# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20200121_haino_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1981472'
loop_
_audit_author_name
_audit_author_address
'Daisuke Shimoyama'
;Hiroshima University
Japan
;
_audit_update_record             
;
2020-02-03 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;

_audit_creation_date             2020-01-22T22:02:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C154 H122 Cl6 O16'
_chemical_formula_weight         2441.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.895(6)
_cell_length_b                   13.566(6)
_cell_length_c                   21.429(10)
_cell_angle_alpha                89.762(5)
_cell_angle_beta                 74.368(5)
_cell_angle_gamma                73.348(5)
_cell_volume                     3180(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3693
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.78

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             1276.0
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_number            34209
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.179
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.955
_reflns_Friedel_coverage         0
_reflns_number_total             14926
_reflns_number_gt                6755
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14926
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2483
_refine_ls_R_factor_gt           0.149
_refine_ls_wR_factor_ref         0.4297
_refine_ls_wR_factor_gt          0.3844
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.193
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.133

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7540(5) 0.1315(4) 0.3186(3) 0.0284(12) Uani 1 1 d . . . . .
C2 C 0.7045(5) 0.0743(4) 0.2856(3) 0.0285(13) Uani 1 1 d . . . . .
C3 C 0.7401(5) 0.0585(4) 0.2179(3) 0.0254(12) Uani 1 1 d . . . . .
C4 C 0.8295(5) 0.1021(4) 0.1838(3) 0.0264(12) Uani 1 1 d . . . . .
H4 H 0.8545 0.0932 0.1377 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8839(4) 0.1583(4) 0.2148(3) 0.0250(12) Uani 1 1 d . . . . .
C6 C 0.8435(5) 0.1731(4) 0.2822(3) 0.0285(13) Uani 1 1 d . . . . .
C7 C 0.9766(5) 0.2114(4) 0.1783(3) 0.0244(12) Uani 1 1 d . . . . .
H7 H 1.0259 0.2174 0.2085 0.029 Uiso 1 1 calc R U . . .
C8 C 0.9080(4) 0.3212(4) 0.1695(3) 0.0252(12) Uani 1 1 d . . . . .
C9 C 0.8788(5) 0.3991(4) 0.2196(3) 0.0284(13) Uani 1 1 d . . . . .
C10 C 0.8117(5) 0.4993(4) 0.2135(3) 0.0295(13) Uani 1 1 d . . . . .
C11 C 0.7737(5) 0.5232(4) 0.1579(3) 0.0260(12) Uani 1 1 d . . . . .
C12 C 0.7993(5) 0.4483(4) 0.1082(3) 0.0249(12) Uani 1 1 d . . . . .
C13 C 0.8668(4) 0.3483(4) 0.1151(3) 0.0257(12) Uani 1 1 d . . . . .
H13 H 0.8853 0.2964 0.0811 0.031 Uiso 1 1 calc R U . . .
C14 C 0.7444(5) 0.4756(4) 0.0509(3) 0.0264(12) Uani 1 1 d . . . . .
H14 H 0.7418 0.5485 0.0418 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6146(5) 0.4707(4) 0.0727(3) 0.0243(12) Uani 1 1 d . . . . .
C16 C 0.5173(5) 0.5527(4) 0.1081(3) 0.0255(12) Uani 1 1 d . . . . .
C17 C 0.3982(5) 0.5452(4) 0.1298(3) 0.0277(12) Uani 1 1 d . . . . .
C18 C 0.3754(5) 0.4548(4) 0.1122(3) 0.0273(12) Uani 1 1 d . . . . .
C19 C 0.4711(5) 0.3706(4) 0.0765(3) 0.0253(12) Uani 1 1 d . . . . .
C20 C 0.5877(5) 0.3821(4) 0.0591(3) 0.0244(12) Uani 1 1 d . . . . .
H20 H 0.6535 0.325 0.0361 0.029 Uiso 1 1 calc R U . . .
C21 C 0.4507(5) 0.2709(4) 0.0585(3) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.3676 0.2877 0.0517 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4517(5) 0.2056(4) 0.1169(3) 0.0243(12) Uani 1 1 d . . . . .
