# Electronic Supplementary Material (ESI) for ChemComm.
# 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).
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1577176'
_audit_update_record             
;
2017-09-29 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_1a                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: The missing FCF reflections below theta(min) were probably
caused by the too high beamstop theta-min limit set. 
;
# end Validation Reply Form
_audit_creation_date             2017-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H104 O12'
_chemical_formula_sum            'C80 H104 O12'
_chemical_formula_weight         1257.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H50 O4 N4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.8502(5)
_cell_length_b                   9.25277(17)
_cell_length_c                   20.4322(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.169(3)
_cell_angle_gamma                90
_cell_volume                     3422.75(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.1890
_cell_measurement_theta_min      3.2330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.987
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3063
_exptl_crystal_size_mid          0.1467
_exptl_crystal_size_min          0.0903
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20660
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.393
_diffrn_reflns_theta_min         3.026
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -19.00   24.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7586  -99.0000    0.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   39.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8523  -57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   87.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8523   57.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
  4 omega  -51.00   39.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8523  -57.0000   90.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0144575000
_diffrn_orient_matrix_UB_12      -0.0390886000
_diffrn_orient_matrix_UB_13      -0.0307004000
_diffrn_orient_matrix_UB_21      -0.0046197000
_diffrn_orient_matrix_UB_22      0.0655205000
_diffrn_orient_matrix_UB_23      -0.0187438000
_diffrn_orient_matrix_UB_31      0.0361227000
_diffrn_orient_matrix_UB_32      -0.0073110000
_diffrn_orient_matrix_UB_33      -0.0037132000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5352
_reflns_number_total             7487
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    ?
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.025
_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)+(0.0374P)²+1.6568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1123
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B),
 C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C15(H15), C16(H16), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40(H40A,H40B,
 H40C)
;
_atom_sites_solution_hydrogens   geom
_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
C1 C 0.48737(9) 0.62186(18) 0.91393(9) 0.0205(4) Uani 1 1 d . . . . .
C2 C 0.53428(9) 0.67438(18) 0.97558(8) 0.0209(4) Uani 1 1 d . . . . .
H2 H 0.5147 0.6959 1.0126 0.025 Uiso 1 1 calc R . . . .
C3 C 0.60784(9) 0.69451(18) 0.98236(8) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.6390 0.7276 1.0246 0.023 Uiso 1 1 calc R . . . .
C4 C 0.63865(9) 0.66715(17) 0.92783(8) 0.0181(3) Uani 1 1 d . . . . .
C5 C 0.59069(9) 0.61458(17) 0.86535(8) 0.0185(3) Uani 1 1 d . . . . .
C6 C 0.51451(9) 0.58945(17) 0.85933(8) 0.0188(3) Uani 1 1 d . . . . .
C7 C 0.62132(9) 0.59155(18) 0.81022(8) 0.0211(4) Uani 1 1 d . . . . .
H7 H 0.5910 0.5536 0.7686 0.025 Uiso 1 1 calc R . . . .
C8 C 0.69348(9) 0.62274(19) 0.81577(8) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.7123 0.6090 0.7777 0.028 Uiso 1 1 calc R . . . .
C9 C 0.74056(9) 0.67537(19) 0.87767(8) 0.0212(4) Uani 1 1 d . . . . .
C10 C 0.71482(9) 0.69530(17) 0.93376(8) 0.0184(3) Uani 1 1 d . . . . .
C11 C 0.46298(9) 0.52993(18) 0.79488(8) 0.0211(4) Uani 1 1 d . . . . .
H11A H 0.4127 0.5205 0.8005 0.025 Uiso 1 1 calc R . . . .
H11B H 0.4606 0.5973 0.7567 0.025 Uiso 1 1 calc R . . . .
C12 C 0.42970(9) 0.29672(18) 0.74569(8) 0.0191(3) Uani 1 1 d . . . . .
H12A H 0.4479 0.2287 0.7167 0.023 Uiso 1 1 calc R . . . .
H12B H 0.3893 0.3544 0.7157 0.023 Uiso 1 1 calc R . . . .
