# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_kz86m_0m
_database_code_depnum_ccdc_archive 'CCDC 1533271'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
# start Validation Reply Form
_vrf_PLAT701_kz86m_0m            
;
PROBLEM: Bond Calc 1.577(18), Rep 1.434(10), Dev.. 7.94 Sigma
RESPONSE: This is the result of disorder in the polyether chain.
;
_vrf_PLAT702_kz86m_0m            
;
PROBLEM: Angle Calc 81.7(12), Rep 113.0(9), Dev.. 26.08 Sigma
RESPONSE: This is the result of disorder in the polyether chain.
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H50 O10, C25 H18 N2, 2(C H4 O)'
_chemical_formula_sum            'C61 H76 N2 O12'
_chemical_formula_weight         1029.23
_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 0.0033 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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   12.9848(10)
_cell_length_b                   19.3820(15)
_cell_length_c                   22.2953(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.8421(10)
_cell_angle_gamma                90
_cell_volume                     5528.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7359
_exptl_absorpt_correction_T_min  0.5429
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.7377.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.0716
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.998
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6800
_reflns_number_total             9760
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         9760
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.025
_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)+(0.0597P)²+2.4887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Same fragment restrains
{O7, O8A, C55A, C56A, C54A, C57} sigma for 1-2: 0.02, 1-3: 0.02
as
{O7, O8, C55, C56, C54, O8A}
3. Others
 Sof(O8A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(H57C)=Sof(H57D)=1-FVAR(1)
 Sof(O8)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(H57A)=Sof(H57B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C53(H53A,H53B), C48(H48A,H48B), C59(H59A,H59B), C52(H52A,
 H52B), C41(H41A,H41B), C47(H47A,H47B), C46(H46A,H46B), C42(H42A,H42B),
 C51(H51A,H51B), C38(H38A,H38B), C40(H40A,H40B), C50(H50A,H50B), C58(H58A,H58B),
  C49(H49A,H49B), C45(H45A,H45B), C43(H43A,H43B), C44(H44A,H44B), C55(H55A,
 H55B), C56(H56A,H56B), C54(H54A,H54B), C55A(H55C,H55D), C56A(H56C,H56D),
 C54A(H54C,H54D), C57(H57A,H57B), C57(H57C,H57D)
4.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C33(H33), C37(H37), C29(H29), C27(H27), C31(H31), C15(H15),
 C25(H25), C22(H22), C7(H7), C19(H19), C10(H10), C24(H24), C11(H11), C3(H3),
 C23(H23), C16(H16), C21(H21), C18(H18), C4(H4), C17(H17), C5(H5), C6(H6),
 N1(H1)
4.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
4.d Idealised tetrahedral OH refined as rotating group:
 O1S(H1S), O2S(H2S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C35 C 0.64723(19) 0.93630(12) 0.09422(11) 0.0287(6) Uani 1 1 d . . . . .
H35 H 0.643152 0.953650 0.132639 0.034 Uiso 1 1 calc R . . . .
C36 C 0.74277(19) 0.91936(12) 0.07910(11) 0.0289(6) Uani 1 1 d . . . . .
C28 C 0.49660(19) 0.62169(13) 0.19198(11) 0.0315(6) Uani 1 1 d . . . . .
C34 C 0.55679(19) 0.92709(12) 0.05117(11) 0.0290(6) Uani 1 1 d . . . . .
C33 C 0.56210(19) 0.90235(12) -0.00645(11) 0.0298(6) Uani 1 1 d . . . . .
H33 H 0.501325 0.895815 -0.034675 0.036 Uiso 1 1 calc R . . . .
C37 C 0.7493(2) 0.89573(12) 0.02067(11) 0.0314(6) Uani 1 1 d . . . . .
H37 H 0.814103 0.885668 0.010346 0.038 Uiso 1 1 calc R . . . .
C29 C 0.58203(19) 0.63519(12) 0.23623(11) 0.0322(6) Uani 1 1 d . . . . .
H29 H 0.576725 0.665741 0.267721 0.039 Uiso 1 1 calc R . . . .
C27 C 0.5051(2) 0.57504(13) 0.14547(11) 0.0346(6) Uani 1 1 d . . . . .
H27 H 0.447375 0.566306 0.115515 0.042 Uiso 1 1 calc R . . . .
C39 C 0.6933(2) 0.44093(13) 0.02253(12) 0.0370(6) Uani 1 1 d . . . . .
H39A H 0.628123 0.441350 -0.006205 0.044 Uiso 1 1 calc R . . . .
H39B H 0.701060 0.395864 0.041688 0.044 Uiso 1 1 calc R . . . .
C32 C 0.65910(19) 0.88734(12) -0.02181(11) 0.0301(6) Uani 1 1 d . . . . .
C31 C 0.6852(2) 0.55565(13) 0.18775(12) 0.0379(6) Uani 1 1 d . . . . .
H31 H 0.748549 0.533683 0.186784 0.045 Uiso 1 1 calc R . . . .
C53 C 0.36902(18) 0.92559(13) 0.03314(12) 0.0330(6) Uani 1 1 d . . . . .
H53A H 0.372889 0.878953 0.017901 0.040 Uiso 1 1 calc R . . . .
H53B H 0.355261 0.956733 -0.001358 0.040 Uiso 1 1 calc R . . . .
C26 C 0.5984(2) 0.54167(13) 0.14353(12) 0.0347(6) Uani 1 1 d . . . . .
C48 C 0.3847(2) 0.69273(14) 0.24123(11) 0.0366(6) Uani 1 1 d . . . . .
H48A H 0.428576 0.733531 0.244302 0.044 Uiso 1 1 calc R . . . .
H48B H 0.402762 0.666308 0.278495 0.044 Uiso 1 1 calc R . . . .
C59 C 0.8323(2) 0.94028(15) 0.18059(12) 0.0389(6) Uani 1 1 d . . . . .
H59A H 0.784622 0.909731 0.196768 0.047 Uiso 1 1 calc R . . . .
H59B H 0.807513 0.987254 0.182875 0.047 Uiso 1 1 calc R . . . .
C52 C 0.28389(19) 0.93068(13) 0.07000(12) 0.0360(6) Uani 1 1 d . . . . .
H52A H 0.283574 0.976382 0.087701 0.043 Uiso 1 1 calc R . . . .
H52B H 0.216729 0.923064 0.044238 0.043 Uiso 1 1 calc R . . . .
C41 C 0.7748(2) 0.52220(14) -0.04423(13) 0.0451(7) Uani 1 1 d . . . . .
H41A H 0.709249 0.522433 -0.072652 0.054 Uiso 1 1 calc R . . . .
H41B H 0.770950 0.558642 -0.014870 0.054 Uiso 1 1 calc R . . . .
C47 C 0.6625(2) 0.86402(14) -0.08645(12) 0.0377(6) Uani 1 1 d . . . . .
H47A H 0.607577 0.830327 -0.098326 0.045 Uiso 1 1 calc R . . . .
H47B H 0.647809 0.903371 -0.113439 0.045 Uiso 1 1 calc R . . . .
C30 C 0.6759(2) 0.60262(13) 0.23316(12) 0.0355(6) Uani 1 1 d . . . . .
C46 C 0.7719(2) 0.76447(13) -0.07547(13) 0.0373(6) Uani 1 1 d . . . . .
H46A H 0.721732 0.735652 -0.101358 0.045 Uiso 1 1 calc R . . . .
H46B H 0.759444 0.760196 -0.033958 0.045 Uiso 1 1 calc R . . . .
C42 C 0.8615(2) 0.53980(15) -0.07905(13) 0.0468(7) Uani 1 1 d . . . . .
H42A H 0.860146 0.507331 -0.112278 0.056 Uiso 1 1 calc R . . . .
H42B H 0.928281 0.535058 -0.052225 0.056 Uiso 1 1 calc R . . . .
C51 C 0.2166(2) 0.87673(14) 0.14985(14) 0.0419(7) Uani 1 1 d . . . . .
H51A H 0.154532 0.859980 0.123335 0.050 Uiso 1 1 calc R . . . .
H51B H 0.201772 0.922570 0.163618 0.050 Uiso 1 1 calc R . . . .
