# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1435385'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   14.6684(2)
_cell_length_b                   16.1503(3)
_cell_length_c                   16.8665(3)
_cell_angle_alpha                109.8701(15)
_cell_angle_beta                 99.8419(14)
_cell_angle_gamma                95.2508(14)
_cell_volume                     3653.92(11)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C40 H47 Cl1 Hg1 O4'
_chemical_formula_moiety         'C40 H47 Cl1 Hg1 O4'
_chemical_compound_source        ?
_chemical_formula_weight         827.85


_cell_measurement_reflns_used    29915
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.240
_exptl_crystal_size_mid          0.560
_exptl_crystal_size_max          0.720

_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    8.526


_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_T_max  0.13
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            39492
_reflns_number_total             14763
_diffrn_reflns_av_R_equivalents  0.055


_diffrn_reflns_theta_min         4.415
_diffrn_reflns_theta_max         76.414
_diffrn_measured_fraction_theta_max 0.962

_diffrn_reflns_theta_full        68.009
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -18
_reflns_limit_h_max              17
_reflns_limit_k_min              -20
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.50
_oxford_diffrn_Wilson_scale      0.03

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.62
_refine_diff_density_max         1.59


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         14707
_refine_ls_number_restraints     52
_refine_ls_number_parameters     856
_oxford_refine_ls_R_factor_ref   0.0491
_refine_ls_wR_factor_ref         0.0913
_refine_ls_goodness_of_fit_ref   0.9853
_refine_ls_shift/su_max          0.0019163
_refine_ls_shift/su_mean         0.0002621


_oxford_reflns_number_all        14708
_refine_ls_R_factor_all          0.0492
_refine_ls_wR_factor_all         0.0913

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13715
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_gt          0.0881

