01B 107.7 . . ?
Cl3 C02 Cl4 121.5(7) . . ?
Cl3 C02 H02A 107.0 . . ?
Cl4 C02 H02A 107.0 . . ?
Cl3 C02 H02B 107.0 . . ?
Cl4 C02 H02B 107.0 . . ?
H02A C02 H02B 106.7 . . ?

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
C39 O1 C1 C6 -2.1(6) . . . . ?
C39 O1 C1 C2 178.4(4) . . . . ?
O1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 2.4(5) . . . . ?
O1 C1 C2 C59 -0.1(5) . . . . ?
C6 C1 C2 C59 -179.6(3) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
C59 C2 C3 C4 -177.9(3) . . . . ?
C40 O2 C4 C3 -9.4(6) . . . . ?
C40 O2 C4 C5 171.8(4) . . . . ?
C2 C3 C4 O2 179.6(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
O2 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
O2 C4 C5 C55 -1.4(5) . . . . ?
C3 C4 C5 C55 179.8(3) . . . . ?
C4 C5 C6 C1 1.6(5) . . . . ?
C55 C5 C6 C1 -177.3(3) . . . . ?
O1 C1 C6 C5 177.2(3) . . . . ?
C2 C1 C6 C5 -3.3(6) . . . . ?
C42 O4 C7 C12 -10.8(6) . . . . ?
C42 O4 C7 C8 170.0(4) . . . . ?
O4 C7 C8 C9 178.4(3) . . . . ?
C12 C7 C8 C9 -0.7(5) . . . . ?
O4 C7 C8 C55 -3.0(5) . . . . ?
C12 C7 C8 C55 177.8(3) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C55 C8 C9 C10 -177.3(3) . . . . ?
C41 O3 C10 C9 -3.8(6) . . . . ?
C41 O3 C10 C11 176.5(4) . . . . ?
C8 C9 C10 O3 179.8(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
O3 C10 C11 C12 179.0(3) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
O3 C10 C11 C56 -3.8(5) . . . . ?
C9 C10 C11 C56 176.6(4) . . . . ?
O4 C7 C12 C11 -179.6(3) . . . . ?
C8 C7 C12 C11 -0.5(6) . . . . ?
C10 C11 C12 C7 1.2(6) . . . . ?
C56 C11 C12 C7 -176.0(3) . . . . ?
C44 O6 C14 C13 154.5(4) . . . . ?
C44 O6 C14 C15 -27.3(6) . . . . ?
C18 C13 C14 O6 179.6(4) . . . . ?
C56 C13 C14 O6 -2.3(6) . . . . ?
C18 C13 C14 C15 1.3(6) . . . . ?
C56 C13 C14 C15 179.4(4) . . . . ?
O6 C14 C15 C16 -179.9(4) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C14 C15 C16 C57 -177.4(4) . . . . ?
C43 O5 C17 C18 -9.9(6) . . . . ?
C43 O5 C17 C16 171.9(4) . . . . ?
C15 C16 C17 O5 -179.8(4) . . . . ?
C57 C16 C17 O5 -2.4(6) . . . . ?
C15 C16 C17 C18 1.9(6) . . . . ?
C57 C16 C17 C18 179.3(4) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
C56 C13 C18 C17 -177.5(4) . . . . ?
O5 C17 C18 C13 179.5(4) . . . . ?
C16 C17 C18 C13 -2.3(6) . . . . ?
C45 O7 C19 C20 17.5(7) . . . . ?
C45 O7 C19 C24 -163.3(5) . . . . ?
C24 C19 C20 C21 1.1(6) . . . . ?
O7 C19 C20 C21 -179.8(4) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C19 C20 C21 C58 -179.4(4) . . . . ?
C46 O8 C22 C21 179.9(4) . . . . ?
C46 O8 C22 C23 -1.5(7) . . . . ?
C20 C21 C22 O8 178.9(3) . . . . ?
C58 C21 C22 O8 -2.0(5) . . . . ?
C20 C21 C22 C23 0.3(6) . . . . ?
C58 C21 C22 C23 179.4(4) . . . . ?
O8 C22 C23 C24 -179.4(4) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C22 C23 C24 C19 1.6(6) . . . . ?
C22 C23 C24 C57 -176.7(4) . . . . ?
C20 C19 C24 C23 -1.6(6) . . . . ?
O7 C19 C24 C23 179.2(4) . . . . ?
C20 C19 C24 C57 176.6(4) . . . . ?
O7 C19 C24 C57 -2.6(6) . . . . ?
C38 O11 C25 C26 106.6(4) . . . . ?
C38 O11 C25 C30 -75.0(5) . . . . ?
C30 C25 C26 C27 0.8(6) . . . . ?
O11 C25 C26 C27 179.2(3) . . . . ?
C25 C26 C27 C28 1.7(6) . . . . ?
C25 C26 C27 C59 -177.0(4) . . . . ?
C26 C27 C28 C29 -2.5(5) . . . . ?
C59 C27 C28 C29 176.2(3) . . . . ?
C26 C27 C28 O10 173.8(3) . . . . ?
C59 C27 C28 O10 -7.5(5) . . . . ?
C31 O10 C28 C29 -33.5(5) . . . . ?
C31 O10 C28 C27 150.1(3) . . . . ?
C27 C28 C29 C30 0.8(6) . . . . ?
O10 C28 C29 C30 -175.3(3) . . . . ?
C28 C29 C30 C25 1.7(6) . . . . ?
C28 C29 C30 C58 -177.1(4) . . . . ?
C26 C25 C30 C29 -2.5(6) . . . . ?
O11 C25 C30 C29 179.1(3) . . . . ?
C26 C25 C30 C58 176.3(4) . . . . ?
