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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1844453'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 O12'
_chemical_formula_sum            'C66 H64 O12'
_chemical_formula_weight         1049.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3274(4)
_cell_length_b                   12.0859(5)
_cell_length_c                   12.4207(5)
_cell_angle_alpha                110.921(2)
_cell_angle_beta                 90.774(2)
_cell_angle_gamma                98.445(3)
_cell_volume                     1290.40(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6974
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      59.06
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0648 before and 0.0491 after correction. The Ratio of minimum to maximum transmission is 0.9179. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12607
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        59.098
_diffrn_reflns_theta_max         59.098
_diffrn_reflns_theta_min         3.820
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2974
_reflns_number_total             3701
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.052
_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)+(0.0430P)²+0.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6B-C30B
 1.52 with sigma of 0.02
 O6A-C30A
 1.52 with sigma of 0.02
 C30B-C31B
 1.52 with sigma of 0.02
 C31B-C32B
 1.52 with sigma of 0.02
 C32B-C33B
 1.52 with sigma of 0.02
 C33A-C32A
 1.52 with sigma of 0.02
 C32A-C31A
 1.52 with sigma of 0.02
 C31A-C30A
 1.52 with sigma of 0.02
 O6B-C31B
 2.54 with sigma of 0.04
 C30B-C32B
 2.54 with sigma of 0.04
 C31B-C33B
 2.54 with sigma of 0.04
 O6A-C31A
 2.54 with sigma of 0.04
 C30A-C32A
 2.54 with sigma of 0.04
 C31A-C33A
 2.54 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O6A) = Uanis(O6B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
4. Others
 Sof(C30B)=Sof(H30C)=Sof(H30D)=Sof(C31B)=Sof(H31C)=Sof(H31D)=Sof(C32B)=
 Sof(H32C)=Sof(H32D)=Sof(C33B)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(O6B)=1-FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(H30B)=Sof(C31A)=Sof(H31A)=Sof(H31B)=Sof(C32A)=
 Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(O6A)=FVAR(1)
 Fixed Sof: H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5) O5A(0.5) O5B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C30A(H30A,H30B), C30B(H30C,H30D), C31A(H31A,H31B), C31B(H31C,
 H31D), C32A(H32A,H32B), C32B(H32C,H32D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C21(H21), C22(H22), C26(H26), C27(H27)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33A(H33A,H33B,H33C), C33B(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2283(2) 0.98417(18) 0.85951(17) 0.0275(5) Uani 1 1 d . . . . .
H1 H 0.1652 1.0384 0.9101 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3752(2) 1.05651(17) 0.86682(16) 0.0246(5) Uani 1 1 d . . . . .
H2A H 0.4174 1.0907 0.9477 0.030 Uiso 1 1 calc R . . . .
H2B H 0.3677 1.1234 0.8398 0.030 Uiso 1 1 calc R . . . .
C3 C 0.4708(2) 0.97287(16) 0.79035(15) 0.0210(4) Uani 1 1 d . . . . .
H3 H 0.5708 1.0171 0.7923 0.025 Uiso 1 1 calc R . . . .
C4 C 0.3547(2) 0.83203(17) 0.87976(15) 0.0242(5) Uani 1 1 d . . . . .
C5 C 0.4759(2) 0.86995(16) 0.83344(15) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.5962(2) 0.80653(16) 0.82293(14) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.7329(2) 0.84737(17) 0.79125(15) 0.0234(4) Uani 1 1 d . . . . .
H7 H 0.7477 0.9224 0.7811 0.028 Uiso 1 1 calc R . . . .
C8 C 0.8445(2) 0.78283(17) 0.77462(17) 0.0279(5) Uani 1 1 d . . . . .
H8 H 0.9351 0.8133 0.7536 0.033 Uiso 1 1 calc R . . . .
C9 C 0.8253(2) 0.67132(17) 0.78859(16) 0.0267(5) Uani 1 1 d . . . . .
C10 C 0.6998(2) 0.63229(16) 0.82965(15) 0.0244(5) Uani 1 1 d . . . . .
C11 C 0.5831(2) 0.69968(16) 0.84915(15) 0.0223(4) Uani 1 1 d . . . . .
C12 C 0.4524(2) 0.66385(17) 0.89322(16) 0.0264(5) Uani 1 1 d . . . . .
H12 H 0.4412 0.5928 0.9106 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3427(2) 0.72979(18) 0.91105(16) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.2579 0.7070 0.9446 0.034 Uiso 1 1 calc R . . . .
C14 C 1.0406(2) 0.62206(18) 0.69146(18) 0.0326(5) Uani 1 1 d . . . . .
H14A H 1.1086 0.6963 0.7356 0.039 Uiso 1 1 calc R . . . .
H14B H 0.9953 0.6334 0.6244 0.039 Uiso 1 1 calc R . . . .
C15 C 1.1217(2) 0.51755(18) 0.65036(19) 0.0330(5) Uani 1 1 d . . . . .
H15A H 1.0522 0.4432 0.6095 0.040 Uiso 1 1 calc R . . . .
H15B H 1.1687 0.5082 0.7179 0.040 Uiso 1 1 calc R . . . .
C16 C 1.2371(2) 0.53470(18) 0.5694(2) 0.0367(5) Uani 1 1 d . . . . .
H16A H 1.3087 0.6073 0.6115 0.044 Uiso 1 1 calc R . . . .
H16B H 1.1904 0.5478 0.5039 0.044 Uiso 1 1 calc R . . . .
C17 C 1.3166(2) 0.42701(19) 0.5223(2) 0.0409(6) Uani 1 1 d . . . . .
H17A H 1.3818 0.4384 0.4646 0.061 Uiso 1 1 calc GR . . . .
H17B H 1.2455 0.3537 0.4864 0.061 Uiso 1 1 calc GR . . . .
H17C H 1.3733 0.4199 0.5858 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.6830(2) 0.51646(17) 0.85026(17) 0.0300(5) Uani 1 1 d . . . . .
H18A H 0.7795 0.4999 0.8685 0.036 Uiso 0.5 1 calc R . P . .
H18B H 0.6230 0.5216 0.9165 0.036 Uiso 0.5 1 calc R . P . .
C19 C 0.5916(3) 0.30954(18) 0.75491(19) 0.0420(6) Uani 1 1 d . . . . .
H19A H 0.5306 0.3080 0.8191 0.050 Uiso 0.5 1 calc R . P . .
H19B H 0.6849 0.2845 0.7673 0.050 Uiso 0.5 1 calc R . P . .