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.222E+04 0.346E+04 0.180E+04 493. 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.2041(4) 0.6398(4) 0.2354(4) 0.0403 1.0000 Uani . . . . . .
C2 C 0.1455(4) 0.5465(4) 0.1862(4) 0.0407 1.0000 Uani . . . . . .
C3 C 0.0473(4) 0.5539(3) 0.1443(3) 0.0342 1.0000 Uani . . . . . .
C4 C 0.0323(4) 0.5976(3) 0.0867(3) 0.0354 1.0000 Uani . . . . . .
C5 C -0.0571(4) 0.6090(3) 0.0526(4) 0.0400 1.0000 Uani . . . . . .
C6 C -0.1326(4) 0.5754(4) 0.0776(4) 0.0414 1.0000 Uani . . . . . .
C7 C -0.1213(4) 0.5308(3) 0.1347(4) 0.0374 1.0000 Uani . . . . . .
C8 C -0.2051(4) 0.5032(4) 0.1676(4) 0.0457 1.0000 Uani . . . . . .
C9 C -0.2035(4) 0.5659(4) 0.2587(4) 0.0409 1.0000 Uani . . . . . .
C10 C -0.1875(4) 0.5398(4) 0.3292(4) 0.0492 1.0000 Uani . . . . . .
C11 C -0.1809(4) 0.5997(4) 0.4120(4) 0.0540 1.0000 Uani . . . . . .
C12 C -0.1811(5) 0.6899(5) 0.4265(4) 0.0561 1.0000 Uani . . . . . .
C13 C -0.1959(4) 0.7182(4) 0.3566(4) 0.0470 1.0000 Uani . . . . . .
C14 C -0.1834(5) 0.8178(4) 0.3718(4) 0.0536 1.0000 Uani . . . . . .
C15 C -0.0964(5) 0.8453(4) 0.3422(4) 0.0486 1.0000 Uani . . . . . .
C16 C -0.1057(5) 0.8580(4) 0.2642(4) 0.0541 1.0000 Uani . . . . . .
C17 C -0.0283(5) 0.8732(4) 0.2315(5) 0.0585 1.0000 Uani . . . . . .
C18 C 0.0603(5) 0.8740(4) 0.2766(4) 0.0543 1.0000 Uani . . . . . .
C19 C 0.0730(5) 0.8611(3) 0.3552(4) 0.0456 1.0000 Uani . . . . . .
C20 C 0.1695(5) 0.8551(4) 0.3997(4) 0.0556 1.0000 Uani . . . . . .
C21 C 0.2151(4) 0.7900(4) 0.3385(4) 0.0477 1.0000 Uani . . . . . .
C22 C 0.2932(5) 0.8155(5) 0.3080(5) 0.0573 1.0000 Uani . . . . . .
C23 C 0.3263(5) 0.7555(5) 0.2455(5) 0.0611 1.0000 Uani . . . . . .
C24 C 0.2826(4) 0.6667(5) 0.2083(4) 0.0495 1.0000 Uani . . . . . .
C25 C -0.0316(4) 0.5183(3) 0.1662(3) 0.0361 1.0000 Uani . . . . . .
C26 C -0.2120(4) 0.6550(4) 0.2750(4) 0.0433 1.0000 Uani . . . . . .
C27 C -0.0061(5) 0.8485(3) 0.3876(4) 0.0464 1.0000 Uani . . . . . .
C28 C 0.1754(4) 0.6994(4) 0.3025(4) 0.0398 1.0000 Uani . . . . . .
O29 O -0.0201(3) 0.4722(2) 0.2213(2) 0.0390 1.0000 Uani . . . . . .
C30 C -0.0212(5) 0.3784(4) 0.1778(4) 0.0506 1.0000 Uani . . . . . .
C31 C -0.0067(5) 0.3336(4) 0.2429(4) 0.0571 1.0000 Uani . . . . . .
C32 C 0.0879(6) 0.3660(5) 0.3044(5) 0.0751 1.0000 Uani . . . . . .
O33 O -0.2376(3) 0.6816(3) 0.2048(3) 0.0484 1.0000 Uani . . . . . .
C34 C -0.3379(5) 0.6725(6) 0.1798(5) 0.0721 1.0000 Uani . . . . . .
C35 C -0.3671(7) 0.6966(9) 0.1060(7) 0.1120 1.0000 Uani . . . . . .
C36 C -0.4724(6) 0.6851(9) 0.0774(7) 0.1156 1.0000 Uani . . . . . .
O37 O 0.0038(3) 0.8342(3) 0.4654(3) 0.0513 1.0000 Uani . . . . . .
C38 C 0.0342(6) 0.9142(4) 0.5402(4) 0.0653 1.0000 Uani . . . . . .
C39 C 0.0706(7) 0.8895(5) 0.6167(5) 0.0845 1.0000 Uani . . . . . .
C40 C -0.0032(7) 0.8354(6) 0.6391(5) 0.0923 1.0000 Uani . . . . . .
O41 O 0.1017(3) 0.6716(3) 0.3332(2) 0.0412 1.0000 Uani . . . . . .
C42 C 0.1363(5) 0.6470(5) 0.4069(4) 0.0544 1.0000 Uani . . . . . .
C43 C 0.0567(5) 0.6225(5) 0.4414(4) 0.0565 1.0000 Uani . . . . . .
C44 C 0.0910(6) 0.6062(6) 0.5252(5) 0.0713 1.0000 Uani . . . . . .
Hg45 Hg 0.144644(16) 0.649604(15) 0.047731(15) 0.0409 1.0000 Uani . . . . . .
Cl46 Cl 0.27346(10) 0.70633(10) 0.00664(10) 0.0538 1.0000 Uani . . . . . .
C101 C 0.2208(4) 1.1097(4) 0.2296(4) 0.0407 1.0000 Uani . . . . . .
C102 C 0.2671(4) 1.0716(4) 0.2933(4) 0.0400 1.0000 Uani . . . . . .
C103 C 0.3547(4) 1.0337(3) 0.2696(3) 0.0375 1.0000 Uani . . . . . .
C104 C 0.3505(4) 0.9640(4) 0.1916(3) 0.0413 1.0000 Uani . . . . . .
C105 C 0.4311(4) 0.9344(4) 0.1672(4) 0.0463 1.0000 Uani . . . . . .
C106 C 0.5173(4) 0.9760(4) 0.2200(4) 0.0439 1.0000 Uani . . . . . .
C107 C 0.5251(4) 1.0441(4) 0.2986(4) 0.0395 1.0000 Uani . . . . . .
C108 C 0.6207(4) 1.0933(4) 0.3543(4) 0.0465 1.0000 Uani . . . . . .
C109 C 0.6379(4) 1.1899(4) 0.3589(4) 0.0418 1.0000 Uani . . . . . .
C110 C 0.6373(4) 1.2598(4) 0.4326(4) 0.0481 1.0000 Uani . . . . . .
C111 C 0.6448(5) 1.3465(4) 0.4340(4) 0.0546 1.0000 Uani . . . . . .
C112 C 0.6479(4) 1.3616(4) 0.3578(4) 0.0513 1.0000 Uani . . . . . .
C113 C 0.6493(4) 1.2933(4) 0.2824(4) 0.0469 1.0000 Uani . . . . . .
C114 C 0.6428(4) 1.3079(4) 0.1974(4) 0.0515 1.0000 Uani . . . . . .
C115 C 0.5496(4) 1.2630(4) 0.1372(4) 0.0489 1.0000 Uani . . . . . .
C116 C 0.5411(4) 1.1814(5) 0.0700(4) 0.0565 1.0000 Uani . . . . . .
C117 C 0.4537(5) 1.1352(5) 0.0218(4) 0.0606 1.0000 Uani . . . . . .
C118 C 0.3746(4) 1.1701(5) 0.0417(4) 0.0598 1.0000 Uani . . . . . .
C119 C 0.3796(4) 1.2522(4) 0.1073(4) 0.0481 1.0000 Uani . . . . . .
C120 C 0.2913(4) 1.2823(4) 0.1325(5) 0.0535 1.0000 Uani . . . . . .
C121 C 0.2331(4) 1.2125(4) 0.1526(4) 0.0430 1.0000 Uani . . . . . .
C122 C 0.1447(4) 1.1725(4) 0.1021(4) 0.0505 1.0000 Uani . . . . . .
C123 C 0.0929(4) 1.1030(4) 0.1150(5) 0.0542 1.0000 Uani . . . . . .
C124 C 0.1321(4) 1.0729(4) 0.1779(4) 0.0503 1.0000 Uani . . . . . .
C125 C 0.4421(4) 1.0698(3) 0.3232(3) 0.0376 1.0000 Uani . . . . . .
C126 C 0.6481(4) 1.2068(4) 0.2850(4) 0.0420 1.0000 Uani . . . . . .
C127 C 0.4683(4) 1.2981(4) 0.1525(4) 0.0489 1.0000 Uani . . . . . .
C128 C 0.2681(4) 1.1828(4) 0.2177(4) 0.0394 1.0000 Uani . . . . . .
O129 O 0.4494(3) 1.1346(3) 0.4042(2) 0.0443 1.0000 Uani . . . . . .
C130 C 0.4396(5) 1.0978(4) 0.4684(4) 0.0560 1.0000 Uani . . . . . .
C131 C 0.4427(6) 1.1717(5) 0.5527(4) 0.0704 1.0000 Uani . . . . . .
C132 C 0.4337(6) 1.1360(6) 0.6223(5) 0.0800 1.0000 Uani . . . . . .
O133 O 0.6536(3) 1.1369(3) 0.2120(3) 0.0503 1.0000 Uani . . . . . .
C134 C 0.7470(5) 1.1273(5) 0.2025(5) 0.0638 1.0000 Uani . . . . . .
C135 C 0.7489(6) 1.0489(7) 0.1286(6) 0.1043 1.0000 Uani . . . . . .
C136 C 0.8449(6) 1.0303(6) 0.1150(6) 0.0906 1.0000 Uani . . . . . .
O137 O 0.4770(3) 1.3806(3) 0.2185(3) 0.0545 1.0000 Uani . . . . . .
C138 C 0.4740(6) 1.4538(5) 0.1870(6) 0.0725 1.0000 Uani . . . . . .
C139 C 0.4890(7) 1.5393(5) 0.2635(7) 0.0936 1.0000 Uani . . . . . .
C140 C 0.4159(9) 1.5444(7) 0.3180(8) 0.1211 1.0000 Uani . . . . . .
O141 O 0.3559(3) 1.2203(3) 0.2703(3) 0.0523 1.0000 Uani D . . . . .
C142 C 0.3746(9) 1.3107(4) 0.3293(5) 0.0567 0.6399 Uani D . . 1 1 .
C143 C 0.3427(8) 1.3119(5) 0.4106(6) 0.0580 0.6399 Uani D . . 1 1 .
C144 C 0.3643(11) 1.4091(6) 0.4747(8) 0.0819 0.6399 Uani D . . 1 1 .
C342 C 0.3345(9) 1.2888(11) 0.3435(8) 0.0620 0.3601 Uani D . . 1 2 .
C343 C 0.4235(10) 1.3416(11) 0.4097(9) 0.0608 0.3601 Uani D . . 1 2 .
C344 C 0.3995(16) 1.4075(15) 0.4908(11) 0.0770 0.3601 Uani D . . 1 2 .
Hg145 Hg 0.222240(17) 0.899905(16) 0.110725(16) 0.0443 1.0000 Uani . . . . . .
Cl146 Cl 0.07472(11) 0.82867(11) 0.02816(12) 0.0626 1.0000 Uani . . . . . .
H21 H 0.1760 0.5131 0.1416 0.0427 1.0000 Uiso R . . . . .
H22 H 0.1414 0.5158 0.2256 0.0431 1.0000 Uiso R . . . . .
H61 H -0.1929 0.5834 0.0563 0.0432 1.0000 Uiso R . . . . .
H81 H -0.2622 0.5042 0.1295 0.0498 1.0000 Uiso R . . . . .
H82 H -0.2039 0.4431 0.1674 0.0499 1.0000 Uiso R . . . . .
H101 H -0.1815 0.4802 0.3206 0.0500 1.0000 Uiso R . . . . .
H111 H -0.1746 0.5801 0.4586 0.0561 1.0000 Uiso R . . . . .
H121 H -0.1720 0.7311 0.4829 0.0600 1.0000 Uiso R . . . . .
H142 H -0.1755 0.8517 0.4332 0.0570 1.0000 Uiso R . . . . .
H141 H -0.2384 0.8308 0.3395 0.0569 1.0000 Uiso R . . . . .
H161 H -0.1654 0.8573 0.2335 0.0590 1.0000 Uiso R . . . . .
H171 H -0.0353 0.8839 0.1801 0.0660 1.0000 Uiso R . . . . .
H181 H 0.1128 0.8814 0.2538 0.0581 1.0000 Uiso R . . . . .
H201 H 0.2078 0.9138 0.4211 0.0560 1.0000 Uiso R . . . . .
H202 H 0.1645 0.8353 0.4474 0.0560 1.0000 Uiso R . . . . .
H221 H 0.3223 0.8749 0.3305 0.0561 1.0000 Uiso R . . . . .
H231 H 0.3791 0.7722 0.2274 0.0628 1.0000 Uiso R . . . . .
H302 H -0.0815 0.3518 0.1376 0.0487 1.0000 Uiso R . . . . .
H301 H 0.0292 0.3696 0.1463 0.0491 1.0000 Uiso R . . . . .
H311 H -0.0548 0.3462 0.2767 0.0600 1.0000 Uiso R . . . . .
H312 H -0.0131 0.2697 0.2125 0.0601 1.0000 Uiso R . . . . .
H321 H 0.0948 0.3332 0.3427 0.1040 1.0000 Uiso R . . . . .
H322 H 0.0935 0.4286 0.3378 0.1040 1.0000 Uiso R . . . . .
H323 H 0.1362 0.3569 0.2716 0.1039 1.0000 Uiso R . . . . .
H342 H -0.3617 0.7105 0.2272 0.0792 1.0000 Uiso R . . . . .
H341 H -0.3652 0.6104 0.1649 0.0792 1.0000 Uiso R . . . . .
H351 H -0.3410 0.7587 0.1207 0.1233 1.0000 Uiso R . . . . .
H352 H -0.3429 0.6591 0.0585 0.1232 1.0000 Uiso R . . . . .
H361 H -0.4899 0.6970 0.0251 0.1560 1.0000 Uiso R . . . . .
H362 H -0.4961 0.7259 0.1227 0.1560 1.0000 Uiso R . . . . .
H363 H -0.4986 0.6249 0.0680 0.1560 1.0000 Uiso R . . . . .
H381 H -0.0188 0.9457 0.5509 0.0661 1.0000 Uiso R . . . . .
H382 H 0.0825 0.9528 0.5302 0.0660 1.0000 Uiso R . . . . .
H392 H 0.0956 0.9442 0.6667 0.0900 1.0000 Uiso R . . . . .
H391 H 0.1205 0.8541 0.6034 0.0902 1.0000 Uiso R . . . . .
H401 H 0.0213 0.8260 0.6916 0.1191 1.0000 Uiso R . . . . .
H403 H -0.0554 0.8672 0.6465 0.1191 1.0000 Uiso R . . . . .
H402 H -0.0241 0.7787 0.5925 0.1190 1.0000 Uiso R . . . . .
H421 H 0.1780 0.6980 0.4523 0.0560 1.0000 Uiso R . . . . .
H422 H 0.1706 0.5968 0.3900 0.0560 1.0000 Uiso R . . . . .
H431 H 0.0199 0.6708 0.4528 0.0599 1.0000 Uiso R . . . . .
H432 H 0.0184 0.5682 0.3982 0.0601 1.0000 Uiso R . . . . .
H442 H 0.0387 0.5838 0.5438 0.0990 1.0000 Uiso R . . . . .
H441 H 0.1235 0.6614 0.5692 0.0990 1.0000 Uiso R . . . . .
H443 H 0.1334 0.5632 0.5156 0.0990 1.0000 Uiso R . . . . .
H1022 H 0.2841 1.1185 0.3495 0.0350 1.0000 Uiso R . . . . .
H1021 H 0.2223 1.0233 0.2929 0.0353 1.0000 Uiso R . . . . .
H1061 H 0.5719 0.9585 0.2026 0.0451 1.0000 Uiso R . . . . .
H1082 H 0.6234 1.0943 0.4127 0.0463 1.0000 Uiso R . . . . .
H1081 H 0.6692 1.0616 0.3307 0.0461 1.0000 Uiso R . . . . .
H1101 H 0.6329 1.2494 0.4830 0.0502 1.0000 Uiso R . . . . .
H1111 H 0.6477 1.3939 0.4856 0.0581 1.0000 Uiso R . . . . .
H1121 H 0.6487 1.4199 0.3582 0.0531 1.0000 Uiso R . . . . .
H1142 H 0.6503 1.3715 0.2082 0.0510 1.0000 Uiso R . . . . .
H1141 H 0.6925 1.2821 0.1703 0.0511 1.0000 Uiso R . . . . .
H1161 H 0.5953 1.1586 0.0574 0.0600 1.0000 Uiso R . . . . .
H1171 H 0.4492 1.0805 -0.0225 0.0671 1.0000 Uiso R . . . . .
H1181 H 0.3157 1.1386 0.0101 0.0609 1.0000 Uiso R . . . . .
H1201 H 0.3084 1.3367 0.1837 0.0569 1.0000 Uiso R . . . . .
H1202 H 0.2549 1.2944 0.0852 0.0573 1.0000 Uiso R . . . . .
H1221 H 0.1191 1.1919 0.0580 0.0531 1.0000 Uiso R . . . . .
H1231 H 0.0322 1.0775 0.0816 0.0582 1.0000 Uiso R . . . . .
H1241 H 0.0984 1.0254 0.1853 0.0474 1.0000 Uiso R . . . . .
H1301 H 0.4908 1.0644 0.4762 0.0609 1.0000 Uiso R . . . . .
H1302 H 0.3797 1.0582 0.4513 0.0610 1.0000 Uiso R . . . . .
H1312 H 0.5014 1.2129 0.5697 0.0741 1.0000 Uiso R . . . . .
H1311 H 0.3911 1.2041 0.5455 0.0740 1.0000 Uiso R . . . . .
H1321 H 0.4327 1.1842 0.6752 0.0951 1.0000 Uiso R . . . . .
H1323 H 0.4864 1.1058 0.6311 0.0950 1.0000 Uiso R . . . . .
H1322 H 0.3756 1.0942 0.6036 0.0950 1.0000 Uiso R . . . . .
H1341 H 0.7767 1.1803 0.1957 0.0702 1.0000 Uiso R . . . . .
H1342 H 0.7813 1.1206 0.2540 0.0700 1.0000 Uiso R . . . . .
H1351 H 0.7160 1.0575 0.0773 0.1121 1.0000 Uiso R . . . . .
H1352 H 0.7156 0.9977 0.1351 0.1122 1.0000 Uiso R . . . . .
H1361 H 0.8420 0.9680 0.0820 0.1181 1.0000 Uiso R . . . . .
H1363 H 0.8672 1.0655 0.0841 0.1182 1.0000 Uiso R . . . . .
H1362 H 0.8868 1.0456 0.1704 0.1180 1.0000 Uiso R . . . . .
H1381 H 0.5234 1.4541 0.1552 0.0831 1.0000 Uiso R . . . . .
H1382 H 0.4136 1.4470 0.1494 0.0831 1.0000 Uiso R . . . . .
H1391 H 0.4908 1.5893 0.2439 0.1060 1.0000 Uiso R . . . . .
H1392 H 0.5491 1.5430 0.3009 0.1060 1.0000 Uiso R . . . . .
H1402 H 0.4276 1.6018 0.3645 0.1620 1.0000 Uiso R . . . . .
H1401 H 0.3552 1.5368 0.2811 0.1621 1.0000 Uiso R . . . . .
H1403 H 0.4172 1.4975 0.3414 0.1620 1.0000 Uiso R . . . . .
H1422 H 0.3410 1.3487 0.3047 0.0621 0.6399 Uiso DR . . 1 1 .
H1421 H 0.4417 1.3326 0.3433 0.0621 0.6399 Uiso DR . . 1 1 .
H1431 H 0.2759 1.2900 0.3962 0.0630 0.6399 Uiso DR . . 1 1 .
H1432 H 0.3761 1.2740 0.4351 0.0631 0.6399 Uiso DR . . 1 1 .
H1441 H 0.3582 1.4096 0.5308 0.0981 0.6399 Uiso DR . . 1 1 .
H1442 H 0.3204 1.4432 0.4559 0.0980 0.6399 Uiso DR . . 1 1 .
H1443 H 0.4271 1.4356 0.4781 0.0981 0.6399 Uiso DR . . 1 1 .
H3421 H 0.3054 1.3314 0.3229 0.0670 0.3601 Uiso DR . . 1 2 .
H3422 H 0.2918 1.2628 0.3698 0.0671 0.3601 Uiso DR . . 1 2 .
H3432 H 0.4656 1.3698 0.3841 0.0691 0.3601 Uiso DR . . 1 2 .
H3431 H 0.4533 1.2984 0.4287 0.0690 0.3601 Uiso DR . . 1 2 .
H3441 H 0.4565 1.4468 0.5249 0.0880 0.3601 Uiso DR . . 1 2 .
H3443 H 0.3561 1.4412 0.4710 0.0880 0.3601 Uiso DR . . 1 2 .
H3442 H 0.3725 1.3796 0.5253 0.0880 0.3601 Uiso DR . . 1 2 .
H51 H -0.0653 0.6379 0.0135 0.0392 1.0000 Uiso R . . . . .
H241 H 0.3043 0.6253 0.1649 0.0520 1.0000 Uiso R . . . . .
H1051 H 0.4260 0.8863 0.1154 0.0441 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.346(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.538(7) yes
C1 . C24 . 1.396(7) yes
C1 . C28 . 1.372(8) yes
C2 . C3 . 1.526(7) yes
C2 . H21 . 0.969 no
C2 . H22 . 0.961 no
C3 . C4 . 1.383(7) yes
C3 . C25 . 1.406(7) yes
C4 . C5 . 1.394(7) yes
C4 . Hg45 . 2.084(5) yes
C5 . C6 . 1.379(7) yes
C5 . H51 . 0.928 no
C6 . C7 . 1.383(8) yes
C6 . H61 . 0.935 no
C7 . C8 . 1.521(7) yes
C7 . C25 . 1.392(7) yes
C8 . C9 . 1.522(8) yes
C8 . H81 . 0.970 no
C8 . H82 . 0.971 no
C9 . C10 . 1.381(8) yes
C9 . C26 . 1.393(8) yes
C10 . C11 . 1.384(9) yes
C10 . H101 . 0.938 no
C11 . C12 . 1.392(9) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.393(9) yes
C12 . H121 . 0.936 no
C13 . C14 . 1.529(8) yes
C13 . C26 . 1.372(8) yes
C14 . C15 . 1.530(8) yes
C14 . H142 . 0.973 no
C14 . H141 . 0.975 no
C15 . C16 . 1.386(9) yes
C15 . C27 . 1.399(9) yes
C16 . C17 . 1.382(9) yes
C16 . H161 . 0.935 no
C17 . C18 . 1.386(9) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.394(8) yes
C18 . H181 . 0.934 no
C19 . C20 . 1.514(9) yes
C19 . C27 . 1.392(8) yes
C20 . C21 . 1.499(9) yes
C20 . H201 . 0.972 no
C20 . H202 . 0.972 no
C21 . C22 . 1.415(8) yes
C21 . C28 . 1.403(8) yes
C22 . C23 . 1.362(10) yes
C22 . H221 . 0.932 no
C23 . C24 . 1.394(9) yes
C23 . H231 . 0.931 no
C24 . H241 . 0.933 no
C25 . O29 . 1.373(6) yes
C26 . O33 . 1.397(7) yes
C27 . O37 . 1.394(7) yes
C28 . O41 . 1.378(6) yes
O29 . C30 . 1.439(7) yes
C30 . C31 . 1.505(8) yes
C30 . H302 . 0.976 no
C30 . H301 . 0.975 no
C31 . C32 . 1.510(10) yes
C31 . H311 . 0.974 no
C31 . H312 . 0.971 no
C32 . H321 . 0.963 no
C32 . H322 . 0.963 no
C32 . H323 . 0.963 no
O33 . C34 . 1.439(8) yes
C34 . C35 . 1.436(11) yes
C34 . H342 . 0.968 no
C34 . H341 . 0.976 no
C35 . C36 . 1.512(11) yes
C35 . H351 . 0.971 no
C35 . H352 . 0.971 no
C36 . H361 . 0.963 no
C36 . H362 . 0.964 no
C36 . H363 . 0.961 no
O37 . C38 . 1.433(7) yes
C38 . C39 . 1.504(10) yes
C38 . H381 . 0.977 no
C38 . H382 . 0.975 no
C39 . C40 . 1.507(12) yes
C39 . H392 . 0.977 no
C39 . H391 . 0.979 no
C40 . H401 . 0.963 no
C40 . H403 . 0.963 no
C40 . H402 . 0.962 no
O41 . C42 . 1.454(7) yes
C42 . C43 . 1.471(8) yes
C42 . H421 . 0.979 no
C42 . H422 . 0.979 no
C43 . C44 . 1.534(9) yes
C43 . H431 . 0.974 no
C43 . H432 . 0.975 no
C44 . H442 . 0.963 no
C44 . H441 . 0.962 no
C44 . H443 . 0.965 no
Hg45 . Cl46 . 2.3351(13) yes
Hg45 . Cl146 . 3.2559(17) yes
Cl46 . Hg145 . 3.2511(16) yes
C101 . C102 . 1.508(8) yes
C101 . C124 . 1.388(8) yes
C101 . C128 . 1.404(7) yes
C102 . C103 . 1.529(7) yes
C102 . H1022 . 0.965 no
C102 . H1021 . 0.971 no
C103 . C104 . 1.398(7) yes
C103 . C125 . 1.382(7) yes
C104 . C105 . 1.390(8) yes
C104 . Hg145 . 2.069(5) yes
C105 . C106 . 1.378(8) yes
C105 . H1051 . 0.936 no
C106 . C107 . 1.384(8) yes
C106 . H1061 . 0.934 no
C107 . C108 . 1.523(8) yes
C107 . C125 . 1.405(8) yes
C108 . C109 . 1.530(8) yes
C108 . H1082 . 0.973 no
C108 . H1081 . 0.975 no
C109 . C110 . 1.368(8) yes
C109 . C126 . 1.392(8) yes
C110 . C111 . 1.386(9) yes
C110 . H1101 . 0.933 no