C13 C 0.39952(9) 0.21165(17) 0.79528(8) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.44667(9) 0.11070(18) 0.83529(8) 0.0187(3) Uani 1 1 d . . . . .
C15 C 0.42443(9) 0.02593(18) 0.88333(8) 0.0207(4) Uani 1 1 d . . . . .
H15 H 0.4575 -0.0426 0.9103 0.025 Uiso 1 1 calc R . . . .
C16 C 0.35505(9) 0.04259(18) 0.89096(8) 0.0198(4) Uani 1 1 d . . . . .
H16 H 0.3407 -0.0148 0.9237 0.024 Uiso 1 1 calc R . . . .
C17 C 0.30407(9) 0.14298(17) 0.85151(8) 0.0168(3) Uani 1 1 d . . . . .
C18 C 0.32712(9) 0.22921(17) 0.80285(8) 0.0167(3) Uani 1 1 d . . . . .
C19 C 0.27513(9) 0.33038(18) 0.76482(8) 0.0187(3) Uani 1 1 d . . . . .
H19 H 0.2887 0.3890 0.7320 0.022 Uiso 1 1 calc R . . . .
C20 C 0.20632(9) 0.34652(18) 0.77364(8) 0.0200(4) Uani 1 1 d . . . . .
H20 H 0.1729 0.4150 0.7470 0.024 Uiso 1 1 calc R . . . .
C21 C 0.18476(9) 0.26124(18) 0.82244(8) 0.0176(3) Uani 1 1 d . . . . .
C22 C 0.23217(9) 0.16063(17) 0.86096(8) 0.0172(3) Uani 1 1 d . . . . .
C23 C 0.37888(9) 0.65322(19) 0.95341(9) 0.0220(4) Uani 1 1 d . . . . .
H23A H 0.3906 0.7567 0.9630 0.026 Uiso 1 1 calc R . . . .
H23B H 0.3961 0.5983 0.9965 0.026 Uiso 1 1 calc R . . . .
C24 C 0.29675(9) 0.6327(2) 0.92258(9) 0.0240(4) Uani 1 1 d . . . . .
H24A H 0.2868 0.5306 0.9086 0.029 Uiso 1 1 calc R . . . .
H24B H 0.2800 0.6936 0.8813 0.029 Uiso 1 1 calc R . . . .
C25 C 0.25308(9) 0.6724(2) 0.97235(9) 0.0250(4) Uani 1 1 d . . . . .
H25A H 0.2635 0.7741 0.9868 0.030 Uiso 1 1 calc R . . . .
H25B H 0.2694 0.6106 1.0134 0.030 Uiso 1 1 calc R . . . .
C26 C 0.17034(10) 0.6537(2) 0.94123(10) 0.0336(5) Uani 1 1 d . . . . .
H26A H 0.1443 0.6804 0.9748 0.050 Uiso 1 1 calc GR . . . .
H26B H 0.1596 0.5526 0.9277 0.050 Uiso 1 1 calc GR . . . .
H26C H 0.1538 0.7160 0.9011 0.050 Uiso 1 1 calc GR . . . .
C27 C 0.76624(9) 0.74236(18) 1.00072(8) 0.0196(4) Uani 1 1 d . . . . .
H27A H 0.7621 0.6751 1.0371 0.023 Uiso 1 1 calc R . . . .
H27B H 0.8178 0.7396 0.9980 0.023 Uiso 1 1 calc R . . . .
C28 C 0.21033(9) 0.07444(18) 0.91517(8) 0.0187(4) Uani 1 1 d . . . . .
H28A H 0.1571 0.0896 0.9102 0.022 Uiso 1 1 calc R . . . .
H28B H 0.2179 -0.0296 0.9081 0.022 Uiso 1 1 calc R . . . .
C29 C 0.83714(10) 0.7318(2) 0.82537(9) 0.0294(4) Uani 1 1 d . . . . .
H29A H 0.8048 0.8048 0.7962 0.035 Uiso 1 1 calc R . . . .
H29B H 0.8347 0.6416 0.7988 0.035 Uiso 1 1 calc R . . . .
C30 C 0.91580(10) 0.7866(2) 0.84860(10) 0.0297(4) Uani 1 1 d . . . . .