C20 C 0.2508(2) 0.89986(17) 0.65401(16) 0.0255(5) Uani 1 1 d . . . . .
C21 C 0.1751(2) 0.83663(18) 0.54569(18) 0.0317(5) Uani 1 1 d . . . . .
H21 H 0.0719 0.8243 0.5391 0.038 Uiso 1 1 calc R . . . .
C22 C 0.2499(2) 0.79302(17) 0.45021(18) 0.0326(5) Uani 1 1 d . . . . .
H22 H 0.1981 0.7461 0.3781 0.039 Uiso 1 1 calc R . . . .
C23 C 0.4035(2) 0.81644(16) 0.45666(16) 0.0273(5) Uani 1 1 d . . . . .
C24 C 0.4844(3) 0.77363(17) 0.35821(16) 0.0331(5) Uani 1 1 d . . . . .
C25 C 0.6334(3) 0.80251(18) 0.36785(17) 0.0338(5) Uani 1 1 d . . . . .
C26 C 0.7066(2) 0.87972(17) 0.47310(16) 0.0291(5) Uani 1 1 d . . . . .
H26 H 0.8087 0.9047 0.4777 0.035 Uiso 1 1 calc R . . . .
C27 C 0.6305(2) 0.91874(16) 0.56887(16) 0.0239(5) Uani 1 1 d . . . . .
H27 H 0.6818 0.9701 0.6399 0.029 Uiso 1 1 calc R . . . .
C28 C 0.4788(2) 0.88582(16) 0.56656(16) 0.0227(4) Uani 1 1 d . . . . .
C29 C 0.3994(2) 0.92116(16) 0.66773(16) 0.0218(4) Uani 1 1 d . . . . .
C30A C 0.8742(5) 0.7574(5) 0.2932(4) 0.0262(10) Uani 0.594(2) 1 d D . P A 1
H30A H 0.8886 0.7233 0.3534 0.031 Uiso 0.594(2) 1 calc R . P A 1
H30B H 0.9305 0.8396 0.3193 0.031 Uiso 0.594(2) 1 calc R . P A 1
C30B C 0.8275(9) 0.7627(8) 0.2608(6) 0.0262(10) Uani 0.406(2) 1 d D . P A 2
H30C H 0.8730 0.7359 0.3177 0.031 Uiso 0.406(2) 1 calc R . P A 2
H30D H 0.8629 0.8494 0.2803 0.031 Uiso 0.406(2) 1 calc R . P A 2
C31A C 0.9263(4) 0.6796(3) 0.1793(3) 0.0276(7) Uani 0.594(2) 1 d D . P A 1
H31A H 1.0207 0.6583 0.1952 0.033 Uiso 0.594(2) 1 calc R . P A 1
H31B H 0.8560 0.6041 0.1466 0.033 Uiso 0.594(2) 1 calc R . P A 1
C31B C 0.8611(6) 0.6901(5) 0.1382(5) 0.0276(7) Uani 0.406(2) 1 d D . P A 2
H31C H 0.8178 0.6048 0.1185 0.033 Uiso 0.406(2) 1 calc R . P A 2
H31D H 0.8166 0.7199 0.0832 0.033 Uiso 0.406(2) 1 calc R . P A 2
C32A C 0.9443(4) 0.7375(3) 0.0897(3) 0.0306(7) Uani 0.594(2) 1 d D . P A 1
H32A H 0.8505 0.7602 0.0746 0.037 Uiso 0.594(2) 1 calc R . P A 1
H32B H 0.9685 0.6778 0.0167 0.037 Uiso 0.594(2) 1 calc R . P A 1
C32B C 1.0241(5) 0.6995(4) 0.1260(4) 0.0306(7) Uani 0.406(2) 1 d D . P A 2
H32C H 1.0416 0.6480 0.0467 0.037 Uiso 0.406(2) 1 calc R . P A 2
H32D H 1.0677 0.6687 0.1805 0.037 Uiso 0.406(2) 1 calc R . P A 2
C33A C 1.0611(6) 0.8482(6) 0.1246(5) 0.0336(11) Uani 0.594(2) 1 d D . P A 1
H33A H 1.0691 0.8793 0.0617 0.050 Uiso 0.594(2) 1 calc GR . P A 1
H33B H 1.1545 0.8268 0.1404 0.050 Uiso 0.594(2) 1 calc GR . P A 1
H33C H 1.0352 0.9098 0.1942 0.050 Uiso 0.594(2) 1 calc GR . P A 1
C33B C 1.0999(9) 0.8280(8) 0.1495(9) 0.0336(11) Uani 0.406(2) 1 d D . P A 2
H33D H 1.0642 0.8563 0.0910 0.050 Uiso 0.406(2) 1 calc GR . P A 2
H33E H 1.2050 0.8295 0.1462 0.050 Uiso 0.406(2) 1 calc GR . P A 2
H33F H 1.0789 0.8805 0.2263 0.050 Uiso 0.406(2) 1 calc GR . P A 2
O1 O 0.23274(14) 0.88777(12) 0.89857(11) 0.0304(3) Uani 1 1 d . . . . .
O2 O 0.16171(14) 0.93660(12) 0.74462(11) 0.0318(4) Uani 1 1 d . . . . .
O3 O 0.92991(15) 0.59825(12) 0.76416(12) 0.0352(4) Uani 1 1 d . . . . .
O4 O 0.61655(17) 0.42507(11) 0.75130(11) 0.0380(4) Uani 1 1 d . . . . .
O5A O 0.6937(4) 0.5025(3) 0.9374(3) 0.0503(9) Uani 0.5 1 d . . P . .
O5B O 0.6407(4) 0.2859(3) 0.8262(3) 0.0530(10) Uani 0.5 1 d . . P . .
O6A O 0.7230(4) 0.7609(6) 0.2757(5) 0.0257(10) Uani 0.594(2) 1 d D . P A 1
O6B O 0.6705(8) 0.7391(9) 0.2592(8) 0.0257(10) Uani 0.406(2) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.496(3) . ?
C1 O1 1.418(2) . ?
C1 O2 1.428(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.524(2) . ?
C3 H3 1.0000 . ?
C3 C5 1.526(2) . ?
C3 C29 1.525(3) . ?
C4 C5 1.369(3) . ?
C4 C13 1.412(3) . ?
C4 O1 1.387(2) . ?
C5 C6 1.431(3) . ?
C6 C7 1.411(3) . ?
C6 C11 1.430(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.365(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(3) . ?
C9 C10 1.370(3) . ?
C9 O3 1.376(2) . ?
