# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_mo_2016062_0ma
_database_code_depnum_ccdc_archive 'CCDC 1522857'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-02-19
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.16 svn.r3264 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H12 O3, H2 O, 3(C17 H19 N O3), C2 H3 N'
_chemical_formula_sum            'C67 H74 N4 O13'
_chemical_formula_weight         1143.30
_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/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                   40.6077(14)
_cell_length_b                   8.7048(3)
_cell_length_c                   17.2621(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.184(2)
_cell_angle_gamma                90
_cell_volume                     6053.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8732
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.8255.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52344
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.654
_diffrn_reflns_theta_min         1.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                8359
_reflns_number_total             14030
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.069
_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)+(0.0652P)²+1.8185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1617
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C36(H36A,
 H36B), C35(H35A,H35B), C51(H51A,H51B), C50(H50A,H50B), C49(H49A,H49B),
 C65(H65A,H65B), C52(H52A,H52B), C53(H53A,H53B), C31(H31A,H31B), C15(H15A,H15B),
  C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C2(H2A), C8(H8), C10(H10), C11(H11), C4(H4), C6(H6), C14(H14),
 C13(H13), C43(H43), C41(H41), C40(H40), C39(H39), C38(H38), C47(H47), C46(H46),
  C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C63(H63), C64(H64),
 C26(H26), C24(H24), C23(H23), C22(H22), C21(H21), C30(H30), C29(H29)
2.c Tetrahedral OH refined with riding coordinates:
 O1(H1), O3(H3), O2(H2)
2.d Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 0.09207(4) 1.47963(18) 0.25164(10) 0.0239(4) Uani 1 1 d . . . . .
H1 H 0.0736 1.5246 0.2463 0.036 Uiso 1 1 calc R . . . .
O1S O 0.03500(4) 0.6263(2) 0.24625(11) 0.0260(4) Uani 1 1 d . . . . .
C7 C 0.14235(6) 0.9796(3) 0.24003(13) 0.0194(5) Uani 1 1 d . . . . .
H7 H 0.1628 1.0328 0.2515 0.023 Uiso 1 1 calc R . . . .
O3 O 0.25923(4) 0.4582(2) 0.28276(11) 0.0326(5) Uani 1 1 d . . . . .
H3 H 0.2547 0.3657 0.2726 0.049 Uiso 1 1 calc R . . . .
O2 O 0.02140(4) 1.05106(18) 0.18507(9) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.0222 0.9557 0.1780 0.032 Uiso 1 1 calc R . . . .
O8 O 0.66610(5) 0.2364(3) 0.83484(14) 0.0624(7) Uani 1 1 d . . . . .
O7 O 0.45058(4) 0.2323(2) 1.01335(10) 0.0325(4) Uani 1 1 d . . . . .
O9 O 0.69233(5) 0.4672(3) 0.86768(13) 0.0505(6) Uani 1 1 d . . . . .
O11 O 0.79799(4) 0.8937(2) 0.86321(10) 0.0329(4) Uani 1 1 d . . . . .
O12 O 0.76788(4) 1.0326(2) 0.94491(11) 0.0389(5) Uani 1 1 d . . . . .
O10 O 1.02169(4) 0.78636(19) 1.11543(9) 0.0234(4) Uani 1 1 d . . . . .
O5 O 0.47298(4) -0.0713(2) 0.36317(10) 0.0317(4) Uani 1 1 d . . . . .
O4 O 0.23952(4) 0.16414(19) 0.30346(10) 0.0259(4) Uani 1 1 d . . . . .
O6 O 0.49250(4) 0.0157(2) 0.25103(11) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.08736(6) 1.3261(3) 0.23789(13) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.11530(6) 1.2321(3) 0.24514(13) 0.0193(5) Uani 1 1 d . . . . .
H2A H 0.1367 1.2755 0.2594 0.023 Uiso 1 1 calc R . . . .
C1 C 0.11213(5) 1.0741(3) 0.23149(13) 0.0179(5) Uani 1 1 d . . . . .
C8 C 0.14424(6) 0.8273(3) 0.23350(13) 0.0196(5) Uani 1 1 d . . . . .
H8 H 0.1239 0.7738 0.2206 0.024 Uiso 1 1 calc R . . . .
C9 C 0.17458(5) 0.7344(3) 0.24426(13) 0.0192(5) Uani 1 1 d . . . . .
C10 C 0.20594(5) 0.7955(3) 0.27047(13) 0.0204(5) Uani 1 1 d . . . . .
H10 H 0.2082 0.9027 0.2802 0.025 Uiso 1 1 calc R . . . .
C11 C 0.23369(6) 0.7024(3) 0.28239(14) 0.0232(6) Uani 1 1 d . . . . .
H11 H 0.2547 0.7461 0.3002 0.028 Uiso 1 1 calc R . . . .
C12 C 0.23105(6) 0.5450(3) 0.26844(14) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.05596(6) 1.2638(3) 0.21825(13) 0.0191(5) Uani 1 1 d . . . . .
H4 H 0.0368 1.3276 0.2142 0.023 Uiso 1 1 calc R . . . .
C5 C 0.05289(5) 1.1070(3) 0.20456(12) 0.0167(5) Uani 1 1 d . . . . .
C6 C 0.08062(5) 1.0117(3) 0.21083(12) 0.0172(5) Uani 1 1 d . . . . .
H6 H 0.0781 0.9046 0.2011 0.021 Uiso 1 1 calc R . . . .
C14 C 0.17262(6) 0.5765(3) 0.22944(13) 0.0206(5) Uani 1 1 d . . . . .
H14 H 0.1517 0.5325 0.2107 0.025 Uiso 1 1 calc R . . . .
C13 C 0.20033(6) 0.4822(3) 0.24129(14) 0.0228(6) Uani 1 1 d . . . . .
H13 H 0.1983 0.3753 0.2309 0.027 Uiso 1 1 calc R . . . .
C48 C 0.69352(7) 0.3314(4) 0.8218(2) 0.0537(9) Uani 1 1 d . . . . .
H48A H 0.7146 0.2761 0.8370 0.064 Uiso 1 1 calc R . . . .
H48B H 0.6922 0.3585 0.7658 0.064 Uiso 1 1 calc R . . . .
C44 C 0.64578(6) 0.3277(3) 0.87329(16) 0.0345(7) Uani 1 1 d . . . . .
C43 C 0.61495(6) 0.2941(3) 0.89231(15) 0.0323(6) Uani 1 1 d . . . . .
H43 H 0.6047 0.1980 0.8789 0.039 Uiso 1 1 calc R . . . .
C42 C 0.59888(6) 0.4074(3) 0.93264(14) 0.0254(6) Uani 1 1 d . . . . .
C41 C 0.56544(6) 0.3864(3) 0.95332(14) 0.0255(6) Uani 1 1 d . . . . .
H41 H 0.5573 0.4652 0.9839 0.031 Uiso 1 1 calc R . . . .
C40 C 0.54490(6) 0.2683(3) 0.93395(14) 0.0267(6) Uani 1 1 d . . . . .
H40 H 0.5524 0.1870 0.9040 0.032 Uiso 1 1 calc R . . . .
C39 C 0.51185(6) 0.2585(3) 0.95633(14) 0.0264(6) Uani 1 1 d . . . . .
H39 H 0.5046 0.3392 0.9872 0.032 Uiso 1 1 calc R . . . .
C38 C 0.49088(6) 0.1435(3) 0.93645(15) 0.0282(6) Uani 1 1 d . . . . .
H38 H 0.4973 0.0629 0.9044 0.034 Uiso 1 1 calc R . . . .
C37 C 0.45778(6) 0.1394(3) 0.96357(14) 0.0259(6) Uani 1 1 d . . . . .
N2 N 0.43615(5) 0.0284(2) 0.93477(12) 0.0275(5) Uani 1 1 d . . . . .
C32 C 0.40252(6) 0.0262(3) 0.95724(16) 0.0310(6) Uani 1 1 d . . . . .
H32A H 0.4018 0.0879 1.0052 0.037 Uiso 1 1 calc R . . . .
H32B H 0.3962 -0.0806 0.9684 0.037 Uiso 1 1 calc R . . . .
C33 C 0.37838(7) 0.0915(4) 0.89172(17) 0.0405(7) Uani 1 1 d . . . . .
H33A H 0.3837 0.2010 0.8839 0.049 Uiso 1 1 calc R . . . .
H33B H 0.3556 0.0856 0.9061 0.049 Uiso 1 1 calc R . . . .
C34 C 0.38007(8) 0.0038(4) 0.81639(19) 0.0557(9) Uani 1 1 d . . . . .
H34A H 0.3660 0.0557 0.7731 0.067 Uiso 1 1 calc R . . . .
H34B H 0.3713 -0.1013 0.8215 0.067 Uiso 1 1 calc R . . . .
C36 C 0.43880(7) -0.0662(3) 0.86580(17) 0.0391(7) Uani 1 1 d . . . . .
H36A H 0.4328 -0.1737 0.8764 0.047 Uiso 1 1 calc R . . . .
H36B H 0.4620 -0.0649 0.8535 0.047 Uiso 1 1 calc R . . . .
C35 C 0.41590(8) -0.0051(4) 0.79726(18) 0.0546(9) Uani 1 1 d . . . . .
H35A H 0.4168 -0.0731 0.7516 0.066 Uiso 1 1 calc R . . . .
H35B H 0.4234 0.0985 0.7834 0.066 Uiso 1 1 calc R . . . .
C47 C 0.61535(6) 0.5453(3) 0.95233(15) 0.0305(6) Uani 1 1 d . . . . .
H47 H 0.6045 0.6209 0.9798 0.037 Uiso 1 1 calc R . . . .
C46 C 0.64713(6) 0.5768(3) 0.93330(16) 0.0357(7) Uani 1 1 d . . . . .
H46 H 0.6582 0.6707 0.9475 0.043 Uiso 1 1 calc R . . . .
C45 C 0.66138(6) 0.4654(3) 0.89325(15) 0.0338(7) Uani 1 1 d . . . . .
C51 C 1.08109(6) 0.5168(3) 0.92802(15) 0.0320(6) Uani 1 1 d . . . . .
H51A H 1.0982 0.5820 0.9085 0.038 Uiso 1 1 calc R . . . .
H51B H 1.0852 0.4090 0.9136 0.038 Uiso 1 1 calc R . . . .
C50 C 1.04685(6) 0.5664(3) 0.89050(15) 0.0292(6) Uani 1 1 d . . . . .
H50A H 1.0460 0.5635 0.8329 0.035 Uiso 1 1 calc R . . . .
H50B H 1.0299 0.4944 0.9057 0.035 Uiso 1 1 calc R . . . .
C49 C 1.03936(6) 0.7269(3) 0.91625(14) 0.0250(6) Uani 1 1 d . . . . .
H49A H 1.0555 0.7998 0.8982 0.030 Uiso 1 1 calc R . . . .
H49B H 1.0169 0.7573 0.8924 0.030 Uiso 1 1 calc R . . . .
N3 N 1.04126(5) 0.7340(2) 1.00205(11) 0.0220(5) Uani 1 1 d . . . . .
C54 C 1.01670(6) 0.7764(3) 1.04177(13) 0.0192(5) Uani 1 1 d . . . . .
C55 C 0.98344(6) 0.8093(3) 1.00106(13) 0.0214(5) Uani 1 1 d . . . . .
H55 H 0.9795 0.7992 0.9459 0.026 Uiso 1 1 calc R . . . .
C56 C 0.95861(6) 0.8532(3) 1.04062(13) 0.0203(5) Uani 1 1 d . . . . .
H56 H 0.9635 0.8655 1.0955 0.024 Uiso 1 1 calc R . . . .
C57 C 0.92506(6) 0.8832(3) 1.00593(14) 0.0213(5) Uani 1 1 d . . . . .
H57 H 0.9196 0.8714 0.9511 0.026 Uiso 1 1 calc R . . . .
C58 C 0.90134(6) 0.9274(3) 1.04870(14) 0.0219(5) Uani 1 1 d . . . . .
H58 H 0.9081 0.9402 1.1030 0.026 Uiso 1 1 calc R . . . .
C59 C 0.86639(6) 0.9581(3) 1.02191(13) 0.0201(5) Uani 1 1 d . . . . .
C60 C 0.85126(6) 0.9052(3) 0.94859(13) 0.0227(6) Uani 1 1 d . . . . .
H60 H 0.8634 0.8488 0.9145 0.027 Uiso 1 1 calc R . . . .
C61 C 0.81830(6) 0.9391(3) 0.92897(14) 0.0236(6) Uani 1 1 d . . . . .
C65 C 0.76607(6) 0.9595(3) 0.87007(15) 0.0303(6) Uani 1 1 d . . . . .
H65A H 0.7602 1.0357 0.8280 0.036 Uiso 1 1 calc R . . . .
H65B H 0.7489 0.8784 0.8655 0.036 Uiso 1 1 calc R . . . .
C62 C 0.80031(6) 1.0212(3) 0.97803(15) 0.0259(6) Uani 1 1 d . . . . .
C63 C 0.81424(6) 1.0723(3) 1.05005(15) 0.0281(6) Uani 1 1 d . . . . .
H63 H 0.8017 1.1276 1.0838 0.034 Uiso 1 1 calc R . . . .
C64 C 0.84761(6) 1.0386(3) 1.07070(14) 0.0252(6) Uani 1 1 d . . . . .
H64 H 0.8581 1.0719 1.1202 0.030 Uiso 1 1 calc R . . . .
C52 C 1.08354(6) 0.5309(3) 1.01707(15) 0.0291(6) Uani 1 1 d . . . . .
H52A H 1.0686 0.4548 1.0371 0.035 Uiso 1 1 calc R . . . .
H52B H 1.1065 0.5073 1.0404 0.035 Uiso 1 1 calc R . . . .
C53 C 1.07425(6) 0.6909(3) 1.04183(15) 0.0264(6) Uani 1 1 d . . . . .
H53A H 1.0740 0.6934 1.0991 0.032 Uiso 1 1 calc R . . . .
H53B H 1.0910 0.7657 1.0285 0.032 Uiso 1 1 calc R . . . .
C31 C 0.49985(6) -0.0861(3) 0.31684(16) 0.0343(7) Uani 1 1 d . . . . .
H31A H 0.5016 -0.1935 0.2988 0.041 Uiso 1 1 calc R . . . .
H31B H 0.5211 -0.0571 0.3478 0.041 Uiso 1 1 calc R . . . .
C27 C 0.44689(6) -0.0161(3) 0.31179(15) 0.0254(6) Uani 1 1 d . . . . .
C26 C 0.41417(6) -0.0069(3) 0.32265(15) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.4066 -0.0415 0.3695 0.031 Uiso 1 1 calc R . . . .
C25 C 0.39210(6) 0.0563(3) 0.26117(15) 0.0259(6) Uani 1 1 d . . . . .
C24 C 0.35668(6) 0.0732(3) 0.26587(15) 0.0290(6) Uani 1 1 d . . . . .
H24 H 0.3436 0.1049 0.2192 0.035 Uiso 1 1 calc R . . . .
C23 C 0.34016(6) 0.0499(3) 0.32735(15) 0.0280(6) Uani 1 1 d . . . . .
H23 H 0.3518 0.0108 0.3744 0.034 Uiso 1 1 calc R . . . .
C22 C 0.30537(6) 0.0824(3) 0.32399(15) 0.0275(6) Uani 1 1 d . . . . .
H22 H 0.2943 0.1134 0.2748 0.033 Uiso 1 1 calc R . . . .
C21 C 0.28702(6) 0.0738(3) 0.38270(15) 0.0288(6) Uani 1 1 d . . . . .
H21 H 0.2967 0.0391 0.4326 0.035 Uiso 1 1 calc R . . . .