C38 C 0.6021(2) 0.48635(14) 0.09626(13) 0.0421(7) Uani 1 1 d . . . . .
H38A H 0.603108 0.441413 0.115506 0.051 Uiso 1 1 calc R . . . .
H38B H 0.539394 0.489123 0.065673 0.051 Uiso 1 1 calc R . . . .
C40 C 0.7835(2) 0.45408(13) -0.01070(13) 0.0426(7) Uani 1 1 d . . . . .
H40A H 0.786632 0.417065 -0.039618 0.051 Uiso 1 1 calc R . . . .
H40B H 0.848207 0.453431 0.018412 0.051 Uiso 1 1 calc R . . . .
C50 C 0.2425(2) 0.82996(14) 0.20327(12) 0.0394(7) Uani 1 1 d . . . . .
H50A H 0.309938 0.842495 0.226611 0.047 Uiso 1 1 calc R . . . .
H50B H 0.190402 0.834774 0.229415 0.047 Uiso 1 1 calc R . . . .
C58 C 0.9402(2) 0.93353(15) 0.21717(13) 0.0455(7) Uani 1 1 d . . . . .
H58A H 0.988054 0.960328 0.197490 0.055 Uiso 1 1 calc R . . . .
H58B H 0.940290 0.953507 0.257070 0.055 Uiso 1 1 calc R . . . .
C49 C 0.2717(2) 0.71297(15) 0.23182(12) 0.0396(7) Uani 1 1 d . . . . .
H49A H 0.228898 0.671986 0.223088 0.048 Uiso 1 1 calc R . . . .
H49B H 0.256195 0.733162 0.269077 0.048 Uiso 1 1 calc R . . . .
C45 C 0.8808(2) 0.74147(14) -0.07917(14) 0.0436(7) Uani 1 1 d . . . . .
H45A H 0.929995 0.771024 -0.053414 0.052 Uiso 1 1 calc R . . . .
H45B H 0.892560 0.746988 -0.120710 0.052 Uiso 1 1 calc R . . . .
C43 C 0.8515(2) 0.61346(14) -0.10481(13) 0.0461(7) Uani 1 1 d . . . . .
H43A H 0.883606 0.615370 -0.141000 0.055 Uiso 1 1 calc R . . . .
H43B H 0.778043 0.624613 -0.116742 0.055 Uiso 1 1 calc R . . . .
C44 C 0.9022(2) 0.66678(15) -0.05985(13) 0.0449(7) Uani 1 1 d . . . . .
H44A H 0.977131 0.659324 -0.052783 0.054 Uiso 1 1 calc R . . . .
H44B H 0.878106 0.659515 -0.021468 0.054 Uiso 1 1 calc R . . . .
O6 O 0.46560(12) 0.94363(8) 0.07132(7) 0.0314(4) Uani 1 1 d . . . . .
O5 O 0.30078(12) 0.88000(8) 0.11706(8) 0.0332(4) Uani 1 1 d . . . . .
O2 O 0.75959(14) 0.83452(9) -0.09471(8) 0.0382(4) Uani 1 1 d . . . . .
O4 O 0.24524(14) 0.76090(9) 0.18347(8) 0.0383(4) Uani 1 1 d . . . . .
O10 O 0.83590(12) 0.92262(9) 0.11861(8) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.69063(13) 0.49279(8) 0.06770(8) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.40045(13) 0.65180(9) 0.18987(8) 0.0373(4) Uani 1 1 d . . . . .
O9 O 0.97864(13) 0.86488(10) 0.22488(8) 0.0426(5) Uani 1 1 d . . . . .
O7 O 0.75424(14) 0.61955(10) 0.28073(10) 0.0550(6) Uani 1 1 d D . . . .
O8 O 0.9411(13) 0.7108(4) 0.3075(6) 0.040(2) Uani 0.575(9) 1 d D . P A 1
C55 C 0.9196(4) 0.6556(3) 0.2643(3) 0.0464(18) Uani 0.575(9) 1 d D . P A 1
H55A H 0.984873 0.637803 0.254910 0.056 Uiso 0.575(9) 1 calc R . P A 1
H55B H 0.878714 0.673081 0.226847 0.056 Uiso 0.575(9) 1 calc R . P A 1
C56 C 0.9935(8) 0.7670(5) 0.2854(5) 0.041(2) Uani 0.575(9) 1 d D . P A 1
H56A H 1.031181 0.750425 0.254283 0.049 Uiso 0.575(9) 1 calc R . P A 1
H56B H 1.044308 0.785446 0.318482 0.049 Uiso 0.575(9) 1 calc R . P A 1
C54 C 0.8613(5) 0.5989(3) 0.2886(3) 0.0399(18) Uani 0.575(9) 1 d D . P A 1
H54A H 0.868123 0.556433 0.266573 0.048 Uiso 0.575(9) 1 calc R . P A 1
H54B H 0.888594 0.591312 0.331322 0.048 Uiso 0.575(9) 1 calc R . P A 1
O8A O 0.9246(19) 0.7135(7) 0.3144(9) 0.048(5) Uani 0.425(9) 1 d D . P A 2
C55A C 0.9352(5) 0.6406(4) 0.3102(4) 0.045(2) Uani 0.425(9) 1 d D . P A 2
H55C H 0.924999 0.619459 0.348191 0.054 Uiso 0.425(9) 1 calc R . P A 2
H55D H 1.005367 0.629538 0.303719 0.054 Uiso 0.425(9) 1 calc R . P A 2
C56A C 0.9678(16) 0.7516(8) 0.2706(8) 0.088(6) Uani 0.425(9) 1 d D . P A 2
H56C H 0.955843 0.726524 0.232350 0.106 Uiso 0.425(9) 1 calc R . P A 2
H56D H 1.042740 0.755095 0.283817 0.106 Uiso 0.425(9) 1 calc R . P A 2
C54A C 0.8573(6) 0.6116(5) 0.2589(4) 0.041(3) Uani 0.425(9) 1 d D . P A 2
H54C H 0.871868 0.563520 0.251865 0.049 Uiso 0.425(9) 1 calc R . P A 2
H54D H 0.857710 0.637397 0.221682 0.049 Uiso 0.425(9) 1 calc R . P A 2
C57 C 0.9237(2) 0.82192(17) 0.26015(14) 0.0521(8) Uani 1 1 d D . . . .
H57A H 0.862160 0.802799 0.234835 0.063 Uiso 0.575(9) 1 calc R . P A 1
H57B H 0.901605 0.848394 0.292614 0.063 Uiso 0.575(9) 1 calc R . P A 1
H57C H 0.851686 0.818201 0.239825 0.063 Uiso 0.425(9) 1 calc R . P A 2
H57D H 0.923601 0.843765 0.299280 0.063 Uiso 0.425(9) 1 calc R . P A 2
C13 C 0.63505(17) 0.73952(11) 0.11058(10) 0.0223(5) Uani 1 1 d . . . . .
C1 C 0.58024(17) 0.80689(11) 0.17436(10) 0.0233(5) Uani 1 1 d . . . . .
C12 C 0.69590(17) 0.69773(11) 0.07866(10) 0.0243(5) Uani 1 1 d . . . . .
C14 C 0.36888(18) 0.74200(11) 0.00390(10) 0.0247(5) Uani 1 1 d . . . . .
C15 C 0.28524(18) 0.74039(12) 0.03558(11) 0.0304(6) Uani 1 1 d . . . . .
H15 H 0.296134 0.727226 0.076289 0.036 Uiso 1 1 calc R . . . .
C25 C 0.85599(19) 0.62361(12) 0.09673(11) 0.0301(6) Uani 1 1 d . . . . .
H25 H 0.813909 0.584650 0.089390 0.036 Uiso 1 1 calc R . . . .
C22 C 0.98289(19) 0.73781(14) 0.12006(11) 0.0349(6) Uani 1 1 d . . . . .
H22 H 1.025701 0.776338 0.128182 0.042 Uiso 1 1 calc R . . . .
C7 C 0.64410(19) 0.83534(13) 0.28192(11) 0.0330(6) Uani 1 1 d . . . . .