C10 C11 1.426(3) . ?
C10 C18 1.497(3) . ?
C11 C12 1.416(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(3) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.503(3) . ?
C14 O3 1.445(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 O4 1.387(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C24 1.497(3) 2_666 ?
C19 O4 1.398(2) . ?
C20 C21 1.405(3) . ?
C20 C29 1.369(3) . ?
C20 O2 1.390(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.362(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.415(3) . ?
C23 C24 1.421(3) . ?
C23 C28 1.429(3) . ?
C24 C19 1.497(3) 2_666 ?
C24 C25 1.375(3) . ?
C25 C26 1.401(3) . ?
C25 O6A 1.415(7) . ?
C25 O6B 1.371(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.364(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.410(3) . ?
C28 C29 1.430(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30A C31A 1.525(6) . ?
C30A O6A 1.433(5) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C30B C31B 1.526(9) . ?
C30B O6B 1.448(8) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C31A C32A 1.510(5) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B C32B 1.522(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32A C33A 1.520(7) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C32B C33B 1.531(10) . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 107.9 . . ?
O1 C1 H1 107.9 . . ?
O1 C1 C2 112.50(16) . . ?
O1 C1 O2 108.43(15) . . ?
O2 C1 H1 107.9 . . ?
O2 C1 C2 111.91(15) . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C1 C2 C3 107.52(15) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C2 C3 H3 110.7 . . ?
C2 C3 C5 108.22(15) . . ?
C2 C3 C29 107.93(15) . . ?
C5 C3 H3 110.7 . . ?
C29 C3 H3 110.7 . . ?
C29 C3 C5 108.50(14) . . ?
C5 C4 C13 122.13(17) . . ?
C5 C4 O1 123.94(17) . . ?
O1 C4 C13 113.93(16) . . ?
C4 C5 C3 117.74(16) . . ?
C4 C5 C6 117.97(17) . . ?
C6 C5 C3 124.20(16) . . ?
C7 C6 C5 122.63(17) . . ?
C7 C6 C11 117.02(16) . . ?
C11 C6 C5 120.31(17) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.31(18) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.04(19) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.19(17) . . ?
C10 C9 O3 117.33(17) . . ?
O3 C9 C8 122.47(18) . . ?
C9 C10 C11 120.15(18) . . ?
C9 C10 C18 120.00(17) . . ?
C11 C10 C18 119.82(18) . . ?
C10 C11 C6 119.67(17) . . ?
C12 C11 C6 118.21(17) . . ?
C12 C11 C10 122.12(17) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.95(18) . . ?
C13 C12 H12 119.5 . . ?
C4 C13 H13 119.9 . . ?
C12 C13 C4 120.13(18) . . ?
C12 C13 H13 119.9 . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 109.9 . . ?
C15 C14 H14B 109.9 . . ?
O3 C14 H14A 109.9 . . ?
O3 C14 H14B 109.9 . . ?
O3 C14 C15 108.79(17) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C14 C15 C16 111.60(17) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C15 C16 C17 112.53(18) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 110.0 . . ?
C10 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
O4 C18 C10 108.58(16) . . ?
O4 C18 H18A 110.0 . . ?
O4 C18 H18B 110.0 . . ?
H19A C19 H19B 108.5 . . ?
C24 C19 H19A 110.2 2_666 . ?
C24 C19 H19B 110.2 2_666 . ?
O4 C19 H19A 110.2 . . ?
O4 C19 H19B 110.2 . . ?
O4 C19 C24 107.72(17) . 2_666 ?
C29 C20 C21 122.22(18) . . ?
C29 C20 O2 123.66(17) . . ?
O2 C20 C21 114.12(17) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.08(19) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 122.35(19) . . ?
C22 C23 C28 118.28(18) . . ?
C24 C23 C28 119.38(19) . . ?
C23 C24 C19 120.0(2) . 2_666 ?
C25 C24 C19 119.61(19) . 2_666 ?
C25 C24 C23 120.26(19) . . ?
C24 C25 C26 120.49(18) . . ?
C24 C25 O6A 124.2(2) . . ?
C26 C25 O6A 115.3(2) . . ?
O6B C25 C24 102.8(3) . . ?
O6B C25 C26 136.7(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 118.7 . . ?
C26 C27 C28 122.57(19) . . ?
C28 C27 H27 118.7 . . ?
C23 C28 C29 119.88(18) . . ?
C27 C28 C23 117.23(17) . . ?
C27 C28 C29 122.87(17) . . ?
C20 C29 C3 118.12(16) . . ?
C20 C29 C28 118.18(17) . . ?
C28 C29 C3 123.54(17) . . ?
H30A C30A H30B 108.4 . . ?
C31A C30A H30A 110.0 . . ?
C31A C30A H30B 110.0 . . ?
O6A C30A H30A 110.0 . . ?
O6A C30A H30B 110.0 . . ?
O6A C30A C31A 108.4(4) . . ?
H30C C30B H30D 108.9 . . ?
C31B C30B H30C 110.9 . . ?
C31B C30B H30D 110.9 . . ?
O6B C30B H30C 110.9 . . ?
O6B C30B H30D 110.9 . . ?
O6B C30B C31B 104.3(7) . . ?
C30A C31A H31A 108.6 . . ?
C30A C31A H31B 108.6 . . ?
H31A C31A H31B 107.6 . . ?
C32A C31A C30A 114.7(3) . . ?
C32A C31A H31A 108.6 . . ?
C32A C31A H31B 108.6 . . ?
C30B C31B H31C 109.4 . . ?
C30B C31B H31D 109.4 . . ?
H31C C31B H31D 108.0 . . ?
C32B C31B C30B 111.3(5) . . ?
C32B C31B H31C 109.4 . . ?
C32B C31B H31D 109.4 . . ?
C31A C32A H32A 108.8 . . ?
C31A C32A H32B 108.8 . . ?
C31A C32A C33A 113.9(3) . . ?
H32A C32A H32B 107.7 . . ?
C33A C32A H32A 108.8 . . ?
C33A C32A H32B 108.8 . . ?
C31B C32B H32C 108.9 . . ?
C31B C32B H32D 108.9 . . ?
C31B C32B C33B 113.1(5) . . ?
H32C C32B H32D 107.8 . . ?
C33B C32B H32C 108.9 . . ?
C33B C32B H32D 108.9 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C32B C33B H33D 109.5 . . ?
C32B C33B H33E 109.5 . . ?
C32B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C4 O1 C1 118.19(14) . . ?
C20 O2 C1 117.74(15) . . ?
