# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_esi338_150k
_database_code_depnum_ccdc_archive 'CCDC 2082783'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
eric.sidler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H76 O12, 1[CH3OH]'
_chemical_formula_sum            'C85 H80 O13'
_chemical_formula_weight         1309.49
_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 0.0148 0.0070 '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 0.0412 0.0250 '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                   12.6380(9)
_cell_length_b                   13.6655(9)
_cell_length_c                   22.8339(14)
_cell_angle_alpha                100.720(5)
_cell_angle_beta                 97.437(5)
_cell_angle_gamma                112.692(5)
_cell_volume                     3485.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    104995
_cell_measurement_temperature    150
_cell_measurement_theta_max      58.77
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.0062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_colour_primary    'pale yellow'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 18 12 0.0980
3 11 -32 0.0490
-3 -10 28 0.0280
-33 -12 -42 0.1140
2 -17 -35 0.0480
2 15 38 0.0730
-20 26 19 0.0360
24 -25 -9 0.0510

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            55323
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         58.433
_diffrn_reflns_theta_min         3.192
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10591
_reflns_number_total             14391
_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       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14391
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0758
_refine_ls_restrained_S_all      1.040
_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)+(0.1301P)²+2.0406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2377
_refine_special_details          
;
some parts of the molecule exibit orientational disorder.
it has been modeled but some atoms required to be refined
isotropically.
Solvent mask has been used to treat the solvent region.
1 MeOH molecule per formula unit has been found and added
to all of the formulae and numbers.
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O13-C94 = O12-C94
 1.4 with sigma of 0.01
3. Others
 Fixed Sof: O12(0.6) C80(0.6) H80(0.6) C81(0.6) H81(0.6) C82(0.6) C78(0.6)
 C77(0.6) H77(0.6) C76(0.6) H76(0.6) C75(0.6) C84(0.6) H84(0.6) C79(0.6)
 C83(0.6) H83(0.6) H94A(0.6) H94B(0.6) H94C(0.6) H94D(0.4) H94E(0.4) H94F(0.4)
 H91A(0.5) H91B(0.5) H91C(0.5) H91D(0.5) O10(0.5) O11(0.5) C92(0.5) H92A(0.5)
 H92B(0.5) H92C(0.5) C93(0.5) H93A(0.5) H93B(0.5) H93C(0.5) O13(0.4) C67(0.4)
 C66(0.4) H66(0.4) C65(0.4) C70(0.4) H70(0.4) C69(0.4) H69(0.4) C68(0.4)
 C71(0.4) H71(0.4) C72(0.4) C73(0.4) H73(0.4) C74(0.4) H74(0.4)
4.a Riding coordinates:
 C85(H85A,H85B), C2(H2A,H2B), C89(H89A,H89B), C94(H94A,H94B,H94C), C94(H94D,
 H94E,H94F), C91(H91A,H91B), C91(H91C,H91D), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C)
4.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C61(H61A,H61B), C60(H60A,H60B), C63(H63A,H63B), C26(H26A,
 H26B), C62(H62A,H62B), C25(H25A,H25B), C64(H64A,H64B)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C33(H33), C42(H42), C45(H45), C47(H47), C34(H34), C41(H41), C37(H37),
 C53(H53), C55(H55), C50(H50), C21(H21), C54(H54), C13(H13), C12(H12), C52(H52),
  C39(H39), C16(H16), C38(H38), C17(H17), C20(H20), C18(H18), C80(H80),
 C81(H81), C77(H77), C76(H76), C84(H84), C83(H83), C66(H66), C70(H70), C69(H69),
  C71(H71), C73(H73), C74(H74)
4.d Fitted hexagon refined as free rotating group:
 C78(C77,C76,C75,C84,C79), C67(C66,C65,C70,C69,C68)
4.e Idealised Me refined as rotating group:
 C88(H88A,H88B,H88C), C87(H87A,H87B,H87C), C02B(H02A,H02B,H02C), C90(H90A,H90B,
 H90C), C86(H86A,H86B,H86C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
O3 O 0.49139(16) 0.04036(15) 0.92639(8) 0.0475(4) Uani 1 1 d . . . . .
O7 O 0.60201(18) 0.83764(15) 0.56848(9) 0.0550(5) Uani 1 1 d . . . . .
O6 O 0.08360(17) 0.75340(19) 0.84982(9) 0.0577(5) Uani 1 1 d . . . . .
O2 O 0.24208(18) -0.05584(15) 0.73312(8) 0.0549(5) Uani 1 1 d . . . . .
O5 O 1.30263(17) 0.31798(18) 0.91712(9) 0.0567(5) Uani 1 1 d . . . . .
O4 O 0.65589(19) 0.00037(18) 0.91976(10) 0.0605(5) Uani 1 1 d . . . . .
O9 O 0.8365(2) 0.93728(17) 0.76622(10) 0.0737(7) Uani 1 1 d . . . . .
O8 O 0.7198(3) 0.8060(2) 0.50218(10) 0.0753(7) Uani 1 1 d . . . . .
O009 O 1.19034(19) 0.5899(2) 0.61622(12) 0.0722(6) Uani 1 1 d . . . . .
O1 O 0.1877(2) -0.09964(19) 0.62646(9) 0.0719(6) Uani 1 1 d . . . . .
C32 C 0.4889(2) 0.58124(19) 0.83934(11) 0.0387(5) Uani 1 1 d . . . . .
C35 C 0.3089(2) 0.65385(19) 0.81617(10) 0.0388(5) Uani 1 1 d . . . . .
C43 C 0.6407(2) 0.40658(19) 0.88293(10) 0.0382(5) Uani 1 1 d . . . . .
C30 C 0.6984(2) 0.60042(19) 0.84537(10) 0.0379(5) Uani 1 1 d . . . . .
C31 C 0.5827(2) 0.54281(19) 0.85190(10) 0.0377(5) Uani 1 1 d . . . . .
C44 C 0.7588(2) 0.46754(19) 0.88006(10) 0.0380(5) Uani 1 1 d . . . . .
C7 C 0.2816(2) 0.32529(19) 0.63497(10) 0.0412(5) Uani 1 1 d . . . . .
C9 C 0.4477(2) 0.47182(19) 0.61436(10) 0.0395(5) Uani 1 1 d . . . . .
C8 C 0.3297(2) 0.42303(19) 0.61732(11) 0.0416(5) Uani 1 1 d . . . . .
H8 H 0.280211 0.457586 0.606927 0.050 Uiso 1 1 calc R U . . .
C33 C 0.4461(2) 0.5855(2) 0.77992(10) 0.0415(5) Uani 1 1 d . . . . .
H33 H 0.478056 0.563657 0.747096 0.050 Uiso 1 1 calc R U . . .
C42 C 0.5566(2) 0.4473(2) 0.87095(10) 0.0394(5) Uani 1 1 d . . . . .
H42 H 0.479238 0.408327 0.876013 0.047 Uiso 1 1 calc R U . . .
C48 C 1.0252(2) 0.4049(2) 0.87373(11) 0.0431(5) Uani 1 1 d . . . . .
C10 C 0.5217(2) 0.41910(19) 0.62580(11) 0.0418(5) Uani 1 1 d . . . . .
C56 C 0.5976(2) 0.2966(2) 0.89026(11) 0.0405(5) Uani 1 1 d . . . . .
C22 C 0.4969(2) 0.5820(2) 0.60682(11) 0.0416(5) Uani 1 1 d . . . . .
C45 C 0.7841(2) 0.5638(2) 0.86136(11) 0.0403(5) Uani 1 1 d . . . . .
H45 H 0.862731 0.606090 0.859415 0.048 Uiso 1 1 calc R U . . .
C47 C 0.9336(2) 0.4371(2) 0.85951(11) 0.0427(5) Uani 1 1 d . . . . .
H47 H 0.927749 0.463768 0.824224 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3499(2) 0.6476(2) 0.87597(11) 0.0413(5) Uani 1 1 d . . . . .
C46 C 0.8525(2) 0.4311(2) 0.89496(11) 0.0408(5) Uani 1 1 d . . . . .
C11 C 0.6435(2) 0.4588(2) 0.61601(12) 0.0444(5) Uani 1 1 d . . . . .
C6 C 0.3589(2) 0.28021(19) 0.65352(10) 0.0414(5) Uani 1 1 d . . . . .
C49 C 1.0370(2) 0.3693(2) 0.92759(11) 0.0448(5) Uani 1 1 d . . . . .
C29 C 0.7263(2) 0.69346(19) 0.81994(11) 0.0401(5) Uani 1 1 d . . . . .
C34 C 0.3595(2) 0.6206(2) 0.76896(11) 0.0427(5) Uani 1 1 d . . . . .
H34 H 0.332703 0.622681 0.728576 0.051 Uiso 1 1 calc R U . . .
C41 C 0.2194(2) 0.6909(2) 0.80641(11) 0.0421(5) Uani 1 1 d . . . . .
H41 H 0.192050 0.695980 0.766832 0.050 Uiso 1 1 calc R U . . .
C57 C 0.5461(2) 0.2021(2) 0.88870(11) 0.0413(5) Uani 1 1 d . . . . .
C58 C 0.4703(2) 0.08267(19) 0.87519(11) 0.0416(5) Uani 1 1 d . . . . .
C37 C 0.4388(2) 0.6101(2) 0.88554(11) 0.0428(5) Uani 1 1 d . . . . .
H37 H 0.464703 0.604720 0.925270 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6249(2) 0.7941(2) 0.61884(11) 0.0450(6) Uani 1 1 d . . . . .
C53 C 1.1063(2) 0.4058(2) 0.83559(12) 0.0480(6) Uani 1 1 d . . . . .
H53 H 1.098757 0.427979 0.798823 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3195(2) 0.1204(2) 0.70764(11) 0.0452(6) Uani 1 1 d . . . . .
C55 C 0.8642(2) 0.3920(2) 0.94819(12) 0.0464(6) Uani 1 1 d . . . . .
H55 H 0.808435 0.385871 0.973086 0.056 Uiso 1 1 calc R U . . .
C50 C 1.1321(2) 0.3404(2) 0.94363(12) 0.0479(6) Uani 1 1 d . . . . .
H50 H 1.142257 0.318823 0.980409 0.057 Uiso 1 1 calc R U . . .
C21 C 0.4746(2) 0.3252(2) 0.64637(11) 0.0439(5) Uani 1 1 d . . . . .
H21 H 0.523623 0.289741 0.656051 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3275(2) 0.1883(2) 0.68049(11) 0.0449(6) Uani 1 1 d . . . . .
C59 C 0.3409(2) 0.0630(2) 0.86489(11) 0.0447(6) Uani 1 1 d . . . . .
H59A H 0.290908 -0.016623 0.856221 0.054 Uiso 1 1 calc R U . . .
H59B H 0.326563 0.100130 0.902624 0.054 Uiso 1 1 calc R U . . .
C61 C 0.4882(3) 0.0213(2) 0.81664(11) 0.0465(6) Uani 1 1 d . . . . .
H61A H 0.571451 0.032632 0.822095 0.056 Uiso 1 1 calc R U . . .
H61B H 0.438793 -0.058318 0.808694 0.056 Uiso 1 1 calc R U . . .
C3 C 0.3306(2) 0.0562(2) 0.75187(11) 0.0439(6) Uani 1 1 d . . . . .
C54 C 0.9536(2) 0.3635(2) 0.96383(12) 0.0497(6) Uani 1 1 d . . . . .
H54 H 0.960113 0.339138 0.999921 0.060 Uiso 1 1 calc R U . . .
C60 C 0.3062(2) 0.1062(2) 0.81182(11) 0.0450(5) Uani 1 1 d . . . . .
H60A H 0.350468 0.186978 0.822476 0.054 Uiso 1 1 calc R U . . .
H60B H 0.221363 0.089188 0.805687 0.054 Uiso 1 1 calc R U . . .
C40 C 0.1722(2) 0.7193(2) 0.85386(12) 0.0460(6) Uani 1 1 d . . . . .
C28 C 0.7455(2) 0.7647(2) 0.79393(11) 0.0445(6) Uani 1 1 d . . . . .
C14 C 0.8724(2) 0.5349(2) 0.59429(12) 0.0479(6) Uani 1 1 d . . . . .
C23 C 0.5464(2) 0.6757(2) 0.60712(12) 0.0438(5) Uani 1 1 d . . . . .
C51 C 1.2082(2) 0.3440(2) 0.90600(12) 0.0477(6) Uani 1 1 d . . . . .
C63 C 0.7777(2) 0.7721(2) 0.69163(12) 0.0487(6) Uani 1 1 d . . . . .
H63A H 0.862141 0.787569 0.701953 0.058 Uiso 1 1 calc R U . . .
H63B H 0.731759 0.691588 0.682196 0.058 Uiso 1 1 calc R U . . .
C15 C 0.8473(3) 0.4824(2) 0.64145(12) 0.0501(6) Uani 1 1 d . . . . .
C26 C 0.6231(2) 0.8235(2) 0.73095(12) 0.0477(6) Uani 1 1 d . . . . .
H26A H 0.564041 0.747646 0.725846 0.057 Uiso 1 1 calc R U . . .
H26B H 0.612219 0.871733 0.765463 0.057 Uiso 1 1 calc R U . . .
C13 C 0.7832(2) 0.5456(2) 0.55693(13) 0.0514(6) Uani 1 1 d . . . . .
H13 H 0.800484 0.579793 0.524599 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6712(2) 0.5074(2) 0.56628(12) 0.0491(6) Uani 1 1 d . . . . .
H12 H 0.610996 0.513109 0.539483 0.059 Uiso 1 1 calc R U . . .
C52 C 1.1940(2) 0.3752(2) 0.85109(12) 0.0494(6) Uani 1 1 d . . . . .
H52 H 1.246336 0.374938 0.824759 0.059 Uiso 1 1 calc R U . . .
C62 C 0.4556(2) 0.0619(2) 0.76195(11) 0.0468(6) Uani 1 1 d . . . . .
H62A H 0.463329 0.017300 0.724641 0.056 Uiso 1 1 calc R U . . .
H62B H 0.512474 0.138843 0.767864 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6001(3) 0.8590(2) 0.67296(13) 0.0512(6) Uani 1 1 d . . . . .
H25A H 0.517075 0.848252 0.663379 0.061 Uiso 1 1 calc R U . . .
H25B H 0.650641 0.938215 0.679928 0.061 Uiso 1 1 calc R U . . .
C27 C 0.7458(2) 0.8270(2) 0.74718(12) 0.0463(6) Uani 1 1 d . . . . .
C39 C 0.2147(2) 0.7154(3) 0.91322(13) 0.0531(7) Uani 1 1 d . . . . .
H39 H 0.183113 0.737635 0.946111 0.064 Uiso 1 1 calc R U . . .
C85 C 0.6098(3) 0.0647(2) 0.95187(13) 0.0538(7) Uani 1 1 d . . . . .
H85A H 0.657564 0.140715 0.953442 0.065 Uiso 1 1 d R U . . .
H85B H 0.614824 0.055125 0.993022 0.065 Uiso 1 1 d R U . . .
C16 C 0.7301(2) 0.4471(2) 0.65179(13) 0.0497(6) Uani 1 1 d . . . . .
H16 H 0.712717 0.414529 0.684696 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3005(2) 0.6803(3) 0.92370(12) 0.0526(6) Uani 1 1 d . . . . .
H38 H 0.327680 0.677628 0.963895 0.063 Uiso 1 1 calc R U . . .
C64 C 0.7540(2) 0.8112(2) 0.63505(12) 0.0505(6) Uani 1 1 d . . . . .
H64A H 0.771962 0.770176 0.600133 0.061 Uiso 1 1 calc R U . . .
H64B H 0.806336 0.890109 0.642642 0.061 Uiso 1 1 calc R U . . .
C17 C 0.9355(3) 0.4645(2) 0.67663(13) 0.0566(7) Uani 1 1 d . . . . .
H17 H 0.917271 0.427975 0.707995 0.068 Uiso 1 1 calc R U . . .
C88 C 1.3315(3) 0.3006(3) 0.97506(14) 0.0700(9) Uani 1 1 d . . . . .
H88A H 1.267788 0.234907 0.979421 0.105 Uiso 1 1 calc R U . . .
H88B H 1.342386 0.364354 1.007164 0.105 Uiso 1 1 calc R U . . .
H88C H 1.404506 0.290338 0.978735 0.105 Uiso 1 1 calc R U . . .
C20 C 0.9916(3) 0.5726(2) 0.58483(14) 0.0571(7) Uani 1 1 d . . . . .
H20 H 1.012154 0.609153 0.553684 0.068 Uiso 1 1 calc R U . . .
C87 C 0.0365(3) 0.7607(3) 0.79177(15) 0.0607(8) Uani 1 1 d . . . . .
H87A H 0.001684 0.687890 0.762961 0.091 Uiso 1 1 calc R U . . .
H87B H 0.099388 0.811247 0.776798 0.091 Uiso 1 1 calc R U . . .
H87C H -0.024178 0.788057 0.795451 0.091 Uiso 1 1 calc R U . . .
C2 C 0.2353(3) -0.1228(3) 0.67793(14) 0.0637(8) Uani 1 1 d . . . . .
H2A H 0.186935 -0.198157 0.677263 0.076 Uiso 1 1 d R U . . .
H2B H 0.314224 -0.114547 0.675583 0.076 Uiso 1 1 d R U . . .
C19 C 1.0741(3) 0.5552(2) 0.62103(15) 0.0607(8) Uani 1 1 d . . . . .
C18 C 1.0464(3) 0.4991(3) 0.66619(15) 0.0616(7) Uani 1 1 d . . . . .
H18 H 1.104486 0.485030 0.689447 0.074 Uiso 1 1 calc R U . . .
O12 O -0.4092(3) 0.1217(3) 0.56956(18) 0.0662(10) Uani 0.6 1 d D . P A 1
C80 C -0.1283(4) 0.2280(5) 0.5311(2) 0.0593(12) Uani 0.6 1 d . . P A 1
H80 H -0.099251 0.251797 0.497466 0.071 Uiso 0.6 1 calc R U P A 1
C81 C -0.2444(4) 0.1920(5) 0.5295(3) 0.0654(14) Uani 0.6 1 d . . P A 1
H81 H -0.295361 0.193102 0.495380 0.078 Uiso 0.6 1 calc R U P A 1
C82 C -0.2901(5) 0.1539(4) 0.5763(3) 0.0534(12) Uani 0.6 1 d . . P A 1
C89 C 0.6071(4) 0.7823(3) 0.51096(14) 0.0721(10) Uani 1 1 d . . . . .
H89A H 0.566451 0.802790 0.479741 0.087 Uiso 1 1 d R U . . .
H89B H 0.566801 0.704040 0.506591 0.087 Uiso 1 1 d R U . . .
C02B C 1.2243(3) 0.6471(3) 0.57217(19) 0.0771(10) Uani 1 1 d . . . . .
H02A H 1.174847 0.602111 0.531850 0.116 Uiso 1 1 calc R U . . .
H02B H 1.306822 0.663352 0.571861 0.116 Uiso 1 1 calc R U . . .
H02C H 1.215119 0.715899 0.581909 0.116 Uiso 1 1 calc R U . . .
C78 C -0.0867(3) 0.1922(3) 0.6326(2) 0.0508(12) Uiso 0.6 1 d G . P A 1
C77 C -0.0084(3) 0.1943(3) 0.68206(16) 0.0558(13) Uiso 0.6 1 d G . P A 1
H77 H -0.036582 0.167668 0.715152 0.067 Uiso 0.6 1 calc R U P A 1
C76 C 0.1113(3) 0.2353(4) 0.68308(18) 0.0466(11) Uiso 0.6 1 d G . P A 1
H76 H 0.164785 0.236757 0.716884 0.056 Uiso 0.6 1 calc R U P A 1
C75 C 0.1526(3) 0.2742(5) 0.6347(2) 0.0385(19) Uani 0.6 1 d G . P A 1
C84 C 0.0742(4) 0.2721(7) 0.5852(2) 0.0481(17) Uani 0.6 1 d G . P A 1
H84 H 0.102476 0.298741 0.552110 0.058 Uiso 0.6 1 calc R U P A 1
C79 C -0.0454(4) 0.2311(5) 0.5842(2) 0.0499(15) Uani 0.6 1 d G . P A 1
C83 C -0.2153(9) 0.1521(9) 0.6261(5) 0.053(2) Uani 0.6 1 d . . P A 1
H83 H -0.248639 0.123538 0.657622 0.063 Uiso 0.6 1 calc R U P A 1
C90 C 0.7802(4) 0.9146(3) 0.49693(17) 0.0802(10) Uani 1 1 d . . . . .
H90A H 0.735888 0.925961 0.462307 0.120 Uiso 1 1 calc R U . . .
H90B H 0.858621 0.925749 0.490256 0.120 Uiso 1 1 calc R U . . .
H90C H 0.787710 0.967118 0.534605 0.120 Uiso 1 1 calc R U . . .
C86 C 0.6004(4) -0.1116(3) 0.9207(2) 0.0793(10) Uani 1 1 d . . . . .
H86A H 0.516632 -0.141708 0.901364 0.119 Uiso 1 1 calc R U . . .
H86B H 0.609069 -0.116909 0.963170 0.119 Uiso 1 1 calc R U . . .
H86C H 0.637188 -0.153351 0.898387 0.119 Uiso 1 1 calc R U . . .
C94 C -0.4690(4) 0.0678(4) 0.6035(3) 0.0980(15) Uani 1 1 d D . . . .
H94A H -0.535898 0.004234 0.578380 0.147 Uiso 0.6 1 d R U P A 1
H94B H -0.420688 0.045344 0.628860 0.147 Uiso 0.6 1 d R U P A 1
H94C H -0.495248 0.114204 0.628860 0.147 Uiso 0.6 1 d R U P A 1
H94D H -0.438958 0.070354 0.567040 0.147 Uiso 0.4 1 d R U P A 2
H94E H -0.510688 -0.007256 0.604190 0.147 Uiso 0.4 1 d R U P A 2
H94F H -0.521478 0.103234 0.604190 0.147 Uiso 0.4 1 d R U P A 2
C1 C 0.0733(4) -0.1102(4) 0.6232(2) 0.0931(13) Uani 1 1 d . . . . .
H1A H 0.045260 -0.095689 0.585064 0.140 Uiso 1 1 calc R U . . .
H1B H 0.071292 -0.057514 0.658066 0.140 Uiso 1 1 calc R U . . .
H1C H 0.022467 -0.184954 0.624019 0.140 Uiso 1 1 calc R U . . .
C91 C 0.8408(4) 1.0038(4) 0.8215(3) 0.1119(18) Uani 1 1 d . . . . .
H91A H 0.919067 1.051763 0.846025 0.134 Uiso 0.5 1 d R U P B 1
H91B H 0.792697 0.965243 0.846885 0.134 Uiso 0.5 1 d R U P B 1
H91C H 0.763467 0.981623 0.830735 0.134 Uiso 0.5 1 d R U P C 2
H91D H 0.871767 1.080513 0.821115 0.134 Uiso 0.5 1 d R U P C 2
O10 O 0.7779(5) 1.0620(4) 0.7788(2) 0.0807(14) Uani 0.5 1 d . . P D 1
O11 O 0.9275(5) 0.9802(4) 0.8691(2) 0.0809(14) Uani 0.5 1 d . . P D 2
C92 C 0.7987(9) 1.1624(7) 0.8158(5) 0.111(4) Uani 0.5 1 d . . P D 1
H92A H 0.792550 1.210298 0.790913 0.166 Uiso 0.5 1 d R U P D 1
H92B H 0.742400 1.153448 0.841093 0.166 Uiso 0.5 1 d R U P D 1
H92C H 0.876560 1.193778 0.841093 0.166 Uiso 0.5 1 d R U P D 1
C93 C 1.0381(8) 1.0284(9) 0.8579(5) 0.108(3) Uani 0.5 1 d . . P D 2
H93A H 1.032593 1.014446 0.814583 0.162 Uiso 0.5 1 d R U P D 2
H93B H 1.070713 1.106186 0.875643 0.162 Uiso 0.5 1 d R U P D 2
H93C H 1.087973 0.998586 0.875643 0.162 Uiso 0.5 1 d R U P D 2
O13 O -0.3854(5) 0.1165(5) 0.6498(3) 0.0756(16) Uani 0.4 1 d D . P A 2
C67 C -0.0287(4) 0.2090(5) 0.6679(2) 0.0446(15) Uiso 0.4 1 d G . P A 2
C66 C 0.0926(4) 0.2491(6) 0.6753(3) 0.052(2) Uiso 0.4 1 d G . P A 2
H66 H 0.140535 0.259531 0.713588 0.063 Uiso 0.4 1 calc R U P A 2
C65 C 0.1439(5) 0.2739(9) 0.6265(4) 0.064(5) Uani 0.4 1 d G . P A 2
C70 C 0.0739(8) 0.2587(10) 0.5704(3) 0.056(3) Uani 0.4 1 d G . P A 2
H70 H 0.108913 0.275650 0.537116 0.067 Uiso 0.4 1 calc R U P A 2
C69 C -0.0475(7) 0.2186(8) 0.5631(3) 0.060(3) Uani 0.4 1 d G . P A 2
H69 H -0.095415 0.208125 0.524773 0.072 Uiso 0.4 1 calc R U P A 2
C68 C -0.0988(4) 0.1937(5) 0.6118(3) 0.0456(16) Uiso 0.4 1 d G . P A 2
C71 C -0.229(2) 0.1605(14) 0.6041(10) 0.082(6) Uani 0.4 1 d . . P A 2
H71 H -0.277607 0.151816 0.566240 0.098 Uiso 0.4 1 calc R U P A 2
C72 C -0.2693(9) 0.1455(7) 0.6491(6) 0.071(2) Uani 0.4 1 d . . P A 2
C73 C -0.2010(8) 0.1605(8) 0.7068(4) 0.078(3) Uani 0.4 1 d . . P A 2
H73 H -0.237777 0.150666 0.740378 0.093 Uiso 0.4 1 calc R U P A 2
C74 C -0.0812(8) 0.1895(7) 0.7153(4) 0.068(2) Uani 0.4 1 d . . P A 2
H74 H -0.036553 0.195616 0.753726 0.082 Uiso 0.4 1 calc R U 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
O3 C58 1.436(3) . ?
O3 C85 1.417(4) . ?
O7 C24 1.436(3) . ?
O7 C89 1.411(4) . ?
O6 C40 1.369(3) . ?
O6 C87 1.419(4) . ?
O2 C3 1.446(3) . ?
O2 C2 1.384(4) . ?
O5 C51 1.377(3) . ?
O5 C88 1.414(4) . ?
O4 C85 1.384(4) . ?
O4 C86 1.422(4) . ?
O9 C27 1.438(3) . ?
O9 C91 1.393(6) . ?
O8 C89 1.385(5) . ?
O8 C90 1.420(5) . ?
O009 C19 1.385(4) . ?
O009 C02B 1.397(5) . ?
O1 C2 1.395(4) . ?
O1 C1 1.387(5) . ?
C32 C31 1.488(3) . ?
C32 C33 1.414(3) . ?
C32 C37 1.371(4) . ?
C35 C36 1.426(3) . ?
C35 C34 1.414(4) . ?
C35 C41 1.415(4) . ?
C43 C44 1.418(3) . ?
C43 C42 1.397(4) . ?
C43 C56 1.438(3) . ?
C30 C31 1.412(3) . ?
C30 C45 1.393(4) . ?
C30 C29 1.435(3) . ?
C31 C42 1.385(3) . ?
C44 C45 1.390(3) . ?
C44 C46 1.477(4) . ?
C7 C8 1.398(3) . ?
C7 C6 1.403(4) . ?
C7 C75 1.505(4) . ?
C7 C65 1.574(6) . ?
C9 C8 1.395(4) . ?
C9 C10 1.410(4) . ?
C9 C22 1.444(3) . ?
C8 H8 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.366(4) . ?
C42 H42 0.9500 . ?
C48 C47 1.409(4) . ?
C48 C49 1.415(3) . ?
C48 C53 1.427(4) . ?
C10 C11 1.484(4) . ?
C10 C21 1.389(3) . ?
C56 C57 1.193(3) . ?
C22 C23 1.186(3) . ?
C45 H45 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.374(3) . ?
C36 C37 1.412(4) . ?
C36 C38 1.410(4) . ?
C46 C55 1.428(3) . ?
C11 C12 1.434(4) . ?
C11 C16 1.359(4) . ?
C6 C21 1.396(4) . ?
C6 C5 1.442(3) . ?
C49 C50 1.428(4) . ?
C49 C54 1.410(4) . ?
C29 C28 1.196(3) . ?
C34 H34 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.367(4) . ?
C57 C58 1.485(3) . ?
C58 C59 1.530(4) . ?
C58 C61 1.533(3) . ?
C37 H37 0.9500 . ?
C24 C23 1.486(3) . ?
C24 C25 1.523(4) . ?
C24 C64 1.540(4) . ?
C53 H53 0.9500 . ?
C53 C52 1.356(4) . ?
C4 C5 1.189(3) . ?
C4 C3 1.483(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.358(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.364(4) . ?
C21 H21 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.528(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.528(3) . ?
C3 C60 1.536(3) . ?
C3 C62 1.536(4) . ?
C54 H54 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C40 C39 1.410(4) . ?
C28 C27 1.483(3) . ?
C14 C15 1.405(4) . ?
C14 C13 1.394(4) . ?
C14 C20 1.452(4) . ?
C51 C52 1.410(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C27 1.532(4) . ?
C63 C64 1.525(3) . ?
C15 C16 1.436(4) . ?
C15 C17 1.414(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.524(4) . ?
C26 C27 1.527(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.369(4) . ?
C12 H12 0.9500 . ?
C52 H52 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C39 H39 0.9500 . ?
C39 C38 1.356(4) . ?
C85 H85A 0.9699 . ?
C85 H85B 0.9700 . ?
C16 H16 0.9500 . ?
C38 H38 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.365(5) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.366(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 C18 1.398(5) . ?
C18 H18 0.9500 . ?
O12 C82 1.374(7) . ?
O12 C94 1.285(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.349(7) . ?
C80 C79 1.480(6) . ?
C81 H81 0.9500 . ?
C81 C82 1.372(8) . ?
C82 C83 1.393(10) . ?
C89 H89A 0.9697 . ?
C89 H89B 0.9700 . ?
C02B H02A 0.9800 . ?
C02B H02B 0.9800 . ?
C02B H02C 0.9800 . ?
C78 C77 1.3900 . ?
C78 C79 1.3900 . ?
C78 C83 1.478(10) . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C79 1.3900 . ?
C83 H83 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C94 H94A 0.9601 . ?
C94 H94B 0.9599 . ?
C94 H94C 0.9599 . ?
C94 H94D 0.9602 . ?
C94 H94E 0.9600 . ?
C94 H94F 0.9599 . ?
C94 O13 1.258(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9699 . ?
C91 H91C 0.9700 . ?
C91 H91D 0.9700 . ?
C91 O10 1.672(8) . ?
C91 O11 1.606(8) . ?
O10 C92 1.378(9) . ?
O11 C93 1.378(10) . ?
C92 H92A 0.9599 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9599 . ?
C93 H93A 0.9599 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9599 . ?
O13 C72 1.368(13) . ?
C67 C66 1.3900 . ?
C67 C68 1.3900 . ?
C67 C74 1.356(9) . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 C71 1.51(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.22(2) . ?
C72 C73 1.412(15) . ?
C73 H73 0.9500 . ?
C73 C74 1.386(13) . ?
C74 H74 0.9500 . ?