O11 C25 C30 C58 -2.1(6) . . . . ?
C34 N2 C31 O10 178.1(4) . . . . ?
C34 N2 C31 C32 2.0(6) . . . . ?
C28 O10 C31 N2 131.4(4) . . . . ?
C28 O10 C31 C32 -52.4(5) . . . . ?
C33 N1 C32 C31 -0.8(8) . . . . ?
N2 C31 C32 N1 -0.5(7) . . . . ?
O10 C31 C32 N1 -176.3(4) . . . . ?
C32 N1 C33 C34 0.6(8) . . . . ?
C31 N2 C34 O9 178.9(4) . . . . ?
C31 N2 C34 C33 -2.2(7) . . . . ?
C47 O9 C34 N2 -9.4(7) . . . . ?
C47 O9 C34 C33 171.7(5) . . . . ?
N1 C33 C34 N2 1.0(9) . . . . ?
N1 C33 C34 O9 179.9(5) . . . . ?
C38 N4 C35 O12 -179.8(4) . . . . ?
C38 N4 C35 C36 0.8(6) . . . . ?
C54 O12 C35 N4 4.8(6) . . . . ?
C54 O12 C35 C36 -175.8(4) . . . . ?
C37 N3 C36 C35 -0.5(8) . . . . ?
N4 C35 C36 N3 0.0(8) . . . . ?
O12 C35 C36 N3 -179.4(5) . . . . ?
C36 N3 C37 C38 0.2(8) . . . . ?
C35 N4 C38 O11 178.4(4) . . . . ?
C35 N4 C38 C37 -1.1(6) . . . . ?
C25 O11 C38 N4 -12.8(5) . . . . ?
C25 O11 C38 C37 166.7(4) . . . . ?
N3 C37 C38 N4 0.7(7) . . . . ?
N3 C37 C38 O11 -178.8(4) . . . . ?
C34 O9 C47 C48 -99.4(5) . . . . ?
O9 C47 C48 C49 73.4(6) . . . . ?
C47 C48 C49 C50 65.3(7) . . . . ?
C48 C49 C50 C51 172.0(4) . . . . ?
C49 C50 C51 C52 175.3(4) . . . . ?
C50 C51 C52 C53 177.9(4) . . . . ?
C51 C52 C53 C54 175.9(4) . . . . ?
C35 O12 C54 C53 80.7(5) . . . . ?
C52 C53 C54 O12 -178.7(4) . . . . ?
C6 C5 C55 C8 89.4(4) . . . . ?
C4 C5 C55 C8 -89.5(4) . . . . ?
C9 C8 C55 C5 93.6(4) . . . . ?
C7 C8 C55 C5 -84.9(4) . . . . ?
C12 C11 C56 C13 90.2(4) . . . . ?
C10 C11 C56 C13 -86.9(4) . . . . ?
C18 C13 C56 C11 93.3(4) . . . . ?
C14 C13 C56 C11 -84.7(5) . . . . ?
C15 C16 C57 C24 80.1(6) . . . . ?
C17 C16 C57 C24 -97.3(5) . . . . ?
C23 C24 C57 C16 83.3(5) . . . . ?
C19 C24 C57 C16 -94.9(5) . . . . ?
C20 C21 C58 C30 96.8(4) . . . . ?
C22 C21 C58 C30 -82.3(5) . . . . ?
C29 C30 C58 C21 95.6(5) . . . . ?
C25 C30 C58 C21 -83.1(5) . . . . ?
C28 C27 C59 C2 -94.1(4) . . . . ?
C26 C27 C59 C2 84.5(4) . . . . ?
C3 C2 C59 C27 85.4(4) . . . . ?
C1 C2 C59 C27 -92.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.073
####################################################################### 
# 
# 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_exp_16
_database_code_depnum_ccdc_archive 'CCDC 1811897'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-09 downloaded from the CCDC.
;
_audit_creation_date             2017-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H64 N4 O12'
_chemical_formula_sum            'C59 H64 N4 O12'
_chemical_formula_weight         1021.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.54060(10)
_cell_length_b                   19.4516(2)
_cell_length_c                   23.9649(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.4550(10)
_cell_angle_gamma                90
_cell_volume                     5272.56(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44594
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.9740
_cell_measurement_theta_min      3.9430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.32
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            143580
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.482
_diffrn_reflns_theta_min         3.764
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  89.00   1.00    1.00    --    0.00  38.00 -60.00  108
  2  ω     10.00  36.00   1.00    1.00    --    0.00  57.00-150.00   26
  3  ω    -22.00  54.00   1.00    1.00    --    0.00  57.00 120.00   76
  4  ω    -19.00  24.00   1.00    1.00    --    0.00  38.00  60.00   43
  5  ω    -23.00  89.00   1.00    1.00    --    0.00  57.00 150.00  112
  6  ω    -23.00   2.00   1.00    1.00    --    0.00  57.00-150.00   25
  7  ω    -51.00  14.00   1.00    1.00    --    0.00 -77.00-180.00   65
  8  ω    -26.00   2.00   1.00    1.00    --    0.00  77.00-150.00   28
  9  ω     36.00  86.00   1.00    1.00    --    0.00  38.00-120.00   50
 10  ω     47.00  72.00   1.00    1.00    --    0.00  57.00-150.00   25
 11  ω    -18.00  83.00   1.00    1.00    --    0.00  38.00   0.00  101
 12  ω    -19.00  10.00   1.00    1.00    --    0.00  38.00-120.00   29
 13  ω     17.00  65.00   1.00    1.00    --    0.00  77.00-150.00   48
 14  ω     29.00  82.00   1.00    1.00    --    0.00  38.00  60.00   53
 15  ω     69.00 185.00   1.00    2.00    --   95.80  67.00-129.44  116
 16  ω     67.00 185.00   1.00    2.00    --   95.80  71.00 148.55  118
 17  ω     75.00 185.00   1.00    2.00    --   95.80  45.00 -39.73  110
 18  ω     75.00 185.00   1.00    2.00    --   95.80  51.00  80.53  110
 19  ω     67.00 185.00   1.00    2.00    --   95.80  71.00  -8.25  118
 20  ω     68.00  94.00   1.00    2.00    --   95.80  68.00  65.77   26
 21  ω    116.00 181.00   1.00    2.00    --   95.80  54.00 -69.79   65
 22  ω     65.00  90.00   1.00    2.00    --   95.80  76.00 115.14   25
 23  ω     67.00 113.00   1.00    2.00    --   95.80  71.00  21.81   46
 24  ω     64.00  89.00   1.00    2.00    --   95.80  80.00  15.26   25