H7 H 0.687971 0.797186 0.283906 0.040 Uiso 1 1 calc R . . . .
C19 C 0.34971(19) 0.76191(12) -0.05706(11) 0.0294(6) Uani 1 1 d . . . . .
H19 H 0.404606 0.762553 -0.078931 0.035 Uiso 1 1 calc R . . . .
C9 C 0.47720(18) 0.72406(11) 0.03258(10) 0.0240(5) Uani 1 1 d . . . . .
C8 C 0.52853(17) 0.75135(11) 0.08795(10) 0.0220(5) Uani 1 1 d . . . . .
C10 C 0.53834(18) 0.68180(12) 0.00306(11) 0.0278(5) Uani 1 1 d . . . . .
H10 H 0.507952 0.661345 -0.033425 0.033 Uiso 1 1 calc R . . . .
C24 C 0.9635(2) 0.61666(13) 0.10758(12) 0.0356(6) Uani 1 1 d . . . . .
H24 H 0.993126 0.573012 0.107333 0.043 Uiso 1 1 calc R . . . .
C11 C 0.64300(19) 0.66846(12) 0.02534(11) 0.0289(6) Uani 1 1 d . . . . .
H11 H 0.679140 0.638685 0.003640 0.035 Uiso 1 1 calc R . . . .
C2 C 0.57698(17) 0.85049(12) 0.22795(10) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.51154(19) 0.90754(12) 0.22588(11) 0.0293(6) Uani 1 1 d . . . . .
H3 H 0.465867 0.918071 0.190204 0.035 Uiso 1 1 calc R . . . .
C20 C 0.81025(18) 0.68874(12) 0.09674(10) 0.0253(5) Uani 1 1 d . . . . .
C23 C 1.0271(2) 0.67361(14) 0.11872(12) 0.0369(6) Uani 1 1 d . . . . .
H23 H 1.099354 0.668654 0.125297 0.044 Uiso 1 1 calc R . . . .
C16 C 0.1860(2) 0.75833(15) 0.00659(13) 0.0410(7) Uani 1 1 d . . . . .
H16 H 0.130370 0.756561 0.027825 0.049 Uiso 1 1 calc R . . . .
C21 C 0.87575(19) 0.74587(12) 0.10951(11) 0.0299(6) Uani 1 1 d . . . . .
H21 H 0.846979 0.789661 0.110915 0.036 Uiso 1 1 calc R . . . .
C18 C 0.2512(2) 0.78064(14) -0.08553(12) 0.0398(7) Uani 1 1 d . . . . .
H18 H 0.239999 0.794457 -0.126068 0.048 Uiso 1 1 calc R . . . .
C4 C 0.5143(2) 0.94867(13) 0.27690(12) 0.0356(6) Uani 1 1 d . . . . .
H4 H 0.470344 0.986743 0.275352 0.043 Uiso 1 1 calc R . . . .
C17 C 0.1690(2) 0.77880(15) -0.05348(13) 0.0447(7) Uani 1 1 d . . . . .
H17 H 0.102235 0.791373 -0.072461 0.054 Uiso 1 1 calc R . . . .
C5 C 0.5815(2) 0.93364(14) 0.32975(12) 0.0410(7) Uani 1 1 d . . . . .
H5 H 0.583635 0.961871 0.363663 0.049 Uiso 1 1 calc R . . . .
C6 C 0.6460(2) 0.87669(15) 0.33265(12) 0.0421(7) Uani 1 1 d . . . . .
H6 H 0.690629 0.866125 0.368693 0.051 Uiso 1 1 calc R . . . .
N1 N 0.49601(14) 0.79484(9) 0.12987(8) 0.0221(4) Uani 1 1 d . . . . .
H1 H 0.434129 0.811337 0.128315 0.026 Uiso 1 1 calc R . . . .
N2 N 0.66542(14) 0.77434(9) 0.16488(8) 0.0240(4) Uani 1 1 d . . . . .
C1S C 0.9782(3) 0.9505(2) -0.0800(2) 0.0917(14) Uani 1 1 d . . . . .
H1SA H 1.008577 0.991265 -0.094103 0.138 Uiso 1 1 calc GR . . . .
H1SB H 1.032092 0.917152 -0.067047 0.138 Uiso 1 1 calc GR . . . .
H1SC H 0.944150 0.962133 -0.046333 0.138 Uiso 1 1 calc GR . . . .
O1S O 0.9056(2) 0.92299(16) -0.12679(11) 0.0885(9) Uani 1 1 d . . . . .
H1S H 0.866869 0.896434 -0.112600 0.133 Uiso 1 1 calc GR . . . .
C2S C 0.7754(4) 0.9878(2) -0.26900(18) 0.0908(13) Uani 1 1 d . . . . .
H2SA H 0.752194 0.959027 -0.303699 0.136 Uiso 1 1 calc GR . . . .
H2SB H 0.850443 0.989218 -0.261106 0.136 Uiso 1 1 calc GR . . . .
H2SC H 0.748569 1.033666 -0.277050 0.136 Uiso 1 1 calc GR . . . .
O2S O 0.7393(2) 0.96113(18) -0.21842(15) 0.1041(10) Uani 1 1 d . . . . .
H2S H 0.789225 0.951732 -0.191862 0.156 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
C35 C36 1.380(3) . ?
C35 C34 1.395(3) . ?
O8Ab C55A 1.425(13) . ?
O8Ab C56A 1.414(14) . ?
C55Ab C54A 1.500(10) . ?
C56Ab C57 1.482(17) . ?
C36 C37 1.397(3) . ?
C36 O10 1.370(3) . ?
C28 C29 1.378(3) . ?
C28 C27 1.394(4) . ?
C28 O3 1.372(3) . ?
C34 C33 1.384(3) . ?
C34 O6 1.374(3) . ?
C33 C32 1.391(3) . ?
C37 C32 1.384(3) . ?
C29 C30 1.385(3) . ?
C27 C26 1.381(4) . ?
C39 C40 1.511(4) . ?
C39 O1 1.427(3) . ?
C32 C47 1.518(3) . ?
C31 C26 1.391(4) . ?
C31 C30 1.382(4) . ?
C53 C52 1.489(3) . ?
C53 O6 1.433(3) . ?
C26 C38 1.510(4) . ?
C48 C49 1.499(3) . ?
C48 O3 1.436(3) . ?
C59 C58 1.502(4) . ?
C59 O10 1.432(3) . ?
C52 O5 1.427(3) . ?
C41 C42 1.512(4) . ?
C41 C40 1.512(4) . ?
C47 O2 1.424(3) . ?
C30 O7 1.378(3) . ?
C46 C45 1.498(4) . ?
C46 O2 1.425(3) . ?
C42 C43 1.536(4) . ?
C51 C50 1.489(4) . ?
C51 O5 1.417(3) . ?
C38 O1 1.412(3) . ?
C50 O4 1.412(3) . ?
C58 O9 1.421(3) . ?
C49 O4 1.420(3) . ?
C45 C44 1.522(4) . ?
C43 C44 1.510(4) . ?
O9 C57 1.418(3) . ?
O7 C54 1.428(6) . ?
O7 C54A 1.508(8) . ?
O8A C55 1.434(10) . ?
O8A C56 1.416(9) . ?
C55A C54 1.488(8) . ?
C56A C57 1.447(10) . ?
C13 C12 1.407(3) . ?
C13 C8 1.408(3) . ?
C13 N2 1.383(3) . ?
C1 C2 1.470(3) . ?
C1 N1 1.365(3) . ?
C1 N2 1.321(3) . ?
C12 C11 1.389(3) . ?
C12 C20 1.481(3) . ?
C14 C15 1.393(3) . ?
C14 C19 1.394(3) . ?
C14 C9 1.483(3) . ?
C15 C16 1.383(4) . ?
C25 C24 1.381(3) . ?
C25 C20 1.395(3) . ?
C22 C23 1.373(4) . ?
C22 C21 1.380(3) . ?
C7 C2 1.391(3) . ?
C7 C6 1.383(3) . ?
C19 C18 1.376(3) . ?
C9 C8 1.402(3) . ?
C9 C10 1.383(3) . ?
C8 N1 1.377(3) . ?
C10 C11 1.389(3) . ?