C111 . C112 . 1.394(9) yes
C111 . H1111 . 0.934 no
C112 . C113 . 1.376(9) yes
C112 . H1121 . 0.939 no
C113 . C114 . 1.519(8) yes
C113 . C126 . 1.412(8) yes
C114 . C115 . 1.507(8) yes
C114 . H1142 . 0.973 no
C114 . H1141 . 0.976 no
C115 . C116 . 1.394(9) yes
C115 . C127 . 1.393(9) yes
C116 . C117 . 1.384(9) yes
C116 . H1161 . 0.934 no
C117 . C118 . 1.378(10) yes
C117 . H1171 . 0.931 no
C118 . C119 . 1.394(9) yes
C118 . H1181 . 0.931 no
C119 . C120 . 1.503(9) yes
C119 . C127 . 1.387(8) yes
C120 . C121 . 1.515(8) yes
C120 . H1201 . 0.975 no
C120 . H1202 . 0.970 no
C121 . C122 . 1.385(8) yes
C121 . C128 . 1.382(8) yes
C122 . C123 . 1.396(9) yes
C122 . H1221 . 0.937 no
C123 . C124 . 1.373(9) yes
C123 . H1231 . 0.940 no
C124 . H1241 . 0.930 no
C125 . O129 . 1.389(6) yes
C126 . O133 . 1.380(7) yes
C127 . O137 . 1.394(8) yes
C128 . O141 . 1.384(6) yes
O129 . C130 . 1.422(7) yes
C130 . C131 . 1.505(9) yes
C130 . H1301 . 0.980 no
C130 . H1302 . 0.974 no
C131 . C132 . 1.491(10) yes
C131 . H1312 . 0.973 no
C131 . H1311 . 0.972 no
C132 . H1321 . 0.968 no
C132 . H1323 . 0.969 no
C132 . H1322 . 0.969 no
O133 . C134 . 1.421(7) yes
C134 . C135 . 1.451(10) yes
C134 . H1341 . 0.974 no
C134 . H1342 . 0.971 no
C135 . C136 . 1.506(10) yes
C135 . H1351 . 0.976 no
C135 . H1352 . 0.971 no
C136 . H1361 . 0.963 no
C136 . H1363 . 0.963 no
C136 . H1362 . 0.964 no
O137 . C138 . 1.451(8) yes
C138 . C139 . 1.501(12) yes
C138 . H1381 . 0.973 no
C138 . H1382 . 0.971 no
C139 . C140 . 1.518(13) yes
C139 . H1391 . 0.971 no
C139 . H1392 . 0.977 no
C140 . H1402 . 0.967 no
C140 . H1401 . 0.965 no
C140 . H1403 . 0.966 no
O141 . C142 . 1.429(4) yes
O141 . C342 . 1.454(5) yes
C142 . C143 . 1.518(5) yes
C142 . H1422 . 0.975 no
C142 . H1421 . 0.974 no
C143 . C144 . 1.540(5) yes
C143 . H1431 . 0.970 no
C143 . H1432 . 0.971 no
C144 . H1441 . 0.963 no
C144 . H1442 . 0.965 no
C144 . H1443 . 0.963 no
C342 . C343 . 1.526(5) yes
C342 . H3421 . 0.970 no
C342 . H3422 . 0.969 no
C343 . C344 . 1.539(5) yes
C343 . H3432 . 0.973 no
C343 . H3431 . 0.971 no
C344 . H3441 . 0.961 no
C344 . H3443 . 0.962 no
C344 . H3442 . 0.961 no
Hg145 . Cl146 . 2.3174(15) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.4(5) yes
C2 . C1 . C28 . 120.0(5) yes
C24 . C1 . C28 . 119.4(5) yes
C1 . C2 . C3 . 110.4(4) yes
C1 . C2 . H21 . 109.1 no
C3 . C2 . H21 . 109.0 no
C1 . C2 . H22 . 109.4 no
C3 . C2 . H22 . 109.9 no
H21 . C2 . H22 . 109.2 no
C2 . C3 . C4 . 122.3(4) yes
C2 . C3 . C25 . 120.0(5) yes
C4 . C3 . C25 . 117.7(5) yes
C3 . C4 . C5 . 122.1(5) yes
C3 . C4 . Hg45 . 120.5(4) yes
C5 . C4 . Hg45 . 117.4(4) yes
C4 . C5 . C6 . 118.5(5) yes
C4 . C5 . H51 . 120.3 no
C6 . C5 . H51 . 121.2 no
C5 . C6 . C7 . 121.7(5) yes
C5 . C6 . H61 . 119.7 no
C7 . C6 . H61 . 118.7 no
C6 . C7 . C8 . 119.9(5) yes
C6 . C7 . C25 . 118.8(5) yes
C8 . C7 . C25 . 121.2(5) yes
C7 . C8 . C9 . 111.5(4) yes
C7 . C8 . H81 . 108.9 no
C9 . C8 . H81 . 108.9 no
C7 . C8 . H82 . 109.0 no
C9 . C8 . H82 . 109.1 no
H81 . C8 . H82 . 109.4 no
C8 . C9 . C10 . 122.5(5) yes
C8 . C9 . C26 . 120.3(5) yes
C10 . C9 . C26 . 117.0(6) yes
C9 . C10 . C11 . 121.3(6) yes
C9 . C10 . H101 . 119.2 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 120.0(6) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 119.9 no
C11 . C12 . C13 . 119.7(6) yes
C11 . C12 . H121 . 120.0 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C14 . 120.1(6) yes
C12 . C13 . C26 . 118.2(6) yes
C14 . C13 . C26 . 121.3(6) yes
C13 . C14 . C15 . 110.4(5) yes
C13 . C14 . H142 . 109.2 no
C15 . C14 . H142 . 108.5 no
C13 . C14 . H141 . 109.5 no
C15 . C14 . H141 . 109.1 no
H142 . C14 . H141 . 110.1 no
C14 . C15 . C16 . 120.1(6) yes
C14 . C15 . C27 . 121.3(6) yes
C16 . C15 . C27 . 118.2(6) yes
C15 . C16 . C17 . 121.2(6) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.3 no
C16 . C17 . C18 . 119.5(6) yes
C16 . C17 . H171 . 120.4 no
C18 . C17 . H171 . 120.1 no
C17 . C18 . C19 . 121.2(6) yes
C17 . C18 . H181 . 120.1 no
C19 . C18 . H181 . 118.6 no
C18 . C19 . C20 . 120.2(6) yes
C18 . C19 . C27 . 117.9(6) yes
C20 . C19 . C27 . 121.8(6) yes
C19 . C20 . C21 . 111.0(5) yes
C19 . C20 . H201 . 108.5 no
C21 . C20 . H201 . 109.2 no
C19 . C20 . H202 . 109.6 no
C21 . C20 . H202 . 108.5 no
H201 . C20 . H202 . 110.0 no
C20 . C21 . C22 . 123.5(6) yes
C20 . C21 . C28 . 119.8(5) yes
C22 . C21 . C28 . 116.5(6) yes
C21 . C22 . C23 . 121.6(6) yes
C21 . C22 . H221 . 119.6 no
C23 . C22 . H221 . 118.8 no
C22 . C23 . C24 . 120.5(6) yes
C22 . C23 . H231 . 121.1 no
C24 . C23 . H231 . 118.4 no
C1 . C24 . C23 . 119.4(6) yes
C1 . C24 . H241 . 119.5 no
C23 . C24 . H241 . 121.0 no
C3 . C25 . C7 . 121.2(5) yes
C3 . C25 . O29 . 119.7(5) yes
C7 . C25 . O29 . 119.2(5) yes
C9 . C26 . C13 . 123.2(6) yes
C9 . C26 . O33 . 118.4(5) yes
C13 . C26 . O33 . 118.3(5) yes
C15 . C27 . C19 . 121.8(6) yes
C15 . C27 . O37 . 118.6(6) yes
C19 . C27 . O37 . 119.5(6) yes
C21 . C28 . C1 . 122.2(5) yes
C21 . C28 . O41 . 118.0(5) yes
C1 . C28 . O41 . 119.7(5) yes
C25 . O29 . C30 . 113.3(4) yes
O29 . C30 . C31 . 109.7(5) yes
O29 . C30 . H302 . 109.6 no
C31 . C30 . H302 . 109.3 no
O29 . C30 . H301 . 110.0 no
C31 . C30 . H301 . 108.5 no
H302 . C30 . H301 . 109.7 no
C30 . C31 . C32 . 113.3(6) yes
C30 . C31 . H311 . 108.1 no
C32 . C31 . H311 . 108.1 no
C30 . C31 . H312 . 108.9 no
C32 . C31 . H312 . 108.8 no
H311 . C31 . H312 . 109.6 no
C31 . C32 . H321 . 110.0 no
C31 . C32 . H322 . 109.7 no
H321 . C32 . H322 . 109.4 no
C31 . C32 . H323 . 109.0 no
H321 . C32 . H323 . 109.4 no
H322 . C32 . H323 . 109.4 no
C26 . O33 . C34 . 111.0(5) yes
O33 . C34 . C35 . 112.6(7) yes
O33 . C34 . H342 . 109.6 no
C35 . C34 . H342 . 108.1 no
O33 . C34 . H341 . 108.8 no
C35 . C34 . H341 . 107.7 no
H342 . C34 . H341 . 109.9 no
C34 . C35 . C36 . 113.4(8) yes
C34 . C35 . H351 . 108.2 no
C36 . C35 . H351 . 108.8 no
C34 . C35 . H352 . 108.4 no
C36 . C35 . H352 . 108.3 no
H351 . C35 . H352 . 109.7 no
C35 . C36 . H361 . 111.4 no
C35 . C36 . H362 . 108.5 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 108.6 no
H361 . C36 . H363 . 109.6 no
H362 . C36 . H363 . 109.4 no
C27 . O37 . C38 . 113.8(4) yes
O37 . C38 . C39 . 108.8(5) yes
O37 . C38 . H381 . 109.4 no
C39 . C38 . H381 . 109.1 no
O37 . C38 . H382 . 109.6 no
C39 . C38 . H382 . 111.2 no
H381 . C38 . H382 . 108.8 no
C38 . C39 . C40 . 113.4(8) yes
C38 . C39 . H392 . 108.7 no
C40 . C39 . H392 . 108.4 no
C38 . C39 . H391 . 108.4 no
C40 . C39 . H391 . 108.0 no
H392 . C39 . H391 . 109.9 no
C39 . C40 . H401 . 110.8 no
C39 . C40 . H403 . 108.5 no
H401 . C40 . H403 . 109.5 no
C39 . C40 . H402 . 109.3 no
H401 . C40 . H402 . 109.6 no
H403 . C40 . H402 . 109.2 no
C28 . O41 . C42 . 110.4(4) yes
O41 . C42 . C43 . 109.4(5) yes
O41 . C42 . H421 . 109.6 no
C43 . C42 . H421 . 108.3 no
O41 . C42 . H422 . 110.6 no
C43 . C42 . H422 . 109.7 no
H421 . C42 . H422 . 109.3 no
C42 . C43 . C44 . 110.9(6) yes
C42 . C43 . H431 . 108.7 no
C44 . C43 . H431 . 109.5 no
C42 . C43 . H432 . 108.3 no
C44 . C43 . H432 . 109.6 no
H431 . C43 . H432 . 109.8 no
C43 . C44 . H442 . 110.2 no
C43 . C44 . H441 . 109.1 no
H442 . C44 . H441 . 109.5 no
C43 . C44 . H443 . 109.6 no
H442 . C44 . H443 . 109.3 no
H441 . C44 . H443 . 109.2 no
C4 . Hg45 . Cl46 . 178.32(16) yes
C4 . Hg45 . Cl146 . 101.20(15) yes
Cl46 . Hg45 . Cl146 . 80.19(5) yes
Hg45 . Cl46 . Hg145 . 84.59(4) yes
C102 . C101 . C124 . 122.2(5) yes
C102 . C101 . C128 . 120.7(5) yes
C124 . C101 . C128 . 117.0(6) yes
C101 . C102 . C103 . 112.4(4) yes
C101 . C102 . H1022 . 108.3 no
C103 . C102 . H1022 . 109.3 no
C101 . C102 . H1021 . 107.6 no
C103 . C102 . H1021 . 108.1 no
H1022 . C102 . H1021 . 111.2 no
C102 . C103 . C104 . 121.7(5) yes
C102 . C103 . C125 . 121.0(5) yes
C104 . C103 . C125 . 117.2(5) yes
C103 . C104 . C105 . 121.6(5) yes
C103 . C104 . Hg145 . 120.2(4) yes
C105 . C104 . Hg145 . 118.2(4) yes
C104 . C105 . C106 . 119.3(5) yes
C104 . C105 . H1051 . 119.6 no
C106 . C105 . H1051 . 121.1 no
C105 . C106 . C107 . 121.3(5) yes
C105 . C106 . H1061 . 119.8 no
C107 . C106 . H1061 . 118.9 no
C106 . C107 . C108 . 121.0(5) yes
C106 . C107 . C125 . 118.0(5) yes
C108 . C107 . C125 . 121.0(5) yes
C107 . C108 . C109 . 111.8(5) yes
C107 . C108 . H1082 . 108.7 no
C109 . C108 . H1082 . 108.1 no
C107 . C108 . H1081 . 108.9 no
C109 . C108 . H1081 . 109.9 no
H1082 . C108 . H1081 . 109.4 no
C108 . C109 . C110 . 121.3(5) yes
C108 . C109 . C126 . 119.4(5) yes
C110 . C109 . C126 . 119.1(5) yes
C109 . C110 . C111 . 121.0(6) yes
C109 . C110 . H1101 . 119.8 no
C111 . C110 . H1101 . 119.2 no
C110 . C111 . C112 . 119.1(6) yes
C110 . C111 . H1111 . 119.9 no
C112 . C111 . H1111 . 120.9 no
C111 . C112 . C113 . 121.8(6) yes
C111 . C112 . H1121 . 118.8 no
C113 . C112 . H1121 . 119.4 no
C112 . C113 . C114 . 121.8(6) yes
C112 . C113 . C126 . 117.4(6) yes
C114 . C113 . C126 . 120.6(6) yes
C113 . C114 . C115 . 110.9(5) yes
C113 . C114 . H1142 . 109.4 no
C115 . C114 . H1142 . 109.3 no
C113 . C114 . H1141 . 108.5 no
C115 . C114 . H1141 . 108.7 no
H1142 . C114 . H1141 . 110.0 no
C114 . C115 . C116 . 121.0(6) yes
C114 . C115 . C127 . 120.4(6) yes
C116 . C115 . C127 . 118.3(6) yes
C115 . C116 . C117 . 120.7(6) yes
C115 . C116 . H1161 . 119.0 no
C117 . C116 . H1161 . 120.3 no
C116 . C117 . C118 . 119.3(7) yes
C116 . C117 . H1171 . 119.6 no
C118 . C117 . H1171 . 121.1 no
C117 . C118 . C119 . 122.1(6) yes
C117 . C118 . H1181 . 119.5 no
C119 . C118 . H1181 . 118.3 no
C118 . C119 . C120 . 119.7(5) yes
C118 . C119 . C127 . 117.1(6) yes
C120 . C119 . C127 . 122.8(6) yes
C119 . C120 . C121 . 111.9(5) yes
C119 . C120 . H1201 . 108.5 no
C121 . C120 . H1201 . 108.8 no
C119 . C120 . H1202 . 108.4 no
C121 . C120 . H1202 . 109.4 no
H1201 . C120 . H1202 . 109.8 no
C120 . C121 . C122 . 120.4(6) yes
C120 . C121 . C128 . 121.6(5) yes
C122 . C121 . C128 . 117.9(5) yes
C121 . C122 . C123 . 121.4(6) yes
C121 . C122 . H1221 . 119.5 no
C123 . C122 . H1221 . 119.0 no
C122 . C123 . C124 . 118.7(6) yes
C122 . C123 . H1231 . 120.8 no
C124 . C123 . H1231 . 120.5 no
C101 . C124 . C123 . 122.3(6) yes
C101 . C124 . H1241 . 118.9 no
C123 . C124 . H1241 . 118.8 no
C107 . C125 . C103 . 122.4(5) yes
C107 . C125 . O129 . 118.1(5) yes
C103 . C125 . O129 . 119.5(5) yes
C113 . C126 . C109 . 121.3(5) yes
C113 . C126 . O133 . 119.5(5) yes
C109 . C126 . O133 . 119.2(5) yes
C115 . C127 . C119 . 122.4(6) yes
C115 . C127 . O137 . 118.3(5) yes
C119 . C127 . O137 . 119.3(6) yes
C101 . C128 . C121 . 122.4(5) yes
C101 . C128 . O141 . 116.9(5) yes
C121 . C128 . O141 . 120.5(5) yes
C125 . O129 . C130 . 112.7(4) yes
O129 . C130 . C131 . 109.5(5) yes
O129 . C130 . H1301 . 110.1 no
C131 . C130 . H1301 . 108.9 no
O129 . C130 . H1302 . 109.9 no
C131 . C130 . H1302 . 108.8 no
H1301 . C130 . H1302 . 109.6 no
C130 . C131 . C132 . 111.3(7) yes
C130 . C131 . H1312 . 109.8 no
C132 . C131 . H1312 . 109.5 no
C130 . C131 . H1311 . 109.1 no
C132 . C131 . H1311 . 108.5 no
H1312 . C131 . H1311 . 108.6 no
C131 . C132 . H1321 . 110.2 no
C131 . C132 . H1323 . 108.6 no
H1321 . C132 . H1323 . 110.1 no
C131 . C132 . H1322 . 108.2 no
H1321 . C132 . H1322 . 109.8 no
H1323 . C132 . H1322 . 109.9 no
C126 . O133 . C134 . 113.7(4) yes
O133 . C134 . C135 . 111.3(6) yes
O133 . C134 . H1341 . 109.5 no
C135 . C134 . H1341 . 109.5 no
O133 . C134 . H1342 . 108.5 no
C135 . C134 . H1342 . 108.3 no
H1341 . C134 . H1342 . 109.8 no
C134 . C135 . C136 . 115.6(7) yes
C134 . C135 . H1351 . 107.3 no
C136 . C135 . H1351 . 107.5 no
C134 . C135 . H1352 . 108.0 no
C136 . C135 . H1352 . 108.8 no
H1351 . C135 . H1352 . 109.5 no
C135 . C136 . H1361 . 110.0 no
C135 . C136 . H1363 . 109.1 no
H1361 . C136 . H1363 . 109.2 no
C135 . C136 . H1362 . 109.2 no
H1361 . C136 . H1362 . 109.3 no
H1363 . C136 . H1362 . 110.1 no
C127 . O137 . C138 . 112.8(5) yes
O137 . C138 . C139 . 108.2(7) yes
O137 . C138 . H1381 . 109.0 no
C139 . C138 . H1381 . 110.3 no
O137 . C138 . H1382 . 110.4 no
C139 . C138 . H1382 . 109.4 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 114.2(8) yes
C138 . C139 . H1391 . 109.4 no
C140 . C139 . H1391 . 109.6 no
C138 . C139 . H1392 . 107.4 no
C140 . C139 . H1392 . 106.4 no
H1391 . C139 . H1392 . 109.8 no
C139 . C140 . H1402 . 110.2 no
C139 . C140 . H1401 . 107.8 no
H1402 . C140 . H1401 . 109.5 no
C139 . C140 . H1403 . 109.9 no
H1402 . C140 . H1403 . 109.8 no
H1401 . C140 . H1403 . 109.6 no
C128 . O141 . C142 . 121.3(6) yes
C128 . O141 . C342 . 102.5(6) yes
O141 . C142 . C143 . 107.6(5) yes
O141 . C142 . H1422 . 111.0 no
C143 . C142 . H1422 . 109.8 no
O141 . C142 . H1421 . 109.5 no
C143 . C142 . H1421 . 109.5 no
H1422 . C142 . H1421 . 109.4 no
C142 . C143 . C144 . 107.5(6) yes
C142 . C143 . H1431 . 109.0 no
C144 . C143 . H1431 . 110.6 no
C142 . C143 . H1432 . 109.8 no
C144 . C143 . H1432 . 110.4 no
H1431 . C143 . H1432 . 109.6 no
C143 . C144 . H1441 . 108.7 no
C143 . C144 . H1442 . 109.5 no
H1441 . C144 . H1442 . 109.5 no
C143 . C144 . H1443 . 110.5 no
H1441 . C144 . H1443 . 109.3 no
H1442 . C144 . H1443 . 109.2 no
O141 . C342 . C343 . 111.4(7) yes
O141 . C342 . H3421 . 108.2 no
C343 . C342 . H3421 . 106.1 no
O141 . C342 . H3422 . 110.6 no
C343 . C342 . H3422 . 111.1 no
H3421 . C342 . H3422 . 109.3 no
C342 . C343 . C344 . 110.8(8) yes
C342 . C343 . H3432 . 111.4 no
C344 . C343 . H3432 . 113.4 no
C342 . C343 . H3431 . 105.6 no
C344 . C343 . H3431 . 105.4 no
H3432 . C343 . H3431 . 109.8 no
C343 . C344 . H3441 . 107.4 no
C343 . C344 . H3443 . 106.6 no
H3441 . C344 . H3443 . 109.4 no
C343 . C344 . H3442 . 114.3 no
H3441 . C344 . H3442 . 109.3 no
H3443 . C344 . H3442 . 109.7 no
Cl46 . Hg145 . C104 . 101.10(16) yes
Cl46 . Hg145 . Cl146 . 80.53(5) yes
C104 . Hg145 . Cl146 . 176.21(17) yes
Hg45 . Cl146 . Hg145 . 84.75(5) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C143 . H1432 . O129 . 146.0(2) 0.971 2.516 3.365(11) yes
C343 . H3431 . O129 . 145.2(3) 0.971 2.528 3.371(11) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) H   ( 323,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) H   ( 363,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 403,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) H   ( 443,X'S) 
RIDE C   ( 102,X'S) H   (1022,X'S) H   (1021,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 108,X'S) H   (1082,X'S) H   (1081,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1323,X'S) H   (1322,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1363,X'S) H   (1362,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1391,X'S) H   (1392,X'S) 
RIDE C   ( 140,X'S) H   (1402,X'S) H   (1401,X'S) H   (1403,X'S) 
RIDE C   ( 142,X'S) H   (1422,X'S) H   (1421,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) H   (1443,X'S) 
RIDE C   ( 342,X'S) H   (3421,X'S) H   (3422,X'S) 
RIDE C   ( 343,X'S) H   (3432,X'S) H   (3431,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3443,X'S) H   (3442,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(141) TO C(142) 
DISTANCE 1.525000 , 0.005000 = C(142) TO C(143) 
DISTANCE 1.539000 , 0.005000 = C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(142) TO C(143) 
ANGLE 109.000000 , 1.000000 = C(142) TO C(143) TO C(144) 
DISTANCE 1.441000 , 0.005000 = O(141) TO C(342) 
DISTANCE 1.525000 , 0.005000 = C(342) TO C(343) 
DISTANCE 1.539000 , 0.005000 = C(343) TO C(344) 
ANGLE 109.000000 , 1.000000 = O(141) TO C(342) TO C(343) 
ANGLE 109.000000 , 1.000000 = C(342) TO C(343) TO C(344) 
DELU 0.005 PART(1001) PART(1002) 
SIMU 0.010 PART(1001) PART(1002) 
END                                                                             
;
####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 1435386'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H47 Cl1 Hg1 O4'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C40 H47 Cl1 Hg1 O4'
_chemical_formula_weight         827.9
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