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
C85 O3 C58 117.21(19) . . ?
C89 O7 C24 116.0(2) . . ?
C40 O6 C87 117.7(2) . . ?
C2 O2 C3 119.1(2) . . ?
C51 O5 C88 117.5(2) . . ?
C85 O4 C86 112.5(2) . . ?
C91 O9 C27 117.6(3) . . ?
C89 O8 C90 113.5(3) . . ?
C19 O009 C02B 117.5(3) . . ?
C1 O1 C2 114.5(3) . . ?
C33 C32 C31 121.7(2) . . ?
C37 C32 C31 120.0(2) . . ?
C37 C32 C33 118.3(2) . . ?
C34 C35 C36 117.5(2) . . ?
C34 C35 C41 123.1(2) . . ?
C41 C35 C36 119.3(2) . . ?
C44 C43 C56 123.2(2) . . ?
C42 C43 C44 120.0(2) . . ?
C42 C43 C56 116.4(2) . . ?
C31 C30 C29 120.1(2) . . ?
C45 C30 C31 119.6(2) . . ?
C45 C30 C29 120.2(2) . . ?
C30 C31 C32 122.4(2) . . ?
C42 C31 C32 119.2(2) . . ?
C42 C31 C30 118.3(2) . . ?
C43 C44 C46 122.4(2) . . ?
C45 C44 C43 117.4(2) . . ?
C45 C44 C46 120.2(2) . . ?
C8 C7 C6 117.1(2) . . ?
C8 C7 C75 120.0(3) . . ?
C8 C7 C65 115.2(4) . . ?
C6 C7 C75 122.9(3) . . ?
C6 C7 C65 127.5(4) . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 C22 119.6(2) . . ?
C10 C9 C22 119.9(2) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.6(2) . . ?
C9 C8 H8 118.7 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(2) . . ?
C34 C33 H33 119.5 . . ?
C43 C42 H42 119.1 . . ?
C31 C42 C43 121.9(2) . . ?
C31 C42 H42 119.1 . . ?
C47 C48 C49 119.0(2) . . ?
C47 C48 C53 122.6(2) . . ?
C49 C48 C53 118.4(2) . . ?
C9 C10 C11 123.0(2) . . ?
C21 C10 C9 116.6(2) . . ?
C21 C10 C11 120.3(2) . . ?
C57 C56 C43 168.9(3) . . ?
C23 C22 C9 172.1(3) . . ?
C30 C45 H45 118.8 . . ?
C44 C45 C30 122.5(2) . . ?
C44 C45 H45 118.8 . . ?
C48 C47 H47 118.9 . . ?
C46 C47 C48 122.2(2) . . ?
C46 C47 H47 118.9 . . ?
C37 C36 C35 119.2(2) . . ?
C38 C36 C35 118.4(2) . . ?
C38 C36 C37 122.3(2) . . ?
C47 C46 C44 121.4(2) . . ?
C47 C46 C55 117.8(2) . . ?
C55 C46 C44 120.8(2) . . ?
C12 C11 C10 120.0(2) . . ?
C16 C11 C10 121.8(2) . . ?
C16 C11 C12 118.2(2) . . ?
C7 C6 C5 124.3(2) . . ?
C21 C6 C7 119.7(2) . . ?
C21 C6 C5 116.0(2) . . ?
C48 C49 C50 119.5(2) . . ?
C54 C49 C48 118.4(2) . . ?
C54 C49 C50 122.0(2) . . ?
C28 C29 C30 174.4(3) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 C35 121.7(2) . . ?
C33 C34 H34 119.1 . . ?
C35 C41 H41 119.9 . . ?
C40 C41 C35 120.1(2) . . ?
C40 C41 H41 119.9 . . ?
C56 C57 C58 169.3(3) . . ?
O3 C58 C57 110.8(2) . . ?
O3 C58 C59 105.97(18) . . ?
O3 C58 C61 112.2(2) . . ?
C57 C58 C59 109.7(2) . . ?
C57 C58 C61 110.2(2) . . ?
C59 C58 C61 107.8(2) . . ?
C32 C37 C36 122.1(2) . . ?
C32 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
O7 C24 C23 111.9(2) . . ?
O7 C24 C25 105.3(2) . . ?
O7 C24 C64 112.4(2) . . ?
C23 C24 C25 109.3(2) . . ?
C23 C24 C64 109.4(2) . . ?
C25 C24 C64 108.3(2) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.9(2) . . ?
C52 C53 H53 119.6 . . ?
C5 C4 C3 167.3(3) . . ?
C46 C55 H55 119.4 . . ?
C54 C55 C46 121.2(2) . . ?
C54 C55 H55 119.4 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C10 C21 C6 123.3(2) . . ?
C10 C21 H21 118.4 . . ?
C6 C21 H21 118.4 . . ?
C4 C5 C6 169.7(3) . . ?
C58 C59 H59A 109.3 . . ?
C58 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
C60 C59 C58 111.71(19) . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C58 C61 H61A 109.4 . . ?
C58 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C58 111.0(2) . . ?
C62 C61 H61A 109.4 . . ?
C62 C61 H61B 109.4 . . ?
O2 C3 C4 112.8(2) . . ?
O2 C3 C60 104.28(19) . . ?
O2 C3 C62 111.8(2) . . ?
C4 C3 C60 108.1(2) . . ?
C4 C3 C62 108.7(2) . . ?
C60 C3 C62 111.0(2) . . ?
C49 C54 H54 119.3 . . ?
C55 C54 C49 121.3(2) . . ?
C55 C54 H54 119.3 . . ?
C59 C60 C3 112.6(2) . . ?
C59 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C3 C60 H60A 109.1 . . ?
C3 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
O6 C40 C39 114.1(2) . . ?
C41 C40 O6 125.5(2) . . ?
C41 C40 C39 120.5(2) . . ?
C29 C28 C27 163.9(3) . . ?
C15 C14 C20 117.8(3) . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 C20 122.1(3) . . ?
C22 C23 C24 168.2(3) . . ?
O5 C51 C52 114.6(2) . . ?
C50 C51 O5 124.5(2) . . ?
C50 C51 C52 120.8(2) . . ?
H63A C63 H63B 107.8 . . ?
C27 C63 H63A 109.0 . . ?
C27 C63 H63B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C64 C63 C27 112.9(2) . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C17 120.1(3) . . ?
C17 C15 C16 121.9(3) . . ?
H26A C26 H26B 107.7 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 114.0(2) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C61 C62 C3 114.1(2) . . ?
C61 C62 H62A 108.7 . . ?
C61 C62 H62B 108.7 . . ?
C3 C62 H62A 108.7 . . ?
C3 C62 H62B 108.7 . . ?
H62A C62 H62B 107.6 . . ?
C24 C25 C26 111.6(2) . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
O9 C27 C28 113.0(2) . . ?
O9 C27 C63 104.2(2) . . ?
O9 C27 C26 112.5(2) . . ?
C28 C27 C63 107.8(2) . . ?
C28 C27 C26 107.8(2) . . ?
C26 C27 C63 111.5(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 C40 120.5(2) . . ?
C38 C39 H39 119.8 . . ?
O3 C85 H85A 108.0 . . ?
O3 C85 H85B 108.4 . . ?
O4 C85 O3 114.8(2) . . ?
O4 C85 H85A 108.0 . . ?
O4 C85 H85B 108.0 . . ?
H85A C85 H85B 109.5 . . ?
C11 C16 C15 122.1(3) . . ?
C11 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C36 C38 H38 119.4 . . ?
C39 C38 C36 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C24 C64 H64A 109.4 . . ?
C24 C64 H64B 109.4 . . ?
C63 C64 C24 111.1(2) . . ?
C63 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C15 C17 H17 119.5 . . ?
C18 C17 C15 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
O5 C88 H88A 109.5 . . ?
O5 C88 H88B 109.5 . . ?
O5 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C14 C20 H20 120.2 . . ?
C19 C20 C14 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
O6 C87 H87A 109.5 . . ?
O6 C87 H87B 109.5 . . ?
O6 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O2 C2 O1 114.7(3) . . ?
O2 C2 H2A 108.3 . . ?
O2 C2 H2B 108.0 . . ?
O1 C2 H2A 108.2 . . ?
O1 C2 H2B 108.2 . . ?
H2A C2 H2B 109.5 . . ?
O009 C19 C18 114.4(3) . . ?
C20 C19 O009 123.7(3) . . ?
C20 C19 C18 121.9(3) . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C94 O12 C82 123.1(4) . . ?
C81 C80 H80 119.4 . . ?
C81 C80 C79 121.2(4) . . ?
C79 C80 H80 119.4 . . ?
C80 C81 H81 119.5 . . ?
C80 C81 C82 121.1(5) . . ?
C82 C81 H81 119.5 . . ?
O12 C82 C83 125.4(5) . . ?
C81 C82 O12 115.2(5) . . ?
C81 C82 C83 119.4(6) . . ?
O7 C89 H89A 108.0 . . ?
O7 C89 H89B 108.0 . . ?
O8 C89 O7 114.6(3) . . ?
O8 C89 H89A 108.1 . . ?
O8 C89 H89B 108.6 . . ?
H89A C89 H89B 109.5 . . ?
O009 C02B H02A 109.5 . . ?
O009 C02B H02B 109.5 . . ?
O009 C02B H02C 109.5 . . ?
H02A C02B H02B 109.5 . . ?
H02A C02B H02C 109.5 . . ?
H02B C02B H02C 109.5 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 C83 125.4(5) . . ?
C79 C78 C83 114.6(5) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 C7 122.2(3) . . ?
C76 C75 C84 120.0 . . ?
C84 C75 C7 117.7(3) . . ?
C75 C84 H84 120.0 . . ?
C79 C84 C75 120.0 . . ?
C79 C84 H84 120.0 . . ?
C78 C79 C80 120.3(3) . . ?
C84 C79 C80 119.7(3) . . ?
C84 C79 C78 120.0 . . ?
C82 C83 C78 123.4(7) . . ?
C82 C83 H83 118.3 . . ?
C78 C83 H83 118.3 . . ?
O8 C90 H90A 109.5 . . ?
O8 C90 H90B 109.5 . . ?
O8 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O4 C86 H86A 109.5 . . ?
O4 C86 H86B 109.5 . . ?
O4 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O12 C94 H94A 109.7 . . ?
O12 C94 H94B 109.7 . . ?
O12 C94 H94C 109.0 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94 H94E 109.5 . . ?
H94D C94 H94F 109.5 . . ?
H94E C94 H94F 109.5 . . ?
O13 C94 H94D 109.9 . . ?
O13 C94 H94E 109.3 . . ?
O13 C94 H94F 109.3 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O9 C91 H91A 115.5 . . ?
O9 C91 H91B 114.8 . . ?
O9 C91 H91C 110.9 . . ?
O9 C91 H91D 111.5 . . ?
O9 C91 O10 85.7(4) . . ?
O9 C91 O11 102.1(4) . . ?
H91A C91 H91B 109.5 . . ?
H91C C91 H91D 109.5 . . ?
O10 C91 H91A 115.3 . . ?
O10 C91 H91B 114.6 . . ?
O11 C91 H91C 110.9 . . ?
O11 C91 H91D 111.9 . . ?
C92 O10 C91 106.2(7) . . ?
C93 O11 C91 106.4(6) . . ?
O10 C92 H92A 109.5 . . ?
O10 C92 H92B 110.0 . . ?
O10 C92 H92C 108.9 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O11 C93 H93A 109.4 . . ?
O11 C93 H93B 109.3 . . ?
O11 C93 H93C 109.7 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O13 C72 124.8(7) . . ?
C66 C67 C68 120.0 . . ?
C74 C67 C66 121.6(6) . . ?
C74 C67 C68 118.3(6) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 C7 120.7(5) . . ?
C70 C65 C7 119.3(5) . . ?
C70 C65 C66 120.0 . . ?
C65 C70 H70 120.0 . . ?
C65 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C67 C68 C71 121.2(9) . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C71 118.5(9) . . ?
C68 C71 H71 121.9 . . ?
C72 C71 C68 116.2(17) . . ?
C72 C71 H71 121.9 . . ?
O13 C72 C73 112.3(10) . . ?
C71 C72 O13 123.5(14) . . ?
C71 C72 C73 124.2(15) . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 121.0(9) . . ?
C74 C73 H73 119.5 . . ?
C67 C74 C73 118.9(8) . . ?
C67 C74 H74 120.5 . . ?
C73 C74 H74 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
O3 C58 C59 C60 179.09(19) . . . . ?
O3 C58 C61 C62 175.4(2) . . . . ?
O7 C24 C23 C22 169.0(13) . . . . ?
O7 C24 C25 C26 -178.8(2) . . . . ?
O7 C24 C64 C63 175.7(2) . . . . ?
O6 C40 C39 C38 178.2(3) . . . . ?
O2 C3 C60 C59 72.1(3) . . . . ?
O2 C3 C62 C61 -67.8(3) . . . . ?
O5 C51 C52 C53 -178.2(3) . . . . ?
O9 C91 O10 C92 -160.6(5) . . . . ?
O9 C91 O11 C93 70.4(6) . . . . ?
O009 C19 C18 C17 177.6(3) . . . . ?
C32 C31 C42 C43 179.4(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C35 C36 C37 C32 1.2(4) . . . . ?
C35 C36 C38 C39 0.9(4) . . . . ?
C35 C41 C40 O6 -178.3(2) . . . . ?
C35 C41 C40 C39 2.1(4) . . . . ?
C43 C44 C45 C30 -0.5(4) . . . . ?
C43 C44 C46 C47 136.7(3) . . . . ?
C43 C44 C46 C55 -45.6(3) . . . . ?
C43 C56 C57 C58 20(3) . . . . ?
C30 C31 C42 C43 -0.8(3) . . . . ?
C31 C32 C33 C34 179.7(2) . . . . ?
C31 C32 C37 C36 179.7(2) . . . . ?
C31 C30 C45 C44 4.3(4) . . . . ?
C44 C43 C42 C31 4.7(4) . . . . ?
C44 C43 C56 C57 -135.0(13) . . . . ?
C44 C46 C55 C54 -176.7(3) . . . . ?
C7 C6 C21 C10 5.1(4) . . . . ?
C7 C6 C5 C4 -147.9(15) . . . . ?
C7 C75 C84 C79 -176.7(5) . . . . ?
C7 C65 C70 C69 -176.8(8) . . . . ?
C9 C10 C11 C12 -35.3(3) . . . . ?
C9 C10 C11 C16 147.1(3) . . . . ?
C9 C10 C21 C6 2.6(4) . . . . ?
C8 C7 C6 C21 -8.1(3) . . . . ?
C8 C7 C6 C5 171.6(2) . . . . ?
C8 C7 C75 C76 -134.1(4) . . . . ?
C8 C7 C75 C84 42.5(4) . . . . ?
C8 C7 C65 C66 -125.8(5) . . . . ?
C8 C7 C65 C70 51.0(5) . . . . ?
C8 C9 C10 C11 172.2(2) . . . . ?
C8 C9 C10 C21 -7.0(3) . . . . ?
C33 C32 C31 C30 65.4(3) . . . . ?
C33 C32 C31 C42 -114.9(3) . . . . ?
C33 C32 C37 C36 -2.5(4) . . . . ?
C42 C43 C44 C45 -4.0(3) . . . . ?
C42 C43 C44 C46 177.2(2) . . . . ?
C42 C43 C56 C57 37.2(14) . . . . ?
C48 C47 C46 C44 178.6(2) . . . . ?
C48 C47 C46 C55 0.8(4) . . . . ?
C48 C49 C50 C51 -2.1(4) . . . . ?
C48 C49 C54 C55 -0.5(4) . . . . ?
C48 C53 C52 C51 -1.2(4) . . . . ?
C10 C9 C8 C7 3.9(4) . . . . ?
C10 C11 C12 C13 179.3(2) . . . . ?
C10 C11 C16 C15 178.1(2) . . . . ?
C56 C43 C44 C45 168.0(2) . . . . ?
C56 C43 C44 C46 -10.8(4) . . . . ?
C56 C43 C42 C31 -167.8(2) . . . . ?
C56 C57 C58 O3 -177.9(13) . . . . ?
C56 C57 C58 C59 -61.2(15) . . . . ?
C56 C57 C58 C61 57.3(15) . . . . ?
C22 C9 C8 C7 -168.7(2) . . . . ?
C22 C9 C10 C11 -15.3(3) . . . . ?
C22 C9 C10 C21 165.6(2) . . . . ?
C45 C30 C31 C32 176.2(2) . . . . ?
C45 C30 C31 C42 -3.6(3) . . . . ?
C45 C44 C46 C47 -42.1(3) . . . . ?
C45 C44 C46 C55 135.6(3) . . . . ?
C47 C48 C49 C50 -177.7(2) . . . . ?
C47 C48 C49 C54 2.4(4) . . . . ?
C47 C48 C53 C52 179.4(3) . . . . ?
C47 C46 C55 C54 1.1(4) . . . . ?
C36 C35 C34 C33 -1.2(4) . . . . ?
C36 C35 C41 C40 -0.6(4) . . . . ?
C46 C44 C45 C30 178.4(2) . . . . ?
C46 C55 C54 C49 -1.2(4) . . . . ?
C11 C10 C21 C6 -176.6(2) . . . . ?
C6 C7 C8 C9 3.8(3) . . . . ?
C6 C7 C75 C76 44.7(6) . . . . ?
C6 C7 C75 C84 -138.7(3) . . . . ?
C6 C7 C65 C66 59.5(8) . . . . ?
C6 C7 C65 C70 -123.8(4) . . . . ?
C49 C48 C47 C46 -2.5(4) . . . . ?
C49 C48 C53 C52 -1.3(4) . . . . ?
C49 C50 C51 O5 179.9(2) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C29 C30 C31 C32 -6.5(3) . . . . ?
C29 C30 C31 C42 173.7(2) . . . . ?
C29 C30 C45 C44 -173.1(2) . . . . ?
C29 C28 C27 O9 -169.4(9) . . . . ?
C29 C28 C27 C63 -54.8(11) . . . . ?
C29 C28 C27 C26 65.7(11) . . . . ?
C34 C35 C36 C37 0.6(3) . . . . ?
C34 C35 C36 C38 -179.9(2) . . . . ?
C34 C35 C41 C40 178.4(2) . . . . ?
C41 C35 C36 C37 179.7(2) . . . . ?
C41 C35 C36 C38 -0.9(4) . . . . ?
C41 C35 C34 C33 179.8(2) . . . . ?
C41 C40 C39 C38 -2.1(4) . . . . ?
C57 C58 C59 C60 59.4(3) . . . . ?
C57 C58 C61 C62 -60.6(3) . . . . ?
C58 O3 C85 O4 -79.0(3) . . . . ?
C58 C59 C60 C3 56.5(3) . . . . ?
C58 C61 C62 C3 -54.9(3) . . . . ?
C37 C32 C31 C30 -116.8(3) . . . . ?
C37 C32 C31 C42 62.9(3) . . . . ?
C37 C32 C33 C34 1.9(4) . . . . ?
C37 C36 C38 C39 -179.6(3) . . . . ?
C24 O7 C89 O8 -77.7(3) . . . . ?
C53 C48 C47 C46 176.8(3) . . . . ?
C53 C48 C49 C50 2.9(4) . . . . ?
C53 C48 C49 C54 -177.0(3) . . . . ?
C4 C3 C60 C59 -167.6(2) . . . . ?
C4 C3 C62 C61 167.0(2) . . . . ?
C50 C49 C54 C55 179.5(3) . . . . ?
C50 C51 C52 C53 2.1(4) . . . . ?
C21 C10 C11 C12 143.9(2) . . . . ?
C21 C10 C11 C16 -33.7(4) . . . . ?
C21 C6 C5 C4 31.8(17) . . . . ?
C5 C6 C21 C10 -174.6(2) . . . . ?
C5 C4 C3 O2 174.5(12) . . . . ?
C5 C4 C3 C60 59.7(14) . . . . ?
C5 C4 C3 C62 -60.9(14) . . . . ?
C59 C58 C61 C62 59.2(3) . . . . ?
C61 C58 C59 C60 -60.6(3) . . . . ?
C3 O2 C2 O1 -73.7(4) . . . . ?
C3 C4 C5 C6 28(3) . . . . ?
C54 C49 C50 C51 177.8(3) . . . . ?
C60 C3 C62 C61 48.2(3) . . . . ?
C40 C39 C38 C36 0.5(5) . . . . ?
C14 C15 C16 C11 2.9(4) . . . . ?
C14 C15 C17 C18 1.0(4) . . . . ?
C14 C13 C12 C11 2.2(4) . . . . ?
C14 C20 C19 O009 -178.8(3) . . . . ?
C14 C20 C19 C18 1.8(4) . . . . ?
C23 C24 C25 C26 60.8(3) . . . . ?
C23 C24 C64 C63 -59.4(3) . . . . ?
C15 C14 C13 C12 1.3(4) . . . . ?
C15 C14 C20 C19 0.7(4) . . . . ?
C15 C17 C18 C19 1.5(4) . . . . ?
C13 C14 C15 C16 -3.7(4) . . . . ?
C13 C14 C15 C17 175.6(3) . . . . ?
C13 C14 C20 C19 -176.9(3) . . . . ?
C12 C11 C16 C15 0.5(4) . . . . ?
C62 C3 C60 C59 -48.4(3) . . . . ?
C25 C24 C23 C22 -74.8(15) . . . . ?
C25 C24 C64 C63 59.7(3) . . . . ?
C25 C26 C27 O9 69.0(3) . . . . ?
C25 C26 C27 C28 -165.8(2) . . . . ?
C25 C26 C27 C63 -47.7(3) . . . . ?
C27 O9 C91 O10 -102.4(3) . . . . ?
C27 O9 C91 O11 90.6(4) . . . . ?
C27 C63 C64 C24 -55.9(3) . . . . ?
C27 C26 C25 C24 53.9(3) . . . . ?
C85 O3 C58 C57 -50.8(3) . . . . ?
C85 O3 C58 C59 -169.8(2) . . . . ?
C85 O3 C58 C61 72.9(3) . . . . ?
C16 C11 C12 C13 -3.0(4) . . . . ?
C16 C15 C17 C18 -179.8(3) . . . . ?
C38 C36 C37 C32 -178.2(3) . . . . ?
C64 C24 C23 C22 43.7(15) . . . . ?
C64 C24 C25 C26 -58.4(3) . . . . ?
C64 C63 C27 O9 -72.9(3) . . . . ?
C64 C63 C27 C28 166.8(2) . . . . ?
C64 C63 C27 C26 48.7(3) . . . . ?
C17 C15 C16 C11 -176.4(3) . . . . ?
C88 O5 C51 C50 -8.7(4) . . . . ?
C88 O5 C51 C52 171.5(3) . . . . ?
C20 C14 C15 C16 178.7(2) . . . . ?
C20 C14 C15 C17 -2.0(4) . . . . ?
C20 C14 C13 C12 178.8(3) . . . . ?
C20 C19 C18 C17 -3.0(5) . . . . ?
C87 O6 C40 C41 -0.3(4) . . . . ?
C87 O6 C40 C39 179.4(3) . . . . ?
C2 O2 C3 C4 59.2(3) . . . . ?
C2 O2 C3 C60 176.3(2) . . . . ?
C2 O2 C3 C62 -63.7(3) . . . . ?
O12 C82 C83 C78 -177.2(6) . . . . ?
C80 C81 C82 O12 178.8(5) . . . . ?
C80 C81 C82 C83 -0.2(11) . . . . ?
C81 C80 C79 C78 2.8(8) . . . . ?
C81 C80 C79 C84 -177.8(5) . . . . ?
C81 C82 C83 C78 1.7(14) . . . . ?
C89 O7 C24 C23 -54.9(3) . . . . ?
C89 O7 C24 C25 -173.6(3) . . . . ?
C89 O7 C24 C64 68.7(3) . . . . ?
C02B O009 C19 C20 0.8(4) . . . . ?
C02B O009 C19 C18 -179.7(3) . . . . ?
C78 C77 C76 C75 0.0 . . . . ?
C77 C78 C79 C80 179.3(6) . . . . ?
C77 C78 C79 C84 0.0 . . . . ?
C77 C78 C83 C82 178.4(7) . . . . ?
C77 C76 C75 C7 176.5(5) . . . . ?
C77 C76 C75 C84 0.0 . . . . ?
C76 C75 C84 C79 0.0 . . . . ?
C75 C7 C8 C9 -177.4(3) . . . . ?
C75 C7 C6 C21 173.1(3) . . . . ?
C75 C7 C6 C5 -7.2(4) . . . . ?
C75 C84 C79 C80 -179.3(6) . . . . ?
C75 C84 C79 C78 0.0 . . . . ?
C79 C80 C81 C82 -2.0(10) . . . . ?
C79 C78 C77 C76 0.0 . . . . ?
C79 C78 C83 C82 -0.8(12) . . . . ?
C83 C78 C77 C76 -179.2(7) . . . . ?
C83 C78 C79 C80 -1.3(7) . . . . ?
C83 C78 C79 C84 179.3(6) . . . . ?
C90 O8 C89 O7 -69.5(3) . . . . ?
C86 O4 C85 O3 -66.1(3) . . . . ?
C94 O12 C82 C81 168.2(5) . . . . ?
C94 O12 C82 C83 -12.8(10) . . . . ?
C94 O13 C72 C71 24.6(16) . . . . ?
C94 O13 C72 C73 -158.0(8) . . . . ?
C1 O1 C2 O2 -60.6(4) . . . . ?
C91 O9 C27 C28 -54.4(4) . . . . ?
C91 O9 C27 C63 -171.1(3) . . . . ?
C91 O9 C27 C26 67.9(4) . . . . ?
O13 C72 C73 C74 179.6(8) . . . . ?
C67 C66 C65 C7 176.7(8) . . . . ?
C67 C66 C65 C70 0.0 . . . . ?
C67 C68 C71 C72 -1.7(18) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C68 C71 -174.2(9) . . . . ?
C66 C67 C74 C73 173.3(7) . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C65 C7 C8 C9 -171.6(4) . . . . ?
C65 C7 C6 C21 166.5(5) . . . . ?
C65 C7 C6 C5 -13.7(5) . . . . ?
C65 C70 C69 C68 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C71 174.4(9) . . . . ?
C69 C68 C71 C72 -176.0(11) . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C68 C67 C74 C73 -3.1(11) . . . . ?
C68 C71 C72 O13 179.2(8) . . . . ?
C68 C71 C72 C73 2(2) . . . . ?
C71 C72 C73 C74 -3.0(18) . . . . ?
C72 C73 C74 C67 3.4(14) . . . . ?
C74 C67 C66 C65 -176.4(8) . . . . ?
C74 C67 C68 C69 176.5(8) . . . . ?
C74 C67 C68 C71 2.3(11) . . . . ?