C20 C 0.25159(6) 0.1184(3) 0.36982(14) 0.0232(5) Uani 1 1 d . . . . .
N1 N 0.23259(5) 0.1075(2) 0.42807(12) 0.0262(5) Uani 1 1 d . . . . .
C15 C 0.24399(7) 0.0688(3) 0.50991(15) 0.0343(7) Uani 1 1 d . . . . .
H15A H 0.2424 0.1606 0.5431 0.041 Uiso 1 1 calc R . . . .
H15B H 0.2675 0.0363 0.5150 0.041 Uiso 1 1 calc R . . . .
C16 C 0.22301(7) -0.0599(3) 0.53745(15) 0.0350(7) Uani 1 1 d . . . . .
H16A H 0.2300 -0.0798 0.5936 0.042 Uiso 1 1 calc R . . . .
H16B H 0.2267 -0.1550 0.5083 0.042 Uiso 1 1 calc R . . . .
C17 C 0.18622(6) -0.0195(3) 0.52541(15) 0.0344(7) Uani 1 1 d . . . . .
H17A H 0.1820 0.0668 0.5602 0.041 Uiso 1 1 calc R . . . .
H17B H 0.1731 -0.1089 0.5391 0.041 Uiso 1 1 calc R . . . .
C18 C 0.17553(6) 0.0257(3) 0.44074(15) 0.0307(6) Uani 1 1 d . . . . .
H18A H 0.1522 0.0613 0.4350 0.037 Uiso 1 1 calc R . . . .
H18B H 0.1768 -0.0653 0.4068 0.037 Uiso 1 1 calc R . . . .
C19 C 0.19752(6) 0.1527(3) 0.41479(15) 0.0281(6) Uani 1 1 d . . . . .
H19A H 0.1911 0.1743 0.3586 0.034 Uiso 1 1 calc R . . . .
H19B H 0.1942 0.2478 0.4443 0.034 Uiso 1 1 calc R . . . .
C30 C 0.40439(7) 0.1080(3) 0.19366(15) 0.0299(6) Uani 1 1 d . . . . .
H30 H 0.3893 0.1502 0.1527 0.036 Uiso 1 1 calc R . . . .
C29 C 0.43799(7) 0.0998(3) 0.18429(15) 0.0313(6) Uani 1 1 d . . . . .
H29 H 0.4462 0.1364 0.1385 0.038 Uiso 1 1 calc R . . . .
C28 C 0.45850(6) 0.0361(3) 0.24475(15) 0.0269(6) Uani 1 1 d . . . . .
C1S C 0.29838(10) 0.8703(5) 0.9616(2) 0.0765(12) Uani 1 1 d . . . . .
H1SA H 0.3190 0.8126 0.9595 0.115 Uiso 1 1 calc GR . . . .
H1SB H 0.2904 0.9101 0.9096 0.115 Uiso 1 1 calc GR . . . .
H1SC H 0.2815 0.8024 0.9792 0.115 Uiso 1 1 calc GR . . . .
C2S C 0.30455(9) 0.9954(5) 1.0150(2) 0.0647(11) Uani 1 1 d . . . . .
N1S N 0.30980(10) 1.0917(5) 1.0604(2) 0.1051(14) Uani 1 1 d . . . . .
H1SD H 0.0178(7) 0.602(3) 0.2657(16) 0.038(8) Uiso 1 1 d . . . . .
H1SE H 0.0297(8) 0.675(4) 0.200(2) 0.076(12) Uiso 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
O1 H1 0.8400 . ?
O1 C3 1.367(3) . ?
O1S H1SD 0.84(3) . ?
O1S H1SE 0.91(4) . ?
C7 H7 0.9500 . ?
C7 C1 1.470(3) . ?
C7 C8 1.333(3) . ?
O3 H3 0.8400 . ?
O3 C12 1.367(3) . ?
O2 H2 0.8400 . ?
O2 C5 1.370(3) . ?
O8 C48 1.427(4) . ?
O8 C44 1.375(3) . ?
O7 C37 1.241(3) . ?
O9 C48 1.427(4) . ?
O9 C45 1.383(3) . ?
O11 C61 1.375(3) . ?
O11 C65 1.435(3) . ?
O12 C65 1.434(3) . ?
O12 C62 1.372(3) . ?
O10 C54 1.265(3) . ?
O5 C31 1.437(3) . ?
O5 C27 1.380(3) . ?
O4 C20 1.253(3) . ?
O6 C31 1.442(3) . ?
O6 C28 1.383(3) . ?
C3 C2 1.392(3) . ?
C3 C4 1.388(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.399(3) . ?
C1 C6 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.466(3) . ?
C9 C10 1.402(3) . ?
C9 C14 1.398(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 C13 1.389(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C44 C43 1.365(3) . ?
C44 C45 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.413(3) . ?
C42 C41 1.458(3) . ?
C42 C47 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.339(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.445(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.331(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.478(3) . ?
C37 N2 1.357(3) . ?
N2 C32 1.466(3) . ?
N2 C36 1.463(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.512(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.517(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.534(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.507(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C47 H47 0.9500 . ?
C47 C46 1.398(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.362(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C50 1.521(4) . ?
C51 C52 1.533(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.509(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 N3 1.475(3) . ?
N3 C54 1.331(3) . ?
N3 C53 1.475(3) . ?
C54 C55 1.470(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.342(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.442(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.341(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.461(3) . ?
C59 C60 1.413(3) . ?
C59 C64 1.394(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.371(3) . ?
C61 C62 1.385(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C62 C63 1.374(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.388(3) . ?
C64 H64 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.518(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C27 C26 1.367(3) . ?
C27 C28 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.412(4) . ?
C25 C24 1.458(3) . ?
C25 C30 1.398(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.340(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.435(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.333(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.480(3) . ?
C20 N1 1.345(3) . ?
N1 C15 1.470(3) . ?
N1 C19 1.467(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.519(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.523(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.523(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.396(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.368(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.427(5) . ?
C2S N1S 1.149(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
C3 O1 H1 109.5 . . ?
H1SD O1S H1SE 111(3) . . ?
C1 C7 H7 116.4 . . ?
C8 C7 H7 116.4 . . ?
C8 C7 C1 127.2(2) . . ?
C12 O3 H3 109.5 . . ?
C5 O2 H2 109.5 . . ?
C44 O8 C48 105.6(2) . . ?
C45 O9 C48 105.2(2) . . ?
C61 O11 C65 105.78(18) . . ?
C62 O12 C65 106.37(18) . . ?
C27 O5 C31 104.42(19) . . ?
C28 O6 C31 104.28(18) . . ?
O1 C3 C2 117.7(2) . . ?
O1 C3 C4 121.9(2) . . ?
C4 C3 C2 120.4(2) . . ?
C3 C2 H2A 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C1 C2 H2A 119.8 . . ?
C2 C1 C7 118.4(2) . . ?
C6 C1 C7 122.4(2) . . ?
C6 C1 C2 119.2(2) . . ?
C7 C8 H8 116.8 . . ?
C7 C8 C9 126.5(2) . . ?
C9 C8 H8 116.8 . . ?
C10 C9 C8 123.1(2) . . ?
C14 C9 C8 119.4(2) . . ?
C14 C9 C10 117.4(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
O3 C12 C11 117.9(2) . . ?
O3 C12 C13 122.7(2) . . ?
C13 C12 C11 119.4(2) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C5 C4 H4 120.5 . . ?
O2 C5 C4 116.9(2) . . ?
O2 C5 C6 121.9(2) . . ?
C4 C5 C6 121.2(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 H6 120.2 . . ?
C9 C14 H14 119.1 . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.1 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 H13 120.2 . . ?
O8 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
O9 C48 O8 108.1(2) . . ?
O9 C48 H48A 110.1 . . ?
O9 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O8 C44 C45 109.8(2) . . ?
C43 C44 O8 128.0(3) . . ?
C43 C44 C45 122.2(2) . . ?
C44 C43 H43 121.2 . . ?
C44 C43 C42 117.5(2) . . ?
C42 C43 H43 121.2 . . ?
C43 C42 C41 122.3(2) . . ?
C47 C42 C43 118.9(2) . . ?
C47 C42 C41 118.7(2) . . ?
C42 C41 H41 116.4 . . ?
C40 C41 C42 127.2(2) . . ?
C40 C41 H41 116.4 . . ?
C41 C40 H40 118.3 . . ?
C41 C40 C39 123.3(2) . . ?
C39 C40 H40 118.3 . . ?
C40 C39 H39 117.9 . . ?
C38 C39 C40 124.2(2) . . ?
C38 C39 H39 117.9 . . ?
C39 C38 H38 119.5 . . ?
C39 C38 C37 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
O7 C37 C38 120.4(2) . . ?
O7 C37 N2 121.3(2) . . ?
N2 C37 C38 118.3(2) . . ?
C37 N2 C32 119.6(2) . . ?
C37 N2 C36 126.1(2) . . ?
C36 N2 C32 111.9(2) . . ?
N2 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
N2 C32 C33 109.6(2) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 C34 110.9(2) . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 C35 110.9(3) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
N2 C36 H36A 109.7 . . ?
N2 C36 H36B 109.7 . . ?
N2 C36 C35 109.8(2) . . ?
H36A C36 H36B 108.2 . . ?
C35 C36 H36A 109.7 . . ?
C35 C36 H36B 109.7 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 C34 111.0(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C42 C47 H47 118.7 . . ?
C42 C47 C46 122.7(2) . . ?
C46 C47 H47 118.7 . . ?
C47 C46 H46 121.9 . . ?
C45 C46 C47 116.3(3) . . ?
C45 C46 H46 121.9 . . ?
C44 C45 O9 109.7(2) . . ?
C46 C45 O9 127.9(3) . . ?
C46 C45 C44 122.3(2) . . ?
H51A C51 H51B 108.1 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
C50 C51 C52 110.2(2) . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C51 C50 H50A 109.6 . . ?
C51 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
C49 C50 C51 110.2(2) . . ?
C49 C50 H50A 109.6 . . ?
C49 C50 H50B 109.6 . . ?
C50 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N3 C49 C50 110.3(2) . . ?
N3 C49 H49A 109.6 . . ?
N3 C49 H49B 109.6 . . ?
C49 N3 C53 112.77(18) . . ?
C54 N3 C49 125.48(19) . . ?
C54 N3 C53 121.7(2) . . ?
O10 C54 N3 120.0(2) . . ?
O10 C54 C55 119.3(2) . . ?
N3 C54 C55 120.7(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.0(2) . . ?
C56 C55 H55 119.5 . . ?
C55 C56 H56 117.6 . . ?
C55 C56 C57 124.8(2) . . ?
C57 C56 H56 117.6 . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 122.0(2) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 116.1 . . ?
C57 C58 C59 127.9(2) . . ?
C59 C58 H58 116.1 . . ?
C60 C59 C58 121.3(2) . . ?
C64 C59 C58 118.9(2) . . ?
C64 C59 C60 119.7(2) . . ?
C59 C60 H60 121.5 . . ?
C61 C60 C59 116.9(2) . . ?
C61 C60 H60 121.5 . . ?
O11 C61 C62 110.2(2) . . ?
C60 C61 O11 127.5(2) . . ?
C60 C61 C62 122.2(2) . . ?
O11 C65 H65A 110.1 . . ?
O11 C65 H65B 110.1 . . ?
O12 C65 O11 107.83(19) . . ?
O12 C65 H65A 110.1 . . ?
O12 C65 H65B 110.1 . . ?
H65A C65 H65B 108.5 . . ?
O12 C62 C61 109.6(2) . . ?
O12 C62 C63 128.2(2) . . ?
C63 C62 C61 122.1(2) . . ?
C62 C63 H63 121.9 . . ?
C62 C63 C64 116.3(2) . . ?
C64 C63 H63 121.9 . . ?
C59 C64 H64 118.6 . . ?
C63 C64 C59 122.8(2) . . ?
C63 C64 H64 118.6 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 C51 111.6(2) . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
N3 C53 C52 110.2(2) . . ?
N3 C53 H53A 109.6 . . ?
N3 C53 H53B 109.6 . . ?
C52 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
H53A C53 H53B 108.1 . . ?
O5 C31 O6 106.64(19) . . ?
O5 C31 H31A 110.4 . . ?
O5 C31 H31B 110.4 . . ?
O6 C31 H31A 110.4 . . ?
O6 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C26 C27 O5 127.8(2) . . ?
C26 C27 C28 122.4(2) . . ?
C28 C27 O5 109.7(2) . . ?
C27 C26 H26 121.4 . . ?
C27 C26 C25 117.1(2) . . ?
C25 C26 H26 121.4 . . ?
C26 C25 C24 122.4(2) . . ?
C30 C25 C26 119.5(2) . . ?
C30 C25 C24 118.1(2) . . ?
C25 C24 H24 115.7 . . ?
C23 C24 C25 128.6(2) . . ?
C23 C24 H24 115.7 . . ?
C24 C23 H23 119.1 . . ?
C24 C23 C22 121.7(2) . . ?
C22 C23 H23 119.1 . . ?
C23 C22 H22 116.6 . . ?
C21 C22 C23 126.8(3) . . ?
C21 C22 H22 116.6 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
O4 C20 C21 118.8(2) . . ?
O4 C20 N1 120.7(2) . . ?
N1 C20 C21 120.5(2) . . ?
C20 N1 C15 126.4(2) . . ?
C20 N1 C19 120.0(2) . . ?
C19 N1 C15 113.24(19) . . ?
N1 C15 H15A 109.6 . . ?
N1 C15 H15B 109.6 . . ?
N1 C15 C16 110.4(2) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C15 C16 C17 111.4(2) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C16 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C16 C17 C18 110.3(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C17 C18 C19 111.2(2) . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N1 C19 C18 110.6(2) . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.4(2) . . ?
C29 C30 H30 118.8 . . ?
C30 C29 H29 121.9 . . ?
C28 C29 C30 116.3(2) . . ?
C28 C29 H29 121.9 . . ?
C27 C28 O6 109.6(2) . . ?
C29 C28 O6 128.2(2) . . ?
C29 C28 C27 122.2(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
N1S C2S C1S 177.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C2 C1 -179.7(2) . . . . ?
O1 C3 C4 C5 179.6(2) . . . . ?
C7 C1 C6 C5 179.2(2) . . . . ?
C7 C8 C9 C10 6.2(4) . . . . ?
C7 C8 C9 C14 -175.1(2) . . . . ?
O3 C12 C13 C14 178.7(2) . . . . ?
O2 C5 C6 C1 -179.46(19) . . . . ?
O8 C44 C43 C42 179.6(3) . . . . ?
O8 C44 C45 O9 0.4(3) . . . . ?
O8 C44 C45 C46 -178.7(3) . . . . ?
O7 C37 N2 C32 5.6(4) . . . . ?
O7 C37 N2 C36 166.7(3) . . . . ?
O11 C61 C62 O12 -0.6(3) . . . . ?
O11 C61 C62 C63 176.1(2) . . . . ?
O12 C62 C63 C64 176.9(2) . . . . ?
O10 C54 C55 C56 1.7(3) . . . . ?
O5 C27 C26 C25 179.2(2) . . . . ?
O5 C27 C28 O6 0.1(3) . . . . ?
O5 C27 C28 C29 -178.8(2) . . . . ?
O4 C20 N1 C15 -174.3(2) . . . . ?
O4 C20 N1 C19 -1.4(4) . . . . ?
C3 C2 C1 C7 -179.9(2) . . . . ?
C3 C2 C1 C6 -0.2(3) . . . . ?
C3 C4 C5 O2 -179.75(18) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C2 C1 C6 C5 -0.4(3) . . . . ?
C1 C7 C8 C9 -178.3(2) . . . . ?