C23 C 0.3466(5) 0.2259(4) 0.1697(3) 0.0285(13) Uani 1 1 d . . . . .
C24 C 0.3471(6) 0.1758(5) 0.2264(3) 0.0380(8) Uani 1 1 d . . . . .
C25 C 0.4539(5) 0.1006(4) 0.2303(3) 0.0297(13) Uani 1 1 d . . . . .
C26 C 0.5610(5) 0.0773(4) 0.1779(3) 0.0288(13) Uani 1 1 d . . . . .
C27 C 0.5567(5) 0.1322(4) 0.1227(3) 0.0259(12) Uani 1 1 d . . . . .
H27 H 0.629 0.1187 0.0875 0.031 Uiso 1 1 calc R U . . .
C28 C 0.6761(5) 0.0005(4) 0.1859(3) 0.0270(12) Uani 1 1 d . . . . .
H28 H 0.6484 -0.0473 0.2181 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5450(5) 0.2162(4) -0.0047(3) 0.0278(12) Uani 1 1 d . . . . .
H29A H 0.5499 0.2671 -0.0378 0.033 Uiso 1 1 calc R U . . .
H29B H 0.6261 0.1911 0.0035 0.033 Uiso 1 1 calc R U . . .
C30 C 0.5172(5) 0.1259(4) -0.0321(3) 0.0312(13) Uani 1 1 d . . . . .
H30A H 0.4418 0.1519 -0.046 0.037 Uiso 1 1 calc R U . . .
H30B H 0.502 0.0789 0.0025 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6220(5) 0.0652(5) -0.0902(3) 0.0347(14) Uani 1 1 d . . . . .
H31A H 0.6497 0.1149 -0.12 0.042 Uiso 1 1 calc R U . . .
H31B H 0.5901 0.0224 -0.1142 0.042 Uiso 1 1 calc R U . . .
C32 C 0.7332(5) -0.0056(4) -0.0716(3) 0.0296(13) Uani 1 1 d . . . . .
H32A H 0.763 0.0362 -0.0456 0.035 Uiso 1 1 calc R U . . .
H32B H 0.7072 -0.0583 -0.0441 0.035 Uiso 1 1 calc R U . . .
C33 C 0.8373(5) -0.0594(4) -0.1307(3) 0.0300(13) Uani 1 1 d . . . . .
H33A H 0.8789 -0.0086 -0.1506 0.036 Uiso 1 1 calc R U . . .
H33B H 0.8022 -0.0821 -0.163 0.036 Uiso 1 1 calc R U . . .
C34 C 1.0674(5) 0.1526(4) 0.1167(3) 0.0279(12) Uani 1 1 d . . . . .
H34A H 1.1094 0.1995 0.0915 0.033 Uiso 1 1 calc R U . . .
H34B H 1.0229 0.129 0.0897 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8174(5) 0.4067(4) -0.0120(3) 0.0249(12) Uani 1 1 d . . . . .
H35A H 0.8321 0.3338 -0.0016 0.03 Uiso 1 1 calc R U . . .
H35B H 0.7661 0.4183 -0.0424 0.03 Uiso 1 1 calc R U . . .
C36 C 0.9388(5) 0.4224(4) -0.0466(3) 0.0268(12) Uani 1 1 d . . . . .
H36A H 0.988 0.4184 -0.0156 0.032 Uiso 1 1 calc R U . . .
H36B H 0.9249 0.492 -0.063 0.032 Uiso 1 1 calc R U . . .
C37 C 1.0090(5) 0.3415(4) -0.1032(3) 0.0294(13) Uani 1 1 d . . . . .
H37A H 1.0668 0.3694 -0.1353 0.035 Uiso 1 1 calc R U . . .
H37B H 0.9507 0.3277 -0.1249 0.035 Uiso 1 1 calc R U . . .
C38 C 1.0800(5) 0.2403(4) -0.0828(3) 0.0302(13) Uani 1 1 d . . . . .
H38A H 1.1374 0.254 -0.0604 0.036 Uiso 1 1 calc R U . . .