_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 0.000 143.8 36.2 '2 CH3OH'
2 0.335 0.692 0.245 13.1 0.0 ?
3 0.665 0.308 0.755 13.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2020-10-21
_olex2_date_sample_submission    2020-10-15
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
the crystal was mounted on a mylar loop in perfluoroether oil.
;
_olex2_submission_original_sample_id ESI338_150K
_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_esi392_150k_0m
_database_code_depnum_ccdc_archive 'CCDC 2082784'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
eric.sidler@unibas.ch
alessandro.prescimone@unibas.ch
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H Cl3), C80 H60 O8'
_chemical_formula_sum            'C82 H62 Cl6 O8'
_chemical_formula_weight         1388.01
_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                   8.3260(5)
_cell_length_b                   14.2268(8)
_cell_length_c                   29.3650(18)
_cell_angle_alpha                92.976(4)
_cell_angle_beta                 96.761(3)
_cell_angle_gamma                95.532(3)
_cell_volume                     3431.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    150
_cell_measurement_theta_max      70.11
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.683
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.756
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8269.
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    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39004
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.202
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10477
_reflns_number_total             12486
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         12486
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0950
_refine_ls_restrained_S_all      1.049
_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)+(0.0981P)²+11.0932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2501
_refine_special_details          
;
one CHCl3 solvent molecule is disordered over two orientations with occupancies 0.8 and 0.2/
the least populated one needed the use of eadp restraints.
its C atom had to be refined isotropically.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl8-C83
 1.736 with sigma of 0.02
 Cl3-Cl2 \\sim Cl3-Cl1 \\sim Cl2-Cl1
 with sigma of 0.04
 C81-Cl3 \\sim C81-Cl2 \\sim C81-Cl1
 with sigma of 0.02
 C83-Cl7 \\sim C83-Cl9 \\sim C83-Cl8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8) = Uanis(Cl9) = Uanis(Cl7)
4. Others
 Fixed Sof: Cl3(0.8) Cl2(0.8) Cl1(0.8) C81(0.8) H81(0.8) Cl7(0.2) Cl9(0.2)
 Cl8(0.2) C83(0.2) H83(0.2)
5.a Ternary CH refined with riding coordinates:
 C81(H81), C82(H82), C83(H83)
5.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C68(H68), C23(H23), C2(H2), C69(H69), C32(H32), C4(H4), C57(H57),
 C45(H45), C8(H8), C65(H65), C31(H31), C26(H26), C30(H30), C5(H5), C36(H36),
 C44(H44), C29(H29), C37(H37), C14(H14), C28(H28), C60(H60), C50(H50), C16(H16),
  C13(H13), C49(H49), C71(H71), C43(H43), C72(H72), C17(H17), C52(H52),
 C53(H53), C41(H41), C40(H40), C62(H62), C63(H63)
5.c Idealised Me refined as rotating group:
 C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C78(H78A,H78B,H78C), C76(H76A,
 H76B,H76C)
;
_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
Cl5 Cl 0.5547(2) 0.87650(12) -0.02198(8) 0.0928(6) Uani 1 1 d . . . . .
Cl3 Cl 0.1553(2) 0.5604(2) 0.39716(7) 0.0838(7) Uani 0.8 1 d D . P A 1
Cl4 Cl 0.7297(3) 0.73542(15) 0.02188(9) 0.1190(9) Uani 1 1 d . . . . .
Cl2 Cl 0.2209(5) 0.3917(2) 0.44323(12) 0.1066(10) Uani 0.8 1 d D . P A 1
Cl1 Cl 0.3510(3) 0.5795(2) 0.48319(9) 0.1062(9) Uani 0.8 1 d D . P A 1
O2 O 0.6930(4) 0.1431(2) 0.42560(10) 0.0397(7) Uani 1 1 d . . . . .
O4 O 0.5253(4) 0.8298(2) 0.46229(10) 0.0398(7) Uani 1 1 d . . . . .
O3 O 1.1316(4) 0.8761(2) 0.43154(10) 0.0375(7) Uani 1 1 d . . . . .
O8 O 0.7051(4) 0.3748(2) 0.05895(10) 0.0394(7) Uani 1 1 d . . . . .
O7 O 0.1073(4) 0.4603(2) 0.06108(11) 0.0420(7) Uani 1 1 d . . . . .
O1 O 1.0885(4) 0.0275(2) 0.30411(11) 0.0426(7) Uani 1 1 d . . . . .
O5 O 0.6212(4) 1.2466(2) 0.19257(12) 0.0462(8) Uani 1 1 d . . . . .
O6 O 0.0297(5) 1.0945(2) 0.06212(12) 0.0527(9) Uani 1 1 d . . . . .
Cl6 Cl 0.4633(7) 0.8084(3) 0.06264(13) 0.216(2) Uani 1 1 d . . . . .
C67 C 0.6645(5) 0.9647(3) 0.28172(13) 0.0282(8) Uani 1 1 d . . . . .
H67 H 0.628068 0.994323 0.307810 0.034 Uiso 1 1 calc R U . . .
C3 C 1.0397(4) 0.2558(3) 0.25204(13) 0.0272(8) Uani 1 1 d . . . . .
C68 C 0.7026(5) 0.8733(3) 0.28324(13) 0.0283(8) Uani 1 1 d . . . . .
H68 H 0.692801 0.840845 0.310415 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9012(5) 0.6959(3) 0.28329(13) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.9514(5) 0.4431(3) 0.24532(13) 0.0285(8) Uani 1 1 d . . . . .
C56 C 0.8033(5) 0.5717(3) 0.20558(13) 0.0281(8) Uani 1 1 d . . . . .
C21 C 0.4354(5) 0.5836(3) 0.29383(13) 0.0283(8) Uani 1 1 d . . . . .
C66 C 0.6784(5) 1.0161(3) 0.24210(14) 0.0291(8) Uani 1 1 d . . . . .
C7 C 0.9033(5) 0.5408(3) 0.24322(13) 0.0272(8) Uani 1 1 d . . . . .
C35 C 0.2380(5) 0.7646(3) 0.19122(13) 0.0287(8) Uani 1 1 d . . . . .
C22 C 0.5007(5) 0.5162(3) 0.32668(13) 0.0277(8) Uani 1 1 d . . . . .
C19 C 0.4753(5) 0.7234(3) 0.35094(13) 0.0297(8) Uani 1 1 d . . . . .
C15 C 0.6307(5) 0.8125(3) 0.42810(14) 0.0319(8) Uani 1 1 d . . . . .
C34 C 0.3073(5) 0.7026(3) 0.22617(13) 0.0282(8) Uani 1 1 d . . . . .
C20 C 0.4201(4) 0.6796(3) 0.30579(13) 0.0274(8) Uani 1 1 d . . . . .
C18 C 0.5296(5) 0.7628(3) 0.38740(14) 0.0307(8) Uani 1 1 d . . . . .
C25 C 0.6306(5) 0.3804(3) 0.38454(13) 0.0267(8) Uani 1 1 d . . . . .
C23 C 0.4292(5) 0.4243(3) 0.32364(13) 0.0296(8) Uani 1 1 d . . . . .
H23 H 0.334619 0.407056 0.302319 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0799(5) 0.1616(3) 0.25630(14) 0.0304(8) Uani 1 1 d . . . . .
H2 H 1.123061 0.129473 0.232070 0.036 Uiso 1 1 calc R U . . .
C69 C 0.9364(5) 0.3968(3) 0.28473(13) 0.0302(8) Uani 1 1 d . . . . .
H69 H 0.896344 0.428199 0.309729 0.036 Uiso 1 1 calc R U . . .
C32 C 0.3886(5) 0.5505(3) 0.24845(13) 0.0296(8) Uani 1 1 d . . . . .
H32 H 0.399711 0.486229 0.240107 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4930(5) 0.3547(3) 0.35154(13) 0.0298(8) Uani 1 1 d . . . . .
C4 C 1.0582(5) 0.3060(3) 0.21212(14) 0.0309(8) Uani 1 1 d . . . . .
H4 H 1.102234 0.276593 0.187268 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7561(5) 0.6638(3) 0.20785(13) 0.0287(8) Uani 1 1 d . . . . .
H57 H 0.689381 0.683613 0.182364 0.034 Uiso 1 1 calc R U . . .
C10 C 0.9486(5) 0.7531(3) 0.32532(14) 0.0300(8) Uani 1 1 d . . . . .
C58 C 0.8028(5) 0.7273(3) 0.24576(13) 0.0288(8) Uani 1 1 d . . . . .
C45 C 0.3550(5) 0.7356(3) 0.27173(13) 0.0290(8) Uani 1 1 d . . . . .
H45 H 0.342648 0.799632 0.280197 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2954(5) 0.5658(3) 0.16815(14) 0.0312(8) Uani 1 1 d . . . . .
C8 C 0.9504(5) 0.6048(3) 0.28110(14) 0.0300(8) Uani 1 1 d . . . . .
H8 H 1.018756 0.585699 0.306451 0.036 Uiso 1 1 calc R U . . .
C65 C 0.6409(5) 1.1115(3) 0.23966(14) 0.0320(8) Uani 1 1 d . . . . .
H65 H 0.604238 1.143233 0.265141 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6387(5) 0.5414(3) 0.35967(14) 0.0302(8) Uani 1 1 d . . . . .
H31 H 0.689276 0.604508 0.362262 0.036 Uiso 1 1 calc R U . . .
C33 C 0.3263(5) 0.6066(3) 0.21453(13) 0.0291(8) Uani 1 1 d . . . . .
C55 C 0.7440(5) 0.5108(3) 0.16520(13) 0.0301(8) Uani 1 1 d . . . . .
C59 C 0.7565(5) 0.8261(3) 0.24491(14) 0.0297(8) Uani 1 1 d . . . . .
C26 C 0.6976(5) 0.3100(3) 0.41151(13) 0.0312(8) Uani 1 1 d . . . . .
H26 H 0.787385 0.326913 0.434507 0.037 Uiso 1 1 calc R U . . .
C70 C 0.9788(5) 0.3035(3) 0.28908(13) 0.0291(8) Uani 1 1 d . . . . .
C30 C 0.7009(5) 0.4759(3) 0.38813(14) 0.0308(8) Uani 1 1 d . . . . .
H30 H 0.792090 0.494941 0.410413 0.037 Uiso 1 1 calc R U . . .
C5 C 1.0139(5) 0.3960(3) 0.20869(14) 0.0291(8) Uani 1 1 d . . . . .
H5 H 1.025435 0.427206 0.181254 0.035 Uiso 1 1 calc R U . . .
C1 C 1.0558(5) 0.1177(3) 0.29556(15) 0.0334(9) Uani 1 1 d . . . . .
C38 C 0.1000(5) 0.8788(3) 0.12378(14) 0.0328(9) Uani 1 1 d . . . . .
C54 C 0.6894(5) 0.4670(3) 0.13023(14) 0.0330(9) Uani 1 1 d . . . . .
C36 C 0.1001(5) 0.7291(3) 0.15974(14) 0.0325(8) Uani 1 1 d . . . . .
H36 H 0.052682 0.666090 0.161411 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9800(5) 0.7946(3) 0.36263(14) 0.0319(8) Uani 1 1 d . . . . .
C47 C 0.2735(5) 0.5260(3) 0.13071(14) 0.0324(9) Uani 1 1 d . . . . .
C27 C 0.6320(5) 0.2179(3) 0.40408(13) 0.0314(8) Uani 1 1 d . . . . .
C44 C 0.3055(5) 0.8555(3) 0.18835(14) 0.0319(8) Uani 1 1 d . . . . .
H44 H 0.399642 0.879235 0.208687 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4254(5) 0.2582(3) 0.34624(15) 0.0364(9) Uani 1 1 d . . . . .
H29 H 0.331271 0.240177 0.324874 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0346(5) 0.7839(3) 0.12719(15) 0.0354(9) Uani 1 1 d . . . . .
H37 H -0.056722 0.758051 0.106323 0.043 Uiso 1 1 calc R U . . .
C14 C 0.7092(5) 0.9044(3) 0.41317(13) 0.0319(8) Uani 1 1 d . . . . .
H14 H 0.645600 0.956202 0.410036 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9749(5) 0.8396(3) 0.40901(14) 0.0324(8) Uani 1 1 d . . . . .
C61 C 0.7314(5) 0.9690(3) 0.20363(14) 0.0341(9) Uani 1 1 d . . . . .
C39 C 0.2368(5) 0.9150(3) 0.15537(14) 0.0333(9) Uani 1 1 d . . . . .
C28 C 0.4940(5) 0.1918(3) 0.37132(15) 0.0367(9) Uani 1 1 d . . . . .
H28 H 0.449341 0.127469 0.366896 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7681(5) 0.8745(3) 0.20588(14) 0.0332(9) Uani 1 1 d . . . . .
H60 H 0.801672 0.843363 0.179731 0.040 Uiso 1 1 calc R U . . .
C51 C 0.6011(5) 0.4204(3) 0.08683(13) 0.0328(9) Uani 1 1 d . . . . .
C48 C 0.2672(5) 0.4718(3) 0.08582(14) 0.0341(9) Uani 1 1 d . . . . .
C50 C 0.5371(5) 0.4973(3) 0.05843(13) 0.0341(9) Uani 1 1 d . . . . .
H50 H 0.607381 0.530024 0.039937 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7585(5) 0.7494(3) 0.44531(14) 0.0351(9) Uani 1 1 d . . . . .
H16 H 0.726660 0.697660 0.462591 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8603(5) 0.9163(3) 0.40434(14) 0.0318(8) Uani 1 1 d . . . . .
H13 H 0.900038 0.975853 0.394541 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3881(6) 0.5211(3) 0.05822(14) 0.0359(9) Uani 1 1 d . . . . .
H49 H 0.355553 0.570909 0.040071 0.043 Uiso 1 1 calc R U . . .
C71 C 0.9566(6) 0.2543(3) 0.32918(15) 0.0375(9) Uani 1 1 d . . . . .
H71 H 0.915171 0.285098 0.354132 0.045 Uiso 1 1 calc R U . . .
C43 C 0.0292(5) 0.9378(3) 0.09131(14) 0.0360(9) Uani 1 1 d . . . . .
H43 H -0.061716 0.913239 0.069958 0.043 Uiso 1 1 calc R U . . .
C72 C 0.9938(6) 0.1640(3) 0.33216(15) 0.0394(10) Uani 1 1 d . . . . .
H72 H 0.977990 0.131810 0.359091 0.047 Uiso 1 1 calc R U . . .
C17 C 0.9107(5) 0.7626(3) 0.43756(14) 0.0358(9) Uani 1 1 d . . . . .
H17 H 0.984443 0.721574 0.450617 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4624(5) 0.3515(3) 0.09782(14) 0.0360(9) Uani 1 1 d . . . . .
H52 H 0.484723 0.290035 0.106170 0.043 Uiso 1 1 calc R U . . .
C64 C 0.6582(5) 1.1569(3) 0.20043(16) 0.0375(9) Uani 1 1 d . . . . .
C53 C 0.3127(5) 0.3738(3) 0.09621(14) 0.0364(9) Uani 1 1 d . . . . .
H53 H 0.229522 0.326739 0.101777 0.044 Uiso 1 1 calc R U . . .
C42 C 0.0917(6) 1.0300(3) 0.09070(15) 0.0421(10) Uani 1 1 d . . . . .
C75 C 1.2291(6) 0.9332(4) 0.40469(16) 0.0442(10) Uani 1 1 d . . . . .
H75A H 1.243032 0.896830 0.376397 0.066 Uiso 1 1 calc R U . . .
H75B H 1.335794 0.952217 0.422292 0.066 Uiso 1 1 calc R U . . .
H75C H 1.175636 0.989638 0.396914 0.066 Uiso 1 1 calc R U . . .
C41 C 0.2269(6) 1.0661(3) 0.12179(18) 0.0470(11) Uani 1 1 d . . . . .
H41 H 0.269417 1.130355 0.121250 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2982(6) 1.0099(3) 0.15286(17) 0.0452(11) Uani 1 1 d . . . . .
H40 H 0.391246 1.035428 0.173187 0.054 Uiso 1 1 calc R U . . .
C62 C 0.7501(6) 1.0206(3) 0.16425(17) 0.0473(12) Uani 1 1 d . . . . .
H62 H 0.787798 0.990843 0.138400 0.057 Uiso 1 1 calc R U . . .
C77 C 0.5494(6) 1.2953(3) 0.22702(19) 0.0477(12) Uani 1 1 d . . . . .
H77A H 0.532921 1.359337 0.217887 0.072 Uiso 1 1 calc R U . . .
H77B H 0.621363 1.299205 0.256120 0.072 Uiso 1 1 calc R U . . .
H77C H 0.444419 1.261173 0.230849 0.072 Uiso 1 1 calc R U . . .
C73 C 1.1512(6) -0.0259(3) 0.26871(19) 0.0477(11) Uani 1 1 d . . . . .
H73A H 1.084939 -0.020834 0.239241 0.072 Uiso 1 1 calc R U . . .
H73B H 1.147663 -0.092467 0.276007 0.072 Uiso 1 1 calc R U . . .
H73C H 1.263864 -0.000996 0.266685 0.072 Uiso 1 1 calc R U . . .
C63 C 0.7155(7) 1.1111(3) 0.16275(17) 0.0479(12) Uani 1 1 d . . . . .
H63 H 0.729937 1.144268 0.136041 0.057 Uiso 1 1 calc R U . . .
C74 C 0.8226(7) 0.1650(4) 0.46172(18) 0.0540(13) Uani 1 1 d . . . . .
H74A H 0.919707 0.191463 0.449071 0.081 Uiso 1 1 calc R U . . .
H74B H 0.845868 0.107256 0.476939 0.081 Uiso 1 1 calc R U . . .
H74C H 0.791551 0.211358 0.484069 0.081 Uiso 1 1 calc R U . . .
C79 C 0.0279(6) 0.5448(4) 0.05767(18) 0.0508(12) Uani 1 1 d . . . . .
H79A H -0.080248 0.530179 0.040226 0.076 Uiso 1 1 calc R U . . .
H79B H 0.092421 0.591196 0.041903 0.076 Uiso 1 1 calc R U . . .
H79C H 0.017028 0.571073 0.088552 0.076 Uiso 1 1 calc R U . . .
C80 C 0.8059(6) 0.3125(4) 0.08186(19) 0.0509(12) Uani 1 1 d . . . . .
H80A H 0.894566 0.300702 0.063834 0.076 Uiso 1 1 calc R U . . .
H80B H 0.741316 0.252478 0.085288 0.076 Uiso 1 1 calc R U . . .
H80C H 0.851235 0.341190 0.112273 0.076 Uiso 1 1 calc R U . . .
C78 C -0.1241(7) 1.0650(4) 0.03510(17) 0.0517(12) Uani 1 1 d . . . . .
H78A H -0.112981 1.010427 0.014352 0.078 Uiso 1 1 calc R U . . .
H78B H -0.158654 1.117128 0.017028 0.078 Uiso 1 1 calc R U . . .
H78C H -0.205580 1.047308 0.055498 0.078 Uiso 1 1 calc R U . . .
C76 C 0.6096(7) 0.8768(4) 0.50358(17) 0.0549(13) Uani 1 1 d . . . . .
H76A H 0.667007 0.936645 0.496472 0.082 Uiso 1 1 calc R U . . .
H76B H 0.688302 0.836482 0.517587 0.082 Uiso 1 1 calc R U . . .
H76C H 0.531552 0.889532 0.525052 0.082 Uiso 1 1 calc R U . . .
C81 C 0.2937(8) 0.5064(4) 0.4330(2) 0.0525(15) Uani 0.8 1 d D . P A 1
H81 H 0.392804 0.502293 0.417076 0.063 Uiso 0.8 1 calc R U P A 1
C82 C 0.5402(11) 0.7796(5) 0.0123(3) 0.089(2) Uani 1 1 d . . . . .
H82 H 0.462401 0.728758 -0.005305 0.107 Uiso 1 1 calc R U . . .
Cl7 Cl 0.0654(15) 0.5007(10) 0.4902(4) 0.117(2) Uani 0.2 1 d D . P B 2
Cl9 Cl 0.2974(16) 0.6002(10) 0.4414(5) 0.117(2) Uani 0.2 1 d D . P B 2
Cl8 Cl 0.1854(19) 0.3998(13) 0.4202(5) 0.117(2) Uani 0.2 1 d D . P B 2
C83 C 0.242(4) 0.4909(15) 0.4637(10) 0.108(14) Uiso 0.2 1 d D . P B 2
H83 H 0.331700 0.473358 0.486318 0.130 Uiso 0.2 1 calc R U 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
Cl5 C82 1.752(8) . ?
Cl3 C81 1.731(6) . ?
Cl4 C82 1.752(9) . ?
Cl2 C81 1.739(7) . ?
Cl1 C81 1.750(6) . ?
O2 C27 1.374(5) . ?
O2 C74 1.420(6) . ?
O4 C15 1.436(5) . ?
O4 C76 1.427(6) . ?
O3 C12 1.429(5) . ?
O3 C75 1.424(6) . ?
O8 C51 1.436(5) . ?
O8 C80 1.419(6) . ?
O7 C48 1.430(5) . ?
O7 C79 1.430(6) . ?
O1 C1 1.366(5) . ?
O1 C73 1.433(6) . ?
O5 C64 1.367(5) . ?
O5 C77 1.418(6) . ?
O6 C42 1.372(5) . ?
O6 C78 1.438(6) . ?
Cl6 C82 1.726(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.370(5) . ?
C67 C66 1.415(6) . ?
C3 C2 1.421(5) . ?
C3 C4 1.420(6) . ?
C3 C70 1.421(5) . ?
C68 H68 0.9500 . ?
C68 C59 1.420(5) . ?
C9 C10 1.435(5) . ?
C9 C58 1.412(6) . ?
C9 C8 1.397(5) . ?
C6 C7 1.485(5) . ?
C6 C69 1.374(6) . ?
C6 C5 1.415(5) . ?
C56 C7 1.418(5) . ?
C56 C57 1.405(5) . ?
C56 C55 1.440(5) . ?
C21 C22 1.489(5) . ?
C21 C20 1.415(5) . ?
C21 C32 1.388(6) . ?
C66 C65 1.425(5) . ?
C66 C61 1.420(6) . ?
C7 C8 1.394(5) . ?
C35 C34 1.489(5) . ?
C35 C36 1.421(6) . ?
C35 C44 1.371(6) . ?
C22 C23 1.377(5) . ?
C22 C31 1.417(6) . ?
C19 C20 1.440(5) . ?
C19 C18 1.200(6) . ?
C15 C18 1.482(6) . ?
C15 C14 1.514(6) . ?
C15 C16 1.516(6) . ?
C34 C45 1.394(6) . ?
C34 C33 1.419(5) . ?
C20 C45 1.402(5) . ?
C25 C24 1.416(5) . ?
C25 C26 1.425(5) . ?
C25 C30 1.420(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.421(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.366(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.413(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(6) . ?
C24 C29 1.426(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C57 H57 0.9500 . ?
C57 C58 1.390(6) . ?
C10 C11 1.205(6) . ?
C58 C59 1.494(5) . ?
C45 H45 0.9500 . ?
C46 C33 1.437(6) . ?
C46 C47 1.197(6) . ?
C8 H8 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.365(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(6) . ?
C55 C54 1.191(6) . ?
C59 C60 1.375(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(6) . ?
C70 C71 1.422(6) . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C1 C72 1.407(6) . ?
C38 C37 1.419(6) . ?
C38 C39 1.418(6) . ?
C38 C43 1.417(6) . ?
C54 C51 1.484(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(6) . ?
C11 C12 1.482(6) . ?
C47 C48 1.485(6) . ?
C27 C28 1.416(6) . ?
C44 H44 0.9500 . ?
C44 C39 1.425(6) . ?
C29 H29 0.9500 . ?
C29 C28 1.356(6) . ?
C37 H37 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.311(6) . ?
C12 C13 1.519(6) . ?
C12 C17 1.508(6) . ?
C61 C60 1.410(6) . ?
C61 C62 1.418(6) . ?
C39 C40 1.406(6) . ?
C28 H28 0.9500 . ?
C60 H60 0.9500 . ?
C51 C50 1.510(6) . ?
C51 C52 1.517(6) . ?
C48 C49 1.509(6) . ?
C48 C53 1.516(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.316(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.312(6) . ?
C13 H13 0.9500 . ?
C49 H49 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.356(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.365(7) . ?
C72 H72 0.9500 . ?
C17 H17 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.312(6) . ?
C64 C63 1.410(6) . ?
C53 H53 0.9500 . ?
C42 C41 1.401(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.365(7) . ?
C40 H40 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.347(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C63 H63 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 H81 1.0000 . ?
C82 H82 1.0000 . ?
Cl7 Cl7 1.29(2) 2_566 ?
Cl7 C83 1.75(2) . ?
Cl9 C83 1.76(2) . ?
Cl8 C83 1.762(16) . ?
C83 H83 1.0000 . ?