C9 O3 C14 116.36(15) . . ?
C18 O4 C19 116.58(15) . . ?
C25 O6A C30A 122.9(4) . . ?
C25 O6B C30B 107.1(6) . . ?

_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_p-1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1844454'
_audit_update_record             
;
2018-05-21 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_audit_creation_date             2017-11-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H64 O12, C H2 Cl2'
_chemical_formula_sum            'C67 H66 Cl2 O12'
_chemical_formula_weight         1134.09
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3158(4)
_cell_length_b                   12.7690(4)
_cell_length_c                   19.5858(6)
_cell_angle_alpha                85.884(2)
_cell_angle_beta                 73.714(2)
_cell_angle_gamma                80.961(2)
_cell_volume                     2918.52(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7245
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      59.67
_cell_measurement_theta_min      3.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0747 before and 0.0575 after correction. The Ratio of minimum to maximum transmission is 0.8279. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22961
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        58.928
_diffrn_reflns_theta_max         58.928
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4922
_reflns_number_total             8339
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8339
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.027
_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)+(0.1300P)²+0.9129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2367
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C66A
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C66B) = Uanis(C66A)
4. Others
 Sof(H65C)=Sof(H65D)=Sof(C66A)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(1)
 Sof(H65A)=Sof(H65B)=Sof(C66B)=Sof(H66D)=Sof(H66E)=Sof(H66F)=FVAR(1)
 Fixed Sof: H18A(0.5) H18B(0.5) H19A(0.5) H19B(0.5) H34A(0.5) H34B(0.5)
 H35A(0.5) H35B(0.5) O5A(0.5) O5B(0.5) O7A(0.5) O7B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C50(H50), C52(H52)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B),
  C35(H35A,H35B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C51(H51A,
 H51B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C65(H65C,H65D),
 C67(H67A,H67B)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C12(H12), C13(H13), C21(H21), C22(H22), C26(H26), C27(H27),
 C38(H38), C39(H39), C43(H43), C44(H44), C54(H54), C55(H55), C59(H59), C60(H60)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C49(H49A,H49B,H49C), C66A(H66A,H66B,
 H66C), C66B(H66D,H66E,H66F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0039(5) 0.6265(5) 0.2905(3) 0.1076(18) Uani 1 1 d . . . . .
H1 H -0.0817 0.6499 0.2838 0.129 Uiso 1 1 calc R . . . .
C2 C -0.0097(5) 0.5309(5) 0.3385(3) 0.1112(19) Uani 1 1 d . . . . .
H2A H -0.0314 0.4729 0.3164 0.133 Uiso 1 1 calc R . . . .
H2B H -0.0680 0.5472 0.3842 0.133 Uiso 1 1 calc R . . . .
C3 C 0.1082(4) 0.4965(4) 0.3515(2) 0.0878(14) Uani 1 1 d . . . . .
H3 H 0.1090 0.4308 0.3825 0.105 Uiso 1 1 calc R . . . .
C4 C 0.1725(5) 0.5379(5) 0.2208(3) 0.0988(16) Uani 1 1 d . . . . .
C5 C 0.1947(4) 0.4788(4) 0.2782(2) 0.0872(14) Uani 1 1 d . . . . .
C6 C 0.2976(4) 0.4057(4) 0.2675(2) 0.0810(13) Uani 1 1 d . . . . .
C7 C 0.3249(4) 0.3362(4) 0.3212(2) 0.0868(14) Uani 1 1 d . . . . .
H7 H 0.2711 0.3367 0.3668 0.104 Uiso 1 1 calc R . . . .
C8 C 0.4249(5) 0.2679(4) 0.3111(2) 0.0897(15) Uani 1 1 d . . . . .
H8 H 0.4384 0.2200 0.3482 0.108 Uiso 1 1 calc R . . . .
C9 C 0.5076(4) 0.2694(4) 0.2448(2) 0.0837(14) Uani 1 1 d . . . . .
C10 C 0.4853(4) 0.3316(4) 0.1898(2) 0.0803(13) Uani 1 1 d . . . . .
C11 C 0.3797(4) 0.4005(4) 0.1991(2) 0.0843(14) Uani 1 1 d . . . . .
C12 C 0.3528(5) 0.4659(4) 0.1435(2) 0.0950(15) Uani 1 1 d . . . . .
H12 H 0.4064 0.4636 0.0979 0.114 Uiso 1 1 calc R . . . .
C13 C 0.2522(5) 0.5325(5) 0.1531(3) 0.1054(16) Uani 1 1 d . . . . .
H13 H 0.2359 0.5750 0.1144 0.127 Uiso 1 1 calc R . . . .
C14 C 0.6536(4) 0.1732(4) 0.2939(2) 0.0939(15) Uani 1 1 d . . . . .
H14A H 0.6167 0.1122 0.3187 0.113 Uiso 1 1 calc R . . . .
H14B H 0.6351 0.2317 0.3276 0.113 Uiso 1 1 calc R . . . .
C15 C 0.7799(5) 0.1417(4) 0.2690(3) 0.1067(17) Uani 1 1 d . . . . .
H15A H 0.7965 0.0817 0.2365 0.128 Uiso 1 1 calc R . . . .
H15B H 0.8086 0.1163 0.3105 0.128 Uiso 1 1 calc R . . . .
C16 C 0.8436(5) 0.2297(4) 0.2311(3) 0.1040(16) Uani 1 1 d . . . . .
H16A H 0.8186 0.2519 0.1877 0.125 Uiso 1 1 calc R . . . .
H16B H 0.9263 0.2024 0.2159 0.125 Uiso 1 1 calc R . . . .
C17 C 0.8257(5) 0.3257(5) 0.2762(3) 0.127(2) Uani 1 1 d . . . . .
H17A H 0.8784 0.3751 0.2515 0.191 Uiso 1 1 calc GR . . . .
H17B H 0.8404 0.3031 0.3220 0.191 Uiso 1 1 calc GR . . . .
H17C H 0.7468 0.3611 0.2841 0.191 Uiso 1 1 calc GR . . . .
C18 C 0.5771(4) 0.3365(4) 0.1214(2) 0.0893(15) Uani 1 1 d . . . . .
H18A H 0.6289 0.2682 0.1142 0.107 Uiso 0.5 1 calc R . P . .
H18B H 0.5426 0.3496 0.0810 0.107 Uiso 0.5 1 calc R . P . .
C19 C 0.7093(5) 0.4494(4) 0.0619(2) 0.0963(16) Uani 1 1 d . . . . .