H38B H 1.0223 0.2112 -0.0516 0.036 Uiso 1 1 calc R U . . .
C39 C 1.1514(5) 0.1618(4) -0.1404(3) 0.0299(13) Uani 1 1 d . . . . .
H39A H 1.1965 0.1957 -0.1752 0.036 Uiso 1 1 calc R U . . .
H39B H 1.0932 0.1383 -0.1575 0.036 Uiso 1 1 calc R U . . .
C40 C 0.7583(5) -0.0682(4) 0.1236(3) 0.0281(12) Uani 1 1 d . . . . .
H40A H 0.7068 -0.0913 0.101 0.034 Uiso 1 1 calc R U . . .
H40B H 0.8036 -0.0276 0.0939 0.034 Uiso 1 1 calc R U . . .
C41 C 0.3010(5) 0.6302(4) 0.1691(3) 0.0276(12) Uani 1 1 d . . . . .
C42 C 0.2294(6) 0.6976(5) 0.2054(3) 0.0412(16) Uani 1 1 d . . . . .
C43 C 0.1451(6) 0.7815(6) 0.2517(4) 0.0513(19) Uani 1 1 d . . . . .
C44 C 0.1679(9) 0.8741(6) 0.2558(4) 0.075(3) Uani 1 1 d . . . . .
H44 H 0.2395 0.8838 0.2272 0.09 Uiso 1 1 calc R U . . .
C45 C 0.0898(13) 0.9536(7) 0.3002(5) 0.100(4) Uani 1 1 d . . . . .
H45 H 0.1051 1.0186 0.3002 0.12 Uiso 1 1 calc R U . . .
C46 C -0.0101(10) 0.9391(10) 0.3444(6) 0.099(4) Uani 1 1 d . . . . .
H46 H -0.0627 0.9934 0.3759 0.118 Uiso 1 1 calc R U . . .
C47 C -0.0330(11) 0.8519(14) 0.3434(7) 0.148(7) Uani 1 1 d . . . . .
H47 H -0.0995 0.8412 0.376 0.178 Uiso 1 1 calc R U . . .
C48 C 0.0397(9) 0.7715(11) 0.2944(7) 0.132(6) Uani 1 1 d . . . . .
H48 H 0.0157 0.7112 0.2909 0.158 Uiso 1 1 calc R U . . .
C49 C 0.2249(6) 0.2000(5) 0.2877(3) 0.0380(8) Uani 1 1 d . . . . .
C50 C 0.1747(6) 0.2245(5) 0.3304(3) 0.0380(8) Uani 1 1 d . . . . .
C51 C 0.0814(6) 0.2598(5) 0.3984(3) 0.0380(8) Uani 1 1 d . . . . .
C52 C 0.0319(8) 0.3602(9) 0.4218(5) 0.093(3) Uani 1 1 d . . . . .
H52 H 0.0561 0.4121 0.3964 0.112 Uiso 1 1 calc R U . . .
C53 C -0.0523(11) 0.3876(14) 0.4813(6) 0.126(5) Uani 1 1 d . . . . .
H53 H -0.0892 0.4587 0.4957 0.152 Uiso 1 1 calc R U . . .
C54 C -0.0845(12) 0.3145(16) 0.5207(7) 0.126(6) Uani 1 1 d . . . . .
H54 H -0.1377 0.3333 0.5635 0.152 Uiso 1 1 calc R U . . .
C55 C -0.0388(13) 0.2165(15) 0.4971(6) 0.130(6) Uani 1 1 d . . . . .
H55 H -0.0642 0.1658 0.5233 0.156 Uiso 1 1 calc R U . . .
C56 C 0.0449(9) 0.1837(9) 0.4358(4) 0.084(3) Uani 1 1 d . . . . .
H56 H 0.0755 0.113 0.4202 0.101 Uiso 1 1 calc R U . . .
C57 C 0.7137(6) 0.1469(4) 0.3921(4) 0.0339(14) Uani 1 1 d . . . . .
C58 C 0.6896(6) 0.1559(5) 0.4431(4) 0.0428(17) Uani 1 1 d . . . . .