C24 C23 1.375(4) . ?
C2 C3 1.390(3) . ?
C3 C4 1.384(3) . ?
C20 C21 1.396(3) . ?
C16 C17 1.378(4) . ?
C18 C17 1.383(4) . ?
C4 C5 1.372(4) . ?
C5 C6 1.380(4) . ?
C1S O1S 1.388(4) . ?
C2S O2S 1.393(5) . ?

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
C36 C35 C34 119.2(2) . . ?
C55Ab C54Ab O7 103.7(6) . . ?
C56Ab O8Ab C55A 114.7(14) . . ?
O8Ab C55Ab C54A 111.1(10) . . ?
O8Ab C56Ab C57 113.6(16) . . ?
C35 C36 C37 120.4(2) . . ?
O10 C36 C35 124.3(2) . . ?
O10 C36 C37 115.3(2) . . ?
C29 C28 C27 120.0(2) . . ?
O3 C28 C29 124.1(2) . . ?
O3 C28 C27 115.9(2) . . ?
C33 C34 C35 120.9(2) . . ?
O6 C34 C35 114.6(2) . . ?
O6 C34 C33 124.5(2) . . ?
C34 C33 C32 119.4(2) . . ?
C32 C37 C36 119.8(2) . . ?
C28 C29 C30 119.1(2) . . ?
C26 C27 C28 120.5(2) . . ?
O1 C39 C40 110.0(2) . . ?
C33 C32 C47 118.1(2) . . ?
C37 C32 C33 120.2(2) . . ?
C37 C32 C47 121.7(2) . . ?
C30 C31 C26 119.1(2) . . ?
O6 C53 C52 108.2(2) . . ?
C27 C26 C31 119.7(2) . . ?
C27 C26 C38 119.1(2) . . ?
C31 C26 C38 121.0(2) . . ?
O3 C48 C49 107.6(2) . . ?
O10 C59 C58 108.8(2) . . ?
O5 C52 C53 109.0(2) . . ?
C42 C41 C40 116.8(2) . . ?
O2 C47 C32 114.3(2) . . ?
C31 C30 C29 121.6(2) . . ?
O7 C30 C29 113.2(2) . . ?
O7 C30 C31 125.1(2) . . ?
O2 C46 C45 109.0(2) . . ?
C41 C42 C43 112.3(2) . . ?
O5 C51 C50 110.6(2) . . ?
O1 C38 C26 112.2(2) . . ?
C39 C40 C41 113.0(2) . . ?
O4 C50 C51 110.0(2) . . ?
O9 C58 C59 115.0(2) . . ?
O4 C49 C48 112.4(2) . . ?
C46 C45 C44 113.3(2) . . ?
C44 C43 C42 112.9(2) . . ?
C43 C44 C45 115.2(2) . . ?
C34 O6 C53 117.65(19) . . ?
C51 O5 C52 112.03(18) . . ?
C47 O2 C46 113.58(19) . . ?
C50 O4 C49 113.5(2) . . ?
C36 O10 C59 117.44(19) . . ?
C38 O1 C39 112.06(19) . . ?
C28 O3 C48 117.40(19) . . ?
C57 O9 C58 114.7(2) . . ?
C30 O7 C54 127.0(4) . . ?
C30 O7 C54A 107.9(4) . . ?
C56A O8A C55 113.0(9) . . ?
O8A C55A C54 111.0(7) . . ?
O8A C56A C57 113.3(9) . . ?
O7 C54A C55 107.1(5) . . ?
O9 C57 C56 107.9(5) . . ?
O9 C57 C56A 114.2(8) . . ?
C12 C13 C8 121.0(2) . . ?
N2 C13 C12 128.5(2) . . ?
N2 C13 C8 110.48(19) . . ?
N1 C1 C2 123.9(2) . . ?
N2 C1 C2 123.1(2) . . ?
N2 C1 N1 112.99(19) . . ?
C13 C12 C20 123.6(2) . . ?
C11 C12 C13 115.5(2) . . ?
C11 C12 C20 120.7(2) . . ?
C15 C14 C19 118.4(2) . . ?
C15 C14 C9 122.7(2) . . ?
C19 C14 C9 118.9(2) . . ?
C16 C15 C14 120.1(2) . . ?
C24 C25 C20 120.4(2) . . ?
C23 C22 C21 120.8(2) . . ?
C6 C7 C2 120.4(2) . . ?
C18 C19 C14 121.3(2) . . ?
C8 C9 C14 124.3(2) . . ?
C10 C9 C14 120.8(2) . . ?
C10 C9 C8 114.7(2) . . ?
C9 C8 C13 123.0(2) . . ?
N1 C8 C13 104.64(18) . . ?
N1 C8 C9 132.3(2) . . ?
C9 C10 C11 123.1(2) . . ?
C23 C24 C25 120.7(2) . . ?
C12 C11 C10 122.7(2) . . ?
C7 C2 C1 118.7(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 C7 119.0(2) . . ?
C4 C3 C2 120.1(2) . . ?
C25 C20 C12 120.9(2) . . ?
C25 C20 C21 118.2(2) . . ?
C21 C20 C12 120.7(2) . . ?
C22 C23 C24 119.4(2) . . ?
C17 C16 C15 120.6(2) . . ?
C22 C21 C20 120.4(2) . . ?
C19 C18 C17 119.6(2) . . ?
C5 C4 C3 120.4(2) . . ?
C16 C17 C18 120.0(3) . . ?
C4 C5 C6 120.1(2) . . ?
C5 C6 C7 120.0(3) . . ?
C1 N1 C8 107.30(18) . . ?
C1 N2 C13 104.58(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_kz74a
_database_code_depnum_ccdc_archive 'CCDC 1533272'
_audit_update_record             
;
2017-02-17 deposited with the CCDC.
2017-03-15 downloaded from the CCDC.
;
_audit_creation_date             2017-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/4
# start Validation Reply Form
_vrf_THETM01_kz74a               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The actual value of 0.555 is very close. 
;
_vrf_PLAT701_kz74a               
; 
PROBLEM: Bond    Calc     1.30(4), Rep   1.462(15), Dev..       4.05 Sigma
RESPONSE: This is the result of the disorder in the polyether chain.
;
_vrf_PLAT702_kz74a               
; 
PROBLEM: Angle   Calc      122(2), Rep    115.8(8), Dev..       3.10 Sigma
RESPONSE: This is the result of the disorder in the polyether chain.
;
_vrf_PLAT230_kz74a               
; 
PROBLEM: Hirshfeld Test Diff for    C36    --  C37     ..        7.4 s.u. 
RESPONSE: This is the result of the disorder/thermal motion in the alkane chain.
;
_vrf_PLAT331_kz74a               
; 
PROBLEM: Small Average Phenyl   C-C Dist. C20    -C25           1.36 Ang. 
RESPONSE: This is not an unreasonable value and is chemically valid. 
;
# end Validation Reply Form
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C34 H50 O10, C25 H18 N2, C2 H3 N'
_chemical_formula_sum            'C61 H71 N3 O10'
_chemical_formula_weight         1006.20
_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 0.0033 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'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.819(3)
_cell_length_b                   17.457(3)
_cell_length_c                   34.337(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10682(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7411
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1450 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.6795.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (30 s exposure) covering -0.500° degrees in ω.