_cell_length_a                   36.8232(11)
_cell_length_b                   9.7905(3)
_cell_length_c                   26.7317(9)
_cell_angle_alpha                90
_cell_angle_beta                 131.016(4)
_cell_angle_gamma                90
_cell_volume                     7271.5(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    12866
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      66.95
_cell_measurement_temperature    120.00(10)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3328

_exptl_absorpt_coefficient_mu    8.576
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.089
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_T_max  0.386
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      120
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            20101
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_full        67.08
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             6388
_reflns_number_gt                5878
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_gt          0.0808
_refine_ls_R_factor_all          0.0323
_refine_ls_wR_factor_ref         0.0840
_refine_ls_goodness_of_fit_ref   1.37
_refine_ls_goodness_of_fit_gt    1.38
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     429
_refine_ls_number_restraints     2
_refine_ls_number_constraints    222
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0016I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0484
_refine_ls_shift/su_mean         0.0004
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0181 0.0091 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.3639 0.7018 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Hg -4.2923 7.6849 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0492 0.0322 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'Jana2006 (Petricek, Dusek & Palatinus, 2014)'
_computing_molecular_graphics    'Mercury (Macrae et. al., 2008)'

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
Hg1 . Cl1 . 1 0.001
Hg2 . Cl2 . 1 0.001
Hg3 . Cl3 . 1 0.001

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.013903(5) 0.301104(15) 0.037060(6) Uani 0.02798(11) 8 0.9525(6) d . 1
1
Hg2 Hg 0.1046(2) 0.4152(6) 0.0934(2) Uani 0.02798(11) 8 0.0255(4) d . 1 2
Hg3 Hg 0.0091(2) 0.4545(7) 0.0879(3) Uani 0.02798(11) 8 0.0220(4) d . 1 3
Cl1 Cl -0.00141(4) 0.38213(10) -0.05706(5) Uani 0.0396(6) 8 0.9525(6) d . 1 1
Cl2 Cl 0.0392(9) 0.402(4) -0.0199(4) Uani 0.0396(6) 8 0.0255(4) d . 1 2
Cl3 Cl -0.0641(8) 0.569(4) 0.0166(15) Uani 0.0396(6) 8 0.0220(4) d . 1 3
C1 C 0.10313(12) -0.0294(4) 0.14296(16) Uani 0.0271(18) 8 1 d . . .
C2 C 0.04978(12) -0.0100(4) 0.10381(15) Uani 0.0271(17) 8 1 d . . .
C3 C 0.04173(11) 0.0885(4) 0.13966(16) Uani 0.0258(17) 8 1 d . . .
C4 C 0.02714(12) 0.2256(4) 0.11931(16) Uani 0.0255(17) 8 1 d . . .
C5 C 0.02468(14) 0.3147(4) 0.15695(19) Uani 0.031(2) 8 1 d . . .
C6 C 0.03800(13) 0.2721(4) 0.21622(18) Uani 0.030(2) 8 1 d . . .
C7 C 0.05262(12) 0.1381(4) 0.23864(17) Uani 0.0264(18) 8 1 d . . .
C8 C 0.07030(13) 0.0982(4) 0.30640(17) Uani 0.0305(19) 8 1 d . . .
C9 C 0.10706(14) 0.2010(4) 0.35766(18) Uani 0.031(2) 8 1 d . . .
C10 C 0.09664(15) 0.2974(4) 0.38485(19) Uani 0.035(2) 8 1 d . . .
C11 C 0.12860(15) 0.4027(5) 0.42419(18) Uani 0.039(2) 8 1 d . . .
C12 C 0.17075(14) 0.4144(4) 0.43528(18) Uani 0.037(2) 8 1 d . . .
C13 C 0.18273(14) 0.3197(4) 0.40922(18) Uani 0.034(2) 8 1 d . . .
C14 C 0.22498(14) 0.3398(5) 0.41221(19) Uani 0.038(2) 8 1 d . . .
C15 C 0.20650(13) 0.3677(4) 0.34293(18) Uani 0.032(2) 8 1 d . . .
C16 C 0.17161(15) 0.4679(4) 0.3036(2) Uani 0.039(2) 8 1 d . . .
C17 C 0.15097(15) 0.4864(4) 0.2391(2) Uani 0.040(2) 8 1 d . . .
C18 C 0.16418(14) 0.4033(4) 0.21060(19) Uani 0.035(2) 8 1 d . . .
C19 C 0.19913(13) 0.3034(4) 0.24814(19) Uani 0.030(2) 8 1 d . . .
C20 C 0.21054(13) 0.2038(4) 0.21668(19) Uani 0.032(2) 8 1 d . . .
C21 C 0.18148(13) 0.0743(4) 0.19769(17) Uani 0.0283(19) 8 1 d . . .
C22 C 0.20360(13) -0.0438(4) 0.23534(18) Uani 0.032(2) 8 1 d . . .
C23 C 0.17620(14) -0.1562(4) 0.2249(2) Uani 0.035(2) 8 1 d . . .
C24 C 0.12663(13) -0.1458(4) 0.18157(19) Uani 0.031(2) 8 1 d . . .
C25 C 0.05274(11) 0.0472(4) 0.19870(16) Uani 0.0250(17) 8 1 d . . .
C26 C 0.15136(14) 0.2104(4) 0.37332(18) Uani 0.031(2) 8 1 d . . .
C27 C 0.22059(13) 0.2884(4) 0.31502(19) Uani 0.030(2) 8 1 d . . .
C28 C 0.13128(12) 0.0742(4) 0.14784(17) Uani 0.0270(19) 8 1 d . . .
O29 O 0.06584(8) -0.0874(3) 0.21896(12) Uani 0.0277(13) 8 1 d . . .
C30 C 0.02591(13) -0.1711(4) 0.19804(18) Uani 0.029(2) 8 1 d . . .
C31 C 0.04404(17) -0.3121(4) 0.2267(2) Uani 0.039(3) 8 1 d . . .
C32 C 0.0795(2) -0.3145(5) 0.3025(3) Uani 0.051(3) 8 1 d . . .
O33 O 0.16283(9) 0.1126(3) 0.34838(13) Uani 0.0351(15) 8 1 d . . .
C34 C 0.19041(16) 0.0021(5) 0.3959(2) Uani 0.048(2) 8 1 d . . .
C35 C 0.20207(18) -0.0984(5) 0.3666(2) Uani 0.051(3) 8 1 d . . .
C36 C 0.2316(2) -0.2174(5) 0.4127(3) Uani 0.059(3) 8 1 d . . .
O37 O 0.25481(9) 0.1863(3) 0.35210(13) Uani 0.0338(14) 8 1 d . . .
C38 C 0.30364(13) 0.2337(5) 0.39250(19) Uani 0.039(2) 8 1 d . . .
C39 C 0.33498(14) 0.1117(6) 0.4118(2) Uani 0.047(2) 8 1 d . . .
C40 C 0.38800(15) 0.1509(6) 0.4549(2) Uani 0.054(3) 8 1 d . . .
O41 O 0.10839(9) 0.1829(3) 0.10279(13) Uani 0.0304(14) 8 1 d . . .
C42 C 0.11575(16) 0.1794(5) 0.0561(2) Uani 0.041(2) 8 1 d . . .
C43 C 0.08790(18) 0.0707(6) 0.0051(2) Uani 0.052(3) 8 1 d . . .
C44 C 0.0999(2) 0.0638(8) -0.0400(3) Uani 0.077(4) 8 1 d . . .
H1c2 H 0.03535 -0.096529 0.098587 Uiso 0.0325 8 1 d . . .
H2c2 H 0.03494 0.025612 0.060705 Uiso 0.0325 8 1 d . . .
H1c4 H 0.01887 0.256898 0.078898 Uiso 0.0306 8 0.0255(4) d . 1 2
H1c5 H 0.013685 0.406646 0.141902 Uiso 0.0374 8 1 d . . .
H1c6 H 0.037184 0.336171 0.242647 Uiso 0.036 8 1 d . . .
H1c8 H 0.043605 0.096186 0.30505 Uiso 0.0366 8 1 d . . .
H2c8 H 0.084772 0.009276 0.318094 Uiso 0.0366 8 1 d . . .
H1c10 H 0.06699 0.291074 0.376336 Uiso 0.0416 8 1 d . . .
H1c11 H 0.121393 0.467215 0.443643 Uiso 0.0469 8 1 d . . .
H1c12 H 0.192188 0.489006 0.461421 Uiso 0.0442 8 1 d . . .
H1c14 H 0.24397 0.415902 0.440517 Uiso 0.0454 8 1 d . . .
H2c14 H 0.244495 0.258915 0.429649 Uiso 0.0454 8 1 d . . .
H1c16 H 0.161939 0.525024 0.322312 Uiso 0.0464 8 1 d . . .
H1c17 H 0.127289 0.556734 0.213141 Uiso 0.0481 8 1 d . . .
H1c18 H 0.148982 0.415614 0.164929 Uiso 0.0416 8 0.9745(4) d . 1 1
H1c20 H 0.244237 0.182188 0.247736 Uiso 0.0382 8 1 d . . .
H2c20 H 0.202417 0.244285 0.177738 Uiso 0.0382 8 1 d . . .
H1c22 H 0.238057 -0.047833 0.268783 Uiso 0.038 8 1 d . . .
H1c23 H 0.191669 -0.240511 0.247709 Uiso 0.0421 8 1 d . . .
H1c24 H 0.10804 -0.220117 0.178005 Uiso 0.0377 8 1 d . . .
H1c30 H 0.00298 -0.176579 0.15052 Uiso 0.0353 8 1 d . . .
H2c30 H 0.011047 -0.132025 0.213688 Uiso 0.0353 8 1 d . . .
H1c31 H 0.017265 -0.370681 0.20982 Uiso 0.0473 8 1 d . . .
H2c31 H 0.059011 -0.351012 0.211157 Uiso 0.0473 8 1 d . . .
H1c32 H 0.092441 -0.404872 0.317819 Uiso 0.0611 8 1 d . . .
H2c32 H 0.105196 -0.25131 0.319337 Uiso 0.0611 8 1 d . . .
H3c32 H 0.063113 -0.288867 0.317856 Uiso 0.0611 8 1 d . . .
H1c34 H 0.171414 -0.041313 0.404156 Uiso 0.0572 8 1 d . . .
H2c34 H 0.219691 0.038049 0.436179 Uiso 0.0572 8 1 d . . .
H1c35 H 0.219247 -0.053583 0.355686 Uiso 0.0608 8 1 d . . .
H2c35 H 0.1728 -0.132129 0.32562 Uiso 0.0608 8 1 d . . .
H1c36 H 0.239668 -0.276933 0.392673 Uiso 0.0702 8 1 d . . .
H2c36 H 0.260653 -0.183588 0.454007 Uiso 0.0702 8 1 d . . .
H3c36 H 0.213335 -0.266967 0.420604 Uiso 0.0702 8 1 d . . .
H1c38 H 0.312842 0.276696 0.431638 Uiso 0.0464 8 1 d . . .
H2c38 H 0.306402 0.295682 0.367322 Uiso 0.0464 8 1 d . . .
H1c39 H 0.3247 0.065963 0.372588 Uiso 0.0565 8 1 d . . .
H2c39 H 0.331178 0.047937 0.435344 Uiso 0.0565 8 1 d . . .
H1c40 H 0.406194 0.072816 0.460614 Uiso 0.0647 8 1 d . . .
H2c40 H 0.391292 0.222816 0.433682 Uiso 0.0647 8 1 d . . .
H3c40 H 0.399817 0.181619 0.497362 Uiso 0.0647 8 1 d . . .
H1c42 H 0.149401 0.167963 0.079584 Uiso 0.0491 8 1 d . . .
H2c42 H 0.107703 0.266645 0.034784 Uiso 0.0491 8 1 d . . .
H1c43 H 0.054092 0.087506 -0.021346 Uiso 0.062 8 1 d . . .
H2c43 H 0.094616 -0.01593 0.026435 Uiso 0.062 8 1 d . . .
H1c44 H 0.07746 0.00458 -0.076832 Uiso 0.0919 8 1 d . . .
H2c44 H 0.097954 0.153636 -0.056017 Uiso 0.0919 8 1 d . . .
H3c44 H 0.131969 0.028824 -0.01528 Uiso 0.0919 8 1 d . . .