H30A H 0.9465 0.7132 0.8789 0.036 Uiso 1 1 calc R . . . .
H30B H 0.9347 0.7966 0.8082 0.036 Uiso 1 1 calc R . . . .
C31 C 0.92513(10) 0.9294(2) 0.88581(10) 0.0316(4) Uani 1 1 d . . . . .
H31A H 0.9069 0.9203 0.9266 0.038 Uiso 1 1 calc R . . . .
H31B H 0.8950 1.0038 0.8557 0.038 Uiso 1 1 calc R . . . .
C32 C 1.00576(10) 0.9778(2) 0.90762(11) 0.0368(5) Uani 1 1 d . . . . .
H32A H 1.0359 0.9037 0.9369 0.055 Uiso 1 1 calc GR . . . .
H32B H 1.0099 1.0689 0.9328 0.055 Uiso 1 1 calc GR . . . .
H32C H 1.0232 0.9918 0.8671 0.055 Uiso 1 1 calc GR . . . .
C33 C 0.57071(9) 0.0193(2) 0.87400(9) 0.0277(4) Uani 1 1 d . . . . .
H33A H 0.5590 -0.0851 0.8720 0.033 Uiso 1 1 calc R . . . .
H33B H 0.5733 0.0551 0.9203 0.033 Uiso 1 1 calc R . . . .
C34 C 0.64363(9) 0.0436(2) 0.85873(10) 0.0274(4) Uani 1 1 d . . . . .
H34A H 0.6416 -0.0014 0.8143 0.033 Uiso 1 1 calc R . . . .
H34B H 0.6831 -0.0055 0.8940 0.033 Uiso 1 1 calc R . . . .
C35 C 0.66359(9) 0.2019(2) 0.85640(10) 0.0294(4) Uani 1 1 d . . . . .
H35A H 0.6520 0.2534 0.8946 0.035 Uiso 1 1 calc R . . . .
H35B H 0.6332 0.2449 0.8133 0.035 Uiso 1 1 calc R . . . .
C36 C 0.74525(10) 0.2228(3) 0.86117(11) 0.0389(5) Uani 1 1 d . . . . .
H36A H 0.7755 0.1832 0.9045 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.7557 0.3261 0.8589 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.7569 0.1724 0.8233 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.06519(9) 0.37806(19) 0.79615(9) 0.0219(4) Uani 1 1 d . . . . .
H37A H 0.0536 0.3561 0.7469 0.026 Uiso 1 1 calc R . . . .
H37B H 0.0859 0.4770 0.8039 0.026 Uiso 1 1 calc R . . . .
C38 C -0.00385(9) 0.3668(2) 0.82001(9) 0.0253(4) Uani 1 1 d . . . . .
H38A H -0.0237 0.2674 0.8113 0.030 Uiso 1 1 calc R . . . .
H38B H -0.0416 0.4338 0.7927 0.030 Uiso 1 1 calc R . . . .
C39 C 0.00849(10) 0.4014(2) 0.89509(9) 0.0288(4) Uani 1 1 d . . . . .
H39A H 0.0259 0.5024 0.9037 0.035 Uiso 1 1 calc R . . . .
H39B H 0.0477 0.3374 0.9226 0.035 Uiso 1 1 calc R . . . .
C40 C -0.06130(11) 0.3822(2) 0.91802(11) 0.0392(5) Uani 1 1 d . . . . .
H40A H -0.0504 0.4038 0.9668 0.059 Uiso 1 1 calc GR . . . .
H40B H -0.0787 0.2822 0.9098 0.059 Uiso 1 1 calc GR . . . .
H40C H -0.0997 0.4481 0.8923 0.059 Uiso 1 1 calc GR . . . .
O1 O 0.48851(6) 0.39137(12) 0.77964(6) 0.0214(3) Uani 1 1 d . . . . .
O2 O 0.74827(6) 0.88639(12) 1.01706(5) 0.0191(3) Uani 1 1 d . . . . .
O3 O 0.41328(6) 0.60032(14) 0.90404(6) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.81391(6) 0.70540(15) 0.88536(6) 0.0279(3) Uani 1 1 d . . . . .