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 O2 C74 117.0(3) . . ?
C76 O4 C15 112.9(3) . . ?
C75 O3 C12 115.3(3) . . ?
C80 O8 C51 115.4(3) . . ?
C79 O7 C48 115.3(3) . . ?
C1 O1 C73 117.4(3) . . ?
C64 O5 C77 117.4(4) . . ?
C42 O6 C78 116.4(4) . . ?
C68 C67 H67 119.3 . . ?
C68 C67 C66 121.4(3) . . ?
C66 C67 H67 119.3 . . ?
C4 C3 C2 122.9(4) . . ?
C4 C3 C70 117.6(3) . . ?
C70 C3 C2 119.5(4) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C59 121.1(4) . . ?
C59 C68 H68 119.4 . . ?
C58 C9 C10 122.4(3) . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C58 120.1(4) . . ?
C69 C6 C7 118.7(3) . . ?
C69 C6 C5 118.4(3) . . ?
C5 C6 C7 122.9(3) . . ?
C7 C56 C55 122.2(3) . . ?
C57 C56 C7 119.5(3) . . ?
C57 C56 C55 118.3(3) . . ?
C20 C21 C22 124.1(3) . . ?
C32 C21 C22 118.0(3) . . ?
C32 C21 C20 117.9(3) . . ?
C67 C66 C65 122.7(4) . . ?
C67 C66 C61 117.6(3) . . ?
C61 C66 C65 119.8(4) . . ?
C56 C7 C6 123.5(3) . . ?
C8 C7 C6 118.9(3) . . ?
C8 C7 C56 117.5(3) . . ?
C36 C35 C34 119.8(4) . . ?
C44 C35 C34 121.4(4) . . ?
C44 C35 C36 118.9(4) . . ?
C23 C22 C21 118.9(3) . . ?
C23 C22 C31 118.3(3) . . ?
C31 C22 C21 122.7(3) . . ?
C18 C19 C20 175.8(4) . . ?
O4 C15 C18 107.7(3) . . ?
O4 C15 C14 111.1(3) . . ?
O4 C15 C16 111.0(3) . . ?
C18 C15 C14 107.8(3) . . ?
C18 C15 C16 108.2(3) . . ?
C14 C15 C16 110.8(3) . . ?
C45 C34 C35 121.8(3) . . ?
C45 C34 C33 117.0(3) . . ?
C33 C34 C35 121.2(3) . . ?
C21 C20 C19 122.7(3) . . ?
C45 C20 C21 118.6(3) . . ?
C45 C20 C19 118.6(3) . . ?
C19 C18 C15 167.5(4) . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 C30 118.2(3) . . ?
C30 C25 C26 122.2(4) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C3 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C6 C69 H69 119.1 . . ?
C6 C69 C70 121.8(4) . . ?
C70 C69 H69 119.1 . . ?
C21 C32 H32 118.3 . . ?
C21 C32 C33 123.4(4) . . ?
C33 C32 H32 118.3 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 C29 118.7(4) . . ?
C23 C24 C29 121.7(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(4) . . ?
C5 C4 H4 119.3 . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.9(4) . . ?
C58 C57 H57 118.6 . . ?
C11 C10 C9 173.7(4) . . ?
C9 C58 C59 122.3(3) . . ?
C57 C58 C9 117.5(3) . . ?
C57 C58 C59 120.2(3) . . ?
C34 C45 C20 123.7(4) . . ?
C34 C45 H45 118.2 . . ?
C20 C45 H45 118.2 . . ?
C47 C46 C33 175.2(4) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.6(4) . . ?
C7 C8 H8 118.7 . . ?
C66 C65 H65 120.3 . . ?
C64 C65 C66 119.5(4) . . ?
C64 C65 H65 120.3 . . ?
C22 C31 H31 119.4 . . ?
C30 C31 C22 121.3(4) . . ?
C30 C31 H31 119.4 . . ?
C34 C33 C46 122.6(3) . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 C46 117.8(4) . . ?
C54 C55 C56 174.3(4) . . ?
C68 C59 C58 122.6(3) . . ?
C60 C59 C68 118.2(4) . . ?
C60 C59 C58 119.2(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C3 C70 C71 118.7(4) . . ?
C69 C70 C3 119.7(4) . . ?
C69 C70 C71 121.6(4) . . ?
C25 C30 H30 119.6 . . ?
C31 C30 C25 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.4 . . ?
O1 C1 C72 113.1(4) . . ?
C2 C1 O1 125.4(4) . . ?
C2 C1 C72 121.5(4) . . ?
C37 C38 C39 117.8(4) . . ?
C43 C38 C37 122.0(4) . . ?
C43 C38 C39 120.1(4) . . ?
C55 C54 C51 171.8(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(4) . . ?
C37 C36 H36 119.4 . . ?
C10 C11 C12 165.7(4) . . ?
C46 C47 C48 172.5(4) . . ?
O2 C27 C28 114.1(3) . . ?
C26 C27 O2 124.8(4) . . ?
C26 C27 C28 121.1(4) . . ?
C35 C44 H44 119.5 . . ?
C35 C44 C39 121.0(4) . . ?
C39 C44 H44 119.5 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.8(4) . . ?
C28 C29 H29 119.6 . . ?
C38 C37 H37 119.3 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C15 C14 H14 118.3 . . ?
C13 C14 C15 123.5(4) . . ?
C13 C14 H14 118.3 . . ?
O3 C12 C11 113.2(3) . . ?
O3 C12 C13 111.5(3) . . ?
O3 C12 C17 106.7(3) . . ?
C11 C12 C13 108.0(3) . . ?
C11 C12 C17 106.4(3) . . ?
C17 C12 C13 110.9(4) . . ?
C60 C61 C66 119.9(4) . . ?
C60 C61 C62 122.1(4) . . ?
C62 C61 C66 118.0(4) . . ?
C38 C39 C44 119.7(4) . . ?
C40 C39 C38 117.7(4) . . ?
C40 C39 C44 122.6(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C59 C60 C61 121.7(4) . . ?
C59 C60 H60 119.1 . . ?
C61 C60 H60 119.1 . . ?
O8 C51 C54 113.1(3) . . ?
O8 C51 C50 105.0(3) . . ?
O8 C51 C52 111.4(3) . . ?
C54 C51 C50 107.2(3) . . ?
C54 C51 C52 109.3(3) . . ?
C50 C51 C52 110.7(4) . . ?
O7 C48 C47 112.2(3) . . ?
O7 C48 C49 111.2(3) . . ?
O7 C48 C53 107.2(3) . . ?
C47 C48 C49 108.8(3) . . ?
C47 C48 C53 106.8(3) . . ?
C49 C48 C53 110.6(4) . . ?
C51 C50 H50 118.6 . . ?
C49 C50 C51 122.8(4) . . ?
C49 C50 H50 118.6 . . ?
C15 C16 H16 118.3 . . ?
C17 C16 C15 123.3(4) . . ?
C17 C16 H16 118.3 . . ?
C14 C13 C12 123.1(4) . . ?
C14 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C48 C49 H49 118.9 . . ?
C50 C49 C48 122.2(4) . . ?
C50 C49 H49 118.9 . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.7(4) . . ?
C72 C71 H71 119.7 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C1 C72 H72 119.9 . . ?
C71 C72 C1 120.3(4) . . ?
C71 C72 H72 119.9 . . ?
C12 C17 H17 118.3 . . ?
C16 C17 C12 123.5(4) . . ?
C16 C17 H17 118.3 . . ?
C51 C52 H52 118.8 . . ?
C53 C52 C51 122.4(4) . . ?
C53 C52 H52 118.8 . . ?
O5 C64 C63 113.4(4) . . ?
C65 C64 O5 125.9(4) . . ?
C65 C64 C63 120.7(4) . . ?
C48 C53 H53 118.8 . . ?
C52 C53 C48 122.5(4) . . ?
C52 C53 H53 118.8 . . ?
O6 C42 C41 114.8(4) . . ?
C43 C42 O6 125.1(4) . . ?
C43 C42 C41 120.1(4) . . ?
O3 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
O3 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.7(4) . . ?
C40 C41 H41 119.6 . . ?
C39 C40 H40 119.3 . . ?
C41 C40 C39 121.3(4) . . ?
C41 C40 H40 119.3 . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.3 . . ?
O5 C77 H77A 109.5 . . ?
O5 C77 H77B 109.5 . . ?
O5 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C64 C63 H63 119.7 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63 119.7 . . ?
O2 C74 H74A 109.5 . . ?
O2 C74 H74B 109.5 . . ?
O2 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O6 C78 H78A 109.5 . . ?
O6 C78 H78B 109.5 . . ?
O6 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O4 C76 H76A 109.5 . . ?
O4 C76 H76B 109.5 . . ?
O4 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl3 C81 Cl2 112.3(4) . . ?
Cl3 C81 Cl1 108.6(3) . . ?
Cl3 C81 H81 107.4 . . ?
Cl2 C81 Cl1 113.4(4) . . ?
Cl2 C81 H81 107.4 . . ?
Cl1 C81 H81 107.4 . . ?
Cl5 C82 H82 107.7 . . ?
Cl4 C82 Cl5 109.7(5) . . ?
Cl4 C82 H82 107.7 . . ?
Cl6 C82 Cl5 111.3(5) . . ?
Cl6 C82 Cl4 112.6(5) . . ?
Cl6 C82 H82 107.7 . . ?
Cl7 Cl7 C83 174.5(19) 2_566 . ?
Cl7 C83 Cl9 108.4(17) . . ?
Cl7 C83 Cl8 104.7(15) . . ?
Cl7 C83 H83 110.5 . . ?
Cl9 C83 Cl8 112.2(18) . . ?
Cl9 C83 H83 110.5 . . ?
Cl8 C83 H83 110.5 . . ?