C8 C7 C1 C2 176.3(2) . . . . ?
C8 C7 C1 C6 -3.3(4) . . . . ?
C8 C9 C10 C11 177.7(2) . . . . ?
C8 C9 C14 C13 -177.7(2) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C14 C13 C12 -0.1(3) . . . . ?
C10 C9 C14 C13 1.1(3) . . . . ?
C10 C11 C12 O3 -178.7(2) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C4 C3 C2 C1 1.0(3) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C14 C9 C10 C11 -1.1(3) . . . . ?
C48 O8 C44 C43 173.4(3) . . . . ?
C48 O8 C44 C45 -7.9(3) . . . . ?
C48 O9 C45 C44 7.3(3) . . . . ?
C48 O9 C45 C46 -173.7(3) . . . . ?
C44 O8 C48 O9 12.4(3) . . . . ?
C44 C43 C42 C41 177.6(2) . . . . ?
C44 C43 C42 C47 -1.3(4) . . . . ?
C43 C44 C45 O9 179.2(3) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C43 C42 C41 C40 -4.8(4) . . . . ?
C43 C42 C47 C46 0.4(4) . . . . ?
C42 C41 C40 C39 -179.1(2) . . . . ?
C42 C47 C46 C45 0.7(4) . . . . ?
C41 C42 C47 C46 -178.5(2) . . . . ?
C41 C40 C39 C38 178.8(3) . . . . ?
C40 C39 C38 C37 178.2(2) . . . . ?
C39 C38 C37 O7 -9.3(4) . . . . ?
C39 C38 C37 N2 173.1(2) . . . . ?
C38 C37 N2 C32 -176.7(2) . . . . ?
C38 C37 N2 C36 -15.7(4) . . . . ?
C37 N2 C32 C33 102.0(3) . . . . ?
C37 N2 C36 C35 -100.9(3) . . . . ?
N2 C32 C33 C34 56.7(3) . . . . ?
N2 C36 C35 C34 -55.8(3) . . . . ?
C32 N2 C36 C35 61.4(3) . . . . ?
C32 C33 C34 C35 -52.7(4) . . . . ?
C33 C34 C35 C36 52.3(4) . . . . ?
C36 N2 C32 C33 -61.6(3) . . . . ?
C47 C42 C41 C40 174.2(3) . . . . ?
C47 C46 C45 O9 -179.9(3) . . . . ?
C47 C46 C45 C44 -1.0(4) . . . . ?
C45 O9 C48 O8 -12.1(3) . . . . ?
C45 C44 C43 C42 1.1(4) . . . . ?
C51 C50 C49 N3 -58.1(3) . . . . ?
C51 C52 C53 N3 53.8(3) . . . . ?
C50 C51 C52 C53 -53.9(3) . . . . ?
C50 C49 N3 C54 -121.5(2) . . . . ?
C50 C49 N3 C53 59.6(3) . . . . ?
C49 N3 C54 O10 -176.1(2) . . . . ?
C49 N3 C54 C55 5.1(4) . . . . ?
C49 N3 C53 C52 -57.0(3) . . . . ?
N3 C54 C55 C56 -179.5(2) . . . . ?
C54 N3 C53 C52 124.0(2) . . . . ?
C54 C55 C56 C57 -178.0(2) . . . . ?
C55 C56 C57 C58 -179.8(2) . . . . ?
C56 C57 C58 C59 -178.5(2) . . . . ?
C57 C58 C59 C60 17.1(4) . . . . ?
C57 C58 C59 C64 -164.2(2) . . . . ?
C58 C59 C60 C61 179.6(2) . . . . ?
C58 C59 C64 C63 -179.8(2) . . . . ?
C59 C60 C61 O11 -176.4(2) . . . . ?
C59 C60 C61 C62 0.0(4) . . . . ?
C60 C59 C64 C63 -1.0(4) . . . . ?
C60 C61 C62 O12 -177.6(2) . . . . ?
C60 C61 C62 C63 -0.9(4) . . . . ?
C61 O11 C65 O12 -5.0(3) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C65 O11 C61 C60 -179.7(2) . . . . ?
C65 O11 C61 C62 3.5(3) . . . . ?
C65 O12 C62 C61 -2.6(3) . . . . ?
C65 O12 C62 C63 -179.1(3) . . . . ?
C62 O12 C65 O11 4.7(3) . . . . ?
C62 C63 C64 C59 0.2(4) . . . . ?
C64 C59 C60 C61 0.9(3) . . . . ?
C52 C51 C50 C49 55.5(3) . . . . ?
C53 N3 C54 O10 2.7(3) . . . . ?
C53 N3 C54 C55 -176.0(2) . . . . ?
C31 O5 C27 C26 167.7(3) . . . . ?
C31 O5 C27 C28 -14.1(3) . . . . ?
C31 O6 C28 C27 13.9(3) . . . . ?
C31 O6 C28 C29 -167.4(3) . . . . ?
C27 O5 C31 O6 22.4(3) . . . . ?
C27 C26 C25 C24 -179.6(2) . . . . ?
C27 C26 C25 C30 -0.9(4) . . . . ?
C26 C27 C28 O6 178.4(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C25 C24 C23 7.6(4) . . . . ?
C26 C25 C30 C29 -0.1(4) . . . . ?
C25 C24 C23 C22 175.4(2) . . . . ?
C25 C30 C29 C28 0.8(4) . . . . ?
C24 C25 C30 C29 178.6(2) . . . . ?
C24 C23 C22 C21 -175.0(3) . . . . ?
C23 C22 C21 C20 177.3(2) . . . . ?
C22 C21 C20 O4 -0.2(4) . . . . ?
C22 C21 C20 N1 178.7(2) . . . . ?
C21 C20 N1 C15 6.7(4) . . . . ?
C21 C20 N1 C19 179.7(2) . . . . ?
C20 N1 C15 C16 -129.1(3) . . . . ?
C20 N1 C19 C18 128.7(2) . . . . ?
N1 C15 C16 C17 -55.3(3) . . . . ?
C15 N1 C19 C18 -57.5(3) . . . . ?
C15 C16 C17 C18 53.9(3) . . . . ?
C16 C17 C18 C19 -53.6(3) . . . . ?
C17 C18 C19 N1 54.9(3) . . . . ?
C19 N1 C15 C16 57.6(3) . . . . ?
C30 C25 C24 C23 -171.1(3) . . . . ?
C30 C29 C28 O6 -179.2(2) . . . . ?
C30 C29 C28 C27 -0.6(4) . . . . ?
C28 O6 C31 O5 -22.4(3) . . . . ?
C28 C27 C26 C25 1.2(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_2015520_0m
_database_code_depnum_ccdc_archive 'CCDC 1522854'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H55 N3 O10'
_chemical_formula_weight         857.97

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   58.8257(10)
_cell_length_b                   8.88310(10)
_cell_length_c                   17.2873(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3180(10)
_cell_angle_gamma                90.00
_cell_volume                     8887.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    7024
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      23.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3648
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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 APXII-CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30628
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.70
_diffrn_reflns_theta_max         24.49
_reflns_number_total             7295
_reflns_number_gt                5367
_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)+(0.0525P)²+8.6231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7295
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O 0.39060(2) 0.75985(17) 0.68214(9) 0.0340(4) Uani 1 1 d . . .
O4 O 0.24102(2) 1.05689(16) 0.39381(9) 0.0309(4) Uani 1 1 d . . .
O6 O 0.41292(3) 0.69413(17) 0.59016(10) 0.0373(4) Uani 1 1 d . . .
O8 O -0.03310(3) 0.5078(2) 0.00066(12) 0.0559(5) Uani 1 1 d . . .
O9 O -0.06017(3) 0.49153(19) 0.08214(11) 0.0468(5) Uani 1 1 d . . .
O7 O 0.07832(3) -0.28510(18) 0.14582(10) 0.0403(4) Uani 1 1 d . . .
O3 O 0.07629(3) 1.42123(17) 0.19595(10) 0.0399(4) Uani 1 1 d . . .
H3 H 0.0800 1.5097 0.2035 0.060 Uiso 1 1 calc R . .
O2 O 0.23904(2) 0.80020(17) 0.31739(10) 0.0384(4) Uani 1 1 d . . .
H2' H 0.2391 0.8901 0.3282 0.058 Uiso 1 1 calc R . .
O1 O 0.18801(2) 0.39828(16) 0.22689(9) 0.0316(4) Uani 1 1 d . . .
H1 H 0.2004 0.3532 0.2326 0.047 Uiso 1 1 calc R . .
O1S O 0.22658(3) 0.2432(2) 0.27073(12) 0.0380(4) Uani 1 1 d . . .
C17 C 0.18744(5) 1.0058(3) 0.56521(15) 0.0470(7) Uani 1 1 d . . .
H17A H 0.1811 1.0983 0.5823 0.056 Uiso 1 1 calc R . .
H17B H 0.1777 0.9232 0.5761 0.056 Uiso 1 1 calc R . .
C18 C 0.21176(5) 0.9829(3) 0.61040(14) 0.0435(6) Uani 1 1 d . . .
H18A H 0.2116 0.9855 0.6664 0.052 Uiso 1 1 calc R . .
H18B H 0.2174 0.8850 0.5978 0.052 Uiso 1 1 calc R . .
C19 C 0.22773(4) 1.1042(3) 0.58990(13) 0.0376(6) Uani 1 1 d . . .
H19A H 0.2229 1.2014 0.6070 0.045 Uiso 1 1 calc R . .
H19B H 0.2434 1.0850 0.6170 0.045 Uiso 1 1 calc R . .
N1 N 0.22717(3) 1.1067(2) 0.50456(10) 0.0299(4) Uani 1 1 d . . .
C20 C 0.24402(4) 1.0584(2) 0.46838(13) 0.0275(5) Uani 1 1 d . . .
C21 C 0.26619(4) 1.0075(2) 0.51352(13) 0.0312(5) Uani 1 1 d . . .
H21 H 0.2681 1.0034 0.5681 0.037 Uiso 1 1 calc R . .
C22 C 0.28363(4) 0.9670(2) 0.47851(13) 0.0298(5) Uani 1 1 d . . .
H22 H 0.2810 0.9708 0.4239 0.036 Uiso 1 1 calc R . .
C23 C 0.30617(4) 0.9181(2) 0.51667(13) 0.0304(5) Uani 1 1 d . . .
H23 H 0.3094 0.9129 0.5713 0.036 Uiso 1 1 calc R . .
C24 C 0.32269(4) 0.8798(2) 0.47632(13) 0.0304(5) Uani 1 1 d . . .
H24 H 0.3186 0.8864 0.4219 0.036 Uiso 1 1 calc R . .
C25 C 0.34621(4) 0.8293(2) 0.50567(12) 0.0272(5) Uani 1 1 d . . .
C26 C 0.35554(4) 0.8228(2) 0.58673(12) 0.0270(5) Uani 1 1 d . . .
H26 H 0.3467 0.8482 0.6245 0.032 Uiso 1 1 calc R . .
C27 C 0.37790(4) 0.7781(2) 0.60739(13) 0.0270(5) Uani 1 1 d . . .
C31 C 0.41385(4) 0.7340(3) 0.67142(14) 0.0385(6) Uani 1 1 d . . .
H31A H 0.4207 0.6530 0.7054 0.046 Uiso 1 1 calc R . .
H31B H 0.4231 0.8240 0.6842 0.046 Uiso 1 1 calc R . .
C16 C 0.18747(4) 1.0135(3) 0.47755(15) 0.0398(6) Uani 1 1 d . . .
H16A H 0.1720 1.0345 0.4496 0.048 Uiso 1 1 calc R . .
H16B H 0.1923 0.9173 0.4594 0.048 Uiso 1 1 calc R . .
C15 C 0.20385(4) 1.1364(2) 0.46031(14) 0.0330(5) Uani 1 1 d . . .
H15A H 0.2042 1.1388 0.4044 0.040 Uiso 1 1 calc R . .
H15B H 0.1985 1.2335 0.4754 0.040 Uiso 1 1 calc R . .
C30 C 0.35996(4) 0.7871(2) 0.45148(14) 0.0343(6) Uani 1 1 d . . .
H30 H 0.3536 0.7898 0.3982 0.041 Uiso 1 1 calc R . .
C29 C 0.38282(4) 0.7411(3) 0.47374(14) 0.0353(6) Uani 1 1 d . . .
H29 H 0.3918 0.7135 0.4369 0.042 Uiso 1 1 calc R . .
C28 C 0.39138(4) 0.7386(2) 0.55270(13) 0.0294(5) Uani 1 1 d . . .
N1S N 0.02973(5) 0.7478(4) 0.29877(19) 0.0781(8) Uani 1 1 d . . .
C2S C 0.02693(5) 0.6619(4) 0.2482(2) 0.0620(8) Uani 1 1 d . . .
C1S C 0.02314(5) 0.5550(4) 0.1838(2) 0.0715(9) Uani 1 1 d . . .
H1S1 H 0.0207 0.4566 0.2038 0.107 Uiso 1 1 calc R . .
H1S2 H 0.0364 0.5531 0.1587 0.107 Uiso 1 1 calc R . .
H1S3 H 0.0098 0.5846 0.1464 0.107 Uiso 1 1 calc R . .
C34 C 0.13648(4) -0.2736(3) -0.03046(15) 0.0421(6) Uani 1 1 d . . .
H34A H 0.1316 -0.3600 -0.0637 0.051 Uiso 1 1 calc R . .
H34B H 0.1518 -0.2445 -0.0379 0.051 Uiso 1 1 calc R . .
C33 C 0.13674(4) -0.3130(3) 0.05450(14) 0.0406(6) Uani 1 1 d . . .
H33A H 0.1423 -0.2274 0.0873 0.049 Uiso 1 1 calc R . .
H33B H 0.1473 -0.3962 0.0695 0.049 Uiso 1 1 calc R . .
C32 C 0.11301(4) -0.3560(3) 0.06836(16) 0.0452(7) Uani 1 1 d . . .
H32A H 0.1082 -0.4482 0.0401 0.054 Uiso 1 1 calc R . .
H32B H 0.1136 -0.3749 0.1240 0.054 Uiso 1 1 calc R . .
N2 N 0.09601(3) -0.2373(2) 0.04236(11) 0.0350(5) Uani 1 1 d . . .
C37 C 0.07916(4) -0.2125(2) 0.08454(14) 0.0314(5) Uani 1 1 d . . .
C38 C 0.06191(4) -0.0933(3) 0.05954(14) 0.0356(6) Uani 1 1 d . . .
H38 H 0.0634 -0.0326 0.0169 0.043 Uiso 1 1 calc R . .
C39 C 0.04433(4) -0.0711(3) 0.09664(14) 0.0347(6) Uani 1 1 d . . .
H39 H 0.0432 -0.1360 0.1381 0.042 Uiso 1 1 calc R . .
C40 C 0.02679(4) 0.0426(3) 0.07953(14) 0.0364(6) Uani 1 1 d . . .
H40 H 0.0275 0.1091 0.0385 0.044 Uiso 1 1 calc R . .
C41 C 0.00959(4) 0.0574(3) 0.11957(14) 0.0393(6) Uani 1 1 d . . .
H41 H 0.0092 -0.0138 0.1587 0.047 Uiso 1 1 calc R . .
C42 C -0.00883(4) 0.1704(3) 0.11042(14) 0.0355(6) Uani 1 1 d . . .
C43 C -0.01031(4) 0.2865(3) 0.05424(14) 0.0366(6) Uani 1 1 d . . .
H43 H 0.0004 0.2944 0.0208 0.044 Uiso 1 1 calc R . .
C44 C -0.02800(4) 0.3868(3) 0.05078(14) 0.0347(6) Uani 1 1 d . . .