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 Cl1 . . 2.3271(14) ?
Hg1 C4 . . 2.052(5) ?
Hg2 Cl2 . . 2.327(11) ?
Hg2 C18 . . 2.372(6) ?
Hg3 Cl3 . . 2.33(3) ?
Hg3 C4 . . 2.331(7) ?
Hg3 C5 . . 2.053(9) ?
C1 C2 . . 1.514(5) ?
C1 C24 . . 1.393(5) ?
C1 C28 . . 1.394(6) ?
C2 C3 . . 1.520(7) ?
C2 H1c2 . . 0.96 ?
C2 H2c2 . . 0.96 ?
C3 C4 . . 1.415(5) ?
C3 C25 . . 1.407(6) ?
C4 C5 . . 1.379(7) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.380(7) ?
C5 H1c5 . . 0.96 ?
C6 C7 . . 1.395(5) ?
C6 H1c6 . . 0.96 ?
C7 C8 . . 1.520(6) ?
C7 C25 . . 1.392(6) ?
C8 C9 . . 1.513(5) ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C9 C10 . . 1.389(8) ?
C9 C26 . . 1.396(8) ?
C10 C11 . . 1.389(5) ?
C10 H1c10 . . 0.96 ?
C11 C12 . . 1.380(8) ?
C11 H1c11 . . 0.96 ?
C12 C13 . . 1.393(8) ?
C12 H1c12 . . 0.96 ?
C13 C14 . . 1.517(9) ?
C13 C26 . . 1.395(5) ?
C14 C15 . . 1.521(7) ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C15 C16 . . 1.395(5) ?
C15 C27 . . 1.392(8) ?
C16 C17 . . 1.365(7) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.402(9) ?
C17 H1c17 . . 0.96 ?
C18 C19 . . 1.388(5) ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.516(8) ?
C19 C27 . . 1.410(7) ?
C20 C21 . . 1.515(6) ?
C20 H1c20 . . 0.96 ?
C20 H2c20 . . 0.96 ?
C21 C22 . . 1.392(5) ?
C21 C28 . . 1.400(5) ?
C22 C23 . . 1.392(6) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.382(6) ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?
C25 O29 . . 1.386(4) ?
C26 O33 . . 1.382(6) ?
C27 O37 . . 1.390(4) ?
C28 O41 . . 1.401(4) ?
O29 C30 . . 1.438(5) ?
C30 C31 . . 1.505(5) ?
C30 H1c30 . . 0.96 ?
C30 H2c30 . . 0.96 ?
C31 C32 . . 1.529(7) ?
C31 H1c31 . . 0.96 ?
C31 H2c31 . . 0.96 ?
C32 H1c32 . . 0.96 ?
C32 H2c32 . . 0.96 ?
C32 H3c32 . . 0.96 ?
O33 C34 . . 1.457(5) ?
C34 C35 . . 1.486(9) ?
C34 H1c34 . . 0.96 ?
C34 H2c34 . . 0.96 ?
C35 C36 . . 1.516(7) ?
C35 H1c35 . . 0.96 ?
C35 H2c35 . . 0.96 ?
C36 H1c36 . . 0.96 ?
C36 H2c36 . . 0.96 ?
C36 H3c36 . . 0.96 ?
O37 C38 . . 1.437(5) ?
C38 C39 . . 1.498(7) ?
C38 H1c38 . . 0.96 ?
C38 H2c38 . . 0.96 ?
C39 C40 . . 1.527(6) ?
C39 H1c39 . . 0.96 ?
C39 H2c39 . . 0.96 ?
C40 H1c40 . . 0.96 ?
C40 H2c40 . . 0.96 ?
C40 H3c40 . . 0.96 ?
O41 C42 . . 1.440(8) ?
C42 C43 . . 1.486(6) ?
C42 H1c42 . . 0.96 ?
C42 H2c42 . . 0.96 ?
C43 C44 . . 1.534(12) ?
C43 H1c43 . . 0.96 ?
C43 H2c43 . . 0.96 ?
C44 H1c44 . . 0.96 ?
C44 H2c44 . . 0.96 ?
C44 H3c44 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Hg1 C4 . . . 178.82(11) ?
Cl2 Hg2 C18 . . . 170.7(10) ?
C18 Hg2 H1c40 . . 6_555 125.07 ?
Cl3 Hg3 C4 . . . 131.4(10) ?
Cl3 Hg3 C5 . . . 123.2(12) ?
C4 Hg3 C5 . . . 36.0(2) ?
C2 C1 C24 . . . 120.5(4) ?
C2 C1 C28 . . . 121.4(3) ?
C24 C1 C28 . . . 117.6(3) ?
C1 C2 C3 . . . 110.2(3) ?
C1 C2 H1c2 . . . 109.47 ?
C1 C2 H2c2 . . . 109.47 ?
C3 C2 H1c2 . . . 109.47 ?
C3 C2 H2c2 . . . 109.47 ?
H1c2 C2 H2c2 . . . 108.75 ?
C2 C3 C4 . . . 122.8(4) ?
C2 C3 C25 . . . 119.6(3) ?
C4 C3 C25 . . . 117.5(4) ?
Hg1 C4 C3 . . . 121.1(4) ?
Hg1 C4 C5 . . . 118.1(3) ?
Hg3 C4 C3 . . . 175.3(4) ?
C3 C4 C5 . . . 120.6(4) ?
C3 C4 H1c4 . . . 119.68 ?
C5 C4 H1c4 . . . 119.68 ?
Hg3 C5 C4 . . . 83.1(4) ?
Hg3 C5 C6 . . . 155.8(4) ?
C4 C5 C6 . . . 120.1(4) ?
C4 C5 H1c5 . . . 119.93 ?
C6 C5 H1c5 . . . 119.93 ?
C5 C6 C7 . . . 121.6(5) ?
C5 C6 H1c6 . . . 119.2 ?
C7 C6 H1c6 . . . 119.2 ?
C6 C7 C8 . . . 119.8(4) ?
C6 C7 C25 . . . 117.8(4) ?
C8 C7 C25 . . . 122.4(3) ?
C7 C8 C9 . . . 109.7(4) ?
C7 C8 H1c8 . . . 109.47 ?
C7 C8 H2c8 . . . 109.47 ?
C9 C8 H1c8 . . . 109.47 ?
C9 C8 H2c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.21 ?
C8 C9 C10 . . . 122.4(5) ?
C8 C9 C26 . . . 119.4(5) ?
C10 C9 C26 . . . 117.9(3) ?
C9 C10 C11 . . . 120.8(5) ?
C9 C10 H1c10 . . . 119.6 ?
C11 C10 H1c10 . . . 119.6 ?
C10 C11 C12 . . . 119.9(5) ?
C10 C11 H1c11 . . . 120.04 ?
C12 C11 H1c11 . . . 120.04 ?
C11 C12 C13 . . . 121.2(4) ?
C11 C12 H1c12 . . . 119.41 ?
C13 C12 H1c12 . . . 119.41 ?
C12 C13 C14 . . . 122.5(4) ?
C12 C13 C26 . . . 117.6(5) ?
C14 C13 C26 . . . 119.6(5) ?
C13 C14 C15 . . . 109.6(3) ?
C13 C14 H1c14 . . . 109.47 ?
C13 C14 H2c14 . . . 109.47 ?
C15 C14 H1c14 . . . 109.47 ?
C15 C14 H2c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.37 ?
C14 C15 C16 . . . 119.9(5) ?
C14 C15 C27 . . . 121.8(3) ?
C16 C15 C27 . . . 118.2(4) ?
C15 C16 C17 . . . 121.2(5) ?
C15 C16 H1c16 . . . 119.39 ?
C17 C16 H1c16 . . . 119.38 ?
C16 C17 C18 . . . 120.4(4) ?
C16 C17 H1c17 . . . 119.82 ?
C18 C17 H1c17 . . . 119.81 ?
Hg2 C18 C17 . . . 109.9(3) ?
Hg2 C18 C19 . . . 127.2(4) ?
C17 C18 C19 . . . 120.3(4) ?
C17 C18 H1c18 . . . 119.86 ?
C19 C18 H1c18 . . . 119.86 ?
C18 C19 C20 . . . 121.0(4) ?
C18 C19 C27 . . . 118.2(5) ?
C20 C19 C27 . . . 120.5(3) ?
C19 C20 C21 . . . 109.4(5) ?
C19 C20 H1c20 . . . 109.47 ?
C19 C20 H2c20 . . . 109.47 ?
C21 C20 H1c20 . . . 109.47 ?
C21 C20 H2c20 . . . 109.47 ?
H1c20 C20 H2c20 . . . 109.56 ?
C20 C21 C22 . . . 120.2(3) ?
C20 C21 C28 . . . 121.4(3) ?
C22 C21 C28 . . . 117.9(4) ?
C21 C22 C23 . . . 120.6(3) ?
C21 C22 H1c22 . . . 119.71 ?
C23 C22 H1c22 . . . 119.71 ?
C22 C23 C24 . . . 119.7(4) ?
C22 C23 H1c23 . . . 120.17 ?
C24 C23 H1c23 . . . 120.17 ?
C1 C24 C23 . . . 121.2(4) ?
C1 C24 H1c24 . . . 119.4 ?
C23 C24 H1c24 . . . 119.4 ?
C3 C25 C7 . . . 122.2(3) ?
C3 C25 O29 . . . 118.8(4) ?
C7 C25 O29 . . . 118.9(4) ?
C9 C26 C13 . . . 122.3(5) ?
C9 C26 O33 . . . 118.5(3) ?
C13 C26 O33 . . . 119.1(5) ?
C15 C27 C19 . . . 121.8(3) ?
C15 C27 O37 . . . 120.1(4) ?
C19 C27 O37 . . . 118.1(5) ?
C1 C28 C21 . . . 121.7(3) ?
C1 C28 O41 . . . 118.8(3) ?
C21 C28 O41 . . . 119.4(4) ?
C25 O29 C30 . . . 112.7(3) ?
O29 C30 C31 . . . 109.0(3) ?
O29 C30 H1c30 . . . 109.47 ?
O29 C30 H2c30 . . . 109.47 ?
C31 C30 H1c30 . . . 109.47 ?
C31 C30 H2c30 . . . 109.47 ?
H1c30 C30 H2c30 . . . 109.93 ?
C30 C31 C32 . . . 113.4(4) ?
C30 C31 H1c31 . . . 109.47 ?
C30 C31 H2c31 . . . 109.47 ?
C32 C31 H1c31 . . . 109.47 ?
C32 C31 H2c31 . . . 109.47 ?
H1c31 C31 H2c31 . . . 105.29 ?
C31 C32 H1c32 . . . 109.47 ?
C31 C32 H2c32 . . . 109.47 ?
C31 C32 H3c32 . . . 109.47 ?
H1c32 C32 H2c32 . . . 109.47 ?
H1c32 C32 H3c32 . . . 109.47 ?
H2c32 C32 H3c32 . . . 109.47 ?
C26 O33 C34 . . . 110.7(4) ?
O33 C34 C35 . . . 108.1(5) ?
O33 C34 H1c34 . . . 109.47 ?
O33 C34 H2c34 . . . 109.47 ?
C35 C34 H1c34 . . . 109.47 ?
C35 C34 H2c34 . . . 109.47 ?
H1c34 C34 H2c34 . . . 110.85 ?
C34 C35 C36 . . . 112.5(5) ?
C34 C35 H1c35 . . . 109.47 ?
C34 C35 H2c35 . . . 109.47 ?
C36 C35 H1c35 . . . 109.47 ?
C36 C35 H2c35 . . . 109.47 ?
H1c35 C35 H2c35 . . . 106.23 ?
C35 C36 H1c36 . . . 109.47 ?
C35 C36 H2c36 . . . 109.47 ?
C35 C36 H3c36 . . . 109.47 ?
H1c36 C36 H2c36 . . . 109.47 ?
H1c36 C36 H3c36 . . . 109.47 ?
H2c36 C36 H3c36 . . . 109.47 ?
C27 O37 C38 . . . 113.9(3) ?
O37 C38 C39 . . . 107.6(4) ?
O37 C38 H1c38 . . . 109.47 ?
O37 C38 H2c38 . . . 109.47 ?
C39 C38 H1c38 . . . 109.47 ?
C39 C38 H2c38 . . . 109.47 ?
H1c38 C38 H2c38 . . . 111.26 ?
C38 C39 C40 . . . 112.0(4) ?
C38 C39 H1c39 . . . 109.47 ?
C38 C39 H2c39 . . . 109.47 ?
C40 C39 H1c39 . . . 109.47 ?
C40 C39 H2c39 . . . 109.47 ?
H1c39 C39 H2c39 . . . 106.84 ?
C39 C40 H1c40 . . . 109.47 ?
C39 C40 H2c40 . . . 109.47 ?
C39 C40 H3c40 . . . 109.47 ?
H1c40 C40 H2c40 . . . 109.47 ?
H1c40 C40 H3c40 . . . 109.47 ?
H2c40 C40 H3c40 . . . 109.47 ?
C28 O41 C42 . . . 112.1(4) ?
O41 C42 C43 . . . 113.8(5) ?
O41 C42 H1c42 . . . 109.47 ?
O41 C42 H2c42 . . . 109.47 ?
C43 C42 H1c42 . . . 109.47 ?
C43 C42 H2c42 . . . 109.47 ?
H1c42 C42 H2c42 . . . 104.72 ?
C42 C43 C44 . . . 111.8(6) ?
C42 C43 H1c43 . . . 109.47 ?
C42 C43 H2c43 . . . 109.47 ?
C44 C43 H1c43 . . . 109.47 ?
C44 C43 H2c43 . . . 109.47 ?
H1c43 C43 H2c43 . . . 107 ?
C43 C44 H1c44 . . . 109.47 ?
C43 C44 H2c44 . . . 109.47 ?
C43 C44 H3c44 . . . 109.47 ?
H1c44 C44 H2c44 . . . 109.47 ?
H1c44 C44 H3c44 . . . 109.47 ?
H2c44 C44 H3c44 . . . 109.47 ?
Hg1 H1c4 Hg3 . . . 79.59 ?
Hg1 H1c4 C4 . . . 172.17 ?
Hg3 H1c4 C4 . . . 96.98 ?
Hg3 H1c5 C5 . . . 118.14 ?
Hg2 H1c18 C18 . . . 149.81 ?
Hg2 H1c40 C40 6_545 . . 136.32 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C40 H1c40 Cl2 . . 6_545 0.96 2.27 3.17(3) 154.43 ?
C40 H1c40 Cl3 . . 8_555 0.96 1.79 2.58(4) 136.85 ?
C42 H2c42 Cl2 . . . 0.96 2.33 3.05(3) 131.67 ?
C42 H2c42 Cl3 . . 3_565 0.96 2.04 2.93(4) 154.40 ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1435387'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   10.5111(4)
_cell_length_b                   17.7963(5)
_cell_length_c                   19.3271(7)
_cell_angle_alpha                110.342(3)
_cell_angle_beta                 96.592(3)
_cell_angle_gamma                101.212(2)
_cell_volume                     3259.1(2)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

_chemical_formula_sum            'C40 H46 O4'
_chemical_formula_moiety         'C40 H46 O4'
_chemical_compound_source        ?
_chemical_formula_weight         590.80


_cell_measurement_reflns_used    10770
_cell_measurement_theta_min      4
_cell_measurement_theta_max      67
_cell_measurement_temperature    120

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.240
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_max          0.370

_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.594

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.87
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω/2θ

_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      120
_diffrn_ambient_pressure         101
_diffrn_reflns_number            22657
_reflns_number_total             11353
_diffrn_reflns_av_R_equivalents  0.031


_diffrn_reflns_theta_min         4.343
_diffrn_reflns_theta_max         67.071
_diffrn_measured_fraction_theta_max 0.974

_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 0.975


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              -21
_reflns_limit_k_max              19
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.36
_oxford_diffrn_Wilson_scale      0.17

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.67
_refine_diff_density_max         0.46


_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_refine_ls_number_reflns         11297
_refine_ls_number_restraints     92
_refine_ls_number_parameters     849
_oxford_refine_ls_R_factor_ref   0.0540
_refine_ls_wR_factor_ref         0.1067
_refine_ls_goodness_of_fit_ref   0.9412
_refine_ls_shift/su_max          0.0015134
_refine_ls_shift/su_mean         0.0000394


_oxford_reflns_number_all        11302
_refine_ls_R_factor_all          0.0541
_refine_ls_wR_factor_all         0.1068

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9293
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.0951