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
O2 C27 C28 C29 -177.4(4) . . . . ?
O4 C15 C18 C19 178.7(19) . . . . ?
O4 C15 C14 C13 141.4(4) . . . . ?
O4 C15 C16 C17 -139.6(4) . . . . ?
O3 C12 C13 C14 -135.5(4) . . . . ?
O3 C12 C17 C16 140.4(4) . . . . ?
O8 C51 C50 C49 143.5(4) . . . . ?
O8 C51 C52 C53 -137.2(4) . . . . ?
O7 C48 C49 C50 -141.8(4) . . . . ?
O7 C48 C53 C52 146.7(4) . . . . ?
O1 C1 C72 C71 179.4(4) . . . . ?
O5 C64 C63 C62 -176.9(5) . . . . ?
O6 C42 C41 C40 178.6(5) . . . . ?
C67 C68 C59 C58 178.5(4) . . . . ?
C67 C68 C59 C60 -0.6(6) . . . . ?
C67 C66 C65 C64 179.5(4) . . . . ?
C67 C66 C61 C60 0.0(6) . . . . ?
C67 C66 C61 C62 -178.2(4) . . . . ?
C3 C2 C1 O1 179.8(4) . . . . ?
C3 C2 C1 C72 -0.8(6) . . . . ?
C3 C4 C5 C6 1.5(6) . . . . ?
C3 C70 C71 C72 0.5(6) . . . . ?
C68 C67 C66 C65 -179.5(4) . . . . ?
C68 C67 C66 C61 0.7(6) . . . . ?
C68 C59 C60 C61 1.4(6) . . . . ?
C9 C58 C59 C68 -44.7(6) . . . . ?
C9 C58 C59 C60 134.4(4) . . . . ?
C6 C7 C8 C9 -175.5(4) . . . . ?
C6 C69 C70 C3 0.3(6) . . . . ?
C6 C69 C70 C71 -177.3(4) . . . . ?
C56 C7 C8 C9 0.9(6) . . . . ?
C56 C57 C58 C9 -0.4(6) . . . . ?
C56 C57 C58 C59 176.4(4) . . . . ?
C21 C22 C23 C24 175.1(3) . . . . ?
C21 C22 C31 C30 -176.8(4) . . . . ?
C21 C20 C45 C34 -1.5(6) . . . . ?
C21 C32 C33 C34 -0.5(6) . . . . ?
C21 C32 C33 C46 174.9(4) . . . . ?
C66 C67 C68 C59 -0.4(6) . . . . ?
C66 C65 C64 O5 177.4(4) . . . . ?
C66 C65 C64 C63 -1.3(7) . . . . ?
C66 C61 C60 C59 -1.1(7) . . . . ?
C66 C61 C62 C63 -1.4(8) . . . . ?
C7 C6 C69 C70 179.6(4) . . . . ?
C7 C6 C5 C4 179.5(4) . . . . ?
C7 C56 C57 C58 -0.2(6) . . . . ?
C35 C34 C45 C20 179.7(4) . . . . ?
C35 C34 C33 C32 -178.7(3) . . . . ?
C35 C34 C33 C46 6.1(6) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C35 C44 C39 C38 -2.4(6) . . . . ?
C35 C44 C39 C40 177.0(4) . . . . ?
C22 C21 C20 C19 3.6(6) . . . . ?
C22 C21 C20 C45 -179.3(3) . . . . ?
C22 C21 C32 C33 -179.8(4) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C22 C23 C24 C29 -175.7(4) . . . . ?
C22 C31 C30 C25 1.4(6) . . . . ?
C19 C20 C45 C34 175.8(4) . . . . ?
C15 C14 C13 C12 -1.2(6) . . . . ?
C15 C16 C17 C12 -2.6(6) . . . . ?
C34 C35 C36 C37 -179.6(4) . . . . ?
C34 C35 C44 C39 -178.8(4) . . . . ?
C20 C21 C22 C23 141.0(4) . . . . ?
C20 C21 C22 C31 -42.0(6) . . . . ?
C20 C21 C32 C33 -0.7(6) . . . . ?
C18 C15 C14 C13 -100.8(5) . . . . ?
C18 C15 C16 C17 102.4(5) . . . . ?
C25 C24 C29 C28 -1.8(6) . . . . ?
C25 C26 C27 O2 175.2(4) . . . . ?
C25 C26 C27 C28 -2.7(6) . . . . ?
C23 C22 C31 C30 0.2(6) . . . . ?
C23 C24 C29 C28 176.1(4) . . . . ?
C2 C3 C4 C5 178.2(4) . . . . ?
C2 C3 C70 C69 -179.0(4) . . . . ?
C2 C3 C70 C71 -1.4(6) . . . . ?
C2 C1 C72 C71 -0.1(7) . . . . ?
C69 C6 C7 C56 -132.5(4) . . . . ?
C69 C6 C7 C8 43.7(5) . . . . ?
C69 C6 C5 C4 0.2(6) . . . . ?
C69 C70 C71 C72 178.1(4) . . . . ?
C32 C21 C22 C23 -39.9(5) . . . . ?
C32 C21 C22 C31 137.0(4) . . . . ?
C32 C21 C20 C19 -175.5(4) . . . . ?
C32 C21 C20 C45 1.6(5) . . . . ?
C24 C25 C26 C27 2.3(6) . . . . ?
C24 C25 C30 C31 -1.1(6) . . . . ?
C24 C29 C28 C27 1.6(7) . . . . ?
C4 C3 C2 C1 -178.9(4) . . . . ?
C4 C3 C70 C69 1.3(5) . . . . ?
C4 C3 C70 C71 179.0(4) . . . . ?
C57 C56 C7 C6 176.2(4) . . . . ?
C57 C56 C7 C8 -0.1(5) . . . . ?
C57 C58 C59 C68 138.7(4) . . . . ?
C57 C58 C59 C60 -42.2(5) . . . . ?
C10 C9 C58 C57 -176.1(4) . . . . ?
C10 C9 C58 C59 7.2(6) . . . . ?
C10 C9 C8 C7 175.9(4) . . . . ?
C10 C11 C12 O3 174.9(15) . . . . ?
C10 C11 C12 C13 -61.1(17) . . . . ?
C10 C11 C12 C17 58.0(17) . . . . ?
C58 C9 C8 C7 -1.5(6) . . . . ?
C58 C59 C60 C61 -177.8(4) . . . . ?
C45 C34 C33 C32 0.7(5) . . . . ?
C45 C34 C33 C46 -174.4(4) . . . . ?
C8 C9 C58 C57 1.2(6) . . . . ?
C8 C9 C58 C59 -175.6(4) . . . . ?
C65 C66 C61 C60 -179.8(4) . . . . ?
C65 C66 C61 C62 1.9(6) . . . . ?
C65 C64 C63 C62 1.9(8) . . . . ?
C31 C22 C23 C24 -1.9(6) . . . . ?
C33 C34 C45 C20 0.3(6) . . . . ?
C55 C56 C7 C6 -2.1(6) . . . . ?
C55 C56 C7 C8 -178.4(4) . . . . ?
C55 C56 C57 C58 178.2(4) . . . . ?
C26 C25 C24 C23 -178.1(4) . . . . ?
C26 C25 C24 C29 -0.1(6) . . . . ?
C26 C25 C30 C31 176.3(4) . . . . ?
C26 C27 C28 C29 0.7(7) . . . . ?
C70 C3 C2 C1 1.5(6) . . . . ?
C70 C3 C4 C5 -2.2(6) . . . . ?
C70 C71 C72 C1 0.2(7) . . . . ?
C30 C25 C24 C23 -0.6(6) . . . . ?
C30 C25 C24 C29 177.4(4) . . . . ?
C30 C25 C26 C27 -175.0(4) . . . . ?
C5 C6 C7 C56 48.3(6) . . . . ?
C5 C6 C7 C8 -135.5(4) . . . . ?
C5 C6 C69 C70 -1.1(6) . . . . ?
C38 C39 C40 C41 1.4(7) . . . . ?
C38 C43 C42 O6 -177.4(4) . . . . ?
C38 C43 C42 C41 0.8(7) . . . . ?
C54 C51 C50 C49 -96.0(5) . . . . ?
C54 C51 C52 C53 97.1(5) . . . . ?
C36 C35 C34 C45 -136.5(4) . . . . ?
C36 C35 C34 C33 42.9(5) . . . . ?
C36 C35 C44 C39 1.8(6) . . . . ?
C11 C12 C13 C14 99.4(5) . . . . ?
C11 C12 C17 C16 -98.4(5) . . . . ?
C47 C48 C49 C50 94.1(5) . . . . ?
C47 C48 C53 C52 -92.9(5) . . . . ?
C44 C35 C34 C45 44.2(5) . . . . ?
C44 C35 C34 C33 -136.4(4) . . . . ?
C44 C35 C36 C37 -0.2(6) . . . . ?
C44 C39 C40 C41 -178.0(5) . . . . ?
C37 C38 C39 C44 1.3(6) . . . . ?
C37 C38 C39 C40 -178.1(4) . . . . ?
C37 C38 C43 C42 176.9(4) . . . . ?
C14 C15 C18 C19 58.9(19) . . . . ?
C14 C15 C16 C17 -15.6(6) . . . . ?
C61 C66 C65 C64 -0.7(6) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C39 C38 C37 C36 0.2(6) . . . . ?
C39 C38 C43 C42 -0.7(6) . . . . ?
C60 C61 C62 C63 -179.6(5) . . . . ?
C51 C50 C49 C48 -1.2(6) . . . . ?
C51 C52 C53 C48 -3.4(6) . . . . ?
C50 C51 C52 C53 -20.7(5) . . . . ?
C16 C15 C18 C19 -61.1(19) . . . . ?
C16 C15 C14 C13 17.5(5) . . . . ?
C13 C12 C17 C16 18.8(6) . . . . ?
C49 C48 C53 C52 25.3(5) . . . . ?
C43 C38 C37 C36 -177.4(4) . . . . ?
C43 C38 C39 C44 179.0(4) . . . . ?
C43 C38 C39 C40 -0.4(6) . . . . ?
C43 C42 C41 C40 0.3(8) . . . . ?
C17 C12 C13 C14 -16.8(5) . . . . ?
C52 C51 C50 C49 23.2(5) . . . . ?
C53 C48 C49 C50 -22.9(5) . . . . ?
C42 C41 C40 C39 -1.3(8) . . . . ?
C75 O3 C12 C11 48.7(5) . . . . ?
C75 O3 C12 C13 -73.3(4) . . . . ?
C75 O3 C12 C17 165.5(4) . . . . ?
C62 C61 C60 C59 177.1(4) . . . . ?
C77 O5 C64 C65 -4.0(7) . . . . ?
C77 O5 C64 C63 174.7(4) . . . . ?
C73 O1 C1 C2 -0.9(6) . . . . ?
C73 O1 C1 C72 179.6(4) . . . . ?
C74 O2 C27 C26 7.3(6) . . . . ?
C74 O2 C27 C28 -174.7(4) . . . . ?
C79 O7 C48 C47 48.8(5) . . . . ?
C79 O7 C48 C49 -73.2(5) . . . . ?
C79 O7 C48 C53 165.7(4) . . . . ?
C80 O8 C51 C54 51.0(5) . . . . ?
C80 O8 C51 C50 167.6(4) . . . . ?
C80 O8 C51 C52 -72.6(5) . . . . ?
C78 O6 C42 C43 8.2(7) . . . . ?
C78 O6 C42 C41 -170.0(4) . . . . ?
C76 O4 C15 C18 179.4(4) . . . . ?
C76 O4 C15 C14 -62.8(5) . . . . ?
C76 O4 C15 C16 61.1(5) . . . . ?