C59 C 0.6664(7) 0.1656(7) 0.5147(4) 0.062(2) Uani 1 1 d . . . . .
C60 C 0.7082(9) 0.0853(9) 0.5489(5) 0.080(3) Uani 1 1 d . . . . .
H60 H 0.7534 0.0193 0.5269 0.096 Uiso 1 1 calc R U . . .
C61 C 0.6854(13) 0.0993(13) 0.6149(6) 0.114(5) Uani 1 1 d . . . . .
H61 H 0.7153 0.0417 0.6376 0.137 Uiso 1 1 calc R U . . .
C62 C 0.6245(14) 0.1878(19) 0.6482(7) 0.143(7) Uani 1 1 d . . . . .
H62 H 0.6121 0.1952 0.6939 0.172 Uiso 1 1 calc R U . . .
C63 C 0.5790(13) 0.2699(18) 0.6150(8) 0.166(9) Uani 1 1 d . . . . .
H63 H 0.5318 0.3336 0.6394 0.2 Uiso 1 1 calc R U . . .
C64 C 0.5970(9) 0.2656(10) 0.5507(5) 0.101(4) Uani 1 1 d . . . . .
H64 H 0.5663 0.3246 0.5293 0.121 Uiso 1 1 calc R U . . .
C65 C 0.7793(5) 0.5823(5) 0.2687(3) 0.0266(12) Uani 1 1 d . . . . .
C66 C 0.7600(6) 0.6326(5) 0.3110(4) 0.0420(16) Uani 1 1 d . . . . .
C67 C 0.7355(7) 0.6988(5) 0.3709(3) 0.0451(16) Uani 1 1 d . . . . .
C68 C 0.7700(10) 0.6581(7) 0.4237(5) 0.096(4) Uani 1 1 d . . . . .
H68 H 0.8141 0.587 0.4207 0.115 Uiso 1 1 calc R U . . .
C69 C 0.7427(11) 0.7172(8) 0.4813(5) 0.099(4) Uani 1 1 d . . . . .
H69 H 0.7606 0.6863 0.5187 0.119 Uiso 1 1 calc R U . . .
C70 C 0.6896(8) 0.8208(7) 0.4830(4) 0.070(2) Uani 1 1 d . . . . .
H70 H 0.6796 0.8635 0.5203 0.084 Uiso 1 1 calc R U . . .
C71 C 0.6517(8) 0.8633(6) 0.4336(4) 0.065(2) Uani 1 1 d . . . . .
H71 H 0.6085 0.9348 0.4379 0.078 Uiso 1 1 calc R U . . .
C72 C 0.6736(8) 0.8056(6) 0.3752(4) 0.066(2) Uani 1 1 d . . . . .
H72 H 0.6477 0.837 0.3397 0.079 Uiso 1 1 calc R U . . .
C73 C 0.4944(5) 0.0790(5) 0.3320(3) 0.0346(14) Uani 1 1 d . . . . .
H73A H 0.4475 0.0659 0.3754 0.041 Uiso 1 1 calc R U . . .
H73B H 0.4819 0.1543 0.3313 0.041 Uiso 1 1 calc R U . . .
C74 C 0.2157(5) 0.3984(4) 0.1829(3) 0.0344(14) Uani 1 1 d . . . . .
H74A H 0.1272 0.4306 0.2034 0.041 Uiso 1 1 calc R U . . .
H74B H 0.2594 0.4042 0.2154 0.041 Uiso 1 1 calc R U . . .
C75 C 0.5838(5) 0.6538(4) 0.1723(3) 0.0323(13) Uani 1 1 d . . . . .
H75A H 0.5572 0.6087 0.206 0.039 Uiso 1 1 calc R U . . .
H75B H 0.5519 0.7257 0.1922 0.039 Uiso 1 1 calc R U . . .
C76 C 0.8510(5) 0.3327(4) 0.3224(3) 0.0347(14) Uani 1 1 d . . . . .
H76A H 0.7652 0.3531 0.3205 0.042 Uiso 1 1 calc R U . . .