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.105E+04 0.171E+04 995. 374. 69.7 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C -0.11114(17) 0.29571(11) 0.23649(10) 0.0269 1.0000 Uani . . . . . .
C2 C -0.24251(18) 0.23489(11) 0.18993(11) 0.0314 1.0000 Uani . . . . . .
C3 C -0.21789(17) 0.17639(11) 0.11720(11) 0.0300 1.0000 Uani . . . . . .
C4 C -0.25681(18) 0.18302(11) 0.04931(12) 0.0327 1.0000 Uani . . . . . .
C5 C -0.19056(18) 0.15890(11) -0.00977(11) 0.0322 1.0000 Uani . . . . . .
C6 C -0.07864(18) 0.13121(10) 0.00337(11) 0.0294 1.0000 Uani . . . . . .
C7 C -0.05023(18) 0.11129(10) 0.06698(11) 0.0286 1.0000 Uani . . . . . .
C8 C 0.08657(18) 0.09551(11) 0.07330(11) 0.0281 1.0000 Uani . . . . . .
C9 C 0.14254(18) 0.13004(10) 0.01902(10) 0.0261 1.0000 Uani . . . . . .
C10 C 0.04389(18) 0.14413(10) -0.02594(10) 0.0280 1.0000 Uani . . . . . .
C11 C 0.07800(19) 0.19082(11) -0.06906(10) 0.0308 1.0000 Uani . . . . . .
C12 C 0.20819(19) 0.23443(11) -0.05491(10) 0.0293 1.0000 Uani . . . . . .
C13 C 0.30597(18) 0.23063(11) -0.00106(10) 0.0268 1.0000 Uani . . . . . .
C14 C 0.42409(18) 0.30427(11) 0.03888(11) 0.0290 1.0000 Uani . . . . . .
C15 C 0.37114(17) 0.37942(11) 0.07607(10) 0.0257 1.0000 Uani . . . . . .
C16 C 0.38513(18) 0.44223(11) 0.04812(10) 0.0289 1.0000 Uani . . . . . .
C17 C 0.32745(18) 0.50764(11) 0.07566(11) 0.0309 1.0000 Uani . . . . . .
C18 C 0.25488(17) 0.51029(11) 0.13139(10) 0.0276 1.0000 Uani . . . . . .
C19 C 0.23963(16) 0.44986(10) 0.16253(10) 0.0240 1.0000 Uani . . . . . .
C20 C 0.17053(18) 0.46691(11) 0.22986(10) 0.0269 1.0000 Uani . . . . . .
C21 C 0.09095(17) 0.40118(10) 0.25222(10) 0.0245 1.0000 Uani . . . . . .
C22 C 0.13489(19) 0.39760(12) 0.32157(10) 0.0301 1.0000 Uani . . . . . .
C23 C 0.0603(2) 0.34373(12) 0.34783(11) 0.0341 1.0000 Uani . . . . . .
C24 C -0.0608(2) 0.29380(12) 0.30561(11) 0.0324 1.0000 Uani . . . . . .
C25 C -0.12495(18) 0.13014(11) 0.12253(11) 0.0309 1.0000 Uani . . . . . .
C26 C 0.27451(17) 0.17079(11) 0.02945(10) 0.0258 1.0000 Uani . . . . . .
C27 C 0.29927(16) 0.38471(10) 0.13407(10) 0.0229 1.0000 Uani . . . . . .
C28 C -0.03331(17) 0.34998(10) 0.21051(10) 0.0239 1.0000 Uani . . . . . .
O29 O -0.10710(14) 0.11720(8) 0.18827(8) 0.0380 1.0000 Uani D U . . . .
C30 C -0.0167(2) 0.07241(15) 0.20617(14) 0.0379 0.837(3) Uani D U P 1 1 .
C31 C -0.0620(3) 0.04007(15) 0.26519(15) 0.0381 0.837(3) Uani D U P 1 1 .
C32 C -0.1831(3) -0.03345(17) 0.22771(15) 0.0424 0.837(3) Uani D U P 1 1 .
C230 C -0.1109(13) 0.0298(3) 0.1624(5) 0.0373 0.163(3) Uani D U P 1 2 .
C231 C -0.1302(15) 0.0149(6) 0.2337(6) 0.0367 0.163(3) Uani D U P 1 2 .
C232 C -0.1649(14) -0.0765(7) 0.2227(8) 0.0408 0.163(3) Uani D U P 1 2 .
O33 O 0.36853(12) 0.16526(7) 0.08222(7) 0.0289 1.0000 Uani . . . . . .
C34 C 0.39664(18) 0.08531(11) 0.06464(11) 0.0281 1.0000 Uani . . . . . .
C35 C 0.43886(19) 0.07583(12) 0.13777(11) 0.0319 1.0000 Uani . . . . . .
C36 C 0.5029(2) 0.00463(13) 0.12742(12) 0.0360 1.0000 Uani . . . . . .
O37 O 0.28341(12) 0.32144(7) 0.16105(7) 0.0246 1.0000 Uani . . . . . .
C38 C 0.37976(18) 0.33907(11) 0.22685(10) 0.0292 1.0000 Uani . . . . . .
C39 C 0.3430(2) 0.27223(12) 0.25765(11) 0.0358 1.0000 Uani . . . . . .
C40 C 0.4397(3) 0.29077(17) 0.32997(15) 0.0664 1.0000 Uani . . . . . .
O41 O -0.07647(12) 0.35099(7) 0.14067(7) 0.0260 1.0000 Uani . . . . . .
C42 C -0.0887(2) 0.40822(18) 0.02087(15) 0.0559 1.0000 Uani . . . . . .
C43 C -0.2029(2) 0.39531(13) 0.05945(12) 0.0375 1.0000 Uani . . . . . .
C44 C -0.1600(2) 0.40612(12) 0.14009(11) 0.0347 1.0000 Uani . . . . . .
C101 C 0.98112(18) 0.63850(11) 0.28457(10) 0.0268 1.0000 Uani . . . . . .
C102 C 1.10723(17) 0.66662(11) 0.34464(11) 0.0286 1.0000 Uani . . . . . .
C103 C 1.09873(16) 0.74205(11) 0.41039(10) 0.0261 1.0000 Uani . . . . . .
C104 C 1.08480(16) 0.73802(11) 0.47973(10) 0.0267 1.0000 Uani . . . . . .
C105 C 1.02880(17) 0.79252(11) 0.52982(10) 0.0265 1.0000 Uani . . . . . .
C106 C 0.97817(16) 0.84819(10) 0.50640(10) 0.0242 1.0000 Uani . . . . . .
C107 C 1.00524(16) 0.86018(10) 0.44104(10) 0.0242 1.0000 Uani . . . . . .
C108 C 0.91453(17) 0.90836(11) 0.41847(10) 0.0247 1.0000 Uani . . . . . .
C109 C 0.81428(17) 0.90389(10) 0.46818(10) 0.0235 1.0000 Uani . . . . . .
C110 C 0.85931(17) 0.87695(10) 0.52393(10) 0.0246 1.0000 Uani . . . . . .
C111 C 0.77478(18) 0.85569(11) 0.56838(10) 0.0267 1.0000 Uani . . . . . .
C112 C 0.64093(18) 0.84564(11) 0.54525(10) 0.0279 1.0000 Uani . . . . . .
C113 C 0.59096(17) 0.85945(11) 0.48171(10) 0.0252 1.0000 Uani . . . . . .
C114 C 0.45374(17) 0.80924(11) 0.43640(10) 0.0276 1.0000 Uani . . . . . .
C115 C 0.46250(16) 0.71907(11) 0.40803(10) 0.0261 1.0000 Uani . . . . . .
C116 C 0.42238(17) 0.67055(12) 0.44870(11) 0.0305 1.0000 Uani . . . . . .
C117 C 0.44793(18) 0.59367(12) 0.43262(11) 0.0314 1.0000 Uani . . . . . .
C118 C 0.51204(17) 0.56285(11) 0.37420(11) 0.0295 1.0000 Uani . . . . . .
C119 C 0.55019(16) 0.60729(11) 0.32995(10) 0.0256 1.0000 Uani . . . . . .
C120 C 0.60130(17) 0.56539(11) 0.25940(10) 0.0280 1.0000 Uani . . . . . .
C121 C 0.73921(17) 0.59750(10) 0.24765(10) 0.0254 1.0000 Uani . . . . . .
C122 C 0.75157(19) 0.60478(11) 0.17908(11) 0.0306 1.0000 Uani . . . . . .
C123 C 0.8744(2) 0.62658(12) 0.16193(11) 0.0333 1.0000 Uani . . . . . .
C124 C 0.98778(19) 0.64450(11) 0.21501(11) 0.0303 1.0000 Uani . . . . . .
C125 C 1.07399(16) 0.81036(11) 0.39575(10) 0.0258 1.0000 Uani . . . . . .
C126 C 0.68026(17) 0.89905(10) 0.44923(10) 0.0244 1.0000 Uani . . . . . .
C127 C 0.52599(16) 0.68588(11) 0.34842(10) 0.0247 1.0000 Uani . . . . . .
C128 C 0.85571(17) 0.61298(10) 0.29901(10) 0.0242 1.0000 Uani . . . . . .
O129 O 1.10135(13) 0.81407(8) 0.32928(8) 0.0354 1.0000 Uani D U . . . .
C130 C 1.1258(3) 0.89026(16) 0.31884(18) 0.0362 0.822(5) Uani D U P 2 1 .
C131 C 1.2197(3) 0.88502(15) 0.26452(15) 0.0343 0.822(5) Uani D U P 2 1 .
C132 C 1.2374(4) 0.95563(18) 0.2364(2) 0.0364 0.822(5) Uani D U P 2 1 .
C330 C 1.1666(14) 0.8942(5) 0.3307(5) 0.0355 0.178(5) Uani D U P 2 2 .
C331 C 1.1547(14) 0.8883(6) 0.2490(5) 0.0358 0.178(5) Uani D U P 2 2 .
C332 C 1.237(2) 0.9699(8) 0.2486(9) 0.0357 0.178(5) Uani D U P 2 2 .
O133 O 0.63088(12) 0.91980(7) 0.39094(7) 0.0264 1.0000 Uani . . . . . .
C134 C 0.67740(19) 1.00584(11) 0.40259(11) 0.0300 1.0000 Uani . . . . . .
C135 C 0.57941(18) 1.02535(11) 0.35226(11) 0.0298 1.0000 Uani . . . . . .
C136 C 0.6287(2) 1.11038(12) 0.34927(12) 0.0338 1.0000 Uani . . . . . .
O137 O 0.57268(12) 0.73275(7) 0.30829(7) 0.0272 1.0000 Uani . . . . . .
C138 C 0.47558(19) 0.73201(13) 0.24947(11) 0.0333 1.0000 Uani . . . . . .
C139 C 0.5440(2) 0.77359(14) 0.20365(12) 0.0410 1.0000 Uani . . . . . .
C140 C 0.4489(3) 0.78078(16) 0.14259(12) 0.0487 1.0000 Uani . . . . . .
O141 O 0.84651(12) 0.60595(7) 0.36759(7) 0.0263 1.0000 Uani . . . . . .
C142 C 0.83842(18) 0.52420(11) 0.36711(10) 0.0282 1.0000 Uani . . . . . .
C143 C 0.83093(19) 0.52886(12) 0.44598(11) 0.0324 1.0000 Uani . . . . . .
C144 C 0.8103(2) 0.44504(14) 0.45218(12) 0.0419 1.0000 Uani . . . . . .
H21 H -0.3062 0.2638 0.1769 0.0375 1.0000 Uiso R . . . . .
H22 H -0.2790 0.2045 0.2196 0.0376 1.0000 Uiso R . . . . .
H41 H -0.3262 0.2082 0.0443 0.0386 1.0000 Uiso R . . . . .
H51 H -0.2123 0.1681 -0.0543 0.0381 1.0000 Uiso R . . . . .
H82 H 0.1406 0.1263 0.1247 0.0333 1.0000 Uiso R . . . . .
H81 H 0.0827 0.0365 0.0592 0.0342 1.0000 Uiso R . . . . .
H111 H 0.0122 0.1954 -0.1045 0.0376 1.0000 Uiso R . . . . .
H121 H 0.2316 0.2715 -0.0786 0.0345 1.0000 Uiso R . . . . .
H142 H 0.4778 0.3149 0.0030 0.0347 1.0000 Uiso R . . . . .
H141 H 0.4788 0.2935 0.0763 0.0344 1.0000 Uiso R . . . . .
H161 H 0.4338 0.4397 0.0089 0.0337 1.0000 Uiso R . . . . .
H171 H 0.3380 0.5498 0.0566 0.0369 1.0000 Uiso R . . . . .
H181 H 0.2148 0.5548 0.1493 0.0331 1.0000 Uiso R . . . . .
H201 H 0.2402 0.5020 0.2735 0.0326 1.0000 Uiso R . . . . .
H202 H 0.1123 0.5012 0.2235 0.0326 1.0000 Uiso R . . . . .
H221 H 0.2186 0.4325 0.3509 0.0359 1.0000 Uiso R . . . . .
H231 H 0.0939 0.3412 0.3945 0.0412 1.0000 Uiso R . . . . .
H241 H -0.1115 0.2573 0.3236 0.0404 1.0000 Uiso R . . . . .
H341 H 0.4704 0.0832 0.0364 0.0336 1.0000 Uiso R . . . . .
H342 H 0.3186 0.0409 0.0333 0.0334 1.0000 Uiso R . . . . .
H352 H 0.5028 0.1267 0.1719 0.0383 1.0000 Uiso R . . . . .
H351 H 0.3578 0.0617 0.1615 0.0380 1.0000 Uiso R . . . . .
H361 H 0.5243 -0.0021 0.1763 0.0543 1.0000 Uiso R . . . . .
H363 H 0.5868 0.0150 0.1080 0.0540 1.0000 Uiso R . . . . .
H362 H 0.4422 -0.0472 0.0897 0.0534 1.0000 Uiso R . . . . .
H381 H 0.3804 0.3934 0.2644 0.0356 1.0000 Uiso R . . . . .
H382 H 0.4697 0.3417 0.2150 0.0347 1.0000 Uiso R . . . . .
H392 H 0.2516 0.2690 0.2669 0.0429 1.0000 Uiso R . . . . .
H391 H 0.3433 0.2190 0.2203 0.0430 1.0000 Uiso R . . . . .
H401 H 0.4167 0.2468 0.3479 0.0983 1.0000 Uiso R . . . . .
H403 H 0.4361 0.3427 0.3683 0.0984 1.0000 Uiso R . . . . .
H402 H 0.5306 0.2960 0.3218 0.0987 1.0000 Uiso R . . . . .
H421 H -0.1205 0.3988 -0.0317 0.0837 1.0000 Uiso R . . . . .
H423 H -0.0341 0.4647 0.0461 0.0840 1.0000 Uiso R . . . . .
H422 H -0.0328 0.3698 0.0205 0.0828 1.0000 Uiso R . . . . .
H431 H -0.2550 0.4358 0.0598 0.0460 1.0000 Uiso R . . . . .
H432 H -0.2624 0.3393 0.0312 0.0438 1.0000 Uiso R . . . . .
H441 H -0.1093 0.4644 0.1701 0.0412 1.0000 Uiso R . . . . .
H442 H -0.2409 0.3922 0.1617 0.0430 1.0000 Uiso R . . . . .
H1021 H 1.1827 0.6791 0.3226 0.0344 1.0000 Uiso R . . . . .
H1022 H 1.1160 0.6227 0.3631 0.0333 1.0000 Uiso R . . . . .
H1041 H 1.1077 0.6940 0.4910 0.0312 1.0000 Uiso R . . . . .
H1051 H 1.0146 0.7863 0.5759 0.0316 1.0000 Uiso R . . . . .
H1082 H 0.9600 0.9655 0.4277 0.0306 1.0000 Uiso R . . . . .
H1081 H 0.8702 0.8814 0.3648 0.0303 1.0000 Uiso R . . . . .
H1111 H 0.8056 0.8424 0.6096 0.0313 1.0000 Uiso R . . . . .
H1121 H 0.5799 0.8248 0.5711 0.0319 1.0000 Uiso R . . . . .
H1142 H 0.3872 0.8153 0.4670 0.0333 1.0000 Uiso R . . . . .
H1141 H 0.4314 0.8263 0.3955 0.0327 1.0000 Uiso R . . . . .
H1161 H 0.3763 0.6908 0.4876 0.0367 1.0000 Uiso R . . . . .
H1171 H 0.4201 0.5611 0.4617 0.0370 1.0000 Uiso R . . . . .
H1181 H 0.5296 0.5095 0.3635 0.0349 1.0000 Uiso R . . . . .
H1201 H 0.5392 0.5637 0.2172 0.0343 1.0000 Uiso R . . . . .
H1202 H 0.5940 0.5085 0.2547 0.0342 1.0000 Uiso R . . . . .
H1221 H 0.6735 0.5935 0.1429 0.0364 1.0000 Uiso R . . . . .
H1231 H 0.8802 0.6291 0.1138 0.0394 1.0000 Uiso R . . . . .
H1241 H 1.0729 0.6620 0.2054 0.0355 1.0000 Uiso R . . . . .
H1342 H 0.6840 1.0401 0.4558 0.0370 1.0000 Uiso R . . . . .
H1341 H 0.7660 1.0156 0.3896 0.0368 1.0000 Uiso R . . . . .
H1352 H 0.4960 1.0219 0.3702 0.0369 1.0000 Uiso R . . . . .
H1351 H 0.5626 0.9825 0.3015 0.0358 1.0000 Uiso R . . . . .
H1361 H 0.5598 1.1216 0.3191 0.0506 1.0000 Uiso R . . . . .
H1363 H 0.6518 1.1536 0.3994 0.0509 1.0000 Uiso R . . . . .
H1362 H 0.7064 1.1114 0.3260 0.0510 1.0000 Uiso R . . . . .
H1381 H 0.4096 0.7608 0.2716 0.0406 1.0000 Uiso R . . . . .
H1382 H 0.4274 0.6738 0.2163 0.0410 1.0000 Uiso R . . . . .
H1392 H 0.5949 0.8291 0.2394 0.0517 1.0000 Uiso R . . . . .
H1391 H 0.6099 0.7459 0.1825 0.0498 1.0000 Uiso R . . . . .
H1401 H 0.4970 0.8044 0.1116 0.0725 1.0000 Uiso R . . . . .
H1403 H 0.3917 0.8148 0.1643 0.0735 1.0000 Uiso R . . . . .
H1402 H 0.3943 0.7255 0.1104 0.0735 1.0000 Uiso R . . . . .
H1421 H 0.9163 0.5056 0.3516 0.0330 1.0000 Uiso R . . . . .
H1422 H 0.7567 0.4850 0.3301 0.0331 1.0000 Uiso R . . . . .
H1432 H 0.9152 0.5662 0.4797 0.0385 1.0000 Uiso R . . . . .
H1431 H 0.7568 0.5523 0.4603 0.0384 1.0000 Uiso R . . . . .
H1443 H 0.8143 0.4494 0.5046 0.0618 1.0000 Uiso R . . . . .
H1442 H 0.8798 0.4186 0.4332 0.0622 1.0000 Uiso R . . . . .
H1441 H 0.7257 0.4087 0.4223 0.0629 1.0000 Uiso R . . . . .
H1302 H 1.1680 0.9339 0.3676 0.0384 0.822(5) Uiso R . P 2 1 .
H1301 H 1.0407 0.8988 0.2978 0.0441 0.822(5) Uiso R . P 2 1 .
H1312 H 1.3073 0.8848 0.2907 0.0411 0.822(5) Uiso R . P 2 1 .
H1311 H 1.1815 0.8331 0.2200 0.0419 0.822(5) Uiso R . P 2 1 .
H1323 H 1.3048 0.9512 0.2041 0.0534 0.822(5) Uiso R . P 2 1 .
H1322 H 1.2682 1.0117 0.2812 0.0535 0.822(5) Uiso R . P 2 1 .
H1321 H 1.1504 0.9535 0.2064 0.0542 0.822(5) Uiso R . P 2 1 .
H3302 H 1.2589 0.9084 0.3540 0.0422 0.178(5) Uiso R . P 2 2 .
H3301 H 1.1267 0.9367 0.3597 0.0415 0.178(5) Uiso R . P 2 2 .
H3311 H 1.1876 0.8426 0.2197 0.0433 0.178(5) Uiso R . P 2 2 .
H3312 H 1.0621 0.8792 0.2270 0.0429 0.178(5) Uiso R . P 2 2 .
H3321 H 1.2232 0.9687 0.1973 0.0542 0.178(5) Uiso R . P 2 2 .
H3322 H 1.3303 0.9774 0.2664 0.0542 0.178(5) Uiso R . P 2 2 .
H3323 H 1.2084 1.0160 0.2808 0.0539 0.178(5) Uiso R . P 2 2 .
H301 H 0.0756 0.1118 0.2278 0.0459 0.837(3) Uiso R . P 1 1 .
H302 H -0.0160 0.0256 0.1587 0.0440 0.837(3) Uiso R . P 1 1 .
H312 H -0.0804 0.0838 0.3059 0.0453 0.837(3) Uiso R . P 1 1 .
H311 H 0.0102 0.0233 0.2869 0.0460 0.837(3) Uiso R . P 1 1 .
H322 H -0.2158 -0.0558 0.2667 0.0632 0.837(3) Uiso R . P 1 1 .
H321 H -0.2592 -0.0178 0.2042 0.0577 0.837(3) Uiso R . P 1 1 .
H323 H -0.1561 -0.0752 0.1836 0.0636 0.837(3) Uiso R . P 1 1 .
H2302 H -0.1832 -0.0037 0.1211 0.0450 0.163(3) Uiso R . P 1 2 .
H2301 H -0.0294 0.0188 0.1474 0.0448 0.163(3) Uiso R . P 1 2 .
H2312 H -0.2023 0.0382 0.2505 0.0440 0.163(3) Uiso R . P 1 2 .
H2311 H -0.0499 0.0435 0.2717 0.0442 0.163(3) Uiso R . P 1 2 .
H2321 H -0.2040 -0.0811 0.2651 0.0610 0.163(3) Uiso R . P 1 2 .
H2323 H -0.2286 -0.1091 0.1754 0.0611 0.163(3) Uiso R . P 1 2 .
H2322 H -0.0853 -0.0967 0.2220 0.0609 0.163(3) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.962(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.531(3) yes
C1 . C24 . 1.394(3) yes
C1 . C28 . 1.407(2) yes
C2 . C3 . 1.516(3) yes
C2 . H21 . 0.981 no
C2 . H22 . 0.976 no
C3 . C4 . 1.381(3) yes
C3 . C25 . 1.411(3) yes
C4 . C5 . 1.390(3) yes
C4 . H41 . 0.939 no
C5 . C6 . 1.391(3) yes
C5 . H51 . 0.941 no
C6 . C7 . 1.409(3) yes
C6 . C10 . 1.475(3) yes
C7 . C8 . 1.517(2) yes
C7 . C25 . 1.388(3) yes
C8 . C9 . 1.508(2) yes
C8 . H82 . 0.991 no
C8 . H81 . 0.979 no
C9 . C10 . 1.392(3) yes
C9 . C26 . 1.391(2) yes
C10 . C11 . 1.396(3) yes
C11 . C12 . 1.380(3) yes
C11 . H111 . 0.952 no
C12 . C13 . 1.405(3) yes
C12 . H121 . 0.938 no
C13 . C14 . 1.516(2) yes
C13 . C26 . 1.391(2) yes
C14 . C15 . 1.526(2) yes
C14 . H142 . 0.987 no
C14 . H141 . 0.966 no
C15 . C16 . 1.392(3) yes
C15 . C27 . 1.409(2) yes
C16 . C17 . 1.387(3) yes
C16 . H161 . 0.956 no
C17 . C18 . 1.383(3) yes
C17 . H171 . 0.939 no
C18 . C19 . 1.396(2) yes
C18 . H181 . 0.948 no
C19 . C20 . 1.530(2) yes
C19 . C27 . 1.399(2) yes
C20 . C21 . 1.519(2) yes
C20 . H201 . 0.976 no
C20 . H202 . 0.970 no
C21 . C22 . 1.394(3) yes
C21 . C28 . 1.404(2) yes
C22 . C23 . 1.389(3) yes
C22 . H221 . 0.954 no
C23 . C24 . 1.376(3) yes
C23 . H231 . 0.950 no
C24 . H241 . 0.945 no
C25 . O29 . 1.367(2) yes
C26 . O33 . 1.379(2) yes
C27 . O37 . 1.387(2) yes
C28 . O41 . 1.381(2) yes
O29 . C30 . 1.439(2) yes
O29 . C230 . 1.450(5) yes
C30 . C31 . 1.528(3) yes
C30 . H301 . 1.022 no
C30 . H302 . 1.004 no
C31 . C32 . 1.529(3) yes
C31 . H312 . 0.965 no
C31 . H311 . 0.971 no
C32 . H322 . 1.029 no
C32 . H321 . 1.007 no
C32 . H323 . 1.029 no
C230 . C231 . 1.519(5) yes
C230 . H2302 . 0.961 no
C230 . H2301 . 0.969 no
C231 . C232 . 1.527(5) yes
C231 . H2312 . 0.967 no
C231 . H2311 . 0.971 no
C232 . H2321 . 0.979 no
C232 . H2323 . 0.980 no
C232 . H2322 . 0.974 no
O33 . C34 . 1.441(2) yes
C34 . C35 . 1.508(3) yes
C34 . H341 . 0.997 no
C34 . H342 . 0.982 no
C35 . C36 . 1.511(3) yes