O5 O 0.51459(6) 0.09629(13) 0.82403(6) 0.0216(3) Uani 1 1 d . . . . .
O6 O 0.11724(6) 0.27509(13) 0.83484(6) 0.0212(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.409(2) . ?
C1 C6 1.383(2) . ?
C1 O3 1.3690(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.367(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C4 C5 1.429(2) . ?
C4 C10 1.431(2) . ?
C5 C6 1.426(2) . ?
C5 C7 1.418(2) . ?
C6 C11 1.506(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(2) . ?
C9 C10 1.376(2) . ?
C9 O4 1.3759(19) . ?
C10 C27 1.504(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 O1 1.4337(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(2) . ?
C12 O1 1.4313(19) . ?
C13 C14 1.388(2) . ?
C13 C18 1.425(2) . ?
C14 C15 1.408(2) . ?
C14 O5 1.3688(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.368(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.416(2) . ?
C17 C18 1.433(2) . ?
C17 C22 1.431(2) . ?
C18 C19 1.420(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.417(2) . ?
C21 C22 1.376(2) . ?
C21 O6 1.3710(18) . ?
C22 C28 1.512(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(2) . ?
C23 O3 1.4290(19) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.521(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.521(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 O2 1.4370(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O2 1.4340(19) 3_667 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.513(2) . ?
C29 O4 1.433(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.527(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(2) . ?
C33 O5 1.438(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.516(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.527(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.515(2) . ?
C37 O6 1.4365(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.520(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O2 C28 1.4340(19) 3_667 ?

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
C6 C1 C2 120.99(15) . . ?
O3 C1 C2 122.87(14) . . ?
O3 C1 C6 116.14(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.26(15) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.52(15) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 117.90(14) . . ?
C3 C4 C10 121.53(15) . . ?
C5 C4 C10 120.54(14) . . ?
C6 C5 C4 120.28(14) . . ?
C7 C5 C4 117.70(14) . . ?
C7 C5 C6 122.01(15) . . ?
C1 C6 C5 119.00(15) . . ?
C1 C6 C11 119.41(14) . . ?
C5 C6 C11 121.59(14) . . ?
C5 C7 H7 119.4 . . ?
C8 C7 C5 121.29(15) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.69(15) . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.81(15) . . ?
C10 C9 O4 117.01(15) . . ?
O4 C9 C8 122.16(14) . . ?
C4 C10 C27 120.47(14) . . ?
C9 C10 C4 118.91(15) . . ?
C9 C10 C27 120.60(14) . . ?
C6 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
O1 C11 C6 110.07(13) . . ?
O1 C11 H11A 109.6 . . ?
O1 C11 H11B 109.6 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
O1 C12 H12A 109.2 . . ?
O1 C12 H12B 109.2 . . ?
O1 C12 C13 112.23(13) . . ?
C14 C13 C12 116.48(14) . . ?
C14 C13 C18 119.24(14) . . ?
C18 C13 C12 124.28(14) . . ?
C13 C14 C15 121.28(15) . . ?
O5 C14 C13 116.24(14) . . ?
O5 C14 C15 122.46(14) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.75(15) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.86(15) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C18 118.12(14) . . ?
C16 C17 C22 121.09(14) . . ?
C22 C17 C18 120.77(14) . . ?
C13 C18 C17 119.75(14) . . ?
C19 C18 C13 123.48(14) . . ?
C19 C18 C17 116.77(14) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 C18 122.38(15) . . ?
C20 C19 H19 118.8 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.05(15) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.75(15) . . ?
O6 C21 C20 122.74(14) . . ?
O6 C21 C22 116.49(14) . . ?
C17 C22 C28 120.01(14) . . ?
C21 C22 C17 119.28(14) . . ?
C21 C22 C28 120.65(14) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
O3 C23 H23A 110.5 . . ?
O3 C23 H23B 110.5 . . ?
O3 C23 C24 106.03(13) . . ?
C23 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
C23 C24 C25 111.92(14) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C24 C25 C26 112.08(15) . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C27 H27A 109.6 . . ?