H19A H 0.6687 0.4636 0.0244 0.116 Uiso 0.5 1 calc R . P . .
H19B H 0.7757 0.3937 0.0455 0.116 Uiso 0.5 1 calc R . P . .
C20 C 0.0975(4) 0.6892(4) 0.3654(2) 0.0819(13) Uani 1 1 d . . . . .
C21 C 0.1266(4) 0.7815(4) 0.3876(2) 0.0828(12) Uani 1 1 d . . . . .
H21 H 0.0985 0.8500 0.3722 0.099 Uiso 1 1 calc R . . . .
C22 C 0.1960(4) 0.7696(4) 0.4317(2) 0.0803(13) Uani 1 1 d . . . . .
H22 H 0.2205 0.8306 0.4443 0.096 Uiso 1 1 calc R . . . .
C23 C 0.2325(3) 0.6696(3) 0.4592(2) 0.0703(11) Uani 1 1 d . . . . .
C24 C 0.3030(3) 0.6571(3) 0.5069(2) 0.0694(11) Uani 1 1 d . . . . .
C25 C 0.3298(4) 0.5591(4) 0.5362(2) 0.0759(12) Uani 1 1 d . . . . .
C26 C 0.2893(4) 0.4693(4) 0.5191(2) 0.0812(12) Uani 1 1 d . . . . .
H26 H 0.3065 0.4018 0.5404 0.097 Uiso 1 1 calc R . . . .
C27 C 0.2249(4) 0.4812(4) 0.4717(2) 0.0809(13) Uani 1 1 d . . . . .
H27 H 0.1979 0.4204 0.4607 0.097 Uiso 1 1 calc R . . . .
C28 C 0.1970(3) 0.5780(4) 0.4385(2) 0.0730(12) Uani 1 1 d . . . . .
C29 C 0.1328(4) 0.5900(4) 0.3865(2) 0.0786(13) Uani 1 1 d . . . . .
C30 C 0.4073(4) 0.4526(4) 0.6221(2) 0.0874(13) Uani 1 1 d . . . . .
H30A H 0.4406 0.3936 0.5890 0.105 Uiso 1 1 calc R . . . .
H30B H 0.3307 0.4387 0.6510 0.105 Uiso 1 1 calc R . . . .
C31 C 0.4806(4) 0.4576(4) 0.6691(3) 0.0946(14) Uani 1 1 d . . . . .
H31A H 0.4464 0.5153 0.7031 0.113 Uiso 1 1 calc R . . . .
H31B H 0.5568 0.4729 0.6404 0.113 Uiso 1 1 calc R . . . .
C32 C 0.4931(6) 0.3507(5) 0.7100(3) 0.1182(19) Uani 1 1 d . . . . .
H32A H 0.4174 0.3409 0.7425 0.142 Uiso 1 1 calc R . . . .
H32B H 0.5153 0.2931 0.6754 0.142 Uiso 1 1 calc R . . . .
C33 C 0.5753(6) 0.3391(5) 0.7515(3) 0.1165(19) Uani 1 1 d . . . . .
H33A H 0.6516 0.3447 0.7198 0.175 Uiso 1 1 calc GR . . . .
H33B H 0.5760 0.2696 0.7763 0.175 Uiso 1 1 calc GR . . . .
H33C H 0.5540 0.3951 0.7865 0.175 Uiso 1 1 calc GR . . . .
C34 C 0.3468(4) 0.7517(4) 0.5243(2) 0.0815(13) Uani 1 1 d . . . . .
H34A H 0.2878 0.8149 0.5275 0.098 Uiso 0.5 1 calc R . P . .
H34B H 0.3641 0.7396 0.5708 0.098 Uiso 0.5 1 calc R . P . .
C35 C 0.4999(4) 0.8524(3) 0.4776(2) 0.0791(12) Uani 1 1 d . . . . .
H35A H 0.5426 0.8354 0.5138 0.095 Uiso 0.5 1 calc R . P . .
H35B H 0.4448 0.9176 0.4914 0.095 Uiso 0.5 1 calc R . P . .
C36 C 0.5807(4) 0.8690(3) 0.4062(2) 0.0740(11) Uani 1 1 d . . . . .
C37 C 0.5392(4) 0.9060(3) 0.3470(2) 0.0746(12) Uani 1 1 d . . . . .
C38 C 0.4233(4) 0.9482(3) 0.3548(2) 0.0795(12) Uani 1 1 d . . . . .
H38 H 0.3707 0.9487 0.4007 0.095 Uiso 1 1 calc R . . . .
C39 C 0.3861(5) 0.9873(4) 0.2991(2) 0.0905(14) Uani 1 1 d . . . . .
H39 H 0.3082 1.0168 0.3059 0.109 Uiso 1 1 calc R . . . .
C40 C 0.4625(5) 0.9852(4) 0.2298(2) 0.0955(15) Uani 1 1 d . . . . .
C41 C 0.5749(5) 0.9418(4) 0.2176(2) 0.0871(14) Uani 1 1 d . . . . .
C42 C 0.6167(4) 0.9073(3) 0.2772(2) 0.0807(13) Uani 1 1 d . . . . .
C43 C 0.7343(4) 0.8783(4) 0.2720(3) 0.0933(16) Uani 1 1 d . . . . .
H43 H 0.7875 0.8782 0.2262 0.112 Uiso 1 1 calc R . . . .
C44 C 0.7735(4) 0.8511(4) 0.3289(3) 0.0925(15) Uani 1 1 d . . . . .
H44 H 0.8535 0.8372 0.3235 0.111 Uiso 1 1 calc R . . . .
C45 C 0.6964(4) 0.8428(3) 0.3970(3) 0.0812(12) Uani 1 1 d . . . . .
C46 C 0.8057(4) 0.8729(4) 0.4730(3) 0.0933(14) Uani 1 1 d . . . . .
H46A H 0.7599 0.9433 0.4854 0.112 Uiso 1 1 calc R . . . .
H46B H 0.8719 0.8828 0.4318 0.112 Uiso 1 1 calc R . . . .
C47 C 0.8467(5) 0.8271(4) 0.5338(3) 0.0988(15) Uani 1 1 d . . . . .
H47A H 0.8945 0.7580 0.5200 0.119 Uiso 1 1 calc R . . . .
H47B H 0.7799 0.8133 0.5735 0.119 Uiso 1 1 calc R . . . .
C48 C 0.9141(5) 0.8938(4) 0.5598(3) 0.1073(17) Uani 1 1 d . . . . .