 25  ω     63.00  88.00   1.00    2.00    --   95.80  81.00 165.81   25
 26  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 -81.67   26
 27  ω    149.00 175.00   1.00    2.00    --   95.80  82.00 -81.67   26
 28  ω     64.00 103.00   1.00    2.00    --   95.80  79.00 -46.74   39
 29  ω    159.00 184.00   1.00    2.00    --   95.80  79.00 -46.74   25
 30  ω     44.00 128.00   1.00    2.00    --   95.80 -82.00-150.00   84
 31  ω     64.00 162.00   1.00    2.00    --   95.80  79.00-167.77   98
 32  ω    124.00 152.00   1.00    2.00    --   95.80  66.00 -18.98   28
 33  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-141.97   25
 34  ω     67.00  92.00   1.00    2.00    --   95.80  73.00  11.99   25
 35  ω     69.00  95.00   1.00    2.00    --   95.80  66.00 -18.98   26
 36  ω     66.00 180.00   1.00    2.00    --   95.80  75.00-150.19  114
 37  ω     53.00 128.00   1.00    2.00    --   95.80 -82.00  90.00   75
 38  ω    141.00 185.00   1.00    2.00    --   95.80  71.00  47.62   44
 39  ω     63.00  88.00   1.00    2.00    --   95.80  82.00  90.00   25
 40  ω     63.00  88.00   1.00    2.00    --   95.80  82.00 150.00   25
 41  ω      6.00  83.00   1.00    2.00    --   95.80 -82.00-120.00   77
 42  ω     89.00 127.00   1.00    2.00    --   95.80 -82.00-120.00   38
 43  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -90.00   25
 44  ω     63.00  88.00   1.00    2.00    --   95.80  82.00 -60.00   25
 45  ω     63.00  88.00   1.00    2.00    --   95.80  82.00-120.00   25
 46  ω     63.00  89.00   1.00    2.00    --   95.80  82.00-180.00   26
 47  ω     65.00  90.00   1.00    2.00    --   95.80  77.00  60.00   25
 48  ω     65.00  90.00   1.00    2.00    --   95.80  77.00   0.00   25
 49  ω     77.00 128.00   1.00    2.00    --   95.80 -82.00 -60.00   51
 50  ω     37.00  69.00   1.00    2.00    --   95.80 -82.00 -60.00   32
 51  ω     65.00  91.00   1.00    2.00    --   95.80  77.00 150.00   26
 52  ω     65.00  90.00   1.00    2.00    --   95.80  77.00 -30.00   25
 53  ω     72.00 100.00   1.00    2.00    --   95.80  61.00 -90.00   28
 54  ω     63.00  89.00   1.00    2.00    --   95.80  82.00  60.00   26
 55  ω     67.00  92.00   1.00    2.00    --   95.80  71.00  47.62   25
 56  ω     71.00 181.00   1.00    2.00    --   95.80  61.00 120.00  110
 57  ω     65.00  90.00   1.00    2.00    --   95.80  77.00-120.00   25
 58  ω    127.00 185.00   1.00    2.00    --   95.80  77.00-120.00   58
 59  ω     65.00  91.00   1.00    2.00    --   95.80  77.00  30.00   26
 60  ω     63.00  89.00   1.00    2.00    --   95.80  82.00 -90.00   26
 61  ω     65.00  93.00   1.00    2.00    --   95.80  77.00 120.00   28
 62  ω     65.00  90.00   1.00    2.00    --   95.80  77.00-180.00   25
 63  ω    140.00 166.00   1.00    2.00    --   95.80  74.00  89.04   26
 64  ω     68.00 127.00   1.00    2.00    --   95.80 -82.00   0.00   59
 65  ω      7.00 119.00   1.00    2.00    --   95.80 -82.00-180.00  112
 66  ω     75.00 101.00   1.00    2.00    --   95.80  45.00 120.00   26
 67  ω     94.00 124.00   1.00    2.00    --   95.80 -82.00  30.00   30
 68  ω    152.00 183.00   1.00    2.00    --   95.80  80.00 127.42   31
 69  ω     53.00  79.00   1.00    2.00    --   95.80 -82.00  30.00   26
 70  ω     65.00  94.00   1.00    2.00    --   95.80  77.00 -60.00   29
 71  ω      8.00  34.00   1.00    2.00    --   95.80 -82.00  30.00   26
 72  ω     64.00 149.00   1.00    2.00    --   95.80  80.00 127.42   85
 73  ω     66.00  91.00   1.00    2.00    --   95.80  74.00  89.04   25
 74  ω     76.00 103.00   1.00    2.00    --   95.80  32.00 124.44   27
 75  ω     73.00  98.00   1.00    2.00    --   95.80  54.00 -69.79   25
 76  ω     74.00 177.00   1.00    2.00    --   95.80  49.00  58.97  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1351181000
_diffrn_orient_matrix_UB_12      0.0057281000
_diffrn_orient_matrix_UB_13      0.0195512000
_diffrn_orient_matrix_UB_21      -0.0157472000
_diffrn_orient_matrix_UB_22      0.0154113000
_diffrn_orient_matrix_UB_23      0.0611215000
_diffrn_orient_matrix_UB_31      0.0068529000
_diffrn_orient_matrix_UB_32      -0.0774630000
_diffrn_orient_matrix_UB_33      0.0135932000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9069
_reflns_number_total             10739
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+0.9970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B), C41(H41A,H41B), C43(H43A,H43B), C49(H49A,
 H49B), C42(H42A,H42B), C50(H50A,H50B), C47(H47A,H47B), C48(H48A,H48B),
 C51(H51A,H51B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C17(H17), C12(H12), C2(H2), C14(H14), C21(H21), C28(H28), C36(H36),
 C5(H5), C25(H25), C24(H24), C37(H37), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C59(H59A,H59B,H59C), C53(H53A,H53B,H53C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O11 O 0.05801(8) 0.27024(6) 0.78841(4) 0.0498(2) Uani 1 1 d . . . . .