H76B H 0.8513 0.3588 0.3654 0.042 Uiso 1 1 calc R U . . .
O1 O 0.4492(3) 0.0467(3) 0.2847(2) 0.0341(10) Uani 1 1 d . . . . .
O2 O 0.6212(3) 0.0275(3) 0.32284(19) 0.0314(9) Uani 1 1 d . . . . .
O3 O 0.8968(3) 0.2234(3) 0.31655(19) 0.0316(9) Uani 1 1 d . . . . .
O4 O 0.9189(3) 0.3796(3) 0.27364(19) 0.0312(9) Uani 1 1 d . . . . .
O5 O 0.7128(3) 0.6252(3) 0.15249(19) 0.0290(9) Uani 1 1 d . . . . .
O6 O 0.5336(3) 0.6469(3) 0.1216(2) 0.0308(9) Uani 1 1 d . . . . .
O7 O 0.2551(3) 0.4528(3) 0.1287(2) 0.0329(10) Uani 1 1 d . . . . .
O8 O 0.2371(3) 0.2923(3) 0.1653(2) 0.0318(9) Uani 1 1 d . . . . .
Cl1 Cl 0.5566(3) 0.3552(3) 0.23727(19) 0.1320(12) Uani 1 1 d . . . . .
Cl2 Cl 0.4739(6) 0.3692(5) 0.3741(3) 0.218(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3379(6) 0.5095(5) 0.3052(4) 0.239(3) Uani 1 1 d . . . . .
C1A C 0.496(2) 0.4334(19) 0.2976(11) 0.071(9) Uiso 0.40(3) 1 d . . P A 1
H1A H 0.5463 0.4806 0.2982 0.085 Uiso 0.40(3) 1 calc R U P A 1
C1B C 0.4358(15) 0.3870(13) 0.3030(8) 0.075(6) Uiso 0.60(3) 1 d . . P A 2
H1B H 0.3878 0.3383 0.3005 0.09 Uiso 0.60(3) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(8) . ?
C1 C6 1.397(7) . ?
C1 C57 1.515(10) . ?
C2 O2 1.396(6) . ?
C2 C3 1.397(8) . ?
C3 C4 1.397(7) . ?
C3 C28 1.517(8) . ?
C4 C5 1.399(7) . ?
C4 H4 0.95 . ?
C5 C6 1.391(8) . ?
C5 C7 1.526(7) . ?
C6 O3 1.382(7) . ?
C7 C34 1.515(7) . ?
C7 C8 1.519(7) . ?
C7 H7 1 . ?
C8 C13 1.392(8) . ?
C8 C9 1.411(8) . ?
C9 O4 1.364(7) . ?
C9 C10 1.390(8) . ?
C10 C11 1.390(8) . ?
C10 C65 1.527(9) . ?
C11 C12 1.383(8) . ?
C11 O5 1.387(6) . ?
C12 C13 1.395(7) . ?
C12 C14 1.538(8) . ?
C13 H13 0.95 . ?
C14 C15 1.509(7) . ?
C14 C35 1.535(7) . ?
C14 H14 1 . ?
C15 C20 1.380(7) . ?
C15 C16 1.396(7) . ?
C16 O6 1.388(6) . ?
C16 C17 1.401(7) . ?
C17 C18 1.403(7) . ?
C17 C41 1.447(8) . ?
C18 O7 1.387(6) . ?
C18 C19 1.407(8) . ?
C19 C20 1.390(7) . ?
C19 C21 1.509(7) . ?
C20 H20 0.95 . ?
C21 C22 1.530(8) . ?
C21 C29 1.535(7) . ?
C21 H21 1 . ?
C22 C27 1.392(7) . ?
C22 C23 1.400(8) . ?
C23 O8 1.382(6) . ?
C23 C24 1.391(8) . ?
C24 C25 1.406(8) . ?
C24 C49 1.627(9) . ?
C25 O1 1.370(7) . ?
C25 C26 1.409(7) . ?
C26 C27 1.400(8) . ?
C26 C28 1.515(7) . ?
C27 H27 0.95 . ?
C28 C40 1.547(7) . ?
C28 H28 1 . ?