H48A H 0.8646 0.9607 0.5774 0.129 Uiso 1 1 calc R . . . .
H48B H 0.9778 0.9124 0.5194 0.129 Uiso 1 1 calc R . . . .
C49 C 0.9627(7) 0.8410(6) 0.6186(4) 0.149(3) Uani 1 1 d . . . . .
H49A H 1.0256 0.7849 0.5987 0.223 Uiso 1 1 calc GR . . . .
H49B H 0.9028 0.8101 0.6547 0.223 Uiso 1 1 calc GR . . . .
H49C H 0.9914 0.8937 0.6403 0.223 Uiso 1 1 calc GR . . . .
C50 C 0.6481(5) 0.9363(4) 0.1394(2) 0.0988(16) Uani 1 1 d . . . . .
H50 H 0.7305 0.9367 0.1363 0.119 Uiso 1 1 calc R . . . .
C51 C 0.6033(7) 1.0314(5) 0.0989(3) 0.126(2) Uani 1 1 d . . . . .
H51A H 0.6111 1.0980 0.1188 0.152 Uiso 1 1 calc R . . . .
H51B H 0.6473 1.0298 0.0481 0.152 Uiso 1 1 calc R . . . .
C52 C 0.4801(7) 1.0263(4) 0.1058(3) 0.121(2) Uani 1 1 d . . . . .
H52 H 0.4501 1.0892 0.0796 0.145 Uiso 1 1 calc R . . . .
C53 C 0.5393(6) 0.8427(4) 0.0804(2) 0.1005(17) Uani 1 1 d . . . . .
C54 C 0.5116(5) 0.7527(5) 0.0542(2) 0.1037(17) Uani 1 1 d . . . . .
H54 H 0.4473 0.7596 0.0356 0.124 Uiso 1 1 calc R . . . .
C55 C 0.5760(5) 0.6572(4) 0.0556(2) 0.0933(15) Uani 1 1 d . . . . .
H55 H 0.5536 0.5964 0.0412 0.112 Uiso 1 1 calc R . . . .
C56 C 0.6775(5) 0.6467(4) 0.0785(2) 0.0908(15) Uani 1 1 d . . . . .
C57 C 0.7482(5) 0.5484(4) 0.07683(19) 0.0870(15) Uani 1 1 d . . . . .
C58 C 0.8510(5) 0.5413(4) 0.0930(2) 0.0914(15) Uani 1 1 d . . . . .
C59 C 0.8842(5) 0.6327(4) 0.1144(2) 0.0951(16) Uani 1 1 d . . . . .
H59 H 0.9557 0.6283 0.1248 0.114 Uiso 1 1 calc R . . . .
C60 C 0.8131(5) 0.7261(4) 0.1200(2) 0.0983(17) Uani 1 1 d . . . . .
H60 H 0.8351 0.7860 0.1359 0.118 Uiso 1 1 calc R . . . .
C61 C 0.7080(5) 0.7377(4) 0.10301(19) 0.0881(15) Uani 1 1 d . . . . .
C62 C 0.6327(5) 0.8359(4) 0.1072(2) 0.0961(16) Uani 1 1 d . . . . .
C63 C 1.0255(6) 0.4278(4) 0.1004(2) 0.1074(18) Uani 1 1 d . . . . .
H63A H 1.0170 0.4412 0.1510 0.129 Uiso 1 1 calc R . . . .
H63B H 1.0756 0.4765 0.0702 0.129 Uiso 1 1 calc R . . . .
C64 C 1.0758(6) 0.3132(4) 0.0836(2) 0.1078(18) Uani 1 1 d . . . . .
H64A H 1.0172 0.2671 0.1061 0.129 Uiso 1 1 calc R . . . .
H64B H 1.0958 0.3048 0.0315 0.129 Uiso 1 1 calc R . . . .
C65 C 1.1797(7) 0.2775(7) 0.1088(4) 0.149(3) Uani 1 1 d D . . . .
H65A H 1.2264 0.2214 0.0763 0.179 Uiso 0.555(8) 1 calc R . P A 1
H65B H 1.2233 0.3382 0.0998 0.179 Uiso 0.555(8) 1 calc R . P A 1
H65C H 1.2437 0.3128 0.0791 0.179 Uiso 0.445(8) 1 calc R . P A 2
H65D H 1.1645 0.2992 0.1585 0.179 Uiso 0.445(8) 1 calc R . P A 2
C66A C 1.2112(11) 0.1685(10) 0.1055(7) 0.115(3) Uani 0.445(8) 1 d D . P A 2
H66A H 1.1454 0.1332 0.1305 0.172 Uiso 0.445(8) 1 calc GR . P A 2
H66B H 1.2732 0.1473 0.1281 0.172 Uiso 0.445(8) 1 calc GR . P A 2
H66C H 1.2372 0.1480 0.0557 0.172 Uiso 0.445(8) 1 calc GR . P A 2
C66B C 1.1786(9) 0.2384(8) 0.1786(6) 0.115(3) Uani 0.555(8) 1 d . . P A 1
H66D H 1.1392 0.2936 0.2128 0.172 Uiso 0.555(8) 1 calc GR . P A 1
H66E H 1.2573 0.2183 0.1816 0.172 Uiso 0.555(8) 1 calc GR . P A 1
H66F H 1.1385 0.1762 0.1896 0.172 Uiso 0.555(8) 1 calc GR . P A 1
O1 O 0.0731(4) 0.6058(3) 0.22301(18) 0.1165(12) Uani 1 1 d . . . . .
O2 O 0.0288(3) 0.7120(3) 0.31865(18) 0.1020(10) Uani 1 1 d . . . . .
O3 O 0.6122(3) 0.2069(3) 0.23305(15) 0.0933(10) Uani 1 1 d . . . . .
O4 O 0.3967(3) 0.5517(2) 0.58191(16) 0.0865(9) Uani 1 1 d . . . . .
O5A O 0.5787(7) 0.3101(7) 0.0648(3) 0.130(3) Uani 0.5 1 d . . P . .
O5B O 0.7024(9) 0.4184(6) 0.0089(3) 0.145(4) Uani 0.5 1 d . . P . .
O6 O 0.6377(2) 0.4173(2) 0.12399(12) 0.0768(8) Uani 1 1 d . . . . .
O7A O 0.2817(5) 0.8376(5) 0.5497(3) 0.0920(19) Uani 0.5 1 d . . P . .
O7B O 0.4909(7) 0.8871(5) 0.5261(3) 0.109(3) Uani 0.5 1 d . . P . .