C48 C -0.05282(4) 0.5790(3) 0.02147(17) 0.0478(7) Uani 1 1 d . . .
H48A H -0.0651 0.5849 -0.0240 0.057 Uiso 1 1 calc R . .
H48B H -0.0489 0.6804 0.0402 0.057 Uiso 1 1 calc R . .
C45 C -0.04396(4) 0.3784(3) 0.09982(15) 0.0364(6) Uani 1 1 d . . .
C47 C -0.02517(4) 0.1639(3) 0.15885(15) 0.0464(7) Uani 1 1 d . . .
H47 H -0.0242 0.0864 0.1954 0.056 Uiso 1 1 calc R . .
C46 C -0.04299(4) 0.2683(3) 0.15519(15) 0.0479(7) Uani 1 1 d . . .
H46 H -0.0537 0.2632 0.1888 0.057 Uiso 1 1 calc R . .
C35 C 0.11983(4) -0.1447(3) -0.05205(16) 0.0447(6) Uani 1 1 d . . .
H35A H 0.1192 -0.1187 -0.1069 0.054 Uiso 1 1 calc R . .
H35B H 0.1253 -0.0573 -0.0205 0.054 Uiso 1 1 calc R . .
C36 C 0.09589(4) -0.1857(3) -0.03867(14) 0.0413(6) Uani 1 1 d . . .
H36A H 0.0859 -0.0985 -0.0494 0.050 Uiso 1 1 calc R . .
H36B H 0.0896 -0.2647 -0.0751 0.050 Uiso 1 1 calc R . .
C12 C 0.09537(4) 1.3315(2) 0.21554(13) 0.0287(5) Uani 1 1 d . . .
C11 C 0.09225(4) 1.1767(2) 0.20585(13) 0.0300(5) Uani 1 1 d . . .
H11 H 0.0775 1.1380 0.1896 0.036 Uiso 1 1 calc R . .
C10 C 0.11094(4) 1.0804(2) 0.22022(12) 0.0281(5) Uani 1 1 d . . .
H10 H 0.1086 0.9775 0.2130 0.034 Uiso 1 1 calc R . .
C9 C 0.13334(3) 1.1342(2) 0.24530(12) 0.0251(5) Uani 1 1 d . . .
C8 C 0.15404(4) 1.0384(2) 0.25724(12) 0.0271(5) Uani 1 1 d . . .
H8 H 0.1681 1.0874 0.2718 0.032 Uiso 1 1 calc R . .
C7 C 0.15496(4) 0.8893(2) 0.24957(12) 0.0266(5) Uani 1 1 d . . .
H7 H 0.1408 0.8400 0.2367 0.032 Uiso 1 1 calc R . .
C1 C 0.17568(3) 0.7939(2) 0.25911(12) 0.0240(5) Uani 1 1 d . . .
C6 C 0.19798(3) 0.8486(2) 0.28618(12) 0.0269(5) Uani 1 1 d . . .
H6 H 0.2002 0.9492 0.3005 0.032 Uiso 1 1 calc R . .
C5 C 0.21672(3) 0.7534(2) 0.29166(12) 0.0260(5) Uani 1 1 d . . .
C13 C 0.11723(4) 1.3862(2) 0.24338(13) 0.0293(5) Uani 1 1 d . . .
H13 H 0.1195 1.4887 0.2525 0.035 Uiso 1 1 calc R . .
C14 C 0.13585(4) 1.2891(2) 0.25774(13) 0.0281(5) Uani 1 1 d . . .
H14 H 0.1505 1.3280 0.2762 0.034 Uiso 1 1 calc R . .
C2 C 0.17290(3) 0.6412(2) 0.23970(12) 0.0253(5) Uani 1 1 d . . .
H2 H 0.1582 0.6027 0.2224 0.030 Uiso 1 1 calc R . .
C3 C 0.19195(4) 0.5466(2) 0.24596(12) 0.0243(5) Uani 1 1 d . . .
C4 C 0.21402(4) 0.6026(2) 0.27086(12) 0.0256(5) Uani 1 1 d . . .
H4 H 0.2268 0.5402 0.2736 0.031 Uiso 1 1 calc R . .
H1S H 0.2309(5) 0.189(4) 0.3107(19) 0.067(10) Uiso 1 1 d . . .
H2S H 0.2372(5) 0.256(3) 0.2465(16) 0.047(9) Uiso 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
O5 C27 1.381(3) . ?
O5 C31 1.431(3) . ?
O4 C20 1.270(3) . ?
O6 C28 1.374(3) . ?
O6 C31 1.440(3) . ?
O8 C44 1.380(3) . ?
O8 C48 1.422(3) . ?
O9 C45 1.382(3) . ?
O9 C48 1.433(3) . ?
O7 C37 1.249(3) . ?
O3 C12 1.369(2) . ?
O3 H3 0.8200 . ?
O2 C5 1.373(2) . ?
O2 H2' 0.8200 . ?
O1 C3 1.367(2) . ?
O1 H1 0.8200 . ?
O1S H1S 0.85(3) . ?
O1S H2S 0.82(3) . ?
C17 C18 1.516(4) . ?
C17 C16 1.517(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.513(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N1 1.470(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N1 C20 1.334(3) . ?
N1 C15 1.470(3) . ?
C20 C21 1.467(3) . ?
C21 C22 1.330(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.439(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.338(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.456(3) . ?
C24 H24 0.9300 . ?
C25 C30 1.394(3) . ?
C25 C26 1.412(3) . ?
C26 C27 1.359(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C16 C15 1.520(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 C29 1.392(3) . ?
C30 H30 0.9300 . ?
C29 C28 1.368(3) . ?
C29 H29 0.9300 . ?
N1S C2S 1.149(4) . ?
C2S C1S 1.450(5) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C34 C33 1.507(3) . ?
C34 C35 1.510(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C33 C32 1.507(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C32 N2 1.467(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
N2 C37 1.350(3) . ?
N2 C36 1.473(3) . ?
C37 C38 1.476(3) . ?
C38 C39 1.326(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.437(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.331(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.465(3) . ?
C41 H41 0.9300 . ?
C42 C47 1.384(3) . ?
C42 C43 1.409(3) . ?
C43 C44 1.363(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.375(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C45 C46 1.362(4) . ?
C47 C46 1.393(4) . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
C35 C36 1.512(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C12 C13 1.378(3) . ?
C12 C11 1.394(3) . ?
C11 C10 1.379(3) . ?
C11 H11 0.9300 . ?
C10 C9 1.396(3) . ?
C10 H10 0.9300 . ?
C9 C14 1.396(3) . ?
C9 C8 1.470(3) . ?
C8 C7 1.333(3) . ?
C8 H8 0.9300 . ?
C7 C1 1.469(3) . ?
C7 H7 0.9300 . ?
C1 C6 1.399(3) . ?
C1 C2 1.400(3) . ?
C6 C5 1.379(3) . ?
C6 H6 0.9300 . ?
C5 C4 1.389(3) . ?
C13 C14 1.381(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9300 . ?

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
C27 O5 C31 105.47(17) . . ?
C28 O6 C31 105.05(16) . . ?
C44 O8 C48 106.45(19) . . ?
C45 O9 C48 105.64(18) . . ?
C12 O3 H3 109.5 . . ?
C5 O2 H2' 109.5 . . ?
C3 O1 H1 109.5 . . ?
H1S O1S H2S 110(3) . . ?
C18 C17 C16 110.5(2) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.6(2) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N1 C19 C18 110.02(18) . . ?
N1 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N1 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 N1 C19 125.51(18) . . ?
C20 N1 C15 121.08(18) . . ?
C19 N1 C15 112.09(18) . . ?
O4 C20 N1 120.01(19) . . ?
O4 C20 C21 119.0(2) . . ?
N1 C20 C21 121.0(2) . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 126.5(2) . . ?
C21 C22 H22 116.7 . . ?
C23 C22 H22 116.7 . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 129.1(2) . . ?
C23 C24 H24 115.5 . . ?
C25 C24 H24 115.5 . . ?
C30 C25 C26 119.1(2) . . ?
C30 C25 C24 118.6(2) . . ?
C26 C25 C24 122.3(2) . . ?
C27 C26 C25 117.3(2) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 O5 128.0(2) . . ?
C26 C27 C28 122.7(2) . . ?
O5 C27 C28 109.24(19) . . ?
O5 C31 O6 107.21(17) . . ?
O5 C31 H31A 110.3 . . ?
O6 C31 H31A 110.3 . . ?
O5 C31 H31B 110.3 . . ?
O6 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C17 C16 C15 110.03(19) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N1 C15 C16 109.52(18) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C29 C30 C25 122.8(2) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
C28 C29 C30 116.5(2) . . ?
C28 C29 H29 121.8 . . ?
C30 C29 H29 121.8 . . ?
C29 C28 O6 128.2(2) . . ?
C29 C28 C27 121.6(2) . . ?
O6 C28 C27 110.12(19) . . ?
N1S C2S C1S 179.1(4) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C33 C34 C35 108.1(2) . . ?
C33 C34 H34A 110.1 . . ?
C35 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
C35 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
C34 C33 C32 111.4(2) . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
N2 C32 C33 111.7(2) . . ?
N2 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
N2 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C37 N2 C32 118.56(19) . . ?
C37 N2 C36 125.73(19) . . ?
C32 N2 C36 113.71(19) . . ?
O7 C37 N2 121.2(2) . . ?
O7 C37 C38 119.3(2) . . ?
N2 C37 C38 119.4(2) . . ?
C39 C38 C37 121.3(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 126.8(2) . . ?
C38 C39 H39 116.6 . . ?
C40 C39 H39 116.6 . . ?
C41 C40 C39 123.2(2) . . ?
C41 C40 H40 118.4 . . ?
C39 C40 H40 118.4 . . ?
C40 C41 C42 128.9(2) . . ?
C40 C41 H41 115.5 . . ?
C42 C41 H41 115.5 . . ?
C47 C42 C43 118.9(2) . . ?
C47 C42 C41 119.1(2) . . ?
C43 C42 C41 122.0(2) . . ?
C44 C43 C42 117.5(2) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 122.5(2) . . ?
C43 C44 O8 128.0(2) . . ?
C45 C44 O8 109.5(2) . . ?
O8 C48 O9 108.11(19) . . ?
O8 C48 H48A 110.1 . . ?
O9 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
O9 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C46 C45 C44 121.7(2) . . ?
C46 C45 O9 128.2(2) . . ?
C44 C45 O9 110.2(2) . . ?
C42 C47 C46 122.9(2) . . ?
C42 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C45 C46 C47 116.5(2) . . ?
C45 C46 H46 121.7 . . ?
C47 C46 H46 121.7 . . ?
C34 C35 C36 111.1(2) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
N2 C36 C35 112.0(2) . . ?
N2 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
N2 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
O3 C12 C13 123.6(2) . . ?
O3 C12 C11 117.42(19) . . ?
C13 C12 C11 119.0(2) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C9 C14 116.93(19) . . ?
C10 C9 C8 123.91(19) . . ?
C14 C9 C8 119.14(19) . . ?
C7 C8 C9 127.5(2) . . ?
C7 C8 H8 116.2 . . ?
C9 C8 H8 116.2 . . ?
C8 C7 C1 127.6(2) . . ?
C8 C7 H7 116.2 . . ?
C1 C7 H7 116.2 . . ?
C6 C1 C2 118.60(19) . . ?
C6 C1 C7 123.14(19) . . ?
C2 C1 C7 118.25(18) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2 C5 C6 122.90(19) . . ?
O2 C5 C4 115.72(18) . . ?
C6 C5 C4 121.38(19) . . ?
C12 C13 C14 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.9(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C3 C2 C1 120.66(19) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
O1 C3 C4 122.00(18) . . ?
O1 C3 C2 117.69(18) . . ?
C4 C3 C2 120.32(19) . . ?
C3 C4 C5 118.97(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C17 C18 C19 55.1(3) . . . . ?
C17 C18 C19 N1 -56.2(3) . . . . ?
C18 C19 N1 C20 -107.2(2) . . . . ?
C18 C19 N1 C15 59.7(2) . . . . ?
C19 N1 C20 O4 175.40(19) . . . . ?
C15 N1 C20 O4 9.6(3) . . . . ?
C19 N1 C20 C21 -5.0(3) . . . . ?
C15 N1 C20 C21 -170.81(19) . . . . ?
O4 C20 C21 C22 3.4(3) . . . . ?
N1 C20 C21 C22 -176.2(2) . . . . ?
C20 C21 C22 C23 178.8(2) . . . . ?
C21 C22 C23 C24 -179.8(2) . . . . ?
C22 C23 C24 C25 179.6(2) . . . . ?
C23 C24 C25 C30 176.3(2) . . . . ?
C23 C24 C25 C26 -4.3(4) . . . . ?
C30 C25 C26 C27 1.3(3) . . . . ?
C24 C25 C26 C27 -178.11(19) . . . . ?
C25 C26 C27 O5 -178.44(19) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C31 O5 C27 C26 -171.4(2) . . . . ?
C31 O5 C27 C28 10.4(2) . . . . ?
C27 O5 C31 O6 -16.6(2) . . . . ?
C28 O6 C31 O5 16.6(2) . . . . ?
C18 C17 C16 C15 -55.7(3) . . . . ?
C20 N1 C15 C16 107.2(2) . . . . ?
C19 N1 C15 C16 -60.4(2) . . . . ?
C17 C16 C15 N1 57.6(3) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C24 C25 C30 C29 178.3(2) . . . . ?
C25 C30 C29 C28 0.2(3) . . . . ?
C30 C29 C28 O6 178.0(2) . . . . ?
C30 C29 C28 C27 0.7(3) . . . . ?
C31 O6 C28 C29 172.1(2) . . . . ?
C31 O6 C28 C27 -10.3(2) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
O5 C27 C28 C29 177.74(19) . . . . ?
C26 C27 C28 O6 -178.27(19) . . . . ?
O5 C27 C28 O6 0.0(2) . . . . ?
C35 C34 C33 C32 58.7(3) . . . . ?
C34 C33 C32 N2 -55.7(3) . . . . ?
C33 C32 N2 C37 -143.8(2) . . . . ?
C33 C32 N2 C36 51.3(3) . . . . ?
C32 N2 C37 O7 2.2(3) . . . . ?
C36 N2 C37 O7 165.1(2) . . . . ?
C32 N2 C37 C38 179.8(2) . . . . ?
C36 N2 C37 C38 -17.3(3) . . . . ?
O7 C37 C38 C39 -6.2(3) . . . . ?
N2 C37 C38 C39 176.1(2) . . . . ?
C37 C38 C39 C40 178.4(2) . . . . ?
C38 C39 C40 C41 179.8(2) . . . . ?
C39 C40 C41 C42 177.6(2) . . . . ?
C40 C41 C42 C47 179.7(3) . . . . ?
C40 C41 C42 C43 -0.9(4) . . . . ?
C47 C42 C43 C44 -0.1(3) . . . . ?
C41 C42 C43 C44 -179.5(2) . . . . ?
C42 C43 C44 C45 0.4(3) . . . . ?
C42 C43 C44 O8 -179.3(2) . . . . ?
C48 O8 C44 C43 -178.8(2) . . . . ?
C48 O8 C44 C45 1.5(3) . . . . ?
C44 O8 C48 O9 -3.5(3) . . . . ?
C45 O9 C48 O8 4.2(3) . . . . ?
C43 C44 C45 C46 0.0(4) . . . . ?
O8 C44 C45 C46 179.8(2) . . . . ?
C43 C44 C45 O9 -178.6(2) . . . . ?
O8 C44 C45 O9 1.2(3) . . . . ?
C48 O9 C45 C46 178.2(3) . . . . ?