C29 C30 1.515(8) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.539(8) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.545(8) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.521(7) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C34 1.527(8) 2_755 ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C33 1.527(8) 2_755 ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.510(7) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.521(8) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.523(8) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.518(8) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.522(8) 2_755 ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C39 1.522(8) 2_755 ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.171(8) . ?
C42 C43 1.450(10) . ?
C43 C44 1.367(11) . ?
C43 C48 1.380(13) . ?
C44 C45 1.374(12) . ?
C44 H44 0.95 . ?
C45 C46 1.369(16) . ?
C45 H45 0.95 . ?
C46 C47 1.289(17) . ?
C46 H46 0.95 . ?
C47 C48 1.421(15) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 C50 0.948(8) . ?
C50 C51 1.554(9) . ?
C51 C52 1.355(12) . ?
C51 C56 1.399(11) . ?
C52 C53 1.369(15) . ?
C52 H52 0.95 . ?
C53 C54 1.37(2) . ?
C53 H53 0.95 . ?
C54 C55 1.33(2) . ?
C54 H54 0.95 . ?
C55 C56 1.401(15) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 C58 1.051(9) . ?
C58 C59 1.482(12) . ?
C59 C60 1.360(13) . ?
C59 C64 1.463(13) . ?
C60 C61 1.370(14) . ?
C60 H60 0.95 . ?
C61 C62 1.31(2) . ?
C61 H61 0.95 . ?
C62 C63 1.38(2) . ?
C62 H62 0.95 . ?
C63 C64 1.336(19) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.068(8) . ?
C66 C67 1.483(10) . ?
C67 C68 1.367(11) . ?
C67 C72 1.415(10) . ?
C68 C69 1.384(12) . ?
C68 H68 0.95 . ?
C69 C70 1.362(13) . ?
C69 H69 0.95 . ?
C70 C71 1.327(12) . ?
C70 H70 0.95 . ?
C71 C72 1.402(11) . ?
C71 H71 0.95 . ?
C72 H72 0.95 . ?
C73 O1 1.393(7) . ?
C73 O2 1.429(7) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 O7 1.419(7) . ?
C74 O8 1.422(7) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 O6 1.390(7) . ?
C75 O5 1.412(6) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 O4 1.408(7) . ?
C76 O3 1.419(7) . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
Cl1 C1A 1.54(2) . ?
Cl1 C1B 1.671(16) . ?
Cl2 C1B 1.700(17) . ?
Cl2 C1A 1.84(2) . ?
Cl3 C1B 1.727(17) . ?
Cl3 C1A 1.83(2) . ?
C1A H1A 1 . ?
C1B H1B 1 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.4(5) . . ?
C2 C1 C57 121.0(5) . . ?
C6 C1 C57 120.6(5) . . ?
C1 C2 O2 117.7(5) . . ?
C1 C2 C3 122.2(5) . . ?
O2 C2 C3 120.0(5) . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C28 118.7(5) . . ?
C4 C3 C28 124.1(5) . . ?
C3 C4 C5 122.8(5) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 117.7(5) . . ?
C6 C5 C7 118.6(5) . . ?
C4 C5 C7 123.5(5) . . ?
O3 C6 C5 121.2(5) . . ?
O3 C6 C1 116.9(5) . . ?
C5 C6 C1 121.7(5) . . ?
C34 C7 C8 114.2(4) . . ?
C34 C7 C5 115.6(4) . . ?
C8 C7 C5 108.5(4) . . ?
C34 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
C5 C7 H7 105.9 . . ?
C13 C8 C9 117.8(5) . . ?
C13 C8 C7 122.9(5) . . ?
C9 C8 C7 119.2(5) . . ?
O4 C9 C10 118.5(5) . . ?
O4 C9 C8 121.4(5) . . ?
C10 C9 C8 120.1(5) . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 C65 119.4(5) . . ?
C11 C10 C65 120.5(5) . . ?
C12 C11 O5 120.6(5) . . ?
C12 C11 C10 121.3(5) . . ?
O5 C11 C10 118.1(5) . . ?
C11 C12 C13 117.9(5) . . ?