O8 O 0.4421(2) 0.7687(2) 0.47330(15) 0.0837(9) Uani 1 1 d . . . . .
O9 O 0.4126(4) 1.0293(3) 0.17791(18) 0.1196(13) Uani 1 1 d . . . . .
O10 O 0.4637(4) 0.9333(3) 0.07641(18) 0.1210(13) Uani 1 1 d . . . . .
O11 O 0.7377(3) 0.8053(2) 0.45434(19) 0.0946(9) Uani 1 1 d . . . . .
O12 O 0.9166(4) 0.4436(3) 0.08613(17) 0.1074(11) Uani 1 1 d . . . . .
C67 C 0.1833(6) 0.8602(6) 0.1762(4) 0.146(2) Uani 1 1 d . . . . .
H67A H 0.2539 0.8925 0.1690 0.176 Uiso 1 1 calc R . . . .
H67B H 0.1894 0.7957 0.2069 0.176 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0663(2) 0.94980(18) 0.22024(14) 0.1960(11) Uani 1 1 d . . . . .
Cl2 Cl 0.1755(3) 0.8237(3) 0.09499(16) 0.2253(13) 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 H1 1.0000 . ?
C1 C2 1.485(8) . ?
C1 O1 1.408(6) . ?
C1 O2 1.417(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(7) . ?
C3 H3 1.0000 . ?
C3 C5 1.536(6) . ?
C3 C29 1.527(5) . ?
C4 C5 1.378(7) . ?
C4 C13 1.410(7) . ?
C4 O1 1.376(7) . ?
C5 C6 1.424(7) . ?
C6 C7 1.406(7) . ?
C6 C11 1.433(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.408(6) . ?
C9 C10 1.358(7) . ?
C9 O3 1.373(6) . ?
C10 C11 1.425(7) . ?
C10 C18 1.496(6) . ?
C11 C12 1.407(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.361(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.492(7) . ?
C14 O3 1.437(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.504(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.514(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 O6 1.377(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C57 1.495(6) . ?
C19 O6 1.366(5) . ?
C20 C21 1.415(6) . ?
C20 C29 1.348(7) . ?
C20 O2 1.399(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.406(6) . ?
C23 C24 1.429(6) . ?
C23 C28 1.433(5) . ?
C24 C25 1.369(6) . ?
C24 C34 1.494(5) . ?
C25 C26 1.416(6) . ?
C25 O4 1.367(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.368(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(6) . ?
C28 C29 1.442(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.468(7) . ?
C30 O4 1.450(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.542(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.451(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O8 1.346(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.494(6) . ?
C35 O8 1.393(5) . ?
C36 C37 1.416(6) . ?
C36 C45 1.375(6) . ?
C37 C38 1.414(6) . ?
C37 C42 1.432(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.334(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.417(7) . ?
C40 C41 1.368(7) . ?
C40 O9 1.374(6) . ?
C41 C42 1.418(7) . ?
C41 C50 1.546(6) . ?
C42 C43 1.413(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.339(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.412(6) . ?
C45 O11 1.384(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.468(7) . ?
C46 O11 1.423(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.482(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.513(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 1.0000 . ?
C50 C51 1.519(8) . ?
C50 C62 1.528(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.496(9) . ?
C52 H52 1.0000 . ?
C52 O9 1.423(6) . ?
C52 O10 1.421(6) . ?
C53 C54 1.416(7) . ?
C53 C62 1.381(8) . ?
C53 O10 1.379(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.349(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.427(7) . ?
C56 C57 1.407(7) . ?
C56 C61 1.428(6) . ?
C57 C58 1.378(7) . ?
C58 C59 1.421(6) . ?
C58 O12 1.369(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.356(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.408(7) . ?
C61 C62 1.430(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.518(8) . ?
C63 O12 1.427(7) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.492(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
C65 C66A 1.386(11) . ?
C65 C66B 1.419(12) . ?
C66A H66A 0.9800 . ?
C66A H66B 0.9800 . ?
C66A H66C 0.9800 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 Cl1 1.749(7) . ?
C67 Cl2 1.721(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1 108.0 . . ?
O1 C1 H1 108.0 . . ?
O1 C1 C2 112.3(5) . . ?
O1 C1 O2 107.7(4) . . ?
O2 C1 H1 108.0 . . ?
O2 C1 C2 112.7(4) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C1 C2 C3 108.5(4) . . ?
H2A C2 H2B 108.4 . . ?
C3 C2 H2A 110.0 . . ?
C3 C2 H2B 110.0 . . ?
C2 C3 H3 111.3 . . ?
C2 C3 C5 107.0(4) . . ?
C5 C3 H3 111.3 . . ?
C29 C3 C2 105.9(4) . . ?
C29 C3 H3 111.3 . . ?
C29 C3 C5 109.7(3) . . ?
C5 C4 C13 121.5(6) . . ?
O1 C4 C5 124.5(4) . . ?
O1 C4 C13 114.0(6) . . ?
C4 C5 C3 118.3(5) . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 C3 122.9(5) . . ?
C5 C6 C11 119.9(5) . . ?
C7 C6 C5 123.5(4) . . ?
C7 C6 C11 116.6(5) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 H7 118.4 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(5) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 O3 117.7(4) . . ?
O3 C9 C8 121.5(5) . . ?
C9 C10 C11 120.4(4) . . ?
C9 C10 C18 119.6(5) . . ?
C11 C10 C18 119.7(5) . . ?
C10 C11 C6 119.7(5) . . ?
C12 C11 C6 118.0(5) . . ?
C12 C11 C10 122.3(4) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(5) . . ?
C13 C12 H12 119.0 . . ?
C4 C13 H13 120.2 . . ?
C12 C13 C4 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
O3 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
O3 C14 C15 108.4(4) . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C14 C15 C16 113.8(5) . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
C15 C16 C17 113.5(4) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.9 . . ?
C10 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O6 C18 C10 108.9(3) . . ?
O6 C18 H18A 109.9 . . ?
O6 C18 H18B 109.9 . . ?
H19A C19 H19B 108.6 . . ?
C57 C19 H19A 110.3 . . ?
C57 C19 H19B 110.3 . . ?
O6 C19 H19A 110.3 . . ?
O6 C19 H19B 110.3 . . ?
O6 C19 C57 107.1(3) . . ?
C29 C20 C21 123.7(5) . . ?
C29 C20 O2 123.7(4) . . ?
O2 C20 C21 112.7(5) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.3(5) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.9(4) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 C28 118.4(4) . . ?
C24 C23 C28 119.5(4) . . ?