 The crystal to detector distance was 6.05 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1488
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            80139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5437
_reflns_number_total             7663
_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       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'SMART V5.631 (?, 2016)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         7663
_refine_ls_number_restraints     292
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.1148
_refine_ls_restrained_S_all      1.167
_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)+(0.0493P)²+32.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2406
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C57 \\sim C55 \\sim C56 \\sim O8 \\sim C55A \\sim C56A \\sim O8A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C40 \\sim C45 \\sim C46 \\sim C41 \\sim C43 \\sim C44 \\sim C42 \\sim C40A
\\sim C45A \\sim C46A \\sim C41A \\sim C43A \\sim C44A \\sim C42A: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Same fragment restrains
{C54, C57, C55A, C56A, O8A} sigma for 1-2: 0.02, 1-3: 0.02
as
{C54, C57, C55, C56, O8}
{C39, C40A, C45A, C46A, C41A, C43A, C44A, C42A, O2} sigma for 1-2: 0.02, 1-3:
0.02
as
{C39, C40, C45, C46, C41, C43, C44, C42, O2}
4. Others
 Sof(H54C)=Sof(H54D)=Sof(H57C)=Sof(H57D)=Sof(C55A)=Sof(H55C)=Sof(H55D)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(O8A)=1-FVAR(1)
 Sof(H54A)=Sof(H54B)=Sof(H57A)=Sof(H57B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(O8)=FVAR(1)
 Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C45A)=Sof(H45C)=
 Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C41A)=Sof(H41C)=Sof(H41D)=
 Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C42A)=
 Sof(H42C)=Sof(H42D)=1-FVAR(2)
 Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C45)=Sof(H45A)=Sof(H45B)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C43)=Sof(H43A)=
 Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C42)=Sof(H42A)=Sof(H42B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C54(H54C,H54D), C57(H57A,H57B), C57(H57C,H57D), C55(H55A,
 H55B), C56(H56A,H56B), C48(H48A,H48B), C49(H49A,H49B), C51(H51A,H51B),
 C53(H53A,H53B), C50(H50A,H50B), C52(H52A,H52B), C38(H38A,H38B), C47(H47A,H47B),
  C59(H59A,H59B), C58(H58A,H58B), C39(H39A,H39B), C39(H39C,H39D), C40(H40A,
 H40B), C45(H45A,H45B), C46(H46A,H46B), C41(H41A,H41B), C43(H43A,H43B),
 C44(H44A,H44B), C42(H42A,H42B), C40A(H40C,H40D), C45A(H45C,H45D), C46A(H46C,
 H46D), C41A(H41C,H41D), C43A(H43C,H43D), C44A(H44C,H44D), C42A(H42C,H42D),
 C55A(H55C,H55D), C56A(H56C,H56D)
5.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C29(H29), C31(H31), C37(H37), C27(H27), C33(H33), C11(H11),
 C15(H15), C19(H19), C17(H17), C18(H18), C10(H10), C16(H16), C3(H3), C25(H25),
 C23(H23), C7(H7), C6(H6), C4(H4), C5(H5), C21(H21), C24(H24), C22(H22), N1(H1)
5.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
C30 C 0.0716(3) 0.8181(3) 0.21152(18) 0.0396(15) Uani 1 1 d . . . . .
C35 C 0.0307(4) 0.4838(3) 0.1110(2) 0.0569(19) Uani 1 1 d . . . . .
H35 H 0.054428 0.453685 0.129602 0.068 Uiso 1 1 calc R . . . .
C29 C 0.1434(3) 0.7963(3) 0.20039(17) 0.0418(15) Uani 1 1 d . . . . .
H29 H 0.168001 0.757262 0.213681 0.050 Uiso 1 1 calc R . . . .
C28 C 0.1781(3) 0.8326(3) 0.16949(18) 0.0433(15) Uani 1 1 d . . . . .
C31 C 0.0349(3) 0.8771(3) 0.19216(18) 0.0456(16) Uani 1 1 d . . . . .
H31 H -0.013527 0.891155 0.199270 0.055 Uiso 1 1 calc R . . . .
C54 C -0.0339(3) 0.7970(4) 0.25365(19) 0.0512(17) Uani 1 1 d D . . . .
H54A H -0.069055 0.786954 0.232677 0.061 Uiso 0.601(13) 1 calc R . P A 1
H54B H -0.037578 0.850595 0.260896 0.061 Uiso 0.601(13) 1 calc R . P A 1
H54C H -0.064948 0.801218 0.230528 0.061 Uiso 0.399(13) 1 calc R . P A 2
H54D H -0.033469 0.846751 0.266246 0.061 Uiso 0.399(13) 1 calc R . P A 2
C57 C -0.1389(4) 0.5604(5) 0.2604(2) 0.081(3) Uani 1 1 d D U . . .
H57A H -0.121779 0.531674 0.282866 0.097 Uiso 0.601(13) 1 calc R . P A 1
H57B H -0.190460 0.546017 0.255109 0.097 Uiso 0.601(13) 1 calc R . P A 1
H57C H -0.151606 0.513896 0.274339 0.097 Uiso 0.399(13) 1 calc R . P A 2
H57D H -0.185070 0.584533 0.251835 0.097 Uiso 0.399(13) 1 calc R . P A 2
C55 C -0.0500(13) 0.7465(8) 0.2879(4) 0.050(5) Uani 0.601(13) 1 d D U P A 1
H55A H -0.008243 0.750233 0.305932 0.060 Uiso 0.601(13) 1 calc R . P A 1
H55B H -0.094081 0.766241 0.301172 0.060 Uiso 0.601(13) 1 calc R . P A 1
C56 C -0.1345(6) 0.6493(7) 0.2693(4) 0.063(4) Uani 0.601(13) 1 d D U P A 1
H56A H -0.149581 0.678030 0.246462 0.076 Uiso 0.601(13) 1 calc R . P A 1
H56B H -0.168613 0.661891 0.290381 0.076 Uiso 0.601(13) 1 calc R . P A 1
O8 O -0.0622(4) 0.6691(4) 0.2796(3) 0.051(3) Uani 0.601(13) 1 d D U P A 1
C48 C 0.2811(3) 0.8324(4) 0.12425(18) 0.0502(17) Uani 1 1 d . . . . .
H48A H 0.296474 0.885282 0.127683 0.060 Uiso 1 1 calc R . . . .
H48B H 0.244192 0.830653 0.103488 0.060 Uiso 1 1 calc R . . . .
C36 C -0.0456(4) 0.5043(3) 0.1163(2) 0.057(2) Uani 1 1 d . . . . .
C37 C -0.0794(5) 0.5458(4) 0.0872(2) 0.069(2) Uani 1 1 d . . . . .
H37 H -0.129865 0.558620 0.089754 0.083 Uiso 1 1 calc R . . . .
C34 C 0.0712(4) 0.5083(3) 0.0780(2) 0.060(2) Uani 1 1 d . . . . .
C27 C 0.1429(3) 0.8926(3) 0.15046(19) 0.0496(17) Uani 1 1 d . . . . .
H27 H 0.166939 0.917798 0.130124 0.059 Uiso 1 1 calc R . . . .
C49 C 0.3471(3) 0.7850(4) 0.11346(19) 0.0554(18) Uani 1 1 d . . . . .
H49A H 0.377724 0.812317 0.094664 0.066 Uiso 1 1 calc R . . . .
H49B H 0.377499 0.775262 0.136377 0.066 Uiso 1 1 calc R . . . .
C26 C 0.0718(4) 0.9149(4) 0.16182(19) 0.0514(17) Uani 1 1 d . . . . .
C51 C 0.3525(4) 0.6014(4) 0.0629(2) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.326412 0.624775 0.041119 0.089 Uiso 1 1 calc R . . . .
H51B H 0.395224 0.573691 0.052495 0.089 Uiso 1 1 calc R . . . .
C33 C 0.0346(5) 0.5505(4) 0.0493(2) 0.073(2) Uani 1 1 d . . . . .
H33 H 0.060209 0.566176 0.027125 0.088 Uiso 1 1 calc R . . . .
C53 C 0.1906(5) 0.5157(4) 0.0456(2) 0.067(2) Uani 1 1 d . . . . .
H53A H 0.183402 0.570483 0.042645 0.081 Uiso 1 1 calc R . . . .
H53B H 0.175883 0.490858 0.021560 0.081 Uiso 1 1 calc R . . . .
C50 C 0.3803(4) 0.6630(5) 0.0891(2) 0.075(2) Uani 1 1 d . . . . .
H50A H 0.398566 0.640574 0.113132 0.090 Uiso 1 1 calc R . . . .
H50B H 0.421726 0.689586 0.076709 0.090 Uiso 1 1 calc R . . . .
C52 C 0.2719(5) 0.4988(4) 0.0543(2) 0.074(2) Uani 1 1 d . . . . .
H52A H 0.275591 0.447498 0.065016 0.089 Uiso 1 1 calc R . . . .
H52B H 0.299903 0.499649 0.030126 0.089 Uiso 1 1 calc R . . . .