C10 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O2 C27 C10 110.23(13) . . ?
O2 C27 H27A 109.6 . . ?
O2 C27 H27B 109.6 . . ?
C22 C28 H28A 109.0 . . ?
C22 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O2 C28 C22 112.84(13) 3_667 . ?
O2 C28 H28A 109.0 3_667 . ?
O2 C28 H28B 109.0 3_667 . ?
H29A C29 H29B 108.5 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
O4 C29 H29A 110.3 . . ?
O4 C29 H29B 110.3 . . ?
O4 C29 C30 107.16(14) . . ?
C29 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C31 C30 C29 114.67(15) . . ?
C31 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C30 C31 C32 111.73(16) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H33A C33 H33B 108.4 . . ?
C34 C33 H33A 110.1 . . ?
C34 C33 H33B 110.1 . . ?
O5 C33 H33A 110.1 . . ?
O5 C33 H33B 110.1 . . ?
O5 C33 C34 108.19(14) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C33 C34 C35 113.48(15) . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C34 C35 C36 112.01(16) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
O6 C37 H37A 110.3 . . ?
O6 C37 H37B 110.3 . . ?
O6 C37 C38 107.07(13) . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C37 C38 C39 113.98(14) . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C38 C39 C40 112.51(15) . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 O1 C11 113.01(12) . . ?
C28 O2 C27 111.01(12) 3_667 . ?
C1 O3 C23 119.40(13) . . ?
C9 O4 C29 118.27(13) . . ?
C14 O5 C33 117.82(13) . . ?
C21 O6 C37 119.16(12) . . ?

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
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C6 C11 O1 -121.07(16) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C2 C1 C6 C11 178.44(15) . . . . ?
C2 C1 O3 C23 10.0(2) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C2 C3 C4 C10 176.71(16) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C3 C4 C5 C7 178.11(15) . . . . ?
C3 C4 C10 C9 -175.87(16) . . . . ?
C3 C4 C10 C27 5.6(2) . . . . ?
C4 C5 C6 C1 2.4(2) . . . . ?
C4 C5 C6 C11 -178.17(15) . . . . ?
C4 C5 C7 C8 -2.0(2) . . . . ?
C4 C10 C27 O2 -69.53(19) . . . . ?
C5 C4 C10 C9 2.1(2) . . . . ?
C5 C4 C10 C27 -176.43(15) . . . . ?
C5 C6 C11 O1 59.5(2) . . . . ?
C5 C7 C8 C9 1.8(3) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 C1 O3 C23 -169.74(14) . . . . ?
C6 C5 C7 C8 176.78(16) . . . . ?
C6 C11 O1 C12 148.51(13) . . . . ?
C7 C5 C6 C1 -176.39(15) . . . . ?
C7 C5 C6 C11 3.0(2) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C8 C9 O4 178.80(16) . . . . ?
C8 C9 C10 C4 -2.4(2) . . . . ?
C8 C9 C10 C27 176.13(16) . . . . ?
C8 C9 O4 C29 21.6(2) . . . . ?
C9 C10 C27 O2 111.99(17) . . . . ?
C10 C4 C5 C6 -178.75(15) . . . . ?
C10 C4 C5 C7 0.1(2) . . . . ?
C10 C9 O4 C29 -160.00(16) . . . . ?
C10 C27 O2 C28 171.89(12) . . . 3_667 ?
C12 C13 C14 C15 179.76(15) . . . . ?
C12 C13 C14 O5 -1.8(2) . . . . ?
C12 C13 C18 C17 -179.95(14) . . . . ?
C12 C13 C18 C19 -0.7(2) . . . . ?
C13 C12 O1 C11 -87.33(16) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C13 C14 O5 C33 165.85(15) . . . . ?
C13 C18 C19 C20 -179.12(16) . . . . ?
C14 C13 C18 C17 0.1(2) . . . . ?
C14 C13 C18 C19 179.39(15) . . . . ?
C14 C15 C16 C17 0.3(2) . . . . ?
C15 C14 O5 C33 -15.8(2) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C15 C16 C17 C22 -178.97(15) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C16 C17 C18 C19 -179.08(14) . . . . ?