O10 O 0.47052(8) 0.12662(5) 0.78447(5) 0.0519(3) Uani 1 1 d . . . . .
O3 O 0.49523(8) 0.36899(5) 0.78112(5) 0.0520(3) Uani 1 1 d . . . . .
O1 O 0.45339(9) 0.02592(6) 0.58767(4) 0.0577(3) Uani 1 1 d . . . . .
O2 O 0.04363(10) 0.03798(7) 0.67395(5) 0.0688(3) Uani 1 1 d . . . . .
O4 O 0.11379(11) 0.50107(7) 0.64805(5) 0.0718(4) Uani 1 1 d . . . . .
O6 O 0.09056(12) 0.36697(7) 0.45772(5) 0.0746(4) Uani 1 1 d . . . . .
O9 O 0.83227(10) 0.17278(7) 0.74259(6) 0.0725(4) Uani 1 1 d . . . . .
O8 O 0.48159(13) 0.22049(7) 0.45505(6) 0.0775(4) Uani 1 1 d . . . . .
O7 O 0.04539(11) 0.11327(7) 0.47118(6) 0.0748(4) Uani 1 1 d . . . . .
N2 N 0.64834(10) 0.15042(6) 0.76353(5) 0.0496(3) Uani 1 1 d . . . . .
N3 N 0.03722(10) 0.28328(7) 0.69180(5) 0.0511(3) Uani 1 1 d . . . . .
O12 O 0.01507(12) 0.30071(8) 0.59542(5) 0.0827(4) Uani 1 1 d . . . . .
C9 C 0.37247(11) 0.23477(7) 0.79687(5) 0.0370(3) Uani 1 1 d . . . . .
H9 H 0.445207 0.257005 0.805086 0.044 Uiso 1 1 calc R . . . .
C8 C 0.36871(11) 0.16543(7) 0.78475(5) 0.0358(3) Uani 1 1 d . . . . .
C10 C 0.26973(11) 0.27226(7) 0.79708(5) 0.0350(3) Uani 1 1 d . . . . .
N1 N 0.73062(12) 0.20671(8) 0.87047(6) 0.0628(4) Uani 1 1 d . . . . .
O5 O 0.52449(12) 0.45200(8) 0.57799(7) 0.0872(4) Uani 1 1 d . . . . .
C11 C 0.16442(11) 0.23585(7) 0.78506(5) 0.0383(3) Uani 1 1 d . . . . .
C18 C 0.40207(11) 0.40109(7) 0.74581(5) 0.0393(3) Uani 1 1 d . . . . .
C3 C 0.25325(12) 0.04377(7) 0.69032(5) 0.0405(3) Uani 1 1 d . . . . .
C7 C 0.26230(11) 0.12942(7) 0.77062(5) 0.0362(3) Uani 1 1 d . . . . .
C17 C 0.41306(12) 0.43917(7) 0.69835(6) 0.0426(3) Uani 1 1 d . . . . .
H17 H 0.486754 0.442803 0.688441 0.051 Uiso 1 1 calc R . . . .
C12 C 0.15999(11) 0.16674(7) 0.77146(5) 0.0400(3) Uani 1 1 d . . . . .
H12 H 0.087067 0.144755 0.762702 0.048 Uiso 1 1 calc R . . . .
C40 C 0.27626(12) 0.34865(7) 0.81088(5) 0.0393(3) Uani 1 1 d . . . . .
H40A H 0.204358 0.362161 0.823144 0.047 Uiso 1 1 calc R . . . .
H40B H 0.341892 0.356592 0.842396 0.047 Uiso 1 1 calc R . . . .
C2 C 0.35635(12) 0.03939(7) 0.66877(6) 0.0424(3) Uani 1 1 d . . . . .
H2 H 0.429054 0.041477 0.693766 0.051 Uiso 1 1 calc R . . . .
C13 C 0.29186(11) 0.39387(7) 0.76122(5) 0.0371(3) Uani 1 1 d . . . . .
C35 C 0.58051(12) 0.15518(7) 0.80199(6) 0.0454(3) Uani 1 1 d . . . . .
C16 C 0.31639(13) 0.47215(7) 0.66511(6) 0.0423(3) Uani 1 1 d . . . . .
C1 C 0.35351(12) 0.03197(7) 0.61071(6) 0.0429(3) Uani 1 1 d . . . . .
C14 C 0.19688(12) 0.42891(7) 0.72903(5) 0.0415(3) Uani 1 1 d . . . . .