C32 C -0.0417(5) 0.5692(4) 0.0544(2) 0.068(2) Uani 1 1 d . . . . .
C38 C 0.0348(5) 0.9817(5) 0.1412(3) 0.087(3) Uani 1 1 d . . . . .
H38A H 0.057086 1.029062 0.150399 0.105 Uiso 1 1 calc R . . . .
H38B H 0.044822 0.977821 0.113473 0.105 Uiso 1 1 calc R . . . .
C47 C -0.0763(5) 0.6186(5) 0.0219(3) 0.095(3) Uani 1 1 d . . . . .
H47A H -0.055440 0.669897 0.023162 0.114 Uiso 1 1 calc R . . . .
H47B H -0.063527 0.596966 -0.003237 0.114 Uiso 1 1 calc R . . . .
C59 C -0.0556(4) 0.4524(4) 0.1802(2) 0.063(2) Uani 1 1 d . . . . .
H59A H -0.005752 0.472636 0.184838 0.075 Uiso 1 1 calc R . . . .
H59B H -0.051489 0.397655 0.175742 0.075 Uiso 1 1 calc R . . . .
C58 C -0.1049(4) 0.4675(4) 0.2147(3) 0.076(2) Uani 1 1 d . . . . .
H58A H -0.157173 0.460710 0.207530 0.091 Uiso 1 1 calc R . . . .
H58B H -0.093184 0.431757 0.235432 0.091 Uiso 1 1 calc R . . . .
O7 O 0.0410(2) 0.7784(2) 0.24200(12) 0.0454(10) Uani 1 1 d . . . . .
O3 O 0.2485(2) 0.8047(2) 0.15935(12) 0.0501(11) Uani 1 1 d . . . . .
O1 O -0.0401(3) 0.9847(3) 0.14679(16) 0.0874(18) Uani 1 1 d . . . . .
O9 O -0.0929(3) 0.5424(3) 0.22735(14) 0.0735(15) Uani 1 1 d . . . . .
O10 O -0.0876(3) 0.4880(3) 0.14758(15) 0.0625(13) Uani 1 1 d . . . . .
O6 O 0.1460(3) 0.4879(3) 0.07709(14) 0.0637(13) Uani 1 1 d . . . . .
O5 O 0.3052(3) 0.5502(3) 0.08046(14) 0.0716(14) Uani 1 1 d . . . . .
O4 O 0.3228(2) 0.7152(3) 0.09739(13) 0.0567(12) Uani 1 1 d . . . . .
C39 C -0.0750(5) 1.0509(5) 0.1299(2) 0.085(3) Uani 1 1 d D . . . .
H39A H -0.049529 1.065077 0.105970 0.102 Uiso 0.818(8) 1 calc R . P B 1
H39B H -0.072314 1.093862 0.147774 0.102 Uiso 0.818(8) 1 calc R . P B 1
H39C H -0.036877 1.076815 0.114589 0.102 Uiso 0.182(8) 1 calc R . P B 2
H39D H -0.087777 1.085021 0.151188 0.102 Uiso 0.182(8) 1 calc R . P B 2
C40 C -0.1555(7) 1.0311(7) 0.1216(4) 0.108(5) Uani 0.818(8) 1 d D U P B 1
H40A H -0.177402 1.005488 0.143936 0.130 Uiso 0.818(8) 1 calc R . P B 1
H40B H -0.183968 1.077467 0.116617 0.130 Uiso 0.818(8) 1 calc R . P B 1
C45 C -0.1940(7) 0.7573(6) 0.0297(4) 0.107(4) Uani 0.818(8) 1 d D U P B 1
H45A H -0.233293 0.753609 0.010267 0.128 Uiso 0.818(8) 1 calc R . P B 1
H45B H -0.147933 0.773005 0.017010 0.128 Uiso 0.818(8) 1 calc R . P B 1
C46 C -0.1834(7) 0.6818(6) 0.0497(3) 0.104(4) Uani 0.818(8) 1 d D U P B 1
H46A H -0.148881 0.688757 0.071262 0.124 Uiso 0.818(8) 1 calc R . P B 1
H46B H -0.231192 0.665710 0.060514 0.124 Uiso 0.818(8) 1 calc R . P B 1
C41 C -0.1586(7) 0.9809(8) 0.0876(3) 0.111(4) Uani 0.818(8) 1 d D U P B 1
H41A H -0.128234 0.936003 0.093002 0.133 Uiso 0.818(8) 1 calc R . P B 1
H41B H -0.135416 1.007485 0.065886 0.133 Uiso 0.818(8) 1 calc R . P B 1
C43 C -0.2284(7) 0.8925(8) 0.0448(3) 0.111(4) Uani 0.818(8) 1 d D U P B 1
H43A H -0.273833 0.891609 0.029239 0.134 Uiso 0.818(8) 1 calc R . P B 1
H43B H -0.186975 0.904956 0.027660 0.134 Uiso 0.818(8) 1 calc R . P B 1
C44 C -0.2159(7) 0.8152(8) 0.0613(4) 0.124(5) Uani 0.818(8) 1 d D U P B 1
H44A H -0.261383 0.798042 0.074207 0.149 Uiso 0.818(8) 1 calc R . P B 1
H44B H -0.176398 0.817767 0.080725 0.149 Uiso 0.818(8) 1 calc R . P B 1
C42 C -0.2355(6) 0.9539(8) 0.0747(3) 0.103(4) Uani 0.818(8) 1 d D U P B 1
H42A H -0.262992 0.934523 0.096984 0.123 Uiso 0.818(8) 1 calc R . P B 1
H42B H -0.263344 0.996696 0.063922 0.123 Uiso 0.818(8) 1 calc R . P B 1
O2 O -0.1558(4) 0.6227(3) 0.02559(18) 0.103(2) Uani 1 1 d D . . . .
C40A C -0.143(2) 1.045(2) 0.1048(16) 0.119(13) Uani 0.182(8) 1 d D U P B 2
H40C H -0.174391 1.089164 0.109040 0.143 Uiso 0.182(8) 1 calc R . P B 2
H40D H -0.127476 1.044868 0.077716 0.143 Uiso 0.182(8) 1 calc R . P B 2
C45A C -0.223(3) 0.736(2) 0.0500(11) 0.115(10) Uani 0.182(8) 1 d D U P B 2
H45C H -0.182674 0.737337 0.069199 0.138 Uiso 0.182(8) 1 calc R . P B 2
H45D H -0.265690 0.711364 0.061564 0.138 Uiso 0.182(8) 1 calc R . P B 2
C46A C -0.197(3) 0.691(2) 0.0151(10) 0.133(12) Uani 0.182(8) 1 d D U P B 2
H46C H -0.240522 0.676666 -0.000255 0.159 Uiso 0.182(8) 1 calc R . P B 2
H46D H -0.165358 0.723295 -0.001083 0.159 Uiso 0.182(8) 1 calc R . P B 2
C41A C -0.1873(19) 0.976(3) 0.1121(12) 0.109(10) Uani 0.182(8) 1 d D U P B 2
H41C H -0.239658 0.990412 0.113571 0.131 Uiso 0.182(8) 1 calc R . P B 2
H41D H -0.173231 0.955754 0.137476 0.131 Uiso 0.182(8) 1 calc R . P B 2
C43A C -0.249(2) 0.871(2) 0.0732(14) 0.135(10) Uani 0.182(8) 1 d D U P B 2
H43C H -0.287940 0.907677 0.067852 0.163 Uiso 0.182(8) 1 calc R . P B 2
H43D H -0.264284 0.841033 0.095714 0.163 Uiso 0.182(8) 1 calc R . P B 2
C44A C -0.243(3) 0.8173(17) 0.0390(11) 0.114(10) Uani 0.182(8) 1 d D U P B 2
H44C H -0.205592 0.836977 0.021078 0.136 Uiso 0.182(8) 1 calc R . P B 2
H44D H -0.290821 0.816696 0.025395 0.136 Uiso 0.182(8) 1 calc R . P B 2
C42A C -0.180(2) 0.912(2) 0.0830(14) 0.110(9) Uani 0.182(8) 1 d D U P B 2
H42C H -0.159671 0.932810 0.059127 0.132 Uiso 0.182(8) 1 calc R . P B 2
H42D H -0.144240 0.874963 0.092910 0.132 Uiso 0.182(8) 1 calc R . P B 2
C55A C -0.069(2) 0.7411(12) 0.2803(6) 0.070(9) Uani 0.399(13) 1 d D U P A 2
H55C H -0.034702 0.729537 0.301600 0.084 Uiso 0.399(13) 1 calc R . P A 2
H55D H -0.114750 0.761590 0.290982 0.084 Uiso 0.399(13) 1 calc R . P A 2
C56A C -0.0968(10) 0.6132(9) 0.2864(4) 0.063(6) Uani 0.399(13) 1 d D U P A 2
H56C H -0.126841 0.630673 0.308177 0.076 Uiso 0.399(13) 1 calc R . P A 2
H56D H -0.050413 0.590748 0.295796 0.076 Uiso 0.399(13) 1 calc R . P A 2
O8A O -0.0835(8) 0.6736(6) 0.2580(3) 0.047(4) Uani 0.399(13) 1 d D U P A 2
C8 C 0.0366(3) 0.6666(3) 0.15126(15) 0.0283(12) Uani 1 1 d . . . . .