C16 C17 C22 C21 178.82(15) . . . . ?
C16 C17 C22 C28 1.8(2) . . . . ?
C17 C18 C19 C20 0.2(2) . . . . ?
C17 C22 C28 O2 66.66(19) . . . 3_667 ?
C18 C13 C14 C15 -0.3(2) . . . . ?
C18 C13 C14 O5 178.13(14) . . . . ?
C18 C17 C22 C21 0.3(2) . . . . ?
C18 C17 C22 C28 -176.69(14) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C20 C21 C22 -0.6(2) . . . . ?
C19 C20 C21 O6 178.28(15) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C20 C21 C22 C28 177.27(15) . . . . ?
C20 C21 O6 C37 1.2(2) . . . . ?
C21 C22 C28 O2 -110.35(17) . . . 3_667 ?
C22 C17 C18 C13 178.78(14) . . . . ?
C22 C17 C18 C19 -0.6(2) . . . . ?
C22 C21 O6 C37 -179.84(14) . . . . ?
C23 C24 C25 C26 179.30(16) . . . . ?
C24 C23 O3 C1 171.57(14) . . . . ?
C29 C30 C31 C32 -179.97(16) . . . . ?
C30 C29 O4 C9 170.44(15) . . . . ?
C33 C34 C35 C36 163.76(16) . . . . ?
C34 C33 O5 C14 -168.47(14) . . . . ?
C37 C38 C39 C40 -177.35(16) . . . . ?
C38 C37 O6 C21 178.97(13) . . . . ?
O1 C12 C13 C14 -66.91(19) . . . . ?
O1 C12 C13 C18 113.13(16) . . . . ?
O3 C1 C2 C3 -179.63(16) . . . . ?
O3 C1 C6 C5 177.67(14) . . . . ?
O3 C1 C6 C11 -1.8(2) . . . . ?
O3 C23 C24 C25 174.95(14) . . . . ?
O4 C9 C10 C4 179.21(15) . . . . ?
O4 C9 C10 C27 -2.3(2) . . . . ?
O4 C29 C30 C31 -63.8(2) . . . . ?
O5 C14 C15 C16 -178.22(15) . . . . ?
O5 C33 C34 C35 56.2(2) . . . . ?
O6 C21 C22 C17 -178.72(14) . . . . ?
O6 C21 C22 C28 -1.7(2) . . . . ?
O6 C37 C38 C39 60.95(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 13 3 0.0590 3.0000 13.0000 3.0000 -0.6436 0.7817 0.0022
8 -12 -8 0.0697 8.0000 -12.0000 -8.0000 0.5990 -0.6733 0.4064
-16 -10 3 0.0846 -16.0000 -10.0000 3.0000 0.5301 -0.6375 -0.5160
-25 5 11 0.1328 -25.0000 5.0000 11.0000 -0.1717 0.2369 -0.9805
26 -1 -11 0.1443 26.0000 -1.0000 -11.0000 0.0009 0.0205 0.9873
12 -2 20 0.0426 12.0000 -2.0000 20.0000 -0.7093 -0.5614 0.3738
-10 2 -22 0.0394 -10.0000 2.0000 -22.0000 0.7418 0.5896 -0.2942
-10 -1 29 0.0975 -10.0000 -1.0000 29.0000 -0.7066 -0.5629 -0.4616
4 8 -23 0.0932 4.0000 8.0000 -23.0000 0.3356 0.9368 0.1714
-6 -7 -21 0.0576 -6.0000 -7.0000 -21.0000 1.0051 -0.0373 -0.0876
-15 -6 -15 0.0667 -15.0000 -6.0000 -15.0000 0.9119 -0.0427 -0.4423
4 -7 -24 0.0903 4.0000 -7.0000 -24.0000 0.9526 -0.0273 0.2848
7 2 24 0.0482 7.0000 2.0000 24.0000 -0.9162 -0.3511 0.1491
15 1 18 0.0557 15.0000 1.0000 18.0000 -0.8086 -0.3412 0.4677

_olex2_submission_special_instructions 'No special instructions were received'