H14 H 0.123470 0.426225 0.739351 0.050 Uiso 1 1 calc R . . . .
C39 C 0.25849(13) 0.05399(7) 0.75371(5) 0.0418(3) Uani 1 1 d . . . . .
H39A H 0.189728 0.032661 0.764031 0.050 Uiso 1 1 calc R . . . .
H39B H 0.328210 0.031094 0.774874 0.050 Uiso 1 1 calc R . . . .
C21 C 0.20846(14) 0.43789(8) 0.53182(6) 0.0496(3) Uani 1 1 d . . . . .
H21 H 0.140778 0.456755 0.541191 0.059 Uiso 1 1 calc R . . . .
C6 C 0.24595(13) 0.03105(7) 0.57211(6) 0.0460(3) Uani 1 1 d . . . . .
C20 C 0.31830(14) 0.45832(7) 0.56161(6) 0.0473(3) Uani 1 1 d . . . . .
C15 C 0.20817(13) 0.46784(7) 0.68188(6) 0.0448(3) Uani 1 1 d . . . . .
C31 C 0.00108(12) 0.29939(8) 0.73897(7) 0.0492(3) Uani 1 1 d . . . . .
C4 C 0.14599(13) 0.03837(8) 0.65197(6) 0.0483(3) Uani 1 1 d . . . . .
N4 N -0.14309(13) 0.37710(9) 0.69269(9) 0.0814(5) Uani 1 1 d . . . . .
C28 C 0.36066(16) 0.12589(8) 0.47895(6) 0.0541(4) Uani 1 1 d . . . . .
H28 H 0.427171 0.098136 0.488915 0.065 Uiso 1 1 calc R . . . .
C30 C 0.27592(17) 0.23506(8) 0.44477(6) 0.0577(4) Uani 1 1 d . . . . .
C22 C 0.19712(15) 0.38978(8) 0.48818(6) 0.0534(4) Uani 1 1 d . . . . .
C26 C 0.15243(16) 0.14173(9) 0.46683(6) 0.0568(4) Uani 1 1 d . . . . .
C27 C 0.25149(15) 0.09960(8) 0.48359(6) 0.0513(4) Uani 1 1 d . . . . .
C19 C 0.41836(15) 0.42964(9) 0.54686(7) 0.0561(4) Uani 1 1 d . . . . .
C41 C 0.32858(15) 0.50884(8) 0.61067(6) 0.0512(3) Uani 1 1 d . . . . .
H41A H 0.404645 0.531773 0.616253 0.061 Uiso 1 1 calc R . . . .
H41B H 0.267347 0.543520 0.601525 0.061 Uiso 1 1 calc R . . . .
C29 C 0.37427(16) 0.19225(9) 0.45996(6) 0.0568(4) Uani 1 1 d . . . . .
C43 C 0.24084(15) 0.02864(8) 0.50835(6) 0.0535(4) Uani 1 1 d . . . . .
H43A H 0.304461 -0.000189 0.500690 0.064 Uiso 1 1 calc R . . . .
H43B H 0.166604 0.008064 0.489778 0.064 Uiso 1 1 calc R . . . .
C36 C 0.62004(13) 0.18268(8) 0.85534(7) 0.0543(4) Uani 1 1 d . . . . .
H36 H 0.569515 0.184593 0.881088 0.065 Uiso 1 1 calc R . . . .
C38 C 0.75730(12) 0.17435(9) 0.77902(7) 0.0543(4) Uani 1 1 d . . . . .
C5 C 0.14316(13) 0.03351(8) 0.59394(6) 0.0524(4) Uani 1 1 d . . . . .
H5 H 0.070389 0.031844 0.568959 0.063 Uiso 1 1 calc R . . . .
C25 C 0.16596(17) 0.20811(9) 0.44765(6) 0.0600(4) Uani 1 1 d . . . . .
H25 H 0.099167 0.235331 0.436384 0.072 Uiso 1 1 calc R . . . .
C23 C 0.29771(16) 0.36108(8) 0.47331(6) 0.0550(4) Uani 1 1 d . . . . .
C24 C 0.40697(17) 0.38200(9) 0.50306(7) 0.0604(4) Uani 1 1 d . . . . .
H24 H 0.474800 0.363627 0.493455 0.073 Uiso 1 1 calc R . . . .
C52 C 0.55887(14) 0.00597(10) 0.62411(7) 0.0599(4) Uani 1 1 d . . . . .
H52A H 0.619755 0.000138 0.602425 0.090 Uiso 1 1 calc GR . . . .
H52B H 0.546626 -0.036648 0.642296 0.090 Uiso 1 1 calc GR . . . .
H52C H 0.582323 0.040776 0.652502 0.090 Uiso 1 1 calc GR . . . .
C54 C 0.60744(13) 0.36900(9) 0.76554(8) 0.0591(4) Uani 1 1 d . . . . .
H54A H 0.599772 0.351562 0.727510 0.089 Uiso 1 1 calc GR . . . .
H54B H 0.660845 0.340363 0.791365 0.089 Uiso 1 1 calc GR . . . .
H54C H 0.637712 0.415082 0.767199 0.089 Uiso 1 1 calc GR . . . .
C37 C 0.79883(14) 0.20262(10) 0.83247(8) 0.0620(4) Uani 1 1 d . . . . .
H37 H 0.876025 0.218942 0.841615 0.074 Uiso 1 1 calc R . . . .
C34 C -0.01584(14) 0.31527(10) 0.64501(8) 0.0629(4) Uani 1 1 d . . . . .
C49 C 0.32394(15) 0.22516(9) 0.61579(7) 0.0577(4) Uani 1 1 d . . . . .
H49A H 0.314639 0.187102 0.640687 0.069 Uiso 1 1 calc R . . . .