C1 C -0.0803(3) 0.7111(3) 0.15190(16) 0.0321(13) Uani 1 1 d . . . . .
C13 C 0.0237(3) 0.7181(3) 0.12046(15) 0.0290(12) Uani 1 1 d . . . . .
C11 C 0.1475(3) 0.6954(3) 0.09911(16) 0.0340(13) Uani 1 1 d . . . . .
H11 H 0.186006 0.702726 0.081202 0.041 Uiso 1 1 calc R . . . .
C12 C 0.0804(3) 0.7338(3) 0.09324(15) 0.0325(13) Uani 1 1 d . . . . .
C20 C 0.0699(3) 0.7866(3) 0.05968(16) 0.0331(13) Uani 1 1 d . . . . .
C14 C 0.1201(3) 0.5771(3) 0.19073(16) 0.0305(13) Uani 1 1 d . . . . .
C2 C -0.1582(3) 0.7232(3) 0.16534(15) 0.0330(13) Uani 1 1 d . . . . .
C15 C 0.0875(3) 0.5874(3) 0.22737(17) 0.0355(14) Uani 1 1 d . . . . .
H15 H 0.056841 0.629629 0.231893 0.043 Uiso 1 1 calc R . . . .
C9 C 0.1056(3) 0.6294(3) 0.15774(15) 0.0268(12) Uani 1 1 d . . . . .
C19 C 0.1685(3) 0.5142(3) 0.18603(18) 0.0399(14) Uani 1 1 d . . . . .
H19 H 0.192033 0.506560 0.162181 0.048 Uiso 1 1 calc R . . . .
C17 C 0.1476(3) 0.4736(3) 0.2518(2) 0.0475(16) Uani 1 1 d . . . . .
H17 H 0.156381 0.439303 0.272028 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1817(3) 0.4635(3) 0.2161(2) 0.0462(16) Uani 1 1 d . . . . .
H18 H 0.213739 0.422137 0.212244 0.055 Uiso 1 1 calc R . . . .
C10 C 0.1604(3) 0.6464(3) 0.13039(16) 0.0352(14) Uani 1 1 d . . . . .
H10 H 0.207568 0.624284 0.133059 0.042 Uiso 1 1 calc R . . . .
C16 C 0.1006(3) 0.5351(3) 0.25706(18) 0.0440(15) Uani 1 1 d . . . . .
H16 H 0.077002 0.541837 0.280985 0.053 Uiso 1 1 calc R . . . .
C3 C -0.2033(3) 0.6642(4) 0.1773(2) 0.063(2) Uani 1 1 d . . . . .
H3 H -0.185615 0.614147 0.176385 0.075 Uiso 1 1 calc R . . . .
C25 C 0.1135(5) 0.7846(5) 0.0278(2) 0.093(3) Uani 1 1 d . . . . .
H25 H 0.150552 0.747116 0.026485 0.112 Uiso 1 1 calc R . . . .
C23 C 0.0525(4) 0.8863(5) -0.0039(2) 0.068(2) Uani 1 1 d . . . . .
H23 H 0.045456 0.917349 -0.025627 0.082 Uiso 1 1 calc R . . . .
C7 C -0.1858(3) 0.7965(4) 0.16593(19) 0.0541(17) Uani 1 1 d . . . . .
H7 H -0.155843 0.836985 0.157671 0.065 Uiso 1 1 calc R . . . .
C6 C -0.2583(4) 0.8103(5) 0.1789(2) 0.081(3) Uani 1 1 d . . . . .
H6 H -0.277074 0.859997 0.178705 0.097 Uiso 1 1 calc R . . . .
C4 C -0.2751(4) 0.6788(6) 0.1909(2) 0.079(2) Uani 1 1 d . . . . .
H4 H -0.304921 0.638551 0.199489 0.094 Uiso 1 1 calc R . . . .
C5 C -0.3023(4) 0.7519(6) 0.1917(2) 0.074(2) Uani 1 1 d . . . . .
H5 H -0.350425 0.761601 0.200975 0.089 Uiso 1 1 calc R . . . .
C21 C 0.0173(4) 0.8430(5) 0.0592(3) 0.095(3) Uani 1 1 d . . . . .
H21 H -0.013654 0.848853 0.080772 0.115 Uiso 1 1 calc R . . . .
C24 C 0.1070(5) 0.8344(5) -0.0029(2) 0.101(3) Uani 1 1 d . . . . .
H24 H 0.141213 0.831752 -0.023333 0.121 Uiso 1 1 calc R . . . .
C22 C 0.0076(4) 0.8926(6) 0.0276(3) 0.114(4) Uani 1 1 d . . . . .
H22 H -0.029689 0.929860 0.028332 0.137 Uiso 1 1 calc R . . . .
N2 N -0.0497(2) 0.7459(2) 0.12212(12) 0.0310(10) Uani 1 1 d . . . . .
N1 N -0.0319(2) 0.6623(2) 0.17053(12) 0.0293(10) Uani 1 1 d . . . . .
H1 H -0.042033 0.634207 0.190432 0.035 Uiso 1 1 calc R . . . .
C1S C 0.0594(6) 0.7961(7) 0.4069(4) 0.118(4) Uani 1 1 d . . . . .
C2S C 0.0641(8) 0.8380(7) 0.4435(4) 0.173(6) Uani 1 1 d . . . . .
H2SA H 0.033574 0.883231 0.441899 0.259 Uiso 1 1 calc GR . . . .
H2SB H 0.115303 0.852408 0.448220 0.259 Uiso 1 1 calc GR . . . .
H2SC H 0.046582 0.806168 0.464343 0.259 Uiso 1 1 calc GR . . . .
N1S N 0.0537(6) 0.7623(7) 0.3784(4) 0.149(4) Uani 1 1 d . . . . .


_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
C30 C29 1.388(8) . ?
C30 C31 1.389(8) . ?
C30 O7 1.369(7) . ?
C45Ab C46A 1.51(2) . ?
C40Ab C41A 1.46(2) . ?
C45Ab C44A 1.51(2) . ?
C43Ab C44A 1.50(2) . ?
C43Ab C42A 1.46(2) . ?
C41Ab C42A 1.51(2) . ?
C56Ab O8A 1.453(14) . ?
C55Ab O8A 1.430(17) . ?
C35 C36 1.416(10) . ?
C35 C34 1.410(10) . ?
C29 C28 1.383(8) . ?
C28 C27 1.386(8) . ?
C28 O3 1.389(7) . ?
C31 C26 1.398(8) . ?
C54 C55 1.499(13) . ?
C54 O7 1.432(7) . ?
C54 C55A 1.472(15) . ?
C57 C56 1.583(13) . ?
C57 O9 1.434(8) . ?
C57 C56A 1.487(16) . ?
C48 C49 1.486(8) . ?
C48 O3 1.422(7) . ?
C36 C37 1.375(9) . ?
C36 O10 1.341(8) . ?
C37 C32 1.372(10) . ?