_olex2_date_sample_data_collection 2020-09-25
_olex2_date_sample_submission    2020-09-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id ESI392_150K
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_esi392_1_150k
_database_code_depnum_ccdc_archive 'CCDC 2082785'
loop_
_audit_author_name
_audit_author_address
'Alessandro Prescimone'
;University of Basel
Switzerland
;
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_date             2021-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
alessandro.prescimone@unibas.ch
eric.sidler@unibas.ch


# start Validation Reply Form
_vrf_PLAT084_esi392_1_150k       
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.50 Report
RESPONSE: All the crystals that have been tried were quite problematic.
This was by far the best diffracting one of the lot.
The average intensities at medium and high resolutions were weak
despite the long data collection on a metaljet source.
Even longer exposures have been tried and they led to sample degradation
worsening the data quality.
;

_vrf_PLAT082_esi392_1_150k       
;
PROBLEM: High R1 Value                ................... 0.19 Report
RESPONSE: All the crystals that have been tried were quite problematic.
This was by far the best diffracting one of the lot.
The average intensities at medium and high resolutions were weak
despite the long data collection on a metaljet source.
Even longer exposures have been tried and they led to sample degradation
worsening the data quality.
;

_vrf_PLAT340_esi392_1_150k       
;
PROBLEM: Low Bond Precision on C-C Bonds ................... 0.01587 Ang
RESPONSE: All the crystals that have been tried were quite problematic.
This was by far the best diffracting one of the lot.
The average intensities at medium and high resolutions were weak
despite the long data collection on a metaljet source.
Even longer exposures have been tried and they led to sample degradation
worsening the data quality.
;


# end Validation Reply Form





_audit_author_names              'Sidler, E.; Prescimone, A.'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.75(C2 H2 Cl6), C80 H60 O8, 0.75(H2 O)'
_chemical_formula_sum            'C81.50 H63 Cl4.50 O8.75'
_chemical_formula_weight         1341.84
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.9069(6)
_cell_length_b                   8.2560(3)
_cell_length_c                   25.8530(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.952(3)
_cell_angle_gamma                90
_cell_volume                     3603.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    72584
_cell_measurement_temperature    150
_cell_measurement_theta_max      56.96
_cell_measurement_theta_min      1.49
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.749
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.0393
_exptl_absorpt_correction_T_min  0.0002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1397
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 4 30 40.2002
-7 11 -30 24.8457
10 30 -9 15.5131
11 -15 1 13.5408
30 -1 -1 7.9174
-1 0 0 7.2913