H49B H 0.312440 0.207469 0.577239 0.069 Uiso 1 1 calc R . . . .
C42 C 0.2872(2) 0.30879(9) 0.42560(6) 0.0676(5) Uani 1 1 d . . . . .
H42A H 0.356301 0.312342 0.408443 0.081 Uiso 1 1 calc R . . . .
H42B H 0.218483 0.319986 0.396558 0.081 Uiso 1 1 calc R . . . .
C55 C 0.02672(15) 0.52940(10) 0.67412(8) 0.0666(5) Uani 1 1 d . . . . .
H55A H -0.019430 0.561786 0.648756 0.100 Uiso 1 1 calc GR . . . .
H55B H 0.063512 0.552395 0.708541 0.100 Uiso 1 1 calc GR . . . .
H55C H -0.023726 0.493467 0.682988 0.100 Uiso 1 1 calc GR . . . .
C32 C -0.09016(14) 0.34551(9) 0.74045(9) 0.0661(5) Uani 1 1 d . . . . .
H32 H -0.114272 0.354340 0.774546 0.079 Uiso 1 1 calc R . . . .
C50 C 0.22959(16) 0.27822(9) 0.61876(7) 0.0614(4) Uani 1 1 d . . . . .
H50A H 0.235553 0.292851 0.657918 0.074 Uiso 1 1 calc R . . . .
H50B H 0.242147 0.318124 0.596421 0.074 Uiso 1 1 calc R . . . .
C47 C 0.54361(16) 0.20089(10) 0.62835(8) 0.0646(4) Uani 1 1 d . . . . .
H47A H 0.541565 0.164389 0.655714 0.077 Uiso 1 1 calc R . . . .
H47B H 0.527666 0.180495 0.590667 0.077 Uiso 1 1 calc R . . . .
C48 C 0.44679(16) 0.25250(9) 0.63239(9) 0.0660(4) Uani 1 1 d . . . . .
H48A H 0.458461 0.269175 0.671255 0.079 Uiso 1 1 calc R . . . .
H48B H 0.454910 0.291458 0.608189 0.079 Uiso 1 1 calc R . . . .
C51 C 0.10843(17) 0.24965(11) 0.59665(7) 0.0701(5) Uani 1 1 d . . . . .
H51A H 0.104788 0.232132 0.558441 0.084 Uiso 1 1 calc R . . . .
H51B H 0.094652 0.211430 0.620506 0.084 Uiso 1 1 calc R . . . .
C44 C 0.79825(16) 0.13536(11) 0.68973(9) 0.0737(5) Uani 1 1 d . . . . .
H44A H 0.730615 0.106574 0.691825 0.088 Uiso 1 1 calc R . . . .
H44B H 0.862795 0.105495 0.684813 0.088 Uiso 1 1 calc R . . . .
C56 C -0.01374(18) 0.39435(12) 0.47073(9) 0.0810(6) Uani 1 1 d . . . . .
H56A H -0.081057 0.373684 0.446574 0.121 Uiso 1 1 calc GR . . . .
H56B H -0.015424 0.443158 0.464674 0.121 Uiso 1 1 calc GR . . . .
H56C H -0.015933 0.384898 0.509825 0.121 Uiso 1 1 calc GR . . . .
C33 C -0.10567(17) 0.36266(12) 0.64545(10) 0.0821(6) Uani 1 1 d . . . . .
H33 H -0.140135 0.384661 0.611782 0.099 Uiso 1 1 calc R . . . .
C45 C 0.76751(17) 0.18177(13) 0.63905(9) 0.0812(6) Uani 1 1 d . . . . .
H45A H 0.747706 0.153387 0.605217 0.097 Uiso 1 1 calc R . . . .
H45B H 0.837345 0.208108 0.635983 0.097 Uiso 1 1 calc R . . . .
C46 C 0.66577(18) 0.23199(11) 0.63928(10) 0.0798(6) Uani 1 1 d . . . . .
H46A H 0.678954 0.254901 0.675948 0.096 Uiso 1 1 calc R . . . .
H46B H 0.668158 0.266863 0.610594 0.096 Uiso 1 1 calc R . . . .
C59 C 0.5796(2) 0.17627(13) 0.45954(11) 0.0926(7) Uani 1 1 d . . . . .
H59A H 0.562178 0.140706 0.431345 0.139 Uiso 1 1 calc GR . . . .
H59B H 0.596429 0.155963 0.496786 0.139 Uiso 1 1 calc GR . . . .
H59C H 0.647088 0.201995 0.453552 0.139 Uiso 1 1 calc GR . . . .
C53 C -0.04785(18) -0.00472(12) 0.64697(10) 0.0873(7) Uani 1 1 d . . . . .
H53A H -0.084968 0.015336 0.611285 0.131 Uiso 1 1 calc GR . . . .
H53B H -0.105122 -0.009866 0.670759 0.131 Uiso 1 1 calc GR . . . .
H53C H -0.016311 -0.048965 0.640329 0.131 Uiso 1 1 calc GR . . . .
C57 C 0.62851(19) 0.43477(14) 0.56061(12) 0.1020(8) Uani 1 1 d . . . . .
H57A H 0.620564 0.444535 0.520766 0.153 Uiso 1 1 calc GR . . . .
H57B H 0.644281 0.386681 0.567179 0.153 Uiso 1 1 calc GR . . . .
H57C H 0.692644 0.461183 0.581875 0.153 Uiso 1 1 calc GR . . . .
C58 C -0.0582(2) 0.15191(13) 0.45094(13) 0.1056(9) Uani 1 1 d . . . . .
H58A H -0.060145 0.165515 0.412265 0.158 Uiso 1 1 calc GR . . . .