C34 C33 1.391(10) . ?
C34 O6 1.380(8) . ?
C27 C26 1.380(8) . ?
C49 O4 1.407(7) . ?
C26 C38 1.516(9) . ?
C51 C50 1.488(10) . ?
C51 O5 1.368(8) . ?
C33 C32 1.409(11) . ?
C53 C52 1.508(10) . ?
C53 O6 1.426(8) . ?
C50 O4 1.400(8) . ?
C52 O5 1.401(8) . ?
C32 C47 1.539(10) . ?
C38 O1 1.350(9) . ?
C47 O2 1.424(10) . ?
C59 C58 1.498(10) . ?
C59 O10 1.401(7) . ?
C58 O9 1.394(9) . ?
O1 C39 1.436(8) . ?
C39 C40 1.503(14) . ?
C39 C40A 1.49(2) . ?
O2 C46A 1.45(2) . ?
C40A C41 1.462(15) . ?
C45A C46 1.498(13) . ?
C45A C44 1.534(16) . ?
C46A O2 1.411(12) . ?
C41A C42 1.515(16) . ?
C43A C44 1.481(15) . ?
C43A C42 1.488(15) . ?
C55A O8 1.398(13) . ?
C56A O8 1.380(12) . ?
C8 C13 1.407(7) . ?
C8 C9 1.408(7) . ?
C8 N1 1.391(6) . ?
C1 C2 1.478(7) . ?
C1 N2 1.309(6) . ?
C1 N1 1.370(6) . ?
C13 C12 1.404(7) . ?
C13 N2 1.396(6) . ?
C11 C12 1.386(7) . ?
C11 C10 1.391(7) . ?
C12 C20 1.487(8) . ?
C20 C25 1.344(8) . ?
C20 C21 1.360(9) . ?
C14 C15 1.397(7) . ?
C14 C9 1.478(7) . ?
C14 C19 1.405(7) . ?
C2 C3 1.369(8) . ?
C2 C7 1.371(8) . ?
C15 C16 1.388(8) . ?
C9 C10 1.388(7) . ?
C19 C18 1.380(8) . ?
C17 C18 1.379(9) . ?
C17 C16 1.374(8) . ?
C3 C4 1.385(9) . ?
C25 C24 1.372(10) . ?
C23 C24 1.330(10) . ?
C23 C22 1.350(10) . ?
C7 C6 1.388(9) . ?
C6 C5 1.360(11) . ?
C4 C5 1.365(11) . ?
C21 C22 1.397(10) . ?
C1S C2S 1.455(16) . ?
C1S N1S 1.148(14) . ?

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
C29 C30 C31 120.4(6) . . ?
O7 C30 C29 116.0(5) . . ?
O8Ab C55Ab C54 107.1(13) . . ?
O7 C30 C31 123.7(5) . . ?
O8Ab C56Ab C57 97.4(10) . . ?
C41Ab C40Ab C39 114(2) . . ?
C43Ab C44Ab C45A 114(2) . . ?
C34 C35 C36 121.2(7) . . ?
C28 C29 C30 119.9(6) . . ?
C29 C28 C27 120.4(6) . . ?
C43Ab C42Ab C41A 117(2) . . ?
C42Ab C43Ab C44A 115(2) . . ?
C46Ab C45Ab C44A 111(2) . . ?
C29 C28 O3 115.9(5) . . ?
C40Ab C41Ab C42A 117(2) . . ?
C27 C28 O3 123.8(6) . . ?
C55Ab O8Ab C56A 105.7(11) . . ?
C30 C31 C26 119.0(6) . . ?
O7 C54 C55 105.3(10) . . ?
O7 C54 C55A 114.4(17) . . ?
O9 C57 C56 109.9(7) . . ?
O9 C57 C56A 108.8(8) . . ?
O3 C48 C49 110.2(5) . . ?
C37 C36 C35 117.4(8) . . ?
O10 C36 C35 125.8(6) . . ?
O10 C36 C37 116.7(7) . . ?
C32 C37 C36 122.5(8) . . ?
C33 C34 C35 119.3(8) . . ?
O6 C34 C35 115.7(6) . . ?
O6 C34 C33 125.0(8) . . ?
C26 C27 C28 119.7(6) . . ?
O4 C49 C48 109.6(5) . . ?
C31 C26 C38 120.5(6) . . ?
C27 C26 C31 120.6(6) . . ?
C27 C26 C38 118.9(6) . . ?
O5 C51 C50 114.2(7) . . ?
C34 C33 C32 119.2(8) . . ?
O6 C53 C52 108.6(6) . . ?
O4 C50 C51 110.5(6) . . ?
O5 C52 C53 114.1(6) . . ?
C37 C32 C33 120.3(7) . . ?
C37 C32 C47 124.3(8) . . ?
C33 C32 C47 115.3(8) . . ?
O1 C38 C26 113.2(6) . . ?
O2 C47 C32 111.2(8) . . ?
O10 C59 C58 108.4(6) . . ?
O9 C58 C59 108.8(6) . . ?
C30 O7 C54 118.0(5) . . ?
C28 O3 C48 117.5(5) . . ?
C38 O1 C39 113.7(6) . . ?
C58 O9 C57 111.4(6) . . ?
C36 O10 C59 120.5(5) . . ?
C34 O6 C53 117.9(6) . . ?
C51 O5 C52 113.4(6) . . ?
C50 O4 C49 114.7(5) . . ?
O1 C39 C40 107.7(8) . . ?
O1 C39 C40A 121.7(16) . . ?
C47 O2 C46A 122(3) . . ?
O2 C46Ab C45A 113(2) . . ?
C46A O2 C47 115.8(8) . . ?
C41A C40A C39 109.0(10) . . ?
C46A C45A C44 106.8(10) . . ?
O2 C46A C45 114.7(10) . . ?
C40A C41A C42 117.0(10) . . ?
C44A C43A C42 113.9(10) . . ?
C43A C44A C45 111.6(11) . . ?
C43A C42A C41 110.4(9) . . ?
O8A C55A C54 116.0(10) . . ?
O8A C56A C57 110.0(9) . . ?
C56A O8A C55 116.1(12) . . ?
C13 C8 C9 123.9(5) . . ?
N1 C8 C13 104.4(4) . . ?
N1 C8 C9 131.7(5) . . ?
N2 C1 C2 124.6(5) . . ?
N2 C1 N1 113.1(4) . . ?
N1 C1 C2 122.2(5) . . ?
C12 C13 C8 120.5(5) . . ?
N2 C13 C8 110.2(4) . . ?
N2 C13 C12 129.3(5) . . ?
C12 C11 C10 123.5(5) . . ?
C13 C12 C20 123.1(5) . . ?
C11 C12 C13 115.5(5) . . ?
C11 C12 C20 121.4(5) . . ?
C25 C20 C12 122.8(5) . . ?
C25 C20 C21 114.0(6) . . ?
C21 C20 C12 123.1(5) . . ?
C15 C14 C9 122.5(5) . . ?
C15 C14 C19 117.4(5) . . ?
C19 C14 C9 120.1(5) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 C7 119.1(5) . . ?
C7 C2 C1 118.4(5) . . ?
C16 C15 C14 120.4(5) . . ?
C8 C9 C14 124.0(4) . . ?
C10 C9 C8 114.1(5) . . ?
C10 C9 C14 121.9(5) . . ?
C18 C19 C14 121.3(6) . . ?
C16 C17 C18 119.0(6) . . ?
C17 C18 C19 120.5(6) . . ?
C9 C10 C11 122.6(5) . . ?
C17 C16 C15 121.3(6) . . ?
C2 C3 C4 120.4(7) . . ?
C20 C25 C24 124.1(7) . . ?
C24 C23 C22 117.9(7) . . ?
C2 C7 C6 120.1(7) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C4 C3 120.5(7) . . ?
C6 C5 C4 119.3(6) . . ?
C20 C21 C22 123.0(7) . . ?
C23 C24 C25 120.9(7) . . ?
C23 C22 C21 119.9(8) . . ?
C1 N2 C13 105.1(4) . . ?
C1 N1 C8 107.2(4) . . ?
N1S C1S C2S 178.1(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