C23 C24 C34 119.3(4) . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 C34 120.7(4) . . ?
C24 C25 C26 120.7(4) . . ?
O4 C25 C24 117.6(4) . . ?
O4 C25 C26 121.7(5) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(5) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 118.4 . . ?
C26 C27 C28 123.2(4) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C29 119.3(4) . . ?
C27 C28 C23 117.3(4) . . ?
C27 C28 C29 123.3(4) . . ?
C20 C29 C3 118.6(4) . . ?
C20 C29 C28 117.9(4) . . ?
C28 C29 C3 123.5(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
O4 C30 H30A 109.6 . . ?
O4 C30 H30B 109.6 . . ?
O4 C30 C31 110.3(4) . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C32 109.5(4) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 115.5(5) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C24 C34 H34A 109.7 . . ?
C24 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
O8 C34 C24 109.7(3) . . ?
O8 C34 H34A 109.7 . . ?
O8 C34 H34B 109.7 . . ?
H35A C35 H35B 108.4 . . ?
C36 C35 H35A 110.1 . . ?
C36 C35 H35B 110.1 . . ?
O8 C35 H35A 110.1 . . ?
O8 C35 H35B 110.1 . . ?
O8 C35 C36 108.1(3) . . ?
C37 C36 C35 120.7(4) . . ?
C45 C36 C35 119.6(5) . . ?
C45 C36 C37 119.6(4) . . ?
C36 C37 C42 120.0(4) . . ?
C38 C37 C36 122.0(4) . . ?
C38 C37 C42 117.9(5) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(4) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 121.7(5) . . ?
C41 C40 O9 124.6(4) . . ?
O9 C40 C39 113.7(5) . . ?
C40 C41 C42 118.2(4) . . ?
C40 C41 C50 117.2(5) . . ?
C42 C41 C50 124.6(5) . . ?
C41 C42 C37 120.0(5) . . ?
C43 C42 C37 116.9(5) . . ?
C43 C42 C41 123.0(4) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(4) . . ?
C44 C43 H43 118.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(5) . . ?
C45 C44 H44 119.9 . . ?
C36 C45 C44 120.3(5) . . ?
C36 C45 O11 120.1(4) . . ?
O11 C45 C44 119.6(5) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
O11 C46 H46A 109.5 . . ?
O11 C46 H46B 109.5 . . ?
O11 C46 C47 110.6(4) . . ?
C46 C47 H47A 108.5 . . ?
C46 C47 H47B 108.5 . . ?
C46 C47 C48 115.0(4) . . ?
H47A C47 H47B 107.5 . . ?
C48 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C47 C48 H48A 108.8 . . ?
C47 C48 H48B 108.8 . . ?
C47 C48 C49 113.7(5) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.8 . . ?
C49 C48 H48B 108.8 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C41 C50 H50 110.6 . . ?
C51 C50 C41 107.8(4) . . ?
C51 C50 H50 110.6 . . ?
C51 C50 C62 108.1(5) . . ?
C62 C50 C41 109.1(4) . . ?
C62 C50 H50 110.6 . . ?
C50 C51 H51A 110.1 . . ?
C50 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C52 C51 C50 107.9(5) . . ?
C52 C51 H51A 110.1 . . ?
C52 C51 H51B 110.1 . . ?
C51 C52 H52 108.1 . . ?
O9 C52 C51 112.4(5) . . ?
O9 C52 H52 108.1 . . ?
O10 C52 C51 112.6(5) . . ?
O10 C52 H52 108.1 . . ?
O10 C52 O9 107.4(5) . . ?
C62 C53 C54 121.5(6) . . ?
O10 C53 C54 112.9(6) . . ?
O10 C53 C62 125.6(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(5) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C61 119.3(5) . . ?
C57 C56 C55 121.0(4) . . ?
C57 C56 C61 119.7(6) . . ?
C56 C57 C19 120.4(5) . . ?
C58 C57 C19 119.1(5) . . ?
C58 C57 C56 120.4(4) . . ?
C57 C58 C59 120.0(5) . . ?
O12 C58 C57 116.1(4) . . ?
O12 C58 C59 123.8(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 C58 119.5(6) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 118.7 . . ?
C59 C60 C61 122.5(4) . . ?
C61 C60 H60 118.7 . . ?
C56 C61 C62 118.8(6) . . ?
C60 C61 C56 117.6(5) . . ?
C60 C61 C62 123.5(4) . . ?
C53 C62 C50 116.5(5) . . ?
C53 C62 C61 119.0(5) . . ?
C61 C62 C50 124.5(6) . . ?
H63A C63 H63B 108.7 . . ?
C64 C63 H63A 110.5 . . ?
C64 C63 H63B 110.5 . . ?
O12 C63 H63A 110.5 . . ?
O12 C63 H63B 110.5 . . ?
O12 C63 C64 106.2(4) . . ?
C63 C64 H64A 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C65 C64 C63 113.0(5) . . ?
C65 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C64 C65 H65A 106.1 . . ?
C64 C65 H65B 106.1 . . ?
C64 C65 H65C 109.2 . . ?
C64 C65 H65D 109.2 . . ?
H65A C65 H65B 106.3 . . ?
H65C C65 H65D 107.9 . . ?
C66A C65 C64 112.0(8) . . ?
C66A C65 H65C 109.2 . . ?
C66A C65 H65D 109.2 . . ?
C66B C65 C64 124.9(7) . . ?
C66B C65 H65A 106.1 . . ?
C66B C65 H65B 106.1 . . ?
C65 C66A H66A 109.5 . . ?
C65 C66A H66B 109.5 . . ?
C65 C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
C65 C66B H66D 109.5 . . ?
C65 C66B H66E 109.5 . . ?
C65 C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C4 O1 C1 117.2(4) . . ?
C20 O2 C1 118.5(4) . . ?
C9 O3 C14 117.5(3) . . ?
C25 O4 C30 116.9(3) . . ?
C19 O6 C18 117.9(3) . . ?
C34 O8 C35 120.7(3) . . ?
C40 O9 C52 118.5(5) . . ?
C53 O10 C52 117.0(5) . . ?
C45 O11 C46 114.0(3) . . ?
C58 O12 C63 120.7(4) . . ?
H67A C67 H67B 107.7 . . ?
Cl1 C67 H67A 108.8 . . ?
Cl1 C67 H67B 108.8 . . ?
Cl2 C67 H67A 108.8 . . ?
Cl2 C67 H67B 108.8 . . ?
Cl2 C67 Cl1 113.9(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 144.3 41.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