H58B H -0.058445 0.192104 0.474175 0.158 Uiso 1 1 calc GR . . . .
H58C H -0.126451 0.124359 0.452656 0.158 Uiso 1 1 calc GR . . . .


_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
O11 C11 1.4145(15) . ?
O11 C31 1.3594(18) . ?
O10 C8 1.3978(15) . ?
O10 C35 1.3728(16) . ?
O3 C18 1.3786(16) . ?
O3 C54 1.4172(18) . ?
O1 C1 1.3784(17) . ?
O1 C52 1.4045(19) . ?
O2 C4 1.3858(18) . ?
O2 C53 1.397(2) . ?
O4 C15 1.3823(17) . ?
O4 C55 1.3976(19) . ?
O6 C22 1.373(2) . ?
O6 C56 1.407(2) . ?
O9 C38 1.3460(19) . ?
O9 C44 1.446(2) . ?
O8 C29 1.381(2) . ?
O8 C59 1.408(2) . ?
O7 C26 1.376(2) . ?
O7 C58 1.414(2) . ?
N2 C35 1.3257(19) . ?
N2 C38 1.3230(18) . ?
N3 C31 1.318(2) . ?
N3 C34 1.322(2) . ?
O12 C34 1.337(2) . ?
O12 C51 1.461(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.3785(18) . ?
C9 C10 1.3928(17) . ?
C8 C7 1.3958(17) . ?
C10 C11 1.3865(17) . ?
C10 C40 1.5209(18) . ?
N1 C36 1.340(2) . ?
N1 C37 1.319(2) . ?
O5 C19 1.372(2) . ?
O5 C57 1.387(2) . ?
C11 C12 1.3820(19) . ?
C18 C17 1.3840(19) . ?
C18 C13 1.4002(18) . ?
C3 C2 1.3905(19) . ?
C3 C39 1.5214(18) . ?
C3 C4 1.3914(19) . ?
C7 C12 1.3896(18) . ?
C7 C39 1.5205(18) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(2) . ?
C12 H12 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C13 1.5189(17) . ?
C2 H2 0.9300 . ?
C2 C1 1.3928(18) . ?
C13 C14 1.3876(18) . ?
C35 C36 1.377(2) . ?
C16 C15 1.388(2) . ?
C16 C41 1.5178(18) . ?
C1 C6 1.393(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.3877(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.384(2) . ?
C21 C22 1.390(2) . ?
C6 C43 1.5180(19) . ?
C6 C5 1.389(2) . ?
C20 C19 1.390(2) . ?
C20 C41 1.519(2) . ?
C31 C32 1.389(2) . ?
C4 C5 1.388(2) . ?
N4 C32 1.335(3) . ?
N4 C33 1.320(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.384(2) . ?
C28 C29 1.388(2) . ?
C30 C29 1.397(2) . ?
C30 C25 1.387(3) . ?
C30 C42 1.519(2) . ?
C22 C23 1.397(2) . ?
C26 C27 1.399(2) . ?
C26 C25 1.390(2) . ?
C27 C43 1.517(2) . ?
C19 C24 1.387(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C36 H36 0.9300 . ?
C38 C37 1.389(2) . ?
C5 H5 0.9300 . ?
C25 H25 0.9300 . ?
C23 C24 1.381(3) . ?
C23 C42 1.517(2) . ?
C24 H24 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C37 H37 0.9300 . ?
C34 C33 1.389(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.512(2) . ?
C49 C48 1.492(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C32 H32 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.500(3) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.519(2) . ?
C47 C46 1.508(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.498(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C33 H33 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.528(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
C31 O11 C11 114.99(10) . . ?
C35 O10 C8 120.46(11) . . ?
C18 O3 C54 118.70(12) . . ?
C1 O1 C52 117.71(11) . . ?
C4 O2 C53 116.75(13) . . ?
C15 O4 C55 118.35(12) . . ?
C22 O6 C56 118.38(14) . . ?
C38 O9 C44 118.82(13) . . ?
C29 O8 C59 118.10(16) . . ?
C26 O7 C58 118.08(17) . . ?
C38 N2 C35 116.10(13) . . ?
C31 N3 C34 116.33(14) . . ?
C34 O12 C51 116.86(13) . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.45(12) . . ?
C10 C9 H9 119.3 . . ?
C9 C8 O10 122.56(11) . . ?
C9 C8 C7 122.11(11) . . ?
C7 C8 O10 115.32(11) . . ?
C9 C10 C40 120.45(11) . . ?
C11 C10 C9 116.33(12) . . ?
C11 C10 C40 123.20(11) . . ?
C37 N1 C36 117.33(14) . . ?
C19 O5 C57 119.50(18) . . ?
C10 C11 O11 118.80(12) . . ?
C12 C11 O11 118.79(11) . . ?
C12 C11 C10 122.39(12) . . ?
O3 C18 C17 124.00(12) . . ?
O3 C18 C13 115.54(11) . . ?
C17 C18 C13 120.45(12) . . ?
C2 C3 C39 120.77(12) . . ?
C2 C3 C4 117.69(12) . . ?
C4 C3 C39 121.54(12) . . ?
C8 C7 C39 121.77(12) . . ?
C12 C7 C8 116.33(12) . . ?
C12 C7 C39 121.89(12) . . ?
C18 C17 H17 119.2 . . ?
C18 C17 C16 121.54(12) . . ?
C16 C17 H17 119.2 . . ?
C11 C12 C7 121.33(12) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C10 C40 H40A 108.8 . . ?
C10 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C13 C40 C10 113.82(10) . . ?
C13 C40 H40A 108.8 . . ?
C13 C40 H40B 108.8 . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.68(13) . . ?