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            33799
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         56.788
_diffrn_reflns_theta_min         1.489
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.578
_reflns_Friedel_fraction_full    0.711
_reflns_Friedel_fraction_max     0.656
_reflns_number_gt                10907
_reflns_number_total             12179
_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       
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction        
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.19(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         12179
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.1868
_refine_ls_restrained_S_all      1.081
_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)+(0.5000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4842
_refine_ls_wR_factor_ref         0.5009
_refine_special_details          
;
All the crystals that have been tried were quite problematic.
This was by far the best diffracting one of the lot.
The average intensity was weak despite the long data collection on a
metaljet source.
Longer exposures would lead to sample degratation.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) = Uanis(C80)
3. Others
 Fixed Sof: Cl1(0.5) Cl4(0.5) Cl6(0.5) Cl8(0.5) Cl9(0.5) Cl5(0.5) Cl3(0.5)
 Cl7(0.5) Cl2(0.5) C83(0.5) H83(0.5) C81(0.5) H81(0.5) C82(0.5) H82(0.5)
 O9(0.5) H9A(0.5) H9B(0.5) O10(0.25) H10A(0.25) H10B(0.25)
4.a Riding coordinates:
 C17(H17), C18(H18), C78(H78A,H78B,H78C), O9(H9A), O9(H9B), O10(H10A), O10(H10B)
4.b Ternary CH refined with riding coordinates:
 C83(H83), C81(H81), C82(H82)
4.c Aromatic/amide H refined with riding coordinates:
 C62(H62), C36(H36), C63(H63), C10(H10), C53(H53), C55(H55), C58(H58),
 C57(H57), C2(H2), C8(H8), C50(H50), C54(H54), C3(H3), C6(H6), C12(H12),
 C41(H41), C28(H28), C35(H35), C65(H65), C7(H7), C71(H71), C33(H33), C42(H42),
 C37(H37), C31(H31), C72(H72), C47(H47), C68(H68), C70(H70), C60(H60), C24(H24),
  C30(H30), C59(H59), C67(H67)
4.d Idealised Me refined as rotating group:
 C79(H79A,H79B,H79C), C77(H77A,H77B,H77C), C76(H76A,H76B,H76C), C75(H75A,H75B,
 H75C), C74(H74A,H74B,H74C), C73(H73A,H73B,H73C), C80(H80A,H80B,H80C)
;
_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
Cl1 Cl -0.8329(3) 0.0718(10) 0.1105(2) 0.0786(15) Uani 0.5 1 d . . P A 1
Cl4 Cl -0.9665(3) 0.2264(8) -0.4960(5) 0.115(4) Uani 0.5 1 d . . P B 1
Cl6 Cl -0.9685(7) 0.0725(11) -0.1626(3) 0.101(3) Uani 0.5 1 d . . P C 1
O6 O -0.2954(4) -0.6322(14) -0.2244(3) 0.070(2) Uani 1 1 d . . . . .
Cl8 Cl -0.9638(5) -0.1294(16) 0.0732(6) 0.135(5) Uani 0.5 1 d . . P A 1
Cl9 Cl -0.8675(5) -0.0281(12) -0.4509(4) 0.103(3) Uani 0.5 1 d . . P B 1
O2 O -0.5539(5) 0.0022(12) -0.6052(3) 0.069(2) Uani 1 1 d . . . . .
O7 O -0.5501(5) -0.8023(12) 0.0923(3) 0.0676(19) Uani 1 1 d . . . . .
O5 O -0.3194(5) -0.0164(12) -0.2644(3) 0.0699(19) Uani 1 1 d . . . . .
Cl5 Cl -0.9673(4) -0.0998(12) -0.0674(3) 0.091(2) Uani 0.5 1 d . . P C 1
C13 C -0.6083(5) -0.1181(13) -0.2680(4) 0.056(2) Uani 1 1 d . . . . .
Cl3 Cl -0.8571(5) 0.1619(12) -0.0763(5) 0.102(2) Uani 0.5 1 d . . P C 1
O3 O -1.0623(5) -0.1437(15) -0.2628(5) 0.088(3) Uani 1 1 d . . . . .
Cl7 Cl -0.9711(5) 0.1746(14) 0.0559(5) 0.110(3) Uani 0.5 1 d . . P A 1
O8 O -0.8199(8) -0.514(2) -0.6039(4) 0.103(3) Uani 1 1 d . . . . .
O4 O -1.0412(5) -0.7746(14) -0.2695(4) 0.080(2) Uani 1 1 d . . . . .
C5 C -0.7942(6) -0.3328(15) -0.0665(4) 0.060(2) Uani 1 1 d . . . . .
C62 C -0.5348(6) -0.8436(14) -0.1445(3) 0.057(2) Uani 1 1 d . . . . .
H62 H -0.505697 -0.882286 -0.172489 0.068 Uiso 1 1 calc R U . . .
C4 C -0.7310(6) -0.2165(15) -0.0703(4) 0.060(2) Uani 1 1 d . . . . .
O1 O -0.7804(8) -0.3691(16) 0.0767(4) 0.096(3) Uani 1 1 d . . . . .
C36 C -0.8082(6) -0.4847(13) -0.3676(4) 0.0550(19) Uani 1 1 d . . . . .
H36 H -0.835449 -0.451946 -0.338139 0.066 Uiso 1 1 calc R U . . .
C14 C -0.5214(6) -0.1191(17) -0.2679(3) 0.062(2) Uani 1 1 d . . . . .
C25 C -0.7535(6) -0.6838(17) -0.2671(4) 0.062(2) Uani 1 1 d . . . . .
C66 C -0.5683(6) -0.7843(14) 0.0398(3) 0.055(2) Uani 1 1 d . . . . .
C19 C -0.3528(6) -0.5107(19) -0.2327(4) 0.067(3) Uani 1 1 d . . . . .
C15 C -0.4510(6) -0.1292(16) -0.2661(3) 0.061(2) Uani 1 1 d . . . . .
C46 C -0.7721(5) -0.1496(14) -0.2601(4) 0.057(2) Uani 1 1 d . . . . .
C39 C -0.9106(6) -0.6774(13) -0.2713(4) 0.057(2) Uani 1 1 d . . . . .
C9 C -0.7491(5) -0.2294(14) -0.1651(4) 0.057(2) Uani 1 1 d . . . . .
C63 C -0.5083(5) -0.8778(15) -0.0931(4) 0.057(2) Uani 1 1 d . . . . .
H63 H -0.460943 -0.938159 -0.086766 0.069 Uiso 1 1 calc R U . . .
C61 C -0.6048(6) -0.7517(16) -0.1548(4) 0.063(2) Uani 1 1 d . . . . .
C51 C -0.6307(6) -0.0887(16) -0.4589(4) 0.062(2) Uani 1 1 d . . . . .
C20 C -0.4374(6) -0.5734(16) -0.2355(4) 0.064(2) Uani 1 1 d . . . . .
C40 C -0.9942(6) -0.6302(17) -0.2689(4) 0.065(2) Uani 1 1 d . . . . .
C52 C -0.5622(6) 0.0086(17) -0.4623(4) 0.063(3) Uani 1 1 d . . . . .
C10 C -0.7117(5) -0.1612(13) -0.1208(4) 0.055(2) Uani 1 1 d . . . . .
H10 H -0.673501 -0.077993 -0.124091 0.066 Uiso 1 1 calc R U . . .
C26 C -0.7054(6) -0.6203(14) -0.3067(4) 0.0559(19) Uani 1 1 d . . . . .
C11 C -0.7226(6) -0.1804(12) -0.2173(4) 0.054(2) Uani 1 1 d . . . . .
C27 C -0.7372(6) -0.5760(15) -0.3595(4) 0.060(2) Uani 1 1 d . . . . .
C34 C -0.7981(6) -0.4950(15) -0.4594(4) 0.062(2) Uani 1 1 d . . . . .
C79 C -0.4855(10) -0.9008(18) 0.1073(4) 0.080(4) Uani 1 1 d . . . . .
H79A H -0.465156 -0.869730 0.142047 0.121 Uiso 1 1 calc R U . . .
H79B H -0.443658 -0.887214 0.082742 0.121 Uiso 1 1 calc R U . . .
H79C H -0.502350 -1.014343 0.107492 0.121 Uiso 1 1 calc R U . . .
Cl2 Cl -0.8646(9) 0.026(2) -0.5592(4) 0.137(4) Uani 0.5 1 d . . P B 1
C21 C -0.5042(6) -0.6166(17) -0.2396(4) 0.063(2) Uani 1 1 d . . . . .
C53 C -0.5320(6) 0.0826(18) -0.4167(5) 0.069(3) Uani 1 1 d . . . . .
H53 H -0.489660 0.157366 -0.419280 0.083 Uiso 1 1 calc R U . . .
C55 C -0.5359(5) 0.0455(14) -0.5131(4) 0.057(2) Uani 1 1 d . . . . .
H55 H -0.492325 0.116264 -0.517268 0.068 Uiso 1 1 calc R U . . .
C16 C -0.3653(6) -0.1591(19) -0.2587(4) 0.068(3) Uani 1 1 d . . . . .
C49 C -0.6247(6) -0.0461(15) -0.3633(4) 0.059(2) Uani 1 1 d . . . . .
C56 C -0.5739(7) -0.0216(13) -0.5543(4) 0.059(2) Uani 1 1 d . . . . .
C22 C -0.5879(5) -0.6505(14) -0.2465(4) 0.057(2) Uani 1 1 d . . . . .
C58 C -0.6657(6) -0.1639(17) -0.5029(4) 0.066(3) Uani 1 1 d . . . . .
H58 H -0.708417 -0.237366 -0.499792 0.079 Uiso 1 1 calc R U . . .
C57 C -0.6371(8) -0.1302(19) -0.5511(4) 0.072(3) Uani 1 1 d . . . . .
H57 H -0.660126 -0.179846 -0.581436 0.087 Uiso 1 1 calc R U . . .
C38 C -0.8377(7) -0.6857(13) -0.2719(4) 0.061(2) Uani 1 1 d . . . . .
C2 C -0.7096(9) -0.2070(18) 0.0223(5) 0.075(3) Uani 1 1 d . . . . .
H2 H -0.682723 -0.165429 0.052580 0.089 Uiso 1 1 calc R U . . .
C8 C -0.8087(6) -0.3454(14) -0.1600(4) 0.058(2) Uani 1 1 d . . . . .
H8 H -0.833909 -0.392102 -0.190103 0.070 Uiso 1 1 calc R U . . .
C50 C -0.6589(5) -0.1222(16) -0.4083(4) 0.061(2) Uani 1 1 d . . . . .
H50 H -0.701238 -0.196554 -0.405056 0.073 Uiso 1 1 calc R U . . .
C64 C -0.5510(6) -0.8234(14) -0.0510(4) 0.057(2) Uani 1 1 d . . . . .
C54 C -0.5590(6) 0.0548(16) -0.3691(4) 0.061(2) Uani 1 1 d . . . . .
H54 H -0.533356 0.103888 -0.339569 0.073 Uiso 1 1 calc R U . . .
C3 C -0.6900(8) -0.1523(16) -0.0264(5) 0.072(3) Uani 1 1 d . . . . .
H3 H -0.649703 -0.073371 -0.029789 0.086 Uiso 1 1 calc R U . . .
C17 C -0.3505(6) -0.216(2) -0.2043(4) 0.078(4) Uani 1 1 d . . . . .
H17 H -0.343992 -0.139451 -0.177941 0.093 Uiso 1 1 d R U . . .
C29 C -0.7279(7) -0.5839(15) -0.4531(4) 0.064(2) Uani 1 1 d . . . . .
C6 C -0.8132(7) -0.3774(16) -0.0143(5) 0.067(3) Uani 1 1 d . . . . .
H6 H -0.857298 -0.445557 -0.008993 0.080 Uiso 1 1 calc R U . . .
C12 C -0.6420(6) -0.1591(17) -0.2212(4) 0.064(3) Uani 1 1 d . . . . .
H12 H -0.608043 -0.172763 -0.191026 0.077 Uiso 1 1 calc R U . . .
C23 C -0.6346(6) -0.7166(15) -0.2080(4) 0.060(2) Uani 1 1 d . . . . .
C41 C -1.0129(6) -0.5257(15) -0.3181(4) 0.061(2) Uani 1 1 d . . . . .
H41 H -1.021656 -0.577098 -0.350734 0.073 Uiso 1 1 calc R U . . .
C28 C -0.6969(6) -0.6286(17) -0.4019(4) 0.065(3) Uani 1 1 d . . . . .
H28 H -0.650280 -0.692260 -0.397340 0.077 Uiso 1 1 calc R U . . .
C35 C -0.8393(7) -0.442(2) -0.4154(5) 0.075(3) Uani 1 1 d . . . . .
H35 H -0.886264 -0.378886 -0.419308 0.090 Uiso 1 1 calc R U . . .
C65 C -0.5232(6) -0.8488(16) 0.0013(4) 0.061(2) Uani 1 1 d . . . . .
H65 H -0.475865 -0.907402 0.009496 0.073 Uiso 1 1 calc R U . . .
C7 C -0.8320(7) -0.3941(18) -0.1100(5) 0.073(3) Uani 1 1 d . . . . .
H7 H -0.874078 -0.469358 -0.107113 0.088 Uiso 1 1 calc R U . . .
C71 C -0.3404(5) -0.4427(16) -0.2869(4) 0.061(2) Uani 1 1 d . . . . .
H71 H -0.329549 -0.516868 -0.313704 0.073 Uiso 1 1 calc R U . . .
C33 C -0.8314(7) -0.4730(14) -0.5109(4) 0.063(2) Uani 1 1 d . . . . .
H33 H -0.881489 -0.421555 -0.515497 0.076 Uiso 1 1 calc R U . . .
C42 C -1.0165(6) -0.371(2) -0.3150(4) 0.073(3) Uani 1 1 d . . . . .
H42 H -1.025630 -0.312579 -0.346420 0.087 Uiso 1 1 calc R U . . .
C37 C -0.6240(6) -0.6099(18) -0.2957(4) 0.065(3) Uani 1 1 d . . . . .
H37 H -0.591172 -0.574245 -0.322224 0.079 Uiso 1 1 calc R U . . .
C69 C -0.6229(6) -0.7352(14) -0.0614(4) 0.058(2) Uani 1 1 d . . . . .
C45 C -0.8576(7) -0.1691(17) -0.2608(4) 0.066(3) Uani 1 1 d . . . . .
C32 C -0.7933(8) -0.5237(17) -0.5546(4) 0.068(3) Uani 1 1 d . . . . .
C31 C -0.7141(10) -0.6075(19) -0.5456(5) 0.079(3) Uani 1 1 d . . . . .
H31 H -0.685538 -0.644963 -0.573940 0.095 Uiso 1 1 calc R U . . .
C48 C -0.6596(7) -0.0915(16) -0.3125(4) 0.065(2) Uani 1 1 d . . . . .
C18 C -0.3469(6) -0.3772(19) -0.1926(4) 0.068(3) Uani 1 1 d . . . . .
H18 H -0.339207 -0.408547 -0.158138 0.082 Uiso 1 1 d R U . . .
C72 C -0.3440(5) -0.2892(17) -0.2982(4) 0.063(2) Uani 1 1 d . . . . .
H72 H -0.333022 -0.256206 -0.332326 0.075 Uiso 1 1 calc R U . . .
C47 C -0.7400(6) -0.1051(18) -0.3077(4) 0.065(3) Uani 1 1 d . . . . .
H47 H -0.774804 -0.084269 -0.336948 0.078 Uiso 1 1 calc R U . . .
C68 C -0.6672(7) -0.6780(17) -0.0206(4) 0.067(3) Uani 1 1 d . . . . .
H68 H -0.715591 -0.621810 -0.027621 0.080 Uiso 1 1 calc R U . . .
C44 C -0.9261(6) -0.1945(16) -0.2644(4) 0.064(2) Uani 1 1 d . . . . .
C70 C -0.6470(6) -0.6988(16) -0.1137(4) 0.060(2) Uani 1 1 d . . . . .
H70 H -0.693472 -0.636208 -0.120513 0.072 Uiso 1 1 calc R U . . .
C60 C -1.0021(6) -0.5367(15) -0.2181(4) 0.062(2) Uani 1 1 d . . . . .
H60 H -1.002092 -0.594346 -0.186273 0.074 Uiso 1 1 calc R U . . .
C77 C -0.3395(8) 0.077(2) -0.3098(5) 0.083(4) Uani 1 1 d . . . . .
H77A H -0.397271 0.083826 -0.314858 0.124 Uiso 1 1 calc R U . . .
H77B H -0.317625 0.025065 -0.339996 0.124 Uiso 1 1 calc R U . . .
H77C H -0.317458 0.186368 -0.305662 0.124 Uiso 1 1 calc R U . . .
C24 C -0.7178(6) -0.7270(16) -0.2200(4) 0.063(2) Uani 1 1 d . . . . .
H24 H -0.750575 -0.766106 -0.193930 0.075 Uiso 1 1 calc R U . . .
C30 C -0.6852(8) -0.6277(16) -0.4972(5) 0.070(3) Uani 1 1 d . . . . .
H30 H -0.633828 -0.673360 -0.491749 0.084 Uiso 1 1 calc R U . . .
C76 C -0.4955(7) 0.1227(15) -0.6138(4) 0.065(2) Uani 1 1 d . . . . .
H76A H -0.501703 0.212863 -0.589640 0.098 Uiso 1 1 calc R U . . .
H76B H -0.502201 0.162463 -0.649428 0.098 Uiso 1 1 calc R U . . .
H76C H -0.442612 0.075503 -0.608102 0.098 Uiso 1 1 calc R U . . .
C43 C -1.0071(5) -0.2665(19) -0.2628(4) 0.068(3) Uani 1 1 d . . . . .
C1 C -0.7690(8) -0.323(2) 0.0263(5) 0.080(4) Uani 1 1 d . . . . .
C59 C -1.0085(6) -0.388(2) -0.2179(5) 0.080(4) Uani 1 1 d . . . . .
H59 H -1.015307 -0.341837 -0.184783 0.095 Uiso 1 1 calc R U . . .
C75 C -1.1208(10) -0.740(3) -0.2592(9) 0.104(6) Uani 1 1 d . . . . .
H75A H -1.130259 -0.768641 -0.223291 0.156 Uiso 1 1 calc R U . . .
H75B H -1.156169 -0.803318 -0.282669 0.156 Uiso 1 1 calc R U . . .
H75C H -1.131028 -0.624332 -0.264642 0.156 Uiso 1 1 calc R U . . .
C67 C -0.6395(7) -0.7044(14) 0.0294(4) 0.063(2) Uani 1 1 d . . . . .
H67 H -0.669325 -0.667680 0.057216 0.076 Uiso 1 1 calc R U . . .
C78 C -0.3108(9) -0.730(2) -0.1794(4) 0.079(3) Uani 1 1 d . . . . .
H78A H -0.330050 -0.835241 -0.189833 0.119 Uiso 1 1 d R U . . .
H78B H -0.261940 -0.741831 -0.159113 0.119 Uiso 1 1 d R U . . .
H78C H -0.349190 -0.677551 -0.159113 0.119 Uiso 1 1 d R U . . .
C74 C -1.1424(11) -0.205(2) -0.2604(10) 0.100(5) Uani 1 1 d . . . . .
H74A H -1.151898 -0.237045 -0.224792 0.150 Uiso 1 1 calc R U . . .
H74B H -1.149491 -0.298383 -0.283411 0.150 Uiso 1 1 calc R U . . .
H74C H -1.180042 -0.119492 -0.271398 0.150 Uiso 1 1 calc R U . . .
C73 C -0.8394(13) -0.487(2) 0.0843(7) 0.100(5) Uani 1 1 d . . . . .
H73A H -0.836354 -0.522284 0.120539 0.150 Uiso 1 1 calc R U . . .
H73B H -0.830751 -0.580775 0.061826 0.150 Uiso 1 1 calc R U . . .
H73C H -0.891746 -0.441009 0.075669 0.150 Uiso 1 1 calc R U . . .
C80 C -0.8940(11) -0.446(3) -0.6133(5) 0.103(3) Uani 1 1 d . . . . .
H80A H -0.892059 -0.330766 -0.603799 0.155 Uiso 1 1 calc R U . . .
H80B H -0.932465 -0.501575 -0.592509 0.155 Uiso 1 1 calc R U . . .
H80C H -0.909847 -0.456345 -0.650099 0.155 Uiso 1 1 calc R U . . .
C83 C -0.8979(19) 0.021(4) 0.0663(15) 0.088(7) Uiso 0.5 1 d . . P A 1
H83 H -0.870750 0.003644 0.033295 0.105 Uiso 0.5 1 calc R U P A 1
C81 C -0.875(2) 0.116(3) -0.4943(17) 0.102(13) Uani 0.5 1 d . . P B 1
H81 H -0.830180 0.193665 -0.487324 0.122 Uiso 0.5 1 calc R U P B 1
C82 C -0.9088(13) 0.006(3) -0.1110(10) 0.068(5) Uiso 0.5 1 d . . P C 1
H82 H -0.869047 -0.071552 -0.124336 0.082 Uiso 0.5 1 calc R U P C 1
O9 O -0.8970(8) 0.1618(19) 0.0012(6) 0.060(3) Uiso 0.5 1 d . . P D 2
H9A H -0.915684 0.145155 -0.028233 0.090 Uiso 0.5 1 d R U P D 2
H9B H -0.856024 0.109405 0.005947 0.090 Uiso 0.5 1 d R U P D 2
O10 O -0.893(2) 0.092(5) -0.4058(16) 0.077(8) Uiso 0.25 1 d . . P E 2
H10A H -0.929763 0.152316 -0.417115 0.115 Uiso 0.25 1 d R U P E 2
H10B H -0.909643 0.027426 -0.384005 0.115 Uiso 0.25 1 d R U P E 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
Cl1 C83 1.60(3) . ?
Cl4 C81 1.80(4) . ?
Cl6 C82 1.72(3) . ?
O6 C19 1.404(16) . ?
O6 C78 1.452(16) . ?
Cl8 C83 1.68(4) . ?
Cl9 C81 1.63(3) . ?
O2 C56 1.389(12) . ?
O2 C76 1.427(15) . ?
O7 C66 1.384(11) . ?
O7 C79 1.401(16) . ?
O5 C16 1.423(17) . ?
O5 C77 1.431(18) . ?
Cl5 Cl7 2.162(15) 2_345 ?
Cl5 C82 1.77(3) . ?
C13 C14 1.469(13) . ?
C13 C12 1.405(13) . ?
C13 C48 1.422(16) . ?
Cl3 C82 1.78(3) . ?
O3 C43 1.378(17) . ?
O3 C74 1.45(2) . ?
Cl7 C83 1.78(4) . ?
O8 C32 1.332(14) . ?
O8 C80 1.38(2) . ?
O4 C40 1.432(17) . ?
O4 C75 1.41(2) . ?
C5 C4 1.443(15) . ?
C5 C6 1.452(14) . ?
C5 C7 1.362(19) . ?
C62 H62 0.9500 . ?
C62 C63 1.409(13) . ?
C62 C61 1.419(15) . ?
C4 C10 1.437(13) . ?
C4 C3 1.403(16) . ?
O1 C1 1.378(13) . ?
O1 C73 1.416(19) . ?
C36 H36 0.9500 . ?
C36 C27 1.423(14) . ?
C36 C35 1.363(16) . ?
C14 C15 1.192(15) . ?
C25 C26 1.440(14) . ?
C25 C38 1.423(15) . ?
C25 C24 1.377(15) . ?
C66 C65 1.391(14) . ?
C66 C67 1.387(15) . ?
C19 C20 1.520(14) . ?
C19 C71 1.533(14) . ?
C19 C18 1.513(19) . ?
C15 C16 1.472(14) . ?
C46 C11 1.377(15) . ?
C46 C45 1.454(14) . ?
C46 C47 1.418(13) . ?
C39 C40 1.471(14) . ?
C39 C38 1.236(16) . ?
C9 C10 1.398(13) . ?
C9 C11 1.500(13) . ?
C9 C8 1.401(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.411(14) . ?
C61 C23 1.469(15) . ?
C61 C70 1.380(15) . ?
C51 C52 1.417(16) . ?
C51 C58 1.400(15) . ?
C51 C50 1.441(13) . ?
C20 C21 1.183(16) . ?
C40 C41 1.556(16) . ?
C40 C60 1.536(16) . ?
C52 C53 1.403(16) . ?
C52 C55 1.441(12) . ?
C10 H10 0.9500 . ?
C26 C27 1.486(13) . ?
C26 C37 1.395(14) . ?
C11 C12 1.383(14) . ?
C27 C28 1.389(14) . ?
C34 C29 1.398(16) . ?
C34 C35 1.434(17) . ?
C34 C33 1.431(16) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Cl2 C81 1.85(5) . ?
C21 C22 1.445(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.352(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.334(15) . ?
C16 C17 1.493(16) . ?
C16 C72 1.537(17) . ?
C49 C50 1.419(15) . ?
C49 C54 1.402(16) . ?
C49 C48 1.514(13) . ?
C56 C57 1.401(17) . ?
C22 C23 1.413(14) . ?
C22 C37 1.423(13) . ?
C58 H58 0.9500 . ?
C58 C57 1.387(14) . ?
C57 H57 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.393(17) . ?
C2 C1 1.40(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.427(13) . ?
C50 H50 0.9500 . ?
C64 C65 1.424(13) . ?
C64 C69 1.431(13) . ?
C54 H54 0.9500 . ?
C3 H3 0.9500 . ?
C17 H17 0.9304 . ?
C17 C18 1.37(2) . ?
C29 C28 1.445(14) . ?
C29 C30 1.428(17) . ?
C6 H6 0.9500 . ?
C6 C1 1.33(2) . ?
C12 H12 0.9500 . ?
C23 C24 1.428(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.28(2) . ?
C28 H28 0.9500 . ?
C35 H35 0.9500 . ?
C65 H65 0.9500 . ?
C7 H7 0.9500 . ?
C71 H71 0.9500 . ?
C71 C72 1.301(19) . ?
C33 H33 0.9500 . ?
C33 C32 1.393(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.600(17) . ?
C37 H37 0.9500 . ?
C69 C68 1.407(13) . ?
C69 C70 1.423(12) . ?
C45 C44 1.177(16) . ?
C32 C31 1.516(19) . ?
C31 H31 0.9500 . ?
C31 C30 1.329(19) . ?
C48 C47 1.376(15) . ?
C18 H18 0.9300 . ?
C72 H72 0.9500 . ?
C47 H47 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.369(16) . ?
C44 C43 1.495(14) . ?
C70 H70 0.9500 . ?
C60 H60 0.9500 . ?
C60 C59 1.23(2) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C43 C59 1.54(2) . ?
C59 H59 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C67 H67 0.9500 . ?
C78 H78A 0.9598 . ?
C78 H78B 0.9602 . ?
C78 H78C 0.9600 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C83 H83 1.0000 . ?
C81 H81 1.0000 . ?
C82 H82 1.0000 . ?
O9 H9A 0.8200 . ?
O9 H9B 0.8203 . ?
O10 H10A 0.8400 . ?
O10 H10B 0.8401 . ?