C48 O9 C45 C44 -3.3(3) . . . . ?
C43 C42 C47 C46 -0.7(4) . . . . ?
C41 C42 C47 C46 178.7(2) . . . . ?
C44 C45 C46 C47 -0.8(4) . . . . ?
O9 C45 C46 C47 177.6(2) . . . . ?
C42 C47 C46 C45 1.1(4) . . . . ?
C33 C34 C35 C36 -58.0(3) . . . . ?
C37 N2 C36 C35 145.3(2) . . . . ?
C32 N2 C36 C35 -51.1(3) . . . . ?
C34 C35 C36 N2 54.8(3) . . . . ?
O3 C12 C11 C10 176.32(19) . . . . ?
C13 C12 C11 C10 -3.2(3) . . . . ?
C12 C11 C10 C9 0.5(3) . . . . ?
C11 C10 C9 C14 2.1(3) . . . . ?
C11 C10 C9 C8 -176.4(2) . . . . ?
C10 C9 C8 C7 -2.7(4) . . . . ?
C14 C9 C8 C7 178.8(2) . . . . ?
C9 C8 C7 C1 177.9(2) . . . . ?
C8 C7 C1 C6 6.7(3) . . . . ?
C8 C7 C1 C2 -172.9(2) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C7 C1 C6 C5 -178.2(2) . . . . ?
C1 C6 C5 O2 179.67(19) . . . . ?
C1 C6 C5 C4 -0.1(3) . . . . ?
O3 C12 C13 C14 -176.4(2) . . . . ?
C11 C12 C13 C14 3.1(3) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C10 C9 C14 C13 -2.2(3) . . . . ?
C8 C9 C14 C13 176.38(19) . . . . ?
C6 C1 C2 C3 -1.1(3) . . . . ?
C7 C1 C2 C3 178.59(19) . . . . ?
C1 C2 C3 O1 179.31(18) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
O1 C3 C4 C5 -178.00(19) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
O2 C5 C4 C3 178.63(18) . . . . ?
C6 C5 C4 C3 -1.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.49
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.226
_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_mo_2015564_0ma
_database_code_depnum_ccdc_archive 'CCDC 1522856'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-06-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'H2 O, C7 H7, 2(C17 H19 N O3), C14 H12 O3'
_chemical_formula_sum            'C55 H59 N2 O10'
_chemical_formula_weight         908.04
_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/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                   33.8536(12)
_cell_length_b                   8.3030(3)
_cell_length_c                   17.6214(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.686(2)
_cell_angle_gamma                90
_cell_volume                     4832.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3523
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.53
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0736 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42545
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.613
_diffrn_reflns_theta_min         1.850
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                6016
_reflns_number_total             11165
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11165
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.007
_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)+(0.0556P)²+0.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1417
_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, All O(H) groups
2. Restrained distances
 C3S-C8S
 1.53 with sigma of 0.02
3. Others
 Fixed Sof: C7S(0.6) H7SA(0.6) H7SB(0.6) H7SC(0.6) C8S(0.4) H8SA(0.4)
 H8SB(0.4) H8SC(0.4)
4.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C48(H48A,H48B), C33(H33A,
 H33B), C32(H32A,H32B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
 C31(H31A,H31B), C16(H16A,H16B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C6S(H6S), C2S(H2S), C5S(H5S), C4S(H4S), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C47(H47), C46(H46), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C30(H30), C29(H29), C13(H13), C14(H14), C8(H8), C7(H7), C6(H6),
 C4(H4), C2(H2A), C11(H11), C10(H10)
4.c Tetrahedral OH refined with riding coordinates:
 O3(H3), O1(H1), O2(H2)
4.d Idealised Me refined as rotating group:
 C7S(H7SA,H7SB,H7SC), C8S(H8SA,H8SB,H8SC)
;
_atom_sites_solution_hydrogens   mixed
_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
O1S O 0.03930(5) 0.1303(2) 0.26568(10) 0.0261(4) Uani 1 1 d . . . . .
C7S C 0.48539(16) 0.1918(8) 0.5662(3) 0.0639(16) Uani 0.6 1 d . . P A 1
H7SA H 0.4855 0.3018 0.5495 0.096 Uiso 0.6 1 calc GR . P A 1
H7SB H 0.4988 0.1257 0.5349 0.096 Uiso 0.6 1 calc GR . P A 1
H7SC H 0.4994 0.1839 0.6198 0.096 Uiso 0.6 1 calc GR . P A 1
O9 O 0.75938(5) 0.4194(2) 0.81273(8) 0.0326(4) Uani 1 1 d . . . . .
O7 O 1.02899(5) 0.24092(17) 1.11852(7) 0.0239(4) Uani 1 1 d . . . . .
O8 O 0.72274(5) 0.5193(2) 0.89888(9) 0.0351(4) Uani 1 1 d . . . . .
O5 O 0.56492(6) 0.5036(3) 0.20126(13) 0.0734(7) Uani 1 1 d . . . . .
O4 O 0.30893(5) 0.59887(19) 0.35137(9) 0.0317(4) Uani 1 1 d . . . . .
O6 O 0.60574(6) 0.3415(3) 0.29302(13) 0.0760(7) Uani 1 1 d . . . . .
O3 O 0.31447(5) -0.0892(2) 0.32566(10) 0.0391(4) Uani 1 1 d . . . . .
H3 H 0.3089 -0.1831 0.3135 0.059 Uiso 1 1 calc R . . . .
O1 O 0.10789(4) 0.97032(17) 0.28980(8) 0.0231(4) Uani 1 1 d . . . . .
H1 H 0.0862 1.0176 0.2769 0.035 Uiso 1 1 calc R . . . .
O2 O 0.02521(4) 0.53245(17) 0.17472(8) 0.0224(3) Uani 1 1 d . . . . .
H2 H 0.0267 0.4369 0.1638 0.034 Uiso 1 1 calc R . . . .
C6S C 0.42589(13) 0.0657(4) 0.4912(2) 0.0763(11) Uani 1 1 d . . . . .
H6S H 0.4392 0.0450 0.4512 0.092 Uiso 1 1 calc R . . . .
C1S C 0.44671(13) 0.1410(4) 0.5586(2) 0.0727(11) Uani 1 1 d . . . . .
C2S C 0.42585(17) 0.1660(5) 0.6163(2) 0.0881(14) Uani 1 1 d . . . . .
H2S H 0.4391 0.2163 0.6620 0.106 Uiso 1 1 calc R . . . .
C3S C 0.38594(16) 0.1194(5) 0.6091(2) 0.0847(13) Uani 1 1 d D . . . .
C5S C 0.38607(13) 0.0214(5) 0.4825(2) 0.0788(11) Uani 1 1 d . . . . .
H5S H 0.3723 -0.0258 0.4364 0.095 Uiso 1 1 calc R . . . .
C4S C 0.36674(13) 0.0467(5) 0.5415(2) 0.0815(12) Uani 1 1 d . . . . .
H4S H 0.3400 0.0138 0.5357 0.098 Uiso 1 1 calc R . . . .
C34 C 1.13064(7) 0.1110(3) 0.97279(13) 0.0327(6) Uani 1 1 d . . . . .
H34A H 1.1549 0.1603 0.9623 0.039 Uiso 1 1 calc R . . . .
H34B H 1.1319 -0.0038 0.9635 0.039 Uiso 1 1 calc R . . . .
C35 C 1.09355(7) 0.1815(3) 0.91896(12) 0.0269(5) Uani 1 1 d . . . . .
H35A H 1.0942 0.2978 0.9241 0.032 Uiso 1 1 calc R . . . .
H35B H 1.0942 0.1555 0.8656 0.032 Uiso 1 1 calc R . . . .
C36 C 1.05467(7) 0.1182(3) 0.93664(11) 0.0253(5) Uani 1 1 d . . . . .
H36A H 1.0318 0.1722 0.9038 0.030 Uiso 1 1 calc R . . . .
H36B H 1.0523 0.0038 0.9253 0.030 Uiso 1 1 calc R . . . .
N2 N 1.05398(6) 0.1452(2) 1.01891(9) 0.0216(4) Uani 1 1 d . . . . .
C37 C 1.02473(7) 0.2181(2) 1.04585(11) 0.0200(5) Uani 1 1 d . . . . .
C38 C 0.98678(7) 0.2690(3) 0.99378(12) 0.0226(5) Uani 1 1 d . . . . .
H38 H 0.9844 0.2669 0.9402 0.027 Uiso 1 1 calc R . . . .
C39 C 0.95558(7) 0.3185(2) 1.02286(12) 0.0209(5) Uani 1 1 d . . . . .
H39 H 0.9603 0.3279 1.0767 0.025 Uiso 1 1 calc R . . . .
C40 C 0.91571(7) 0.3585(2) 0.98048(12) 0.0220(5) Uani 1 1 d . . . . .
H40 H 0.9102 0.3608 0.9264 0.026 Uiso 1 1 calc R . . . .
C41 C 0.88605(7) 0.3930(2) 1.01809(12) 0.0227(5) Uani 1 1 d . . . . .
H41 H 0.8939 0.3940 1.0721 0.027 Uiso 1 1 calc R . . . .
C42 C 0.84347(7) 0.4291(3) 0.98610(12) 0.0216(5) Uani 1 1 d . . . . .
C43 C 0.82454(7) 0.4015(3) 0.90763(12) 0.0234(5) Uani 1 1 d . . . . .
H43 H 0.8388 0.3590 0.8727 0.028 Uiso 1 1 calc R . . . .
C44 C 0.78467(7) 0.4396(3) 0.88500(12) 0.0237(5) Uani 1 1 d . . . . .
C48 C 0.72046(8) 0.4748(3) 0.81979(13) 0.0379(6) Uani 1 1 d . . . . .
H48A H 0.7005 0.3902 0.8046 0.045 Uiso 1 1 calc R . . . .
H48B H 0.7124 0.5668 0.7860 0.045 Uiso 1 1 calc R . . . .
C33 C 1.12881(7) 0.1406(3) 1.05722(13) 0.0292(6) Uani 1 1 d . . . . .
H33A H 1.1515 0.0876 1.0912 0.035 Uiso 1 1 calc R . . . .
H33B H 1.1309 0.2552 1.0680 0.035 Uiso 1 1 calc R . . . .
C32 C 1.08965(7) 0.0773(3) 1.07345(12) 0.0253(5) Uani 1 1 d . . . . .
H32A H 1.0892 -0.0391 1.0689 0.030 Uiso 1 1 calc R . . . .
H32B H 1.0883 0.1046 1.1263 0.030 Uiso 1 1 calc R . . . .
C47 C 0.82061(7) 0.4918(3) 1.03689(12) 0.0250(5) Uani 1 1 d . . . . .
H47 H 0.8333 0.5086 1.0887 0.030 Uiso 1 1 calc R . . . .
C46 C 0.77991(7) 0.5296(3) 1.01283(12) 0.0270(5) Uani 1 1 d . . . . .
H46 H 0.7652 0.5720 1.0469 0.032 Uiso 1 1 calc R . . . .
C45 C 0.76256(7) 0.5010(3) 0.93615(13) 0.0249(5) Uani 1 1 d . . . . .
C17 C 0.25362(9) 0.5048(4) 0.58230(16) 0.0509(8) Uani 1 1 d . . . . .
H17A H 0.2356 0.4299 0.6001 0.061 Uiso 1 1 calc R . . . .
H17B H 0.2546 0.6030 0.6125 0.061 Uiso 1 1 calc R . . . .
C18 C 0.29554(9) 0.4325(4) 0.59504(15) 0.0494(8) Uani 1 1 d . . . . .
H18A H 0.2937 0.3260 0.5720 0.059 Uiso 1 1 calc R . . . .
H18B H 0.3066 0.4212 0.6504 0.059 Uiso 1 1 calc R . . . .
C19 C 0.32395(8) 0.5359(4) 0.55956(14) 0.0455(7) Uani 1 1 d . . . . .
H19A H 0.3286 0.6377 0.5871 0.055 Uiso 1 1 calc R . . . .
H19B H 0.3498 0.4817 0.5650 0.055 Uiso 1 1 calc R . . . .
N1 N 0.30649(6) 0.5656(2) 0.47707(11) 0.0341(5) Uani 1 1 d . . . . .
C20 C 0.32575(7) 0.5534(3) 0.41828(13) 0.0289(6) Uani 1 1 d . . . . .
C21 C 0.36730(8) 0.4879(3) 0.43254(14) 0.0363(6) Uani 1 1 d . . . . .
H21 H 0.3780 0.4324 0.4783 0.044 Uiso 1 1 calc R . . . .
C22 C 0.38923(8) 0.5088(3) 0.37979(15) 0.0395(7) Uani 1 1 d . . . . .
H22 H 0.3767 0.5613 0.3342 0.047 Uiso 1 1 calc R . . . .
C23 C 0.43044(8) 0.4589(4) 0.38542(16) 0.0456(7) Uani 1 1 d . . . . .
H23 H 0.4436 0.4030 0.4295 0.055 Uiso 1 1 calc R . . . .
C24 C 0.45046(9) 0.4896(4) 0.32989(18) 0.0553(8) Uani 1 1 d . . . . .
H24 H 0.4359 0.5463 0.2873 0.066 Uiso 1 1 calc R . . . .
C25 C 0.49204(9) 0.4471(4) 0.32602(17) 0.0485(7) Uani 1 1 d . . . . .
C26 C 0.50644(9) 0.5039(4) 0.26223(17) 0.0507(8) Uani 1 1 d . . . . .
H26 H 0.4903 0.5665 0.2237 0.061 Uiso 1 1 calc R . . . .
C27 C 0.54518(9) 0.4634(4) 0.25901(17) 0.0507(8) Uani 1 1 d . . . . .
C31 C 0.60431(10) 0.4366(5) 0.2260(2) 0.0828(12) Uani 1 1 d . . . . .
H31A H 0.6107 0.3709 0.1848 0.099 Uiso 1 1 calc R . . . .
H31B H 0.6242 0.5223 0.2376 0.099 Uiso 1 1 calc R . . . .
C16 C 0.23731(8) 0.5422(4) 0.49727(16) 0.0460(7) Uani 1 1 d . . . . .
H16A H 0.2319 0.4421 0.4685 0.055 Uiso 1 1 calc R . . . .
H16B H 0.2119 0.5999 0.4915 0.055 Uiso 1 1 calc R . . . .
C15 C 0.26636(8) 0.6416(3) 0.46352(15) 0.0390(7) Uani 1 1 d . . . . .
H15A H 0.2559 0.6544 0.4080 0.047 Uiso 1 1 calc R . . . .
H15B H 0.2688 0.7478 0.4870 0.047 Uiso 1 1 calc R . . . .
C30 C 0.51719(9) 0.3531(4) 0.38222(18) 0.0561(8) Uani 1 1 d . . . . .
H30 H 0.5075 0.3174 0.4247 0.067 Uiso 1 1 calc R . . . .
C29 C 0.55638(9) 0.3107(4) 0.37693(18) 0.0594(9) Uani 1 1 d . . . . .
H29 H 0.5730 0.2476 0.4145 0.071 Uiso 1 1 calc R . . . .
C28 C 0.56897(8) 0.3671(4) 0.31354(18) 0.0537(8) Uani 1 1 d . . . . .
C12 C 0.27971(7) 0.0006(3) 0.31278(13) 0.0267(5) Uani 1 1 d . . . . .
C13 C 0.24184(7) -0.0648(3) 0.28418(12) 0.0246(5) Uani 1 1 d . . . . .
H13 H 0.2391 -0.1746 0.2739 0.030 Uiso 1 1 calc R . . . .
C14 C 0.20803(7) 0.0330(3) 0.27092(12) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.1827 -0.0121 0.2512 0.026 Uiso 1 1 calc R . . . .