C1 C2 H2 119.2 . . ?
C18 C13 C40 121.33(12) . . ?
C14 C13 C18 117.56(12) . . ?
C14 C13 C40 121.11(12) . . ?
O10 C35 C36 123.83(14) . . ?
N2 C35 O10 113.38(13) . . ?
N2 C35 C36 122.69(13) . . ?
C17 C16 C41 120.54(13) . . ?
C15 C16 C17 118.11(12) . . ?
C15 C16 C41 121.29(13) . . ?
O1 C1 C2 123.60(13) . . ?
O1 C1 C6 116.01(12) . . ?
C2 C1 C6 120.39(13) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 121.96(12) . . ?
C15 C14 H14 119.0 . . ?
C3 C39 H39A 109.1 . . ?
C3 C39 H39B 109.1 . . ?
C7 C39 C3 112.67(10) . . ?
C7 C39 H39A 109.1 . . ?
C7 C39 H39B 109.1 . . ?
H39A C39 H39B 107.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.41(14) . . ?
C22 C21 H21 119.3 . . ?
C1 C6 C43 121.34(13) . . ?
C5 C6 C1 117.67(13) . . ?
C5 C6 C43 120.98(13) . . ?
C21 C20 C19 118.41(14) . . ?
C21 C20 C41 120.52(13) . . ?
C19 C20 C41 121.03(15) . . ?
O4 C15 C16 116.83(12) . . ?
O4 C15 C14 122.83(13) . . ?
C14 C15 C16 120.27(13) . . ?
O11 C31 C32 118.99(15) . . ?
N3 C31 O11 117.90(12) . . ?
N3 C31 C32 123.10(16) . . ?
O2 C4 C3 117.59(13) . . ?
O2 C4 C5 121.90(13) . . ?
C5 C4 C3 120.52(13) . . ?
C33 N4 C32 117.74(16) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.27(15) . . ?
C29 C28 H28 118.9 . . ?
C29 C30 C42 121.87(18) . . ?
C25 C30 C29 117.75(16) . . ?
C25 C30 C42 120.38(16) . . ?
O6 C22 C21 123.92(14) . . ?
O6 C22 C23 115.92(14) . . ?
C21 C22 C23 120.16(16) . . ?
O7 C26 C27 115.92(15) . . ?
O7 C26 C25 124.07(16) . . ?
C25 C26 C27 120.01(17) . . ?
C28 C27 C26 117.73(15) . . ?
C28 C27 C43 120.88(14) . . ?
C26 C27 C43 121.34(16) . . ?
O5 C19 C20 115.57(15) . . ?
O5 C19 C24 124.29(16) . . ?
C24 C19 C20 120.14(16) . . ?
C16 C41 C20 110.78(11) . . ?
C16 C41 H41A 109.5 . . ?
C16 C41 H41B 109.5 . . ?
C20 C41 H41A 109.5 . . ?
C20 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
O8 C29 C28 124.03(15) . . ?
O8 C29 C30 115.90(15) . . ?
C28 C29 C30 120.07(17) . . ?
C6 C43 H43A 109.2 . . ?
C6 C43 H43B 109.2 . . ?
C27 C43 C6 112.07(12) . . ?
C27 C43 H43A 109.2 . . ?
C27 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N1 C36 C35 120.58(15) . . ?
N1 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O9 C38 C37 117.30(14) . . ?
N2 C38 O9 120.51(15) . . ?
N2 C38 C37 122.19(15) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.86(14) . . ?
C4 C5 H5 119.1 . . ?
C30 C25 C26 122.11(16) . . ?
C30 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C22 C23 C42 120.93(17) . . ?
C24 C23 C22 118.07(14) . . ?
C24 C23 C42 121.00(15) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 C19 121.82(15) . . ?
C23 C24 H24 119.1 . . ?
O1 C52 H52A 109.5 . . ?
O1 C52 H52B 109.5 . . ?
O1 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 C54 H54A 109.5 . . ?
O3 C54 H54B 109.5 . . ?
O3 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N1 C37 C38 121.11(15) . . ?
N1 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
N3 C34 O12 119.59(15) . . ?
N3 C34 C33 121.79(18) . . ?
O12 C34 C33 118.60(17) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C48 C49 C50 113.52(15) . . ?
C30 C42 H42A 108.8 . . ?
C30 C42 H42B 108.8 . . ?
C23 C42 C30 113.83(12) . . ?
C23 C42 H42A 108.8 . . ?
C23 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C31 C32 H32 120.2 . . ?
N4 C32 C31 119.69(18) . . ?
N4 C32 H32 120.2 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 C49 111.09(15) . . ?
C51 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.44(16) . . ?
C49 C48 C47 114.79(15) . . ?
C49 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.5 . . ?
O12 C51 C50 112.77(16) . . ?
O12 C51 H51A 109.0 . . ?
O12 C51 H51B 109.0 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
O9 C44 H44A 109.0 . . ?
O9 C44 H44B 109.0 . . ?
O9 C44 C45 112.72(17) . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
O6 C56 H56A 109.5 . . ?
O6 C56 H56B 109.5 . . ?
O6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C33 C34 121.32(19) . . ?
N4 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C44 C45 H45A 108.2 . . ?
C44 C45 H45B 108.2 . . ?
C44 C45 C46 116.15(17) . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C47 C46 C45 115.80(18) . . ?
C47 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C45 C46 H46A 108.3 . . ?
C45 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
O8 C59 H59A 109.5 . . ?
O8 C59 H59B 109.5 . . ?
O8 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O2 C53 H53A 109.5 . . ?
O2 C53 H53B 109.5 . . ?
O2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
O7 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.651
_oxdiff_exptl_absorpt_empirical_full_min 0.471