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
C19 O6 C78 111.7(9) . . ?
C56 O2 C76 116.8(9) . . ?
C66 O7 C79 117.6(9) . . ?
C16 O5 C77 115.0(9) . . ?
C82 Cl5 Cl7 143.3(10) . 2_345 ?
C12 C13 C14 116.5(9) . . ?
C12 C13 C48 118.6(8) . . ?
C48 C13 C14 124.7(8) . . ?
C43 O3 C74 112.3(12) . . ?
C83 Cl7 Cl5 158.0(13) . 2_355 ?
C32 O8 C80 116.7(13) . . ?
C75 O4 C40 111.3(12) . . ?
C4 C5 C6 115.5(10) . . ?
C7 C5 C4 120.7(9) . . ?
C7 C5 C6 123.8(10) . . ?
C63 C62 H62 119.8 . . ?
C63 C62 C61 120.3(9) . . ?
C61 C62 H62 119.8 . . ?
C10 C4 C5 118.4(9) . . ?
C3 C4 C5 122.3(10) . . ?
C3 C4 C10 119.3(10) . . ?
C1 O1 C73 117.0(13) . . ?
C27 C36 H36 118.2 . . ?
C35 C36 H36 118.2 . . ?
C35 C36 C27 123.6(10) . . ?
C15 C14 C13 175.7(14) . . ?
C38 C25 C26 122.7(9) . . ?
C24 C25 C26 119.1(9) . . ?
C24 C25 C38 117.8(10) . . ?
O7 C66 C65 124.0(9) . . ?
O7 C66 C67 112.8(9) . . ?
C67 C66 C65 123.0(9) . . ?
O6 C19 C20 113.9(12) . . ?
O6 C19 C71 106.0(9) . . ?
O6 C19 C18 113.3(9) . . ?
C20 C19 C71 104.7(8) . . ?
C18 C19 C20 108.0(10) . . ?
C18 C19 C71 110.7(11) . . ?
C14 C15 C16 172.4(13) . . ?
C11 C46 C45 123.5(9) . . ?
C11 C46 C47 120.1(8) . . ?
C47 C46 C45 116.3(9) . . ?
C38 C39 C40 167.7(12) . . ?
C10 C9 C11 119.0(9) . . ?
C10 C9 C8 119.7(9) . . ?
C8 C9 C11 121.3(9) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.9(9) . . ?
C64 C63 H63 119.6 . . ?
C62 C61 C23 121.5(10) . . ?
C70 C61 C62 119.0(9) . . ?
C70 C61 C23 119.5(10) . . ?
C52 C51 C50 118.4(9) . . ?
C58 C51 C52 120.8(9) . . ?
C58 C51 C50 120.5(10) . . ?
C21 C20 C19 176.7(12) . . ?
O4 C40 C39 108.3(11) . . ?
O4 C40 C41 111.3(9) . . ?
O4 C40 C60 110.8(10) . . ?
C39 C40 C41 105.5(9) . . ?
C39 C40 C60 107.2(9) . . ?
C60 C40 C41 113.4(11) . . ?
C51 C52 C55 118.0(10) . . ?
C53 C52 C51 117.2(9) . . ?
C53 C52 C55 124.0(11) . . ?
C4 C10 H10 119.9 . . ?
C9 C10 C4 120.2(9) . . ?
C9 C10 H10 119.9 . . ?
C25 C26 C27 123.6(9) . . ?
C37 C26 C25 117.7(9) . . ?
C37 C26 C27 118.6(9) . . ?
C46 C11 C9 125.2(8) . . ?
C46 C11 C12 118.6(8) . . ?
C12 C11 C9 116.2(9) . . ?
C36 C27 C26 121.9(9) . . ?
C28 C27 C36 119.5(9) . . ?
C28 C27 C26 118.6(9) . . ?
C29 C34 C35 120.8(10) . . ?
C29 C34 C33 117.8(10) . . ?
C33 C34 C35 121.1(10) . . ?
O7 C79 H79A 109.5 . . ?
O7 C79 H79B 109.5 . . ?
O7 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C20 C21 C22 173.4(14) . . ?
C52 C53 H53 117.8 . . ?
C54 C53 C52 124.5(11) . . ?
C54 C53 H53 117.8 . . ?
C52 C55 H55 120.7 . . ?
C56 C55 C52 118.7(10) . . ?
C56 C55 H55 120.7 . . ?
O5 C16 C15 112.7(12) . . ?
O5 C16 C17 106.9(10) . . ?
O5 C16 C72 111.3(8) . . ?
C15 C16 C17 106.8(8) . . ?
C15 C16 C72 107.1(9) . . ?
C17 C16 C72 111.9(12) . . ?
C50 C49 C48 116.1(10) . . ?
C54 C49 C50 117.8(8) . . ?
C54 C49 C48 125.9(9) . . ?
O2 C56 C57 111.7(9) . . ?
C55 C56 O2 124.4(10) . . ?
C55 C56 C57 123.9(9) . . ?
C23 C22 C21 124.6(9) . . ?
C23 C22 C37 119.5(9) . . ?
C37 C22 C21 115.9(9) . . ?
C51 C58 H58 120.3 . . ?
C57 C58 C51 119.3(10) . . ?
C57 C58 H58 120.3 . . ?
C56 C57 H57 120.6 . . ?
C58 C57 C56 118.8(11) . . ?
C58 C57 H57 120.6 . . ?
C39 C38 C25 173.0(11) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(11) . . ?
C1 C2 H2 120.1 . . ?
C9 C8 H8 119.6 . . ?
C9 C8 C7 120.7(10) . . ?
C7 C8 H8 119.6 . . ?
C51 C50 H50 119.4 . . ?
C49 C50 C51 121.2(9) . . ?
C49 C50 H50 119.4 . . ?
C63 C64 C65 121.9(10) . . ?
C63 C64 C69 118.7(9) . . ?
C65 C64 C69 119.3(9) . . ?
C53 C54 C49 120.3(10) . . ?
C53 C54 H54 119.8 . . ?
C49 C54 H54 119.8 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 C4 118.5(11) . . ?
C2 C3 H3 120.8 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.2(12) . . ?
C18 C17 H17 119.8 . . ?
C34 C29 C28 120.4(10) . . ?
C34 C29 C30 120.0(10) . . ?
C30 C29 C28 119.5(11) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.4(10) . . ?
C1 C6 H6 119.8 . . ?
C13 C12 H12 118.8 . . ?
C11 C12 C13 122.5(9) . . ?
C11 C12 H12 118.8 . . ?
C22 C23 C61 124.0(9) . . ?
C22 C23 C24 116.8(10) . . ?
C24 C23 C61 118.6(9) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.7(11) . . ?
C42 C41 H41 119.7 . . ?
C27 C28 C29 118.2(9) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C36 C35 C34 117.3(11) . . ?
C36 C35 H35 121.4 . . ?
C34 C35 H35 121.4 . . ?
C66 C65 C64 117.2(9) . . ?
C66 C65 H65 121.4 . . ?
C64 C65 H65 121.4 . . ?
C5 C7 C8 120.1(10) . . ?
C5 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C19 C71 H71 118.1 . . ?
C72 C71 C19 123.7(11) . . ?
C72 C71 H71 118.1 . . ?
C34 C33 H33 118.6 . . ?
C32 C33 C34 122.7(11) . . ?
C32 C33 H33 118.6 . . ?
C41 C42 H42 117.1 . . ?
C41 C42 C43 125.8(12) . . ?
C43 C42 H42 117.1 . . ?
C26 C37 C22 122.8(9) . . ?
C26 C37 H37 118.6 . . ?
C22 C37 H37 118.6 . . ?
C68 C69 C64 120.6(9) . . ?
C68 C69 C70 120.3(9) . . ?
C70 C69 C64 119.0(9) . . ?
C44 C45 C46 174.6(14) . . ?
O8 C32 C33 127.7(13) . . ?
O8 C32 C31 115.3(12) . . ?
C33 C32 C31 117.0(10) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.8(11) . . ?
C30 C31 H31 120.6 . . ?
C13 C48 C49 119.5(9) . . ?
C47 C48 C13 118.5(9) . . ?
C47 C48 C49 122.0(10) . . ?
C19 C18 H18 117.0 . . ?
C17 C18 C19 123.9(10) . . ?
C17 C18 H18 119.0 . . ?
C16 C72 H72 118.6 . . ?
C71 C72 C16 122.7(10) . . ?
C71 C72 H72 118.6 . . ?
C46 C47 H47 119.2 . . ?
C48 C47 C46 121.6(9) . . ?
C48 C47 H47 119.2 . . ?
C69 C68 H68 120.5 . . ?
C67 C68 C69 119.0(10) . . ?
C67 C68 H68 120.5 . . ?
C45 C44 C43 165.5(14) . . ?
C61 C70 C69 122.0(9) . . ?
C61 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C40 C60 H60 119.5 . . ?
C59 C60 C40 121.1(12) . . ?
C59 C60 H60 119.5 . . ?
O5 C77 H77A 109.5 . . ?
O5 C77 H77B 109.5 . . ?
O5 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C25 C24 C23 123.9(10) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 H24 118.0 . . ?
C29 C30 H30 118.5 . . ?
C31 C30 C29 122.9(12) . . ?
C31 C30 H30 118.5 . . ?
O2 C76 H76A 109.5 . . ?
O2 C76 H76B 109.5 . . ?
O2 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O3 C43 C42 110.9(10) . . ?
O3 C43 C44 109.2(12) . . ?
O3 C43 C59 116.4(10) . . ?
C44 C43 C42 104.0(9) . . ?
C44 C43 C59 109.4(9) . . ?
C59 C43 C42 106.3(12) . . ?
O1 C1 C2 113.3(13) . . ?
C6 C1 O1 123.5(13) . . ?
C6 C1 C2 123.1(10) . . ?
C60 C59 C43 130.1(13) . . ?
C60 C59 H59 115.0 . . ?
C43 C59 H59 115.0 . . ?
O4 C75 H75A 109.5 . . ?
O4 C75 H75B 109.5 . . ?
O4 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C66 C67 H67 119.6 . . ?
C68 C67 C66 120.7(10) . . ?
C68 C67 H67 119.6 . . ?
O6 C78 H78A 110.5 . . ?
O6 C78 H78B 108.1 . . ?
O6 C78 H78C 109.9 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O3 C74 H74A 109.5 . . ?
O3 C74 H74B 109.5 . . ?
O3 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O1 C73 H73A 109.5 . . ?
O1 C73 H73B 109.5 . . ?
O1 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O8 C80 H80A 109.5 . . ?
O8 C80 H80B 109.5 . . ?
O8 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl1 C83 Cl8 123(2) . . ?
Cl1 C83 Cl7 112(2) . . ?
Cl1 C83 H83 108.6 . . ?
Cl8 C83 Cl7 94.7(16) . . ?
Cl8 C83 H83 108.6 . . ?
Cl7 C83 H83 108.6 . . ?
Cl4 C81 Cl2 107.4(16) . . ?
Cl4 C81 H81 108.5 . . ?
Cl9 C81 Cl4 115(3) . . ?
Cl9 C81 Cl2 109.1(19) . . ?
Cl9 C81 H81 108.5 . . ?
Cl2 C81 H81 108.5 . . ?
Cl6 C82 Cl5 109.1(13) . . ?
Cl6 C82 Cl3 114.3(15) . . ?
Cl6 C82 H82 108.4 . . ?
Cl5 C82 Cl3 108.3(15) . . ?
Cl5 C82 H82 108.4 . . ?
Cl3 C82 H82 108.4 . . ?
H9A O9 H9B 109.5 . . ?
H10A O10 H10B 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
O6 C19 C71 C72 -138.7(10) . . . . ?
O6 C19 C18 C17 134.3(11) . . . . ?
O2 C56 C57 C58 -178.4(12) . . . . ?
O7 C66 C65 C64 178.3(11) . . . . ?
O7 C66 C67 C68 -179.1(11) . . . . ?
O5 C16 C17 C18 -143.9(11) . . . . ?
O5 C16 C72 C71 141.6(10) . . . . ?
Cl5 Cl7 C83 Cl1 -3(5) 2_355 . . . ?
Cl5 Cl7 C83 Cl8 126(3) 2_355 . . . ?
C13 C48 C47 C46 -2(2) . . . . ?
O3 C43 C59 C60 137.5(14) . . . . ?
Cl7 Cl5 C82 Cl6 75.1(19) 2_345 . . . ?
Cl7 Cl5 C82 Cl3 -160.0(8) 2_345 . . . ?
O8 C32 C31 C30 -177.3(15) . . . . ?
O4 C40 C41 C42 140.3(11) . . . . ?
O4 C40 C60 C59 -138.2(11) . . . . ?
C5 C4 C10 C9 -5.3(15) . . . . ?
C5 C4 C3 C2 1.9(19) . . . . ?
C5 C6 C1 O1 -175.6(13) . . . . ?
C5 C6 C1 C2 8(2) . . . . ?
C62 C63 C64 C65 -176.6(11) . . . . ?
C62 C63 C64 C69 1.2(16) . . . . ?
C62 C61 C23 C22 -50.9(17) . . . . ?
C62 C61 C23 C24 138.6(12) . . . . ?
C62 C61 C70 C69 -0.8(19) . . . . ?
C4 C5 C6 C1 -5.9(17) . . . . ?
C4 C5 C7 C8 1.0(18) . . . . ?
C36 C27 C28 C29 1.8(18) . . . . ?
C14 C13 C12 C11 -172.7(11) . . . . ?
C14 C13 C48 C49 -5.7(18) . . . . ?
C14 C13 C48 C47 175.5(12) . . . . ?
C25 C26 C27 C36 45.5(17) . . . . ?
C25 C26 C27 C28 -133.2(13) . . . . ?
C25 C26 C37 C22 -3.7(19) . . . . ?
C19 C71 C72 C16 -3.1(14) . . . . ?
C15 C16 C17 C18 95.2(14) . . . . ?
C15 C16 C72 C71 -94.8(12) . . . . ?
C46 C11 C12 C13 -4.5(18) . . . . ?
C39 C40 C41 C42 -102.5(13) . . . . ?
C39 C40 C60 C59 103.8(13) . . . . ?
C9 C11 C12 C13 178.0(11) . . . . ?
C9 C8 C7 C5 -2.7(18) . . . . ?
C63 C62 C61 C23 -178.9(11) . . . . ?
C63 C62 C61 C70 -1.0(17) . . . . ?
C63 C64 C65 C66 177.3(10) . . . . ?
C63 C64 C69 C68 -179.6(12) . . . . ?
C63 C64 C69 C70 -2.9(17) . . . . ?
C61 C62 C63 C64 0.8(17) . . . . ?
C61 C23 C24 C25 174.3(12) . . . . ?
C51 C52 C53 C54 7(2) . . . . ?
C51 C52 C55 C56 -4.3(17) . . . . ?
C51 C58 C57 C56 0(2) . . . . ?
C20 C19 C71 C72 100.6(13) . . . . ?
C20 C19 C18 C17 -98.6(13) . . . . ?
C40 C41 C42 C43 -2.9(17) . . . . ?
C40 C60 C59 C43 -2.6(18) . . . . ?
C52 C51 C58 C57 -6(2) . . . . ?
C52 C51 C50 C49 6.8(18) . . . . ?
C52 C53 C54 C49 -4(2) . . . . ?
C52 C55 C56 O2 -179.2(10) . . . . ?
C52 C55 C56 C57 -1.7(18) . . . . ?
C10 C4 C3 C2 179.8(12) . . . . ?
C10 C9 C11 C46 -138.5(11) . . . . ?
C10 C9 C11 C12 38.9(14) . . . . ?
C10 C9 C8 C7 0.3(16) . . . . ?
C26 C25 C24 C23 -2(2) . . . . ?
C26 C27 C28 C29 -179.5(11) . . . . ?
C11 C46 C47 C48 0(2) . . . . ?
C11 C9 C10 C4 -174.5(9) . . . . ?
C11 C9 C8 C7 178.4(10) . . . . ?
C27 C36 C35 C34 1(2) . . . . ?
C27 C26 C37 C22 -179.6(12) . . . . ?
C34 C29 C28 C27 -2.2(19) . . . . ?
C34 C29 C30 C31 -9(2) . . . . ?
C34 C33 C32 O8 177.7(14) . . . . ?
C34 C33 C32 C31 1(2) . . . . ?
C79 O7 C66 C65 -4.5(17) . . . . ?
C79 O7 C66 C67 171.2(11) . . . . ?
C21 C22 C23 C61 3.4(19) . . . . ?
C21 C22 C23 C24 174.0(12) . . . . ?
C21 C22 C37 C26 -173.5(12) . . . . ?
C53 C52 C55 C56 -174.0(12) . . . . ?
C55 C52 C53 C54 176.5(12) . . . . ?
C55 C56 C57 C58 4(2) . . . . ?
C16 C17 C18 C19 3.4(17) . . . . ?
C49 C48 C47 C46 179.3(12) . . . . ?
C22 C23 C24 C25 3.1(19) . . . . ?
C58 C51 C52 C53 178.6(12) . . . . ?
C58 C51 C52 C55 8.2(18) . . . . ?
C58 C51 C50 C49 -179.5(11) . . . . ?
C38 C25 C26 C27 -10.4(18) . . . . ?
C38 C25 C26 C37 173.8(12) . . . . ?
C38 C25 C24 C23 -174.1(12) . . . . ?
C38 C39 C40 O4 -174(5) . . . . ?
C38 C39 C40 C41 67(5) . . . . ?
C38 C39 C40 C60 -54(6) . . . . ?
C8 C9 C10 C4 3.7(15) . . . . ?
C8 C9 C11 C46 43.4(15) . . . . ?
C8 C9 C11 C12 -139.3(11) . . . . ?
C50 C51 C52 C53 -7.7(18) . . . . ?
C50 C51 C52 C55 -178.1(11) . . . . ?
C50 C51 C58 C57 -179.7(13) . . . . ?
C50 C49 C54 C53 2.6(17) . . . . ?
C50 C49 C48 C13 138.4(11) . . . . ?
C50 C49 C48 C47 -42.8(17) . . . . ?
C64 C69 C68 C67 1.6(19) . . . . ?
C64 C69 C70 C61 2.7(19) . . . . ?
C54 C49 C50 C51 -4.1(17) . . . . ?
C54 C49 C48 C13 -37.1(17) . . . . ?
C54 C49 C48 C47 141.7(13) . . . . ?
C3 C4 C10 C9 176.7(11) . . . . ?
C3 C2 C1 O1 178.2(14) . . . . ?
C3 C2 C1 C6 -5(2) . . . . ?
C17 C16 C72 C71 22.0(14) . . . . ?
C29 C34 C35 C36 -2(2) . . . . ?
C29 C34 C33 C32 -5.7(18) . . . . ?
C6 C5 C4 C10 -177.1(10) . . . . ?
C6 C5 C4 C3 0.8(16) . . . . ?
C6 C5 C7 C8 -179.0(11) . . . . ?
C12 C13 C48 C49 179.6(11) . . . . ?
C12 C13 C48 C47 0.8(18) . . . . ?
C23 C61 C70 C69 177.2(11) . . . . ?
C23 C22 C37 C26 5.3(19) . . . . ?
C41 C40 C60 C59 -12.2(15) . . . . ?
C41 C42 C43 O3 -137.5(12) . . . . ?
C41 C42 C43 C44 105.2(14) . . . . ?
C41 C42 C43 C59 -10.2(14) . . . . ?
C28 C29 C30 C31 172.1(14) . . . . ?
C35 C36 C27 C26 180.0(12) . . . . ?
C35 C36 C27 C28 -1.3(19) . . . . ?
C35 C34 C29 C28 2.2(19) . . . . ?
C35 C34 C29 C30 -176.3(13) . . . . ?
C35 C34 C33 C32 -179.7(13) . . . . ?
C65 C66 C67 C68 -3.3(19) . . . . ?
C65 C64 C69 C68 -1.9(18) . . . . ?
C65 C64 C69 C70 174.9(11) . . . . ?
C7 C5 C4 C10 2.9(16) . . . . ?
C7 C5 C4 C3 -179.1(12) . . . . ?
C7 C5 C6 C1 174.1(13) . . . . ?
C71 C19 C18 C17 15.4(14) . . . . ?
C33 C34 C29 C28 -171.8(11) . . . . ?
C33 C34 C29 C30 9.7(18) . . . . ?
C33 C34 C35 C36 172.2(12) . . . . ?
C33 C32 C31 C30 0(2) . . . . ?
C42 C43 C59 C60 13.5(16) . . . . ?
C37 C26 C27 C36 -138.8(12) . . . . ?
C37 C26 C27 C28 42.5(17) . . . . ?
C37 C22 C23 C61 -175.4(12) . . . . ?
C37 C22 C23 C24 -4.7(17) . . . . ?
C69 C64 C65 C66 -0.4(17) . . . . ?
C69 C68 C67 C66 1(2) . . . . ?
C45 C46 C11 C9 -3.3(18) . . . . ?
C45 C46 C11 C12 179.4(12) . . . . ?
C45 C46 C47 C48 -176.5(13) . . . . ?
C45 C44 C43 O3 156(5) . . . . ?
C45 C44 C43 C42 -86(5) . . . . ?
C45 C44 C43 C59 27(5) . . . . ?
C32 C31 C30 C29 4(2) . . . . ?
C48 C13 C12 C11 2.5(18) . . . . ?
C48 C49 C50 C51 180.0(11) . . . . ?
C48 C49 C54 C53 178.1(12) . . . . ?
C18 C19 C71 C72 -15.6(13) . . . . ?
C72 C16 C17 C18 -21.8(14) . . . . ?
C47 C46 C11 C9 -179.5(11) . . . . ?
C47 C46 C11 C12 3.2(17) . . . . ?
C68 C69 C70 C61 179.5(12) . . . . ?
C44 C43 C59 C60 -98.2(15) . . . . ?
C70 C61 C23 C22 131.2(12) . . . . ?
C70 C61 C23 C24 -39.3(17) . . . . ?
C70 C69 C68 C67 -175.1(12) . . . . ?
C60 C40 C41 C42 14.5(15) . . . . ?
C77 O5 C16 C15 -48.8(13) . . . . ?
C77 O5 C16 C17 -166.0(11) . . . . ?
C77 O5 C16 C72 71.5(13) . . . . ?
C24 C25 C26 C27 177.5(12) . . . . ?
C24 C25 C26 C37 1.8(18) . . . . ?
C30 C29 C28 C27 176.2(12) . . . . ?
C76 O2 C56 C55 -8.4(16) . . . . ?
C76 O2 C56 C57 173.9(10) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C75 O4 C40 C39 170.9(13) . . . . ?
C75 O4 C40 C41 -73.6(15) . . . . ?
C75 O4 C40 C60 53.6(15) . . . . ?
C67 C66 C65 C64 3.0(17) . . . . ?
C78 O6 C19 C20 -53.3(13) . . . . ?
C78 O6 C19 C71 -167.8(10) . . . . ?
C78 O6 C19 C18 70.7(13) . . . . ?
C74 O3 C43 C42 66.9(16) . . . . ?
C74 O3 C43 C44 -179.1(14) . . . . ?
C74 O3 C43 C59 -54.7(17) . . . . ?
C73 O1 C1 C2 -179.7(16) . . . . ?
C73 O1 C1 C6 4(2) . . . . ?
C80 O8 C32 C33 0(3) . . . . ?
C80 O8 C32 C31 176.8(17) . . . . ?

_olex2_date_sample_data_collection 2021-02-16
_olex2_date_sample_submission    2021-02-12
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
;
The crystal was mounted on a mylar loop in perfluoroether oil
;
_olex2_submission_original_sample_id ESI392_150K
_olex2_submission_special_instructions 'No special instructions were received'



_exptl_crystal_preparation       Luminescent