C9 C 0.21092(7) 0.1980(3) 0.28636(11) 0.0201(5) Uani 1 1 d . . . . .
C8 C 0.17391(7) 0.2956(3) 0.27116(11) 0.0217(5) Uani 1 1 d . . . . .
H8 H 0.1499 0.2412 0.2511 0.026 Uiso 1 1 calc R . . . .
C7 C 0.17080(7) 0.4534(3) 0.28276(11) 0.0219(5) Uani 1 1 d . . . . .
H7 H 0.1947 0.5072 0.3045 0.026 Uiso 1 1 calc R . . . .
C1 C 0.13398(6) 0.5513(3) 0.26504(11) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.09660(7) 0.4886(3) 0.22701(11) 0.0206(5) Uani 1 1 d . . . . .
H6 H 0.0944 0.3811 0.2118 0.025 Uiso 1 1 calc R . . . .
C5 C 0.06289(7) 0.5870(3) 0.21214(11) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.06557(7) 0.7491(3) 0.23285(11) 0.0205(5) Uani 1 1 d . . . . .
H4 H 0.0427 0.8143 0.2225 0.025 Uiso 1 1 calc R . . . .
C3 C 0.10272(7) 0.8116(3) 0.26905(11) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.13652(7) 0.7135(3) 0.28593(11) 0.0218(5) Uani 1 1 d . . . . .
H2A H 0.1612 0.7563 0.3115 0.026 Uiso 1 1 calc R . . . .
C11 C 0.28333(7) 0.1639(3) 0.32837(13) 0.0295(6) Uani 1 1 d . . . . .
H11 H 0.3087 0.2085 0.3478 0.035 Uiso 1 1 calc R . . . .
C10 C 0.24943(7) 0.2612(3) 0.31530(12) 0.0252(5) Uani 1 1 d . . . . .
H10 H 0.2523 0.3708 0.3260 0.030 Uiso 1 1 calc R . . . .
H1SA H 0.0320(10) 0.145(4) 0.216(2) 0.091(13) Uiso 1 1 d . . . . .
H1SB H 0.0188(9) 0.097(3) 0.2846(16) 0.058(10) Uiso 1 1 d . . . . .
C8S C 0.3760(3) 0.1461(12) 0.6781(5) 0.083(3) Uani 0.4 1 d D . P B 2
H8SA H 0.3750 0.0454 0.7043 0.124 Uiso 0.4 1 calc GR . P B 2
H8SB H 0.3500 0.1976 0.6696 0.124 Uiso 0.4 1 calc GR . P B 2
H8SC H 0.3960 0.2145 0.7095 0.124 Uiso 0.4 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1S H1SA 0.86(4) . ?
O1S H1SB 0.88(3) . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C7S C1S 1.354(6) . ?
O9 C44 1.380(2) . ?
O9 C48 1.426(3) . ?
O7 C37 1.271(2) . ?
O8 C48 1.428(3) . ?
O8 C45 1.372(3) . ?
O5 C27 1.376(3) . ?
O5 C31 1.422(4) . ?
O4 C20 1.250(3) . ?
O6 C31 1.413(4) . ?
O6 C28 1.387(3) . ?
O3 H3 0.8200 . ?
O3 C12 1.369(3) . ?
O1 H1 0.8200 . ?
O1 C3 1.369(2) . ?
O2 H2 0.8200 . ?
O2 C5 1.378(2) . ?
C6S H6S 0.9300 . ?
C6S C1S 1.390(5) . ?
C6S C5S 1.373(5) . ?
C1S C2S 1.375(5) . ?
C2S H2S 0.9300 . ?
C2S C3S 1.384(6) . ?
C3S C4S 1.366(5) . ?
C3S C8S 1.349(8) . ?
C5S H5S 0.9300 . ?
C5S C4S 1.361(5) . ?
C4S H4S 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.515(3) . ?
C34 C33 1.523(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.512(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 N2 1.472(2) . ?
N2 C37 1.334(3) . ?
N2 C32 1.480(3) . ?
C37 C38 1.468(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.336(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.431(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.350(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.459(3) . ?
C42 C43 1.409(3) . ?
C42 C47 1.405(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.358(3) . ?
C44 C45 1.389(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.511(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C47 H47 0.9300 . ?
C47 C46 1.386(3) . ?
C46 H46 0.9300 . ?
C46 C45 1.371(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.512(4) . ?
C17 C16 1.511(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.522(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 N1 1.465(3) . ?
N1 C20 1.343(3) . ?
N1 C15 1.469(3) . ?
C20 C21 1.478(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.322(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.438(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.331(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.467(4) . ?
C25 C26 1.402(4) . ?
C25 C30 1.394(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(4) . ?
C27 C28 1.368(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.503(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C30 H30 0.9300 . ?
C30 C29 1.396(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.363(4) . ?
C12 C13 1.381(3) . ?
C12 C11 1.384(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C9 1.396(3) . ?
C9 C8 1.466(3) . ?
C9 C10 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.334(3) . ?
C7 H7 0.9300 . ?
C7 C1 1.463(3) . ?
C1 C6 1.396(3) . ?
C1 C2 1.394(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(3) . ?
C5 C4 1.392(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.380(3) . ?
C3 C2 1.382(3) . ?
C2 H2A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) . ?
C10 H10 0.9300 . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 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
H1SA O1S H1SB 111(3) . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
C44 O9 C48 106.14(16) . . ?
C45 O8 C48 105.99(17) . . ?
C27 O5 C31 104.7(3) . . ?
C28 O6 C31 105.3(3) . . ?
C12 O3 H3 109.5 . . ?
C3 O1 H1 109.5 . . ?
C5 O2 H2 109.5 . . ?
C1S C6S H6S 119.4 . . ?
C5S C6S H6S 119.4 . . ?
C5S C6S C1S 121.1(4) . . ?
C7S C1S C6S 121.5(4) . . ?
C7S C1S C2S 121.5(4) . . ?
C2S C1S C6S 117.0(4) . . ?
C1S C2S H2S 118.7 . . ?
C1S C2S C3S 122.7(4) . . ?
C3S C2S H2S 118.7 . . ?
C4S C3S C2S 118.1(4) . . ?
C8S C3S C2S 107.6(6) . . ?
C8S C3S C4S 133.9(6) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S C6S 119.9(4) . . ?
C4S C5S H5S 120.0 . . ?
C3S C4S H4S 119.4 . . ?
C5S C4S C3S 121.2(4) . . ?
C5S C4S H4S 119.4 . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C35 C34 C33 110.08(19) . . ?
C33 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.08(18) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
N2 C36 C35 110.65(17) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
C36 N2 C32 113.23(17) . . ?
C37 N2 C36 126.39(18) . . ?
C37 N2 C32 120.36(16) . . ?
O7 C37 N2 119.84(19) . . ?
O7 C37 C38 118.48(19) . . ?
N2 C37 C38 121.66(17) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.41(19) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 116.4 . . ?
C38 C39 C40 127.29(19) . . ?
C40 C39 H39 116.4 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.74(19) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 115.4 . . ?
C40 C41 C42 129.2(2) . . ?
C42 C41 H41 115.4 . . ?
C43 C42 C41 122.93(19) . . ?
C47 C42 C41 117.74(19) . . ?
C47 C42 C43 119.3(2) . . ?
C42 C43 H43 121.3 . . ?
C44 C43 C42 117.31(19) . . ?
C44 C43 H43 121.3 . . ?
O9 C44 C45 109.3(2) . . ?
C43 C44 O9 128.17(19) . . ?
C43 C44 C45 122.5(2) . . ?
O9 C48 O8 108.41(18) . . ?
O9 C48 H48A 110.0 . . ?
O9 C48 H48B 110.0 . . ?
O8 C48 H48A 110.0 . . ?
O8 C48 H48B 110.0 . . ?
H48A C48 H48B 108.4 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 C34 110.76(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
N2 C32 C33 111.67(18) . . ?
N2 C32 H32A 109.3 . . ?
N2 C32 H32B 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C42 C47 H47 118.7 . . ?
C46 C47 C42 122.6(2) . . ?
C46 C47 H47 118.7 . . ?
C47 C46 H46 121.8 . . ?
C45 C46 C47 116.4(2) . . ?
C45 C46 H46 121.8 . . ?
O8 C45 C44 110.05(19) . . ?
C46 C45 O8 128.0(2) . . ?
C46 C45 C44 121.9(2) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 C18 110.8(2) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 111.9(2) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N1 C19 C18 110.4(2) . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
C19 N1 C15 113.00(19) . . ?
C20 N1 C19 126.5(2) . . ?
C20 N1 C15 119.7(2) . . ?
O4 C20 N1 120.5(2) . . ?
O4 C20 C21 119.4(2) . . ?
N1 C20 C21 120.1(2) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(2) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 116.6 . . ?
C21 C22 C23 126.9(3) . . ?
C23 C22 H22 116.6 . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 115.2 . . ?
C23 C24 C25 129.5(3) . . ?
C25 C24 H24 115.2 . . ?
C26 C25 C24 117.6(3) . . ?
C30 C25 C24 122.9(3) . . ?
C30 C25 C26 119.5(3) . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(3) . . ?
C27 C26 H26 121.4 . . ?
C26 C27 O5 126.7(3) . . ?
C26 C27 C28 122.5(3) . . ?
C28 C27 O5 110.8(3) . . ?
O5 C31 H31A 109.8 . . ?
O5 C31 H31B 109.8 . . ?
O6 C31 O5 109.4(3) . . ?
O6 C31 H31A 109.8 . . ?
O6 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C17 C16 H16A 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C15 C16 C17 112.1(2) . . ?
C15 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
N1 C15 C16 111.2(2) . . ?
N1 C15 H15A 109.4 . . ?
N1 C15 H15B 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C25 C30 H30 118.8 . . ?
C25 C30 C29 122.3(3) . . ?
C29 C30 H30 118.8 . . ?
C30 C29 H29 121.9 . . ?
C28 C29 C30 116.2(3) . . ?
C28 C29 H29 121.9 . . ?
C27 C28 O6 109.3(3) . . ?
C29 C28 O6 128.4(3) . . ?
C29 C28 C27 122.3(3) . . ?
O3 C12 C13 122.8(2) . . ?
O3 C12 C11 117.7(2) . . ?
C13 C12 C11 119.5(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C9 121.6(2) . . ?
C9 C14 H14 119.2 . . ?
C14 C9 C8 119.1(2) . . ?
C10 C9 C14 117.4(2) . . ?
C10 C9 C8 123.5(2) . . ?
C9 C8 H8 116.3 . . ?
C7 C8 C9 127.4(2) . . ?
C7 C8 H8 116.3 . . ?
C8 C7 H7 116.4 . . ?
C8 C7 C1 127.3(2) . . ?
C1 C7 H7 116.4 . . ?
C6 C1 C7 122.4(2) . . ?
C2 C1 C7 118.71(19) . . ?
C2 C1 C6 118.9(2) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
O2 C5 C6 122.40(19) . . ?
O2 C5 C4 116.33(19) . . ?
C6 C5 C4 121.2(2) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(2) . . ?
C3 C4 H4 120.5 . . ?
O1 C3 C4 122.37(19) . . ?
O1 C3 C2 117.30(19) . . ?
C4 C3 C2 120.3(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2A 119.6 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C3S C8S H8SA 109.5 . . ?
C3S C8S H8SB 109.5 . . ?
C3S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7S C1S C2S C3S 178.2(4) . . . . ?
O9 C44 C45 O8 1.0(3) . . . . ?
O9 C44 C45 C46 178.5(2) . . . . ?
O7 C37 C38 C39 -8.6(3) . . . . ?
O5 C27 C28 O6 0.3(4) . . . . ?
O5 C27 C28 C29 179.9(3) . . . . ?
O4 C20 C21 C22 14.1(4) . . . . ?
O3 C12 C13 C14 -178.61(19) . . . . ?
O3 C12 C11 C10 178.9(2) . . . . ?
O1 C3 C2 C1 -178.47(17) . . . . ?
O2 C5 C4 C3 -178.67(17) . . . . ?
C6S C1S C2S C3S 0.1(6) . . . . ?
C6S C5S C4S C3S 1.6(6) . . . . ?
C1S C6S C5S C4S -2.0(6) . . . . ?
C1S C2S C3S C4S -0.4(6) . . . . ?
C1S C2S C3S C8S 173.9(5) . . . . ?
C2S C3S C4S C5S -0.4(6) . . . . ?
C5S C6S C1S C7S -176.9(4) . . . . ?
C5S C6S C1S C2S 1.2(5) . . . . ?
C34 C35 C36 N2 54.8(2) . . . . ?
C34 C33 C32 N2 -54.7(2) . . . . ?
C35 C34 C33 C32 54.5(3) . . . . ?
C35 C36 N2 C37 127.1(2) . . . . ?
C35 C36 N2 C32 -54.8(2) . . . . ?
C36 N2 C37 O7 -176.31(19) . . . . ?
C36 N2 C37 C38 5.6(3) . . . . ?
C36 N2 C32 C33 55.5(2) . . . . ?
N2 C37 C38 C39 169.5(2) . . . . ?
C37 N2 C32 C33 -126.2(2) . . . . ?
C37 C38 C39 C40 -174.2(2) . . . . ?
C38 C39 C40 C41 174.0(2) . . . . ?
C39 C40 C41 C42 -176.9(2) . . . . ?
C40 C41 C42 C43 13.2(4) . . . . ?
C40 C41 C42 C47 -167.7(2) . . . . ?
C41 C42 C43 C44 179.8(2) . . . . ?
C41 C42 C47 C46 -179.7(2) . . . . ?
C42 C43 C44 O9 -177.9(2) . . . . ?
C42 C43 C44 C45 -1.0(3) . . . . ?
C42 C47 C46 C45 0.7(3) . . . . ?
C43 C42 C47 C46 -0.6(3) . . . . ?
C43 C44 C45 O8 -176.4(2) . . . . ?
C43 C44 C45 C46 1.0(4) . . . . ?
C44 O9 C48 O8 -3.4(3) . . . . ?
C48 O9 C44 C43 178.7(2) . . . . ?
C48 O9 C44 C45 1.5(2) . . . . ?
C48 O8 C45 C44 -3.0(3) . . . . ?
C48 O8 C45 C46 179.7(2) . . . . ?
C33 C34 C35 C36 -55.1(3) . . . . ?
C32 N2 C37 O7 5.7(3) . . . . ?
C32 N2 C37 C38 -172.42(19) . . . . ?
C47 C42 C43 C44 0.7(3) . . . . ?
C47 C46 C45 O8 176.2(2) . . . . ?
C47 C46 C45 C44 -0.8(3) . . . . ?
C45 O8 C48 O9 3.9(3) . . . . ?
C17 C18 C19 N1 -54.5(3) . . . . ?
C17 C16 C15 N1 53.9(3) . . . . ?
C18 C17 C16 C15 -52.1(3) . . . . ?
C18 C19 N1 C20 -134.1(3) . . . . ?
C18 C19 N1 C15 56.8(3) . . . . ?
C19 N1 C20 O4 -172.1(2) . . . . ?
C19 N1 C20 C21 7.1(4) . . . . ?
C19 N1 C15 C16 -56.8(3) . . . . ?
N1 C20 C21 C22 -165.1(2) . . . . ?
C20 N1 C15 C16 133.3(2) . . . . ?
C20 C21 C22 C23 177.4(3) . . . . ?
C21 C22 C23 C24 -178.0(3) . . . . ?
C22 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C26 -176.1(3) . . . . ?
C23 C24 C25 C30 4.4(6) . . . . ?
C24 C25 C26 C27 -179.8(3) . . . . ?
C24 C25 C30 C29 178.6(3) . . . . ?