C35 . H352 . 0.976 no
C35 . H351 . 1.042 no
C36 . H361 . 0.999 no
C36 . H363 . 1.007 no
C36 . H362 . 0.993 no
O37 . C38 . 1.430(2) yes
C38 . C39 . 1.512(3) yes
C38 . H381 . 0.985 no
C38 . H382 . 0.995 no
C39 . C40 . 1.523(3) yes
C39 . H392 . 0.992 no
C39 . H391 . 0.972 no
C40 . H401 . 0.962 no
C40 . H403 . 0.973 no
C40 . H402 . 0.977 no
O41 . C44 . 1.440(2) yes
C42 . C43 . 1.506(3) yes
C42 . H421 . 0.977 no
C42 . H423 . 0.974 no
C42 . H422 . 0.983 no
C43 . C44 . 1.505(3) yes
C43 . H431 . 0.985 no
C43 . H432 . 0.992 no
C44 . H441 . 0.996 no
C44 . H442 . 1.015 no
C101 . C102 . 1.530(3) yes
C101 . C124 . 1.393(3) yes
C101 . C128 . 1.401(2) yes
C102 . C103 . 1.520(2) yes
C102 . H1021 . 0.967 no
C102 . H1022 . 0.980 no
C103 . C104 . 1.389(3) yes
C103 . C125 . 1.404(2) yes
C104 . C105 . 1.387(3) yes
C104 . H1041 . 0.949 no
C105 . C106 . 1.390(2) yes
C105 . H1051 . 0.959 no
C106 . C107 . 1.403(3) yes
C106 . C110 . 1.471(2) yes
C107 . C108 . 1.522(2) yes
C107 . C125 . 1.389(2) yes
C108 . C109 . 1.514(2) yes
C108 . H1082 . 0.979 no
C108 . H1081 . 0.989 no
C109 . C110 . 1.395(2) yes
C109 . C126 . 1.392(2) yes
C110 . C111 . 1.393(2) yes
C111 . C112 . 1.383(3) yes
C111 . H1111 . 0.947 no
C112 . C113 . 1.399(3) yes
C112 . H1121 . 0.953 no
C113 . C114 . 1.520(2) yes
C113 . C126 . 1.399(2) yes
C114 . C115 . 1.530(2) yes
C114 . H1142 . 0.964 no
C114 . H1141 . 0.962 no
C115 . C116 . 1.396(3) yes
C115 . C127 . 1.407(2) yes
C116 . C117 . 1.381(3) yes
C116 . H1161 . 0.944 no
C117 . C118 . 1.385(3) yes
C117 . H1171 . 0.967 no
C118 . C119 . 1.394(3) yes
C118 . H1181 . 0.958 no
C119 . C120 . 1.523(2) yes
C119 . C127 . 1.400(2) yes
C120 . C121 . 1.524(2) yes
C120 . H1201 . 0.972 no
C120 . H1202 . 0.971 no
C121 . C122 . 1.394(3) yes
C121 . C128 . 1.400(2) yes
C122 . C123 . 1.386(3) yes
C122 . H1221 . 0.954 no
C123 . C124 . 1.385(3) yes
C123 . H1231 . 0.955 no
C124 . H1241 . 0.949 no
C125 . O129 . 1.369(2) yes
C126 . O133 . 1.380(2) yes
C127 . O137 . 1.384(2) yes
C128 . O141 . 1.386(2) yes
O129 . C130 . 1.418(2) yes
O129 . C330 . 1.447(5) yes
C130 . C131 . 1.514(3) yes
C130 . H1302 . 0.974 no
C130 . H1301 . 1.000 no
C131 . C132 . 1.522(3) yes
C131 . H1312 . 1.000 no
C131 . H1311 . 0.990 no
C132 . H1323 . 0.994 no
C132 . H1322 . 1.029 no
C132 . H1321 . 1.011 no
C330 . C331 . 1.533(5) yes
C330 . H3302 . 0.966 no
C330 . H3301 . 0.972 no
C331 . C332 . 1.541(5) yes
C331 . H3311 . 0.968 no
C331 . H3312 . 0.974 no
C332 . H3321 . 0.978 no
C332 . H3322 . 0.973 no
C332 . H3323 . 0.963 no
O133 . C134 . 1.441(2) yes
C134 . C135 . 1.507(3) yes
C134 . H1342 . 0.983 no
C134 . H1341 . 0.991 no
C135 . C136 . 1.525(3) yes
C135 . H1352 . 0.978 no
C135 . H1351 . 0.981 no
C136 . H1361 . 0.972 no
C136 . H1363 . 0.972 no
C136 . H1362 . 0.976 no
O137 . C138 . 1.433(2) yes
C138 . C139 . 1.498(3) yes
C138 . H1381 . 0.990 no
C138 . H1382 . 0.999 no
C139 . C140 . 1.514(3) yes
C139 . H1392 . 0.987 no
C139 . H1391 . 0.973 no
C140 . H1401 . 0.977 no
C140 . H1403 . 0.962 no
C140 . H1402 . 0.978 no
O141 . C142 . 1.437(2) yes
C142 . C143 . 1.510(3) yes
C142 . H1421 . 0.981 no
C142 . H1422 . 1.007 no
C143 . C144 . 1.514(3) yes
C143 . H1432 . 0.994 no
C143 . H1431 . 0.977 no
C144 . H1443 . 0.984 no
C144 . H1442 . 0.982 no
C144 . H1441 . 0.970 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 119.05(16) yes
C2 . C1 . C28 . 123.01(17) yes
C24 . C1 . C28 . 117.79(17) yes
C1 . C2 . C3 . 109.08(14) yes
C1 . C2 . H21 . 111.4 no
C3 . C2 . H21 . 107.9 no
C1 . C2 . H22 . 108.4 no
C3 . C2 . H22 . 110.9 no
H21 . C2 . H22 . 109.2 no
C2 . C3 . C4 . 121.16(17) yes
C2 . C3 . C25 . 117.68(18) yes
C4 . C3 . C25 . 119.10(18) yes
C3 . C4 . C5 . 121.94(17) yes
C3 . C4 . H41 . 118.7 no
C5 . C4 . H41 . 119.2 no
C4 . C5 . C6 . 117.14(19) yes
C4 . C5 . H51 . 121.7 no
C6 . C5 . H51 . 120.6 no
C5 . C6 . C7 . 121.19(18) yes
C5 . C6 . C10 . 127.55(18) yes
C7 . C6 . C10 . 108.17(16) yes
C6 . C7 . C8 . 109.75(16) yes
C6 . C7 . C25 . 119.24(17) yes
C8 . C7 . C25 . 128.26(18) yes
C7 . C8 . C9 . 101.13(15) yes
C7 . C8 . H82 . 112.0 no
C9 . C8 . H82 . 110.1 no
C7 . C8 . H81 . 112.0 no
C9 . C8 . H81 . 112.7 no
H82 . C8 . H81 . 108.8 no
C8 . C9 . C10 . 111.27(16) yes
C8 . C9 . C26 . 124.13(16) yes
C10 . C9 . C26 . 120.73(17) yes
C6 . C10 . C9 . 107.64(16) yes
C6 . C10 . C11 . 128.36(17) yes
C9 . C10 . C11 . 119.97(17) yes
C10 . C11 . C12 . 117.80(17) yes
C10 . C11 . H111 . 120.8 no
C12 . C11 . H111 . 121.2 no
C11 . C12 . C13 . 122.15(17) yes
C11 . C12 . H121 . 119.4 no
C13 . C12 . H121 . 118.2 no
C12 . C13 . C14 . 119.53(16) yes
C12 . C13 . C26 . 118.18(17) yes
C14 . C13 . C26 . 119.77(16) yes
C13 . C14 . C15 . 107.51(14) yes
C13 . C14 . H142 . 111.1 no
C15 . C14 . H142 . 109.5 no
C13 . C14 . H141 . 109.5 no
C15 . C14 . H141 . 110.5 no
H142 . C14 . H141 . 108.8 no
C14 . C15 . C16 . 119.09(16) yes
C14 . C15 . C27 . 122.29(16) yes
C16 . C15 . C27 . 118.43(16) yes
C15 . C16 . C17 . 120.79(17) yes
C15 . C16 . H161 . 119.5 no
C17 . C16 . H161 . 119.7 no
C16 . C17 . C18 . 119.55(17) yes
C16 . C17 . H171 . 120.0 no
C18 . C17 . H171 . 120.4 no
C17 . C18 . C19 . 122.15(17) yes
C17 . C18 . H181 . 118.9 no
C19 . C18 . H181 . 119.0 no
C18 . C19 . C20 . 115.75(15) yes
C18 . C19 . C27 . 117.21(16) yes
C20 . C19 . C27 . 126.74(16) yes
C19 . C20 . C21 . 125.31(15) yes
C19 . C20 . H201 . 105.1 no
C21 . C20 . H201 . 106.3 no
C19 . C20 . H202 . 106.1 no
C21 . C20 . H202 . 106.4 no
H201 . C20 . H202 . 106.3 no
C20 . C21 . C22 . 118.88(16) yes
C20 . C21 . C28 . 122.98(16) yes
C22 . C21 . C28 . 117.70(16) yes
C21 . C22 . C23 . 121.37(18) yes
C21 . C22 . H221 . 118.8 no
C23 . C22 . H221 . 119.8 no
C22 . C23 . C24 . 119.76(18) yes
C22 . C23 . H231 . 119.6 no
C24 . C23 . H231 . 120.6 no
C1 . C24 . C23 . 121.54(18) yes
C1 . C24 . H241 . 118.8 no
C23 . C24 . H241 . 119.7 no
C3 . C25 . C7 . 118.61(18) yes
C3 . C25 . O29 . 114.66(17) yes
C7 . C25 . O29 . 126.22(17) yes
C13 . C26 . C9 . 119.02(16) yes
C13 . C26 . O33 . 119.58(16) yes
C9 . C26 . O33 . 119.92(16) yes
C15 . C27 . C19 . 121.84(16) yes
C15 . C27 . O37 . 118.44(15) yes
C19 . C27 . O37 . 119.67(15) yes
C1 . C28 . C21 . 121.83(16) yes
C1 . C28 . O41 . 119.73(15) yes
C21 . C28 . O41 . 118.38(15) yes
C25 . O29 . C30 . 124.26(16) yes
C25 . O29 . C230 . 102.6(4) yes
O29 . C30 . C31 . 108.91(18) yes
O29 . C30 . H301 . 108.8 no
C31 . C30 . H301 . 109.3 no
O29 . C30 . H302 . 108.3 no
C31 . C30 . H302 . 111.1 no
H301 . C30 . H302 . 110.4 no
C30 . C31 . C32 . 109.3(2) yes
C30 . C31 . H312 . 110.2 no
C32 . C31 . H312 . 111.8 no
C30 . C31 . H311 . 108.5 no
C32 . C31 . H311 . 110.5 no
H312 . C31 . H311 . 106.5 no
C31 . C32 . H322 . 110.4 no
C31 . C32 . H321 . 112.1 no
H322 . C32 . H321 . 107.2 no
C31 . C32 . H323 . 106.3 no
H322 . C32 . H323 . 115.4 no
H321 . C32 . H323 . 105.5 no
O29 . C230 . C231 . 99.5(5) yes
O29 . C230 . H2302 . 112.8 no
C231 . C230 . H2302 . 111.5 no
O29 . C230 . H2301 . 112.2 no
C231 . C230 . H2301 . 112.4 no
H2302 . C230 . H2301 . 108.4 no
C230 . C231 . C232 . 113.9(7) yes
C230 . C231 . H2312 . 106.9 no
C232 . C231 . H2312 . 108.4 no
C230 . C231 . H2311 . 108.8 no
C232 . C231 . H2311 . 109.1 no
H2312 . C231 . H2311 . 109.5 no
C231 . C232 . H2321 . 107.7 no
C231 . C232 . H2323 . 110.1 no
H2321 . C232 . H2323 . 109.8 no
C231 . C232 . H2322 . 110.0 no
H2321 . C232 . H2322 . 109.5 no
H2323 . C232 . H2322 . 109.8 no
C26 . O33 . C34 . 115.67(13) yes
O33 . C34 . C35 . 108.01(15) yes
O33 . C34 . H341 . 108.6 no
C35 . C34 . H341 . 109.6 no
O33 . C34 . H342 . 110.7 no
C35 . C34 . H342 . 111.0 no
H341 . C34 . H342 . 108.9 no
C34 . C35 . C36 . 112.52(16) yes
C34 . C35 . H352 . 108.7 no
C36 . C35 . H352 . 108.3 no
C34 . C35 . H351 . 111.3 no
C36 . C35 . H351 . 104.5 no
H352 . C35 . H351 . 111.5 no
C35 . C36 . H361 . 110.4 no
C35 . C36 . H363 . 110.2 no
H361 . C36 . H363 . 109.0 no
C35 . C36 . H362 . 109.7 no
H361 . C36 . H362 . 109.8 no
H363 . C36 . H362 . 107.8 no
C27 . O37 . C38 . 113.09(13) yes
O37 . C38 . C39 . 108.85(15) yes
O37 . C38 . H381 . 108.6 no
C39 . C38 . H381 . 110.3 no
O37 . C38 . H382 . 110.8 no
C39 . C38 . H382 . 110.1 no
H381 . C38 . H382 . 108.2 no
C38 . C39 . C40 . 110.57(18) yes
C38 . C39 . H392 . 108.7 no
C40 . C39 . H392 . 110.6 no
C38 . C39 . H391 . 109.5 no
C40 . C39 . H391 . 109.9 no
H392 . C39 . H391 . 107.5 no
C39 . C40 . H401 . 109.5 no
C39 . C40 . H403 . 110.0 no
H401 . C40 . H403 . 109.2 no
C39 . C40 . H402 . 111.3 no
H401 . C40 . H402 . 108.9 no
H403 . C40 . H402 . 107.9 no
C28 . O41 . C44 . 115.12(13) yes
C43 . C42 . H421 . 110.7 no
C43 . C42 . H423 . 109.9 no
H421 . C42 . H423 . 108.6 no
C43 . C42 . H422 . 112.3 no
H421 . C42 . H422 . 106.5 no
H423 . C42 . H422 . 108.7 no
C42 . C43 . C44 . 113.19(18) yes
C42 . C43 . H431 . 109.8 no
C44 . C43 . H431 . 107.1 no
C42 . C43 . H432 . 109.7 no
C44 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 107.4 no
C43 . C44 . O41 . 107.48(16) yes
C43 . C44 . H441 . 109.8 no
O41 . C44 . H441 . 109.7 no
C43 . C44 . H442 . 109.5 no
O41 . C44 . H442 . 110.7 no
H441 . C44 . H442 . 109.7 no
C102 . C101 . C124 . 119.91(16) yes
C102 . C101 . C128 . 122.06(16) yes
C124 . C101 . C128 . 117.81(17) yes
C101 . C102 . C103 . 108.74(14) yes
C101 . C102 . H1021 . 108.8 no
C103 . C102 . H1021 . 111.4 no
C101 . C102 . H1022 . 110.5 no
C103 . C102 . H1022 . 108.5 no
H1021 . C102 . H1022 . 108.9 no
C102 . C103 . C104 . 121.33(16) yes
C102 . C103 . C125 . 118.38(16) yes
C104 . C103 . C125 . 118.65(16) yes
C103 . C104 . C105 . 121.70(16) yes
C103 . C104 . H1041 . 118.7 no
C105 . C104 . H1041 . 119.4 no
C104 . C105 . C106 . 117.74(17) yes
C104 . C105 . H1051 . 120.3 no
C106 . C105 . H1051 . 121.4 no
C105 . C106 . C107 . 121.04(16) yes
C105 . C106 . C110 . 127.07(16) yes
C107 . C106 . C110 . 108.16(15) yes
C106 . C107 . C108 . 110.27(15) yes
C106 . C107 . C125 . 119.18(16) yes
C108 . C107 . C125 . 127.45(16) yes
C107 . C108 . C109 . 100.82(14) yes
C107 . C108 . H1082 . 113.4 no
C109 . C108 . H1082 . 112.4 no
C107 . C108 . H1081 . 112.4 no
C109 . C108 . H1081 . 110.1 no
H1082 . C108 . H1081 . 107.7 no
C108 . C109 . C110 . 110.85(15) yes
C108 . C109 . C126 . 125.68(16) yes
C110 . C109 . C126 . 120.25(16) yes
C106 . C110 . C109 . 108.02(15) yes
C106 . C110 . C111 . 127.72(16) yes
C109 . C110 . C111 . 120.51(16) yes
C110 . C111 . C112 . 117.41(17) yes
C110 . C111 . H1111 . 121.7 no
C112 . C111 . H1111 . 120.5 no
C111 . C112 . C113 . 122.15(16) yes
C111 . C112 . H1121 . 119.2 no
C113 . C112 . H1121 . 118.5 no
C112 . C113 . C114 . 118.92(16) yes
C112 . C113 . C126 . 118.29(16) yes
C114 . C113 . C126 . 119.99(16) yes
C113 . C114 . C115 . 105.12(14) yes
C113 . C114 . H1142 . 111.9 no
C115 . C114 . H1142 . 109.0 no
C113 . C114 . H1141 . 109.9 no
C115 . C114 . H1141 . 111.7 no
H1142 . C114 . H1141 . 109.2 no
C114 . C115 . C116 . 119.11(16) yes
C114 . C115 . C127 . 122.57(16) yes
C116 . C115 . C127 . 117.74(17) yes
C115 . C116 . C117 . 121.18(18) yes
C115 . C116 . H1161 . 119.0 no
C117 . C116 . H1161 . 119.8 no
C116 . C117 . C118 . 119.89(17) yes
C116 . C117 . H1171 . 120.1 no
C118 . C117 . H1171 . 120.0 no
C117 . C118 . C119 . 121.43(17) yes
C117 . C118 . H1181 . 119.4 no
C119 . C118 . H1181 . 119.2 no
C118 . C119 . C120 . 119.20(16) yes
C118 . C119 . C127 . 117.63(17) yes
C120 . C119 . C127 . 122.81(16) yes
C119 . C120 . C121 . 123.03(15) yes
C119 . C120 . H1201 . 106.3 no
C121 . C120 . H1201 . 106.4 no
C119 . C120 . H1202 . 106.6 no
C121 . C120 . H1202 . 106.6 no
H1201 . C120 . H1202 . 107.0 no
C120 . C121 . C122 . 118.38(16) yes
C120 . C121 . C128 . 123.73(16) yes
C122 . C121 . C128 . 117.62(16) yes
C121 . C122 . C123 . 121.53(18) yes
C121 . C122 . H1221 . 119.1 no
C123 . C122 . H1221 . 119.4 no
C122 . C123 . C124 . 119.45(18) yes
C122 . C123 . H1231 . 119.9 no
C124 . C123 . H1231 . 120.7 no
C101 . C124 . C123 . 121.36(17) yes
C101 . C124 . H1241 . 117.6 no
C123 . C124 . H1241 . 121.0 no
C103 . C125 . C107 . 119.28(16) yes
C103 . C125 . O129 . 115.41(16) yes
C107 . C125 . O129 . 124.38(16) yes
C113 . C126 . C109 . 118.70(16) yes
C113 . C126 . O133 . 118.61(15) yes
C109 . C126 . O133 . 121.84(15) yes
C115 . C127 . C119 . 122.06(16) yes
C115 . C127 . O137 . 120.08(15) yes
C119 . C127 . O137 . 117.78(15) yes
C101 . C128 . C121 . 122.12(16) yes
C101 . C128 . O141 . 118.91(15) yes
C121 . C128 . O141 . 118.92(15) yes
C125 . O129 . C130 . 120.93(17) yes
C125 . O129 . C330 . 117.2(4) yes
O129 . C130 . C131 . 106.93(18) yes
O129 . C130 . H1302 . 107.4 no
C131 . C130 . H1302 . 110.0 no
O129 . C130 . H1301 . 109.8 no
C131 . C130 . H1301 . 110.7 no
H1302 . C130 . H1301 . 111.8 no
C130 . C131 . C132 . 113.6(2) yes
C130 . C131 . H1312 . 107.9 no
C132 . C131 . H1312 . 109.5 no
C130 . C131 . H1311 . 107.3 no
C132 . C131 . H1311 . 107.1 no
H1312 . C131 . H1311 . 111.4 no
C131 . C132 . H1323 . 110.0 no
C131 . C132 . H1322 . 110.2 no
H1323 . C132 . H1322 . 108.7 no
C131 . C132 . H1321 . 109.9 no
H1323 . C132 . H1321 . 109.3 no
H1322 . C132 . H1321 . 108.6 no
O129 . C330 . C331 . 107.8(5) yes
O129 . C330 . H3302 . 109.7 no
C331 . C330 . H3302 . 109.6 no
O129 . C330 . H3301 . 110.6 no
C331 . C330 . H3301 . 111.0 no
H3302 . C330 . H3301 . 108.3 no
C330 . C331 . C332 . 108.7(7) yes
C330 . C331 . H3311 . 110.1 no
C332 . C331 . H3311 . 109.6 no
C330 . C331 . H3312 . 109.6 no
C332 . C331 . H3312 . 109.9 no
H3311 . C331 . H3312 . 108.8 no
C331 . C332 . H3321 . 109.3 no
C331 . C332 . H3322 . 110.7 no
H3321 . C332 . H3322 . 108.8 no
C331 . C332 . H3323 . 109.9 no
H3321 . C332 . H3323 . 109.1 no
H3322 . C332 . H3323 . 109.0 no
C126 . O133 . C134 . 114.50(13) yes
O133 . C134 . C135 . 107.54(15) yes
O133 . C134 . H1342 . 109.2 no
C135 . C134 . H1342 . 111.0 no
O133 . C134 . H1341 . 109.7 no
C135 . C134 . H1341 . 110.4 no
H1342 . C134 . H1341 . 109.0 no
C134 . C135 . C136 . 112.67(16) yes
C134 . C135 . H1352 . 108.6 no
C136 . C135 . H1352 . 110.2 no
C134 . C135 . H1351 . 107.9 no
C136 . C135 . H1351 . 109.6 no
H1352 . C135 . H1351 . 107.7 no
C135 . C136 . H1361 . 109.5 no
C135 . C136 . H1363 . 111.1 no
H1361 . C136 . H1363 . 108.7 no
C135 . C136 . H1362 . 109.8 no
H1361 . C136 . H1362 . 108.6 no
H1363 . C136 . H1362 . 109.2 no
C127 . O137 . C138 . 114.93(13) yes
O137 . C138 . C139 . 108.77(16) yes
O137 . C138 . H1381 . 109.7 no
C139 . C138 . H1381 . 110.8 no
O137 . C138 . H1382 . 110.4 no
C139 . C138 . H1382 . 109.4 no
H1381 . C138 . H1382 . 107.7 no
C138 . C139 . C140 . 112.99(19) yes
C138 . C139 . H1392 . 106.2 no
C140 . C139 . H1392 . 110.3 no
C138 . C139 . H1391 . 111.1 no
C140 . C139 . H1391 . 110.7 no
H1392 . C139 . H1391 . 105.2 no
C139 . C140 . H1401 . 110.7 no
C139 . C140 . H1403 . 110.6 no
H1401 . C140 . H1403 . 109.4 no
C139 . C140 . H1402 . 109.0 no
H1401 . C140 . H1402 . 108.5 no
H1403 . C140 . H1402 . 108.5 no
C128 . O141 . C142 . 114.66(13) yes
O141 . C142 . C143 . 107.07(14) yes
O141 . C142 . H1421 . 110.2 no
C143 . C142 . H1421 . 110.9 no
O141 . C142 . H1422 . 108.9 no
C143 . C142 . H1422 . 110.9 no
H1421 . C142 . H1422 . 108.8 no
C142 . C143 . C144 . 112.72(16) yes
C142 . C143 . H1432 . 107.6 no
C144 . C143 . H1432 . 109.6 no
C142 . C143 . H1431 . 107.7 no
C144 . C143 . H1431 . 109.1 no
H1432 . C143 . H1431 . 110.0 no
C143 . C144 . H1443 . 112.0 no
C143 . C144 . H1442 . 109.7 no
H1443 . C144 . H1442 . 107.6 no
C143 . C144 . H1441 . 111.2 no
H1443 . C144 . H1441 . 108.6 no
H1442 . C144 . H1441 . 107.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C39 . H391 . O33 . 136 0.972 2.567 3.334(4) yes