C11 C12 C14 119.5(5) . . ?
C13 C12 C14 122.4(5) . . ?
C8 C13 C12 122.8(5) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C35 111.4(4) . . ?
C15 C14 C12 107.2(4) . . ?
C35 C14 C12 114.1(4) . . ?
C15 C14 H14 108 . . ?
C35 C14 H14 108 . . ?
C12 C14 H14 108 . . ?
C20 C15 C16 116.9(5) . . ?
C20 C15 C14 120.4(5) . . ?
C16 C15 C14 122.7(5) . . ?
O6 C16 C15 121.4(4) . . ?
O6 C16 C17 116.9(5) . . ?
C15 C16 C17 121.7(5) . . ?
C16 C17 C18 118.8(5) . . ?
C16 C17 C41 120.0(5) . . ?
C18 C17 C41 121.2(5) . . ?
O7 C18 C17 118.0(5) . . ?
O7 C18 C19 121.0(5) . . ?
C17 C18 C19 120.9(5) . . ?
C20 C19 C18 116.9(5) . . ?
C20 C19 C21 120.7(5) . . ?
C18 C19 C21 122.4(4) . . ?
C15 C20 C19 124.6(5) . . ?
C15 C20 H20 117.7 . . ?
C19 C20 H20 117.7 . . ?
C19 C21 C22 107.2(4) . . ?
C19 C21 C29 111.6(4) . . ?
C22 C21 C29 113.4(4) . . ?
C19 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C29 C21 H21 108.2 . . ?
C27 C22 C23 117.6(5) . . ?
C27 C22 C21 122.6(5) . . ?
C23 C22 C21 119.4(5) . . ?
O8 C23 C24 117.9(5) . . ?
O8 C23 C22 120.5(5) . . ?
C24 C23 C22 121.4(5) . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 C49 121.2(5) . . ?
C25 C24 C49 119.2(5) . . ?
O1 C25 C24 118.4(5) . . ?
O1 C25 C26 120.9(5) . . ?
C24 C25 C26 120.6(6) . . ?
C27 C26 C25 117.5(5) . . ?
C27 C26 C28 123.6(5) . . ?
C25 C26 C28 118.8(5) . . ?
C22 C27 C26 123.2(5) . . ?
C22 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
C26 C28 C3 107.9(4) . . ?
C26 C28 C40 114.8(5) . . ?
C3 C28 C40 114.9(4) . . ?
C26 C28 H28 106.2 . . ?
C3 C28 H28 106.2 . . ?
C40 C28 H28 106.2 . . ?
C30 C29 C21 114.5(4) . . ?
C30 C29 H29A 108.6 . . ?
C21 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C21 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 C31 112.5(5) . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 C32 114.3(5) . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 112.5(5) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C32 C33 C34 114.9(5) . 2_755 ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 2_755 . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 2_755 . ?
H33A C33 H33B 107.5 . . ?
C7 C34 C33 112.3(5) . 2_755 ?
C7 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 2_755 . ?
C7 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 2_755 . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C14 116.2(4) . . ?
C36 C35 H35A 108.2 . . ?
C14 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C14 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 111.2(4) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108 . . ?
C36 C37 C38 113.3(5) . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 112.1(5) . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38B 109.2 . . ?
C37 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C38 C39 C40 113.3(5) . 2_755 ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 2_755 . ?
C38 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 2_755 . ?
H39A C39 H39B 107.7 . . ?
C39 C40 C28 110.5(5) 2_755 . ?
C39 C40 H40A 109.5 2_755 . ?
C28 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 2_755 . ?
C28 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C42 C41 C17 173.1(6) . . ?
C41 C42 C43 177.3(7) . . ?
C44 C43 C48 116.7(8) . . ?
C44 C43 C42 121.2(7) . . ?
C48 C43 C42 122.0(8) . . ?
C43 C44 C45 121.8(10) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 120.0(10) . . ?
C46 C45 H45 120 . . ?
C44 C45 H45 120 . . ?
C47 C46 C45 120.2(10) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 121.1(13) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C43 C48 C47 119.8(11) . . ?