C25 C26 C27 O5 178.7(3) . . . . ?
C25 C26 C27 C28 2.2(5) . . . . ?
C25 C30 C29 C28 0.3(5) . . . . ?
C26 C25 C30 C29 -1.0(5) . . . . ?
C26 C27 C28 O6 177.3(3) . . . . ?
C26 C27 C28 C29 -3.1(5) . . . . ?
C27 O5 C31 O6 7.0(4) . . . . ?
C31 O5 C27 C26 178.7(3) . . . . ?
C31 O5 C27 C28 -4.5(4) . . . . ?
C31 O6 C28 C27 4.1(4) . . . . ?
C31 O6 C28 C29 -175.5(4) . . . . ?
C16 C17 C18 C19 52.4(3) . . . . ?
C15 N1 C20 O4 -3.6(3) . . . . ?
C15 N1 C20 C21 175.6(2) . . . . ?
C30 C25 C26 C27 -0.3(5) . . . . ?
C30 C29 C28 O6 -178.7(3) . . . . ?
C30 C29 C28 C27 1.7(5) . . . . ?
C28 O6 C31 O5 -6.9(4) . . . . ?
C12 C13 C14 C9 -0.6(3) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
C13 C12 C11 C10 -0.2(3) . . . . ?
C13 C14 C9 C8 -179.93(19) . . . . ?
C13 C14 C9 C10 0.5(3) . . . . ?
C14 C9 C8 C7 179.5(2) . . . . ?
C14 C9 C10 C11 -0.2(3) . . . . ?
C9 C8 C7 C1 177.74(19) . . . . ?
C8 C9 C10 C11 -179.8(2) . . . . ?
C8 C7 C1 C6 -4.9(3) . . . . ?
C8 C7 C1 C2 176.1(2) . . . . ?
C7 C1 C6 C5 179.80(18) . . . . ?
C7 C1 C2 C3 178.72(19) . . . . ?
C1 C6 C5 O2 179.86(17) . . . . ?
C1 C6 C5 C4 1.4(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C5 C4 C3 -0.1(3) . . . . ?
C5 C4 C3 O1 178.72(17) . . . . ?
C5 C4 C3 C2 -1.4(3) . . . . ?
C4 C3 C2 C1 1.7(3) . . . . ?
C2 C1 C6 C5 -1.2(3) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C10 C9 C8 C7 -0.9(3) . . . . ?
C8S C3S C4S C5S -172.9(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_2016041_0m
_database_code_depnum_ccdc_archive 'CCDC 1522853'
_audit_update_record             
;
2016-12-15 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_audit_creation_date             2016-01-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.10 svn.r3248 for OlexSys, GUI svn.r5133)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '3(H2 O), 2(C17 H19 N O3), C14 H12 O3'
_chemical_formula_sum            'C48 H56 N2 O12'
_chemical_formula_weight         852.94
_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/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                   21.6976(7)
_cell_length_b                   7.7355(3)
_cell_length_c                   26.0438(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.278(2)
_cell_angle_gamma                90
_cell_volume                     4364.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0675 before and 0.0551 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_unetI/netI     0.1050
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37754
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.566
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4980
_reflns_number_total             9958
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      1.030
_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)+(0.0634P)²+5.1594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2035
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 O2S-H2SA
 0.84 with sigma of 0.02
 O2S-H2SB
 0.84 with sigma of 0.02
 O3S-H3SA
 0.84 with sigma of 0.02
 O3S-H3SB
 0.84 with sigma of 0.02
3.a Free rotating group:
 O1S(H1SA,H1SB), O3S(H3SA,H3SB)
3.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,
 H18B), C19(H19A,H19B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B),
 C48(H48A,H48B), C36(H36A,H36B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C24(H24), C23(H23), C22(H22), C21(H21), C30(H30), C29(H29),
 C13(H13), C14(H14), C8(H8), C7(H7), C2(H2A), C4(H4), C6(H6), C10(H10),
 C11(H11), C43(H43), C41(H41), C40(H40), C39(H39), C38(H38), C46(H46), C47(H47)
3.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O1(H1), O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
O1S O 0.91757(13) 0.6410(4) 0.94295(12) 0.0496(8) Uani 1 1 d . . . . .
H1SA H 0.9510 0.6702 0.9609 0.074 Uiso 1 1 d G . . . .
H1SB H 0.9102 0.5316 0.9475 0.074 Uiso 1 1 d G . . . .
O5 O 0.46379(13) 0.0972(4) 0.53710(11) 0.0542(8) Uani 1 1 d . . . . .
O2S O 0.43456(13) 0.4785(5) 0.45374(12) 0.0527(8) Uani 1 1 d D . . . .
O4 O 0.05477(12) 0.5025(4) 0.43458(11) 0.0497(8) Uani 1 1 d . . . . .
O6 O 0.46522(12) 0.0047(4) 0.62186(11) 0.0509(8) Uani 1 1 d . . . . .
O3S O 0.01398(14) 0.7911(4) 0.00590(11) 0.0511(8) Uani 1 1 d D . . . .
H3SA H 0.0296 0.8539 -0.0179 0.077 Uiso 1 1 d DG . . . .
H3SB H -0.0118 0.8531 0.0225 0.077 Uiso 1 1 d DG . . . .
O3 O 0.61753(13) 0.7524(4) 0.60875(11) 0.0491(7) Uani 1 1 d . . . . .
H3 H 0.6007 0.6821 0.5877 0.074 Uiso 1 1 calc GR . . . .
O1 O 0.86515(13) -0.2515(3) 0.85390(11) 0.0457(7) Uani 1 1 d . . . . .
H1 H 0.8822 -0.2864 0.8818 0.069 Uiso 1 1 calc GR . . . .
O2 O 0.88729(13) 0.2972(4) 0.93886(11) 0.0503(8) Uani 1 1 d . . . . .
H2 H 0.9081 0.2356 0.9600 0.075 Uiso 1 1 calc GR . . . .
C31 C 0.49859(19) 0.0014(6) 0.57553(17) 0.0524(12) Uani 1 1 d . . . . .
H31A H 0.5399 0.0538 0.5820 0.063 Uiso 1 1 calc R . . . .
H31B H 0.5040 -0.1194 0.5640 0.063 Uiso 1 1 calc R . . . .
C27 C 0.40624(17) 0.1211(5) 0.55583(15) 0.0350(9) Uani 1 1 d . . . . .
C26 C 0.35457(17) 0.1858(5) 0.53068(15) 0.0364(9) Uani 1 1 d . . . . .
H26 H 0.3547 0.2212 0.4958 0.044 Uiso 1 1 calc R . . . .
C25 C 0.30097(16) 0.1981(4) 0.55844(14) 0.0301(8) Uani 1 1 d . . . . .
C24 C 0.24249(16) 0.2612(5) 0.53439(15) 0.0341(9) Uani 1 1 d . . . . .
H24 H 0.2073 0.2503 0.5543 0.041 Uiso 1 1 calc R . . . .
C23 C 0.23269(17) 0.3323(5) 0.48784(14) 0.0331(9) Uani 1 1 d . . . . .
H23 H 0.2670 0.3480 0.4672 0.040 Uiso 1 1 calc R . . . .
C22 C 0.17327(17) 0.3856(5) 0.46771(15) 0.0334(9) Uani 1 1 d . . . . .
H22 H 0.1393 0.3649 0.4884 0.040 Uiso 1 1 calc R . . . .
C21 C 0.16120(17) 0.4616(5) 0.42250(15) 0.0374(10) Uani 1 1 d . . . . .
H21 H 0.1943 0.4834 0.4011 0.045 Uiso 1 1 calc R . . . .
C20 C 0.09839(16) 0.5134(5) 0.40447(15) 0.0358(9) Uani 1 1 d . . . . .
N1 N 0.08677(13) 0.5720(4) 0.35749(12) 0.0351(8) Uani 1 1 d . . . . .
C15 C 0.02537(17) 0.6391(6) 0.34047(16) 0.0427(10) Uani 1 1 d . . . . .
H15A H 0.0292 0.7616 0.3301 0.051 Uiso 1 1 calc R . . . .
H15B H -0.0021 0.6344 0.3695 0.051 Uiso 1 1 calc R . . . .
C16 C -0.00288(18) 0.5371(5) 0.29626(16) 0.0430(10) Uani 1 1 d . . . . .
H16A H -0.0425 0.5909 0.2841 0.052 Uiso 1 1 calc R . . . .
H16B H -0.0116 0.4181 0.3078 0.052 Uiso 1 1 calc R . . . .
C17 C 0.04032(18) 0.5307(5) 0.25242(16) 0.0430(10) Uani 1 1 d . . . . .
H17A H 0.0442 0.6478 0.2376 0.052 Uiso 1 1 calc R . . . .
H17B H 0.0228 0.4535 0.2250 0.052 Uiso 1 1 calc R . . . .
C18 C 0.10387(17) 0.4651(5) 0.27099(15) 0.0371(9) Uani 1 1 d . . . . .
H18A H 0.1008 0.3424 0.2813 0.044 Uiso 1 1 calc R . . . .
H18B H 0.1321 0.4720 0.2425 0.044 Uiso 1 1 calc R . . . .
C19 C 0.12997(16) 0.5703(5) 0.31608(14) 0.0383(10) Uani 1 1 d . . . . .
H19A H 0.1698 0.5201 0.3290 0.046 Uiso 1 1 calc R . . . .
H19B H 0.1376 0.6902 0.3048 0.046 Uiso 1 1 calc R . . . .
C30 C 0.30323(17) 0.1460(5) 0.60988(15) 0.0363(9) Uani 1 1 d . . . . .
H30 H 0.2671 0.1569 0.6286 0.044 Uiso 1 1 calc R . . . .
C29 C 0.35654(17) 0.0786(5) 0.63471(15) 0.0379(9) Uani 1 1 d . . . . .
H29 H 0.3573 0.0431 0.6697 0.046 Uiso 1 1 calc R . . . .
C28 C 0.40730(16) 0.0658(5) 0.60681(15) 0.0329(9) Uani 1 1 d . . . . .
C12 C 0.64907(16) 0.6648(5) 0.64648(15) 0.0366(10) Uani 1 1 d . . . . .
C13 C 0.66453(16) 0.7515(6) 0.69227(15) 0.0390(10) Uani 1 1 d . . . . .
H13 H 0.6522 0.8682 0.6965 0.047 Uiso 1 1 calc R . . . .
C14 C 0.69747(16) 0.6681(5) 0.73121(15) 0.0349(9) Uani 1 1 d . . . . .
H14 H 0.7080 0.7299 0.7620 0.042 Uiso 1 1 calc R . . . .
C9 C 0.71610(15) 0.4972(5) 0.72770(14) 0.0339(9) Uani 1 1 d . . . . .
C8 C 0.75096(16) 0.4152(5) 0.77056(15) 0.0370(10) Uani 1 1 d . . . . .
H8 H 0.7623 0.4881 0.7989 0.044 Uiso 1 1 calc R . . . .
C7 C 0.76890(16) 0.2520(5) 0.77505(15) 0.0367(9) Uani 1 1 d . . . . .
H7 H 0.7564 0.1770 0.7475 0.044 Uiso 1 1 calc R . . . .
C1 C 0.80610(16) 0.1743(5) 0.81802(15) 0.0349(9) Uani 1 1 d . . . . .
C2 C 0.81883(16) -0.0009(5) 0.81740(15) 0.0354(9) Uani 1 1 d . . . . .
H2A H 0.8029 -0.0697 0.7895 0.042 Uiso 1 1 calc R . . . .
C3 C 0.85453(16) -0.0774(5) 0.85698(15) 0.0350(9) Uani 1 1 d . . . . .
C4 C 0.87859(16) 0.0205(5) 0.89834(15) 0.0372(10) Uani 1 1 d . . . . .
H4 H 0.9033 -0.0310 0.9255 0.045 Uiso 1 1 calc R . . . .
C5 C 0.86513(17) 0.1969(5) 0.89846(15) 0.0370(10) Uani 1 1 d . . . . .
C6 C 0.82965(17) 0.2736(5) 0.85936(16) 0.0386(10) Uani 1 1 d . . . . .
H6 H 0.8212 0.3940 0.8605 0.046 Uiso 1 1 calc R . . . .
C10 C 0.69999(16) 0.4109(5) 0.68124(15) 0.0384(10) Uani 1 1 d . . . . .
H10 H 0.7118 0.2936 0.6773 0.046 Uiso 1 1 calc R . . . .
C11 C 0.66743(16) 0.4935(5) 0.64151(15) 0.0381(10) Uani 1 1 d . . . . .
H11 H 0.6574 0.4330 0.6104 0.046 Uiso 1 1 calc R . . . .
O9 O 0.06476(11) 0.3944(3) -0.15834(10) 0.0389(7) Uani 1 1 d . . . . .
C45 C 0.12024(16) 0.4444(5) -0.13530(14) 0.0321(9) Uani 1 1 d . . . . .
C44 C 0.11218(17) 0.5158(5) -0.08774(14) 0.0314(9) Uani 1 1 d . . . . .
C43 C 0.15907(16) 0.5813(5) -0.05719(14) 0.0339(9) Uani 1 1 d . . . . .
H43 H 0.1519 0.6314 -0.0248 0.041 Uiso 1 1 calc R . . . .
C42 C 0.21935(16) 0.5724(5) -0.07550(14) 0.0323(9) Uani 1 1 d . . . . .
C41 C 0.27334(17) 0.6379(5) -0.04586(15) 0.0367(9) Uani 1 1 d . . . . .
H41 H 0.3119 0.6214 -0.0607 0.044 Uiso 1 1 calc R . . . .
C40 C 0.27522(17) 0.7184(5) -0.00029(15) 0.0340(9) Uani 1 1 d . . . . .
H40 H 0.2378 0.7365 0.0162 0.041 Uiso 1 1 calc R . . . .
C39 C 0.33267(17) 0.7787(5) 0.02460(15) 0.0370(9) Uani 1 1 d . . . . .
H39 H 0.3692 0.7576 0.0072 0.044 Uiso 1 1 calc R . . . .
C38 C 0.33914(16) 0.8608(5) 0.06960(14) 0.0314(9) Uani 1 1 d . . . . .
H38 H 0.3043 0.8788 0.0894 0.038 Uiso 1 1 calc R . . . .
C37 C 0.40059(16) 0.9238(5) 0.08865(14) 0.0329(9) Uani 1 1 d . . . . .
N2 N 0.41086(13) 0.9672(4) 0.13773(12) 0.0348(8) Uani 1 1 d . . . . .
C32 C 0.46933(17) 1.0506(6) 0.15583(15) 0.0429(10) Uani 1 1 d . . . . .
H32A H 0.4606 1.1673 0.1692 0.051 Uiso 1 1 calc R . . . .
H32B H 0.4961 1.0639 0.1266 0.051 Uiso 1 1 calc R . . . .
C33 C 0.50260(17) 0.9462(5) 0.19738(16) 0.0417(10) Uani 1 1 d . . . . .
H33A H 0.5406 1.0077 0.2099 0.050 Uiso 1 1 calc R . . . .
H33B H 0.5148 0.8332 0.1833 0.050 Uiso 1 1 calc R . . . .
C34 C 0.46126(18) 0.9179(6) 0.24180(16) 0.0455(11) Uani 1 1 d . . . . .
H34A H 0.4525 1.0301 0.2581 0.055 Uiso 1 1 calc R . . . .
H34B H 0.4825 0.8427 0.2680 0.055 Uiso 1 1 calc R . . . .
O8 O 0.05000(11) 0.5108(4) -0.07819(10) 0.0421(7) Uani 1 1 d . . . . .
C48 C 0.02215(17) 0.4068(5) -0.11837(15) 0.0377(9) Uani 1 1 d . . . . .