_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) PART(1002, OCC) 
WEIGHT -1 PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) PART(2002, OCC) 
WEIGHT -1 PART(2002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  82,X'S) H   (  81,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) H   ( 302,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) H   ( 323,X'S) 
RIDE C   ( 230,X'S) H   (2302,X'S) H   (2301,X'S) 
RIDE C   ( 231,X'S) H   (2312,X'S) H   (2311,X'S) 
RIDE C   ( 232,X'S) H   (2321,X'S) H   (2323,X'S) H   (2322,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 363,X'S) H   ( 362,X'S) 
RIDE C   (  38,X'S) H   ( 381,X'S) H   ( 382,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 403,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 423,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1082,X'S) H   (1081,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1302,X'S) H   (1301,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   ( 132,X'S) H   (1323,X'S) H   (1322,X'S) H   (1321,X'S) 
RIDE C   ( 330,X'S) H   (3302,X'S) H   (3301,X'S) 
RIDE C   ( 331,X'S) H   (3311,X'S) H   (3312,X'S) 
RIDE C   ( 332,X'S) H   (3321,X'S) H   (3322,X'S) H   (3323,X'S) 
RIDE C   ( 134,X'S) H   (1342,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1352,X'S) H   (1351,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1363,X'S) H   (1362,X'S) 
RIDE C   ( 138,X'S) H   (1381,X'S) H   (1382,X'S) 
RIDE C   ( 139,X'S) H   (1392,X'S) H   (1391,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1403,X'S) H   (1402,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1432,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1443,X'S) H   (1442,X'S) H   (1441,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(230) 
DISTANCE 1.525000 , 0.005000 = C(230) TO C(231) 
DISTANCE 1.539000 , 0.005000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.001000 = C(30) TO O(29) 
U(IJ)'S  0.0, 0.001000 = C(31) TO O(29) 
U(IJ)'S  0.0, 0.001000 = C(32) TO O(29) 
U(IJ)'S  0.0, 0.001000 = C(230) TO O(29) 
U(IJ)'S  0.0, 0.001000 = C(231) TO O(29) 
U(IJ)'S  0.0, 0.001000 = C(232) TO O(29) 
DISTANCE 1.441000 , 0.005000 = O(129) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
DISTANCE 1.441000 , 0.005000 = O(129) TO C(330) 
DISTANCE 1.525000 , 0.005000 = C(330) TO C(331) 
DISTANCE 1.539000 , 0.005000 = C(331) TO C(332) 
ANGLE 109.000000 , 1.000000 = O(129) TO C(330) TO C(331) 
ANGLE 109.000000 , 1.000000 = C(330) TO C(331) TO C(332) 
U(IJ)'S  0.0, 0.001000 = C(130) TO O(129) 
U(IJ)'S  0.0, 0.001000 = C(131) TO O(129) 
U(IJ)'S  0.0, 0.001000 = C(132) TO O(129) 
U(IJ)'S  0.0, 0.001000 = C(330) TO O(129) 
U(IJ)'S  0.0, 0.001000 = C(331) TO O(129) 
U(IJ)'S  0.0, 0.001000 = C(332) TO O(129) 
END                                                                             
;