C43 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C50 C49 C24 156.9(8) . . ?
C49 C50 C51 173.5(8) . . ?
C52 C51 C56 119.3(8) . . ?
C52 C51 C50 123.1(7) . . ?
C56 C51 C50 117.6(6) . . ?
C51 C52 C53 120.9(13) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 H52 119.6 . . ?
C52 C53 C54 121.2(15) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C55 C54 C53 117.8(13) . . ?
C55 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C54 C55 C56 123.5(15) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C51 C56 C55 117.1(11) . . ?
C51 C56 H56 121.5 . . ?
C55 C56 H56 121.5 . . ?
C58 C57 C1 177.5(7) . . ?
C57 C58 C59 175.3(8) . . ?
C60 C59 C64 117.9(9) . . ?
C60 C59 C58 122.8(8) . . ?
C64 C59 C58 119.3(9) . . ?
C59 C60 C61 120.2(11) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 123.3(15) . . ?
C62 C61 H61 118.4 . . ?
C60 C61 H61 118.4 . . ?
C61 C62 C63 117.8(15) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 H62 121.1 . . ?
C64 C63 C62 124.1(16) . . ?
C64 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C63 C64 C59 116.7(14) . . ?
C63 C64 H64 121.6 . . ?
C59 C64 H64 121.6 . . ?
C66 C65 C10 172.8(7) . . ?
C65 C66 C67 177.8(7) . . ?
C68 C67 C72 118.4(7) . . ?
C68 C67 C66 121.0(7) . . ?
C72 C67 C66 120.7(7) . . ?
C67 C68 C69 122.1(9) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C70 C69 C68 118.4(9) . . ?
C70 C69 H69 120.8 . . ?
C68 C69 H69 120.8 . . ?
C71 C70 C69 121.3(8) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C70 C71 C72 121.7(8) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C67 117.7(8) . . ?
C71 C72 H72 121.2 . . ?
C67 C72 H72 121.2 . . ?
O1 C73 O2 112.7(5) . . ?
O1 C73 H73A 109.1 . . ?
O2 C73 H73A 109.1 . . ?
O1 C73 H73B 109.1 . . ?
O2 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
O7 C74 O8 112.2(5) . . ?
O7 C74 H74A 109.2 . . ?
O8 C74 H74A 109.2 . . ?
O7 C74 H74B 109.2 . . ?
O8 C74 H74B 109.2 . . ?
H74A C74 H74B 107.9 . . ?
O6 C75 O5 113.1(5) . . ?
O6 C75 H75A 109 . . ?
O5 C75 H75A 109 . . ?
O6 C75 H75B 109 . . ?
O5 C75 H75B 109 . . ?
H75A C75 H75B 107.8 . . ?
O4 C76 O3 113.4(5) . . ?
O4 C76 H76A 108.9 . . ?
O3 C76 H76A 108.9 . . ?
O4 C76 H76B 108.9 . . ?
O3 C76 H76B 108.9 . . ?
H76A C76 H76B 107.7 . . ?
C25 O1 C73 117.0(4) . . ?
C2 O2 C73 117.2(4) . . ?
C6 O3 C76 115.3(4) . . ?
C9 O4 C76 116.0(4) . . ?
C11 O5 C75 116.6(4) . . ?
C16 O6 C75 117.2(4) . . ?
C18 O7 C74 117.6(4) . . ?
C23 O8 C74 116.1(4) . . ?
Cl1 C1A Cl3 115.2(14) . . ?
Cl1 C1A Cl2 112.2(14) . . ?
Cl3 C1A Cl2 100.1(12) . . ?
Cl1 C1A H1A 109.7 . . ?
Cl3 C1A H1A 109.7 . . ?
Cl2 C1A H1A 109.7 . . ?
Cl1 C1B Cl2 113.4(10) . . ?
Cl1 C1B Cl3 114.1(10) . . ?
Cl2 C1B Cl3 110.4(10) . . ?
Cl1 C1B H1B 106.1 . . ?
Cl2 C1B H1B 106.1 . . ?
Cl3 C1B H1B 106.1 . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