H48A H -0.0169 0.4602 -0.1319 0.045 Uiso 1 1 calc R . . . .
H48B H 0.0129 0.2903 -0.1051 0.045 Uiso 1 1 calc R . . . .
C46 C 0.17788(17) 0.4321(5) -0.15453(14) 0.0335(9) Uani 1 1 d . . . . .
H46 H 0.1838 0.3828 -0.1873 0.040 Uiso 1 1 calc R . . . .
C47 C 0.22723(17) 0.4960(5) -0.12327(15) 0.0354(9) Uani 1 1 d . . . . .
H47 H 0.2678 0.4871 -0.1350 0.043 Uiso 1 1 calc R . . . .
O7 O 0.44212(11) 0.9389(4) 0.05723(10) 0.0441(7) Uani 1 1 d . . . . .
C36 C 0.36945(17) 0.9378(6) 0.17915(15) 0.0420(10) Uani 1 1 d . . . . .
H36A H 0.3322 0.8754 0.1654 0.050 Uiso 1 1 calc R . . . .
H36B H 0.3561 1.0504 0.1928 0.050 Uiso 1 1 calc R . . . .
C35 C 0.40095(19) 0.8334(6) 0.22216(15) 0.0490(11) Uani 1 1 d . . . . .
H35A H 0.4095 0.7156 0.2096 0.059 Uiso 1 1 calc R . . . .
H35B H 0.3731 0.8230 0.2508 0.059 Uiso 1 1 calc R . . . .
H2SA H 0.432(2) 0.494(6) 0.4851(8) 0.063(16) Uiso 1 1 d D . . . .
H2SB H 0.4724(10) 0.475(6) 0.4494(18) 0.071(16) Uiso 1 1 d 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
O1S H1SA 0.8700 . ?
O1S H1SB 0.8700 . ?
O5 C31 1.426(5) . ?
O5 C27 1.379(4) . ?
O2S H2SA 0.831(19) . ?
O2S H2SB 0.836(19) . ?
O4 C20 1.266(4) . ?
O6 C31 1.442(5) . ?
O6 C28 1.378(4) . ?
O3S H3SA 0.8700 . ?
O3S H3SB 0.8701 . ?
O3 H3 0.8400 . ?
O3 C12 1.348(5) . ?
O1 H1 0.8400 . ?
O1 C3 1.369(4) . ?
O2 H2 0.8400 . ?
O2 C5 1.372(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C27 C26 1.361(5) . ?
C27 C28 1.394(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.407(5) . ?
C25 C24 1.466(5) . ?
C25 C30 1.397(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.337(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.425(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.329(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.471(5) . ?
C20 N1 1.315(5) . ?
N1 C15 1.474(5) . ?
N1 C19 1.469(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.498(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.522(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.512(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.357(5) . ?
C12 C13 1.392(5) . ?
C12 C11 1.392(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.368(5) . ?
C14 H14 0.9500 . ?
C14 C9 1.386(5) . ?
C9 C8 1.457(5) . ?
C9 C10 1.409(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.324(5) . ?
C7 H7 0.9500 . ?
C7 C1 1.470(5) . ?
C1 C2 1.383(5) . ?
C1 C6 1.396(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.386(5) . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 C6 1.375(5) . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
O9 C45 1.370(4) . ?
O9 C48 1.434(4) . ?
C45 C44 1.376(5) . ?
C45 C46 1.377(5) . ?
C44 C43 1.354(5) . ?
C44 O8 1.386(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.419(5) . ?
C42 C41 1.457(5) . ?
C42 C47 1.397(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.339(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.449(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.334(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.478(5) . ?
C37 N2 1.328(5) . ?
C37 O7 1.257(4) . ?
N2 C32 1.476(5) . ?
N2 C36 1.461(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.501(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.520(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.525(5) . ?
O8 C48 1.427(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C46 H46 0.9500 . ?
C46 C47 1.398(5) . ?
C47 H47 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.512(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1SA O1S H1SB 109.5 . . ?
C27 O5 C31 106.0(3) . . ?
H2SA O2S H2SB 105(4) . . ?
C28 O6 C31 105.1(3) . . ?
H3SA O3S H3SB 109.5 . . ?
C12 O3 H3 109.5 . . ?
C3 O1 H1 109.5 . . ?
C5 O2 H2 109.5 . . ?
O5 C31 O6 107.9(3) . . ?
O5 C31 H31A 110.1 . . ?
O5 C31 H31B 110.1 . . ?
O6 C31 H31A 110.1 . . ?
O6 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
O5 C27 C28 109.3(3) . . ?
C26 C27 O5 128.1(4) . . ?
C26 C27 C28 122.7(3) . . ?
C27 C26 H26 121.3 . . ?
C27 C26 C25 117.4(4) . . ?
C25 C26 H26 121.3 . . ?
C26 C25 C24 121.6(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C24 119.2(3) . . ?
C25 C24 H24 116.1 . . ?
C23 C24 C25 127.8(3) . . ?
C23 C24 H24 116.1 . . ?
C24 C23 H23 118.4 . . ?
C24 C23 C22 123.1(3) . . ?
C22 C23 H23 118.4 . . ?
C23 C22 H22 117.2 . . ?
C21 C22 C23 125.6(4) . . ?
C21 C22 H22 117.2 . . ?
C22 C21 H21 118.8 . . ?
C22 C21 C20 122.4(4) . . ?
C20 C21 H21 118.8 . . ?
O4 C20 C21 119.7(4) . . ?
O4 C20 N1 119.3(3) . . ?
N1 C20 C21 121.0(3) . . ?
C20 N1 C15 121.5(3) . . ?
C20 N1 C19 125.7(3) . . ?
C19 N1 C15 112.7(3) . . ?
N1 C15 H15A 109.3 . . ?
N1 C15 H15B 109.3 . . ?
N1 C15 C16 111.6(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.6(3) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.0(3) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.1(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N1 C19 C18 110.4(3) . . ?
N1 C19 H19A 109.6 . . ?
N1 C19 H19B 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C25 C30 H30 118.8 . . ?
C29 C30 C25 122.4(3) . . ?
C29 C30 H30 118.8 . . ?
C30 C29 H29 121.4 . . ?
C28 C29 C30 117.1(4) . . ?
C28 C29 H29 121.4 . . ?
O6 C28 C27 110.0(3) . . ?
C29 C28 O6 128.9(4) . . ?
C29 C28 C27 121.2(4) . . ?
O3 C12 C13 118.0(4) . . ?
O3 C12 C11 123.2(4) . . ?
C11 C12 C13 118.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C9 122.8(4) . . ?
C9 C14 H14 118.6 . . ?
C14 C9 C8 120.3(4) . . ?
C14 C9 C10 116.7(4) . . ?
C10 C9 C8 122.9(4) . . ?
C9 C8 H8 115.8 . . ?
C7 C8 C9 128.3(4) . . ?
C7 C8 H8 115.8 . . ?
C8 C7 H7 116.5 . . ?
C8 C7 C1 127.1(4) . . ?
C1 C7 H7 116.5 . . ?
C2 C1 C7 119.5(4) . . ?
C2 C1 C6 118.9(4) . . ?
C6 C1 C7 121.5(4) . . ?
C1 C2 H2A 119.6 . . ?
C1 C2 C3 120.9(4) . . ?
C3 C2 H2A 119.6 . . ?
O1 C3 C2 117.7(3) . . ?
O1 C3 C4 121.5(4) . . ?
C2 C3 C4 120.8(4) . . ?
C3 C4 H4 121.2 . . ?
C3 C4 C5 117.6(4) . . ?
C5 C4 H4 121.2 . . ?
O2 C5 C4 119.4(4) . . ?
O2 C5 C6 118.7(4) . . ?
C6 C5 C4 121.9(4) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C45 O9 C48 104.5(3) . . ?
O9 C45 C44 110.7(3) . . ?
O9 C45 C46 127.9(3) . . ?
C44 C45 C46 121.3(4) . . ?
C45 C44 O8 109.0(3) . . ?
C43 C44 C45 123.3(3) . . ?
C43 C44 O8 127.7(3) . . ?
C44 C43 H43 121.3 . . ?
C44 C43 C42 117.4(3) . . ?
C42 C43 H43 121.3 . . ?
C43 C42 C41 122.3(3) . . ?
C47 C42 C43 118.8(3) . . ?
C47 C42 C41 118.9(3) . . ?
C42 C41 H41 116.0 . . ?
C40 C41 C42 127.9(3) . . ?
C40 C41 H41 116.0 . . ?
C41 C40 H40 119.1 . . ?
C41 C40 C39 121.9(4) . . ?
C39 C40 H40 119.1 . . ?
C40 C39 H39 116.9 . . ?
C38 C39 C40 126.2(4) . . ?
C38 C39 H39 116.9 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
N2 C37 C38 120.3(3) . . ?
O7 C37 C38 118.6(3) . . ?
O7 C37 N2 121.1(3) . . ?
C37 N2 C32 120.8(3) . . ?
C37 N2 C36 126.5(3) . . ?
C36 N2 C32 112.7(3) . . ?
N2 C32 H32A 109.4 . . ?
N2 C32 H32B 109.4 . . ?
N2 C32 C33 111.4(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C32 C33 C34 110.2(3) . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.8(3) . . ?
H34A C34 H34B 108.2 . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C44 O8 C48 105.1(3) . . ?
O9 C48 H48A 110.1 . . ?
O9 C48 H48B 110.1 . . ?
O8 C48 O9 107.9(3) . . ?
O8 C48 H48A 110.1 . . ?
O8 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
C45 C46 H46 121.8 . . ?
C45 C46 C47 116.4(3) . . ?
C47 C46 H46 121.8 . . ?
C42 C47 C46 122.7(3) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
N2 C36 H36A 109.4 . . ?
N2 C36 H36B 109.4 . . ?
N2 C36 C35 111.1(3) . . ?
H36A C36 H36B 108.0 . . ?
C35 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C34 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 C34 111.3(3) . . ?
C36 C35 H35A 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?

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
O5 C27 C26 C25 -179.8(4) . . . . ?
O5 C27 C28 O6 -0.2(4) . . . . ?
O5 C27 C28 C29 178.7(3) . . . . ?
O4 C20 N1 C15 5.3(6) . . . . ?
O4 C20 N1 C19 -171.1(4) . . . . ?
O3 C12 C13 C14 -178.9(3) . . . . ?
O3 C12 C11 C10 179.5(3) . . . . ?
O1 C3 C4 C5 -179.6(3) . . . . ?
O2 C5 C6 C1 -179.5(3) . . . . ?
C31 O5 C27 C26 -171.0(4) . . . . ?
C31 O5 C27 C28 8.3(4) . . . . ?
C31 O6 C28 C27 -7.9(4) . . . . ?
C31 O6 C28 C29 173.3(4) . . . . ?
C27 O5 C31 O6 -13.2(4) . . . . ?
C27 C26 C25 C24 -178.2(3) . . . . ?
C27 C26 C25 C30 0.6(5) . . . . ?
C26 C27 C28 O6 179.2(4) . . . . ?
C26 C27 C28 C29 -2.0(6) . . . . ?
C26 C25 C24 C23 -8.5(6) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
C25 C24 C23 C22 178.4(4) . . . . ?
C25 C30 C29 C28 0.3(6) . . . . ?
C24 C25 C30 C29 177.5(4) . . . . ?
C24 C23 C22 C21 177.8(4) . . . . ?
C23 C22 C21 C20 -179.8(4) . . . . ?
C22 C21 C20 O4 7.5(6) . . . . ?
C22 C21 C20 N1 -172.9(4) . . . . ?
C21 C20 N1 C15 -174.4(4) . . . . ?
C21 C20 N1 C19 9.2(6) . . . . ?
C20 N1 C15 C16 -119.4(4) . . . . ?
C20 N1 C19 C18 119.7(4) . . . . ?
N1 C15 C16 C17 -54.8(4) . . . . ?
C15 N1 C19 C18 -57.0(4) . . . . ?
C15 C16 C17 C18 53.6(4) . . . . ?
C16 C17 C18 C19 -54.1(4) . . . . ?
C17 C18 C19 N1 55.2(4) . . . . ?
C19 N1 C15 C16 57.5(4) . . . . ?
C30 C25 C24 C23 172.7(4) . . . . ?
C30 C29 C28 O6 179.9(4) . . . . ?
C30 C29 C28 C27 1.3(6) . . . . ?
C28 O6 C31 O5 13.0(4) . . . . ?
C28 C27 C26 C25 1.0(6) . . . . ?
C12 C13 C14 C9 -0.8(5) . . . . ?
C13 C12 C11 C10 0.3(5) . . . . ?
C13 C14 C9 C8 -179.8(3) . . . . ?
C13 C14 C9 C10 0.6(5) . . . . ?
C14 C9 C8 C7 175.3(3) . . . . ?
C14 C9 C10 C11 0.1(5) . . . . ?
C9 C8 C7 C1 177.5(3) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C8 C7 C1 C2 177.6(4) . . . . ?
C8 C7 C1 C6 -3.2(5) . . . . ?
C7 C1 C2 C3 179.0(3) . . . . ?
C7 C1 C6 C5 -178.9(3) . . . . ?
C1 C2 C3 O1 179.9(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C1 C6 C5 0.3(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 O2 179.1(3) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C10 C9 C8 C7 -5.1(6) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
O9 C45 C44 C43 -177.8(3) . . . . ?
O9 C45 C44 O8 1.1(4) . . . . ?
O9 C45 C46 C47 178.9(3) . . . . ?
C45 O9 C48 O8 16.9(4) . . . . ?
C45 C44 C43 C42 -1.0(6) . . . . ?
C45 C44 O8 C48 9.5(4) . . . . ?
C45 C46 C47 C42 -1.5(5) . . . . ?
C44 C45 C46 C47 -0.1(5) . . . . ?
C44 C43 C42 C41 -179.7(3) . . . . ?
C44 C43 C42 C47 -0.6(5) . . . . ?
C44 O8 C48 O9 -16.3(4) . . . . ?
C43 C44 O8 C48 -171.6(4) . . . . ?
C43 C42 C41 C40 -2.7(6) . . . . ?
C43 C42 C47 C46 1.8(5) . . . . ?
C42 C41 C40 C39 -179.3(4) . . . . ?
C41 C42 C47 C46 -179.0(3) . . . . ?
C41 C40 C39 C38 179.5(4) . . . . ?
C40 C39 C38 C37 -176.3(3) . . . . ?
C39 C38 C37 N2 -163.7(4) . . . . ?
C39 C38 C37 O7 17.9(5) . . . . ?
C38 C37 N2 C32 -172.3(3) . . . . ?
C38 C37 N2 C36 9.2(6) . . . . ?
C37 N2 C32 C33 -121.6(4) . . . . ?
C37 N2 C36 C35 123.0(4) . . . . ?
N2 C32 C33 C34 -56.7(4) . . . . ?
N2 C36 C35 C34 54.8(5) . . . . ?
C32 N2 C36 C35 -55.6(5) . . . . ?
C32 C33 C34 C35 55.7(5) . . . . ?
C33 C34 C35 C36 -55.0(5) . . . . ?
O8 C44 C43 C42 -179.7(3) . . . . ?
C48 O9 C45 C44 -11.1(4) . . . . ?
C48 O9 C45 C46 169.8(4) . . . . ?
C46 C45 C44 C43 1.3(6) . . . . ?
C46 C45 C44 O8 -179.7(3) . . . . ?
C47 C42 C41 C40 178.2(4) . . . . ?
O7 C37 N2 C32 6.1(6) . . . . ?
O7 C37 N2 C36 -172.4(4) . . . . ?
C36 N2 C32 C33 57.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
