# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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 
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data_255okt
_database_code_depnum_ccdc_archive 'CCDC 2208572'
loop_
_audit_author_name
_audit_author_address
'Marcin Malecki'
;University of Wroclaw 
Poland
;
_audit_update_record             
;
2022-11-17 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'6-cyclo-[2,6-diethynyl-4-isopropylphenyl pivalate]'
_chemical_formula_moiety         'C108 H108 O12, C8 H18'
_chemical_formula_sum            'C116 H126 O12'
_chemical_formula_weight         1712.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   18.277(2)
_cell_length_b                   14.732(2)
_cell_length_c                   39.413(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.235(10)
_cell_angle_gamma                90
_cell_volume                     10371(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0770
_cell_measurement_theta_min      3.8840
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77331
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_recrystallization_method 
'evaporation of solvent from mixture od DCM and isooctane'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2332
_diffrn_reflns_av_unetI/netI     0.2505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            97597
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.680
_diffrn_reflns_theta_min         2.294
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5300
_reflns_number_total             21303
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         21303
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.3711
_refine_ls_R_factor_gt           0.1547
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3642
_refine_ls_wR_factor_ref         0.4870
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1X) \\sim Ueq, Uanis(C4X) \\sim Ueq, Uanis(C2X) \\sim Ueq, Uanis(C3X)
\\sim Ueq, Uanis(C5X) \\sim Ueq, Uanis(C6X) \\sim Ueq, Uanis(C7X) \\sim Ueq,
Uanis(C8X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: H14M(0.5) H14N(0.5) H14O(0.5) H14P(0.5) H14Q(0.5) H14R(0.5)
4.a Everything fixed:
 H13M, H13N, H13O
4.b Ternary CH refined with riding coordinates:
 C16D(H16D), C16C(H16C), C16E(H16E), C16B(H16B), C15A(H15D), C16F(H16F),
 C4X(H4X)
4.c Secondary CH2 refined with riding coordinates:
 C3X(H3XA,H3XB)
4.d Me refined with riding coordinates:
 C1X(H1XA,H1XB,H1XC), C5X(H5XA,H5XB,H5XC), C6X(H6XA,H6XB,H6XC), C7X(H7XA,H7XB,
 H7XC), C8X(H8XA,H8XB,H8XC)
4.e Aromatic/amide H refined with riding coordinates:
 C8C(H8C), C10D(H10D), C10C(H10C), C8E(H8E), C8D(H8D), C8B(H8B), C10E(H10E),
 C10B(H10B), C10A(H10A), C8F(H8F), C8A(H8A), C10F(H10F)
4.f Disordered Me refined with riding coordinates:
 C14E(H14M,H14N,H14O,H14P,H14Q,H14R)
4.g Idealised Me refined as rotating group:
 C14C(H14A,H14B,H14C), C18C(H18A,H18B,H18C), C17E(H17A,H17B,H17C), C15C(H15A,
 H15B,H15C), C13C(H13A,H13B,H13C), C13B(H13D,H13E,H13F), C15B(H15E,H15F,H15G),
 C17C(H17D,H17E,H17F), C17D(H17G,H17H,H17I), C14B(H14D,H14E,H14F), C18F(H18D,
 H18E,H18F), C17A(H17J,H17K,H17L), C17B(H17M,H17N,H17O), C02X(H02A,H02B,H02C),
 C16A(H16A,H16G,H16H), C18B(H18G,H18H,H18I), C18E(H18J,H18K,H18L), C13F(H13G,
 H13H,H13I), C14A(H14G,H14H,H14I), C13A(H13J,H13K,H13L), C18D(H18M,H18N,H18O),
 C17F(H17P,H17Q,H17R), C14D(H14J,H14K,H14L), C15D(H15H,H15I,H15J), C13E(H13P,
 H13Q,H13R), C15E(H15K,H15L,H15M), C14F(H14S,H14T,H14U), C15F(H15N,H15O,H15P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1C O 0.6727(3) 0.2390(4) 0.86615(13) 0.0655(16) Uani 1 1 d . . . . .
O2B O 0.7084(3) 0.2978(5) 0.68880(13) 0.0690(17) Uani 1 1 d . . . . .
O1F O 0.1120(4) 0.3009(5) 0.59849(14) 0.0777(18) Uani 1 1 d . . . . .
O1D O 0.3465(3) 0.2737(5) 0.91305(14) 0.0739(18) Uani 1 1 d . . . . .
O2C O 0.7159(4) 0.1070(4) 0.89109(17) 0.0817(19) Uani 1 1 d . . . . .
O2E O 0.0806(4) 0.2635(5) 0.78540(16) 0.087(2) Uani 1 1 d . . . . .
O1A O 0.4239(4) 0.2758(7) 0.55547(19) 0.100(3) Uani 1 1 d . . . . .
O1B O 0.7816(4) 0.4185(5) 0.68942(17) 0.095(2) Uani 1 1 d . . . . .
O2F O 0.0439(4) 0.4175(5) 0.5715(2) 0.112(3) Uani 1 1 d . . . . .
C5C C 0.7921(5) 0.3106(6) 0.87493(19) 0.061(2) Uani 1 1 d . . . . .
C7C C 0.7236(5) 0.3082(6) 0.9213(2) 0.062(2) Uani 1 1 d . . . . .
C5D C 0.4041(5) 0.1956(6) 0.9647(2) 0.061(2) Uani 1 1 d . . . . .
C9C C 0.8412(6) 0.3859(6) 0.9307(2) 0.074(3) Uani 1 1 d . . . . .
C6C C 0.7311(5) 0.2836(6) 0.8876(2) 0.063(2) Uani 1 1 d . . . . .
C1D C 0.6551(6) 0.2810(6) 0.93279(19) 0.062(2) Uani 1 1 d . . . . .
C6B C 0.7674(5) 0.2411(7) 0.6856(2) 0.064(2) Uani 1 1 d . . . . .
C8C C 0.7795(5) 0.3574(6) 0.9418(2) 0.069(3) Uani 1 1 d . . . . .
H8C H 0.774921 0.372293 0.964736 0.082 Uiso 1 1 calc R . . . .
C3D C 0.5350(6) 0.2356(7) 0.9488(2) 0.066(3) Uani 1 1 d . . . . .
C7D C 0.2698(5) 0.2081(6) 0.9491(2) 0.068(3) Uani 1 1 d . . . . .
C6E C 0.0250(5) 0.3264(6) 0.7864(2) 0.066(3) Uani 1 1 d . . . . .
C10D C 0.3988(5) 0.1444(6) 0.99394(19) 0.067(3) Uani 1 1 d . . . . .
H10D H 0.442970 0.123909 1.009332 0.081 Uiso 1 1 calc R . . . .
C2C C 0.8067(5) 0.2526(6) 0.7768(2) 0.062(2) Uani 1 1 d . . . . .
O2A O 0.4042(4) 0.1364(6) 0.53342(19) 0.118(3) Uani 1 1 d . . . . .
C10C C 0.8478(5) 0.3621(6) 0.8962(2) 0.065(2) Uani 1 1 d . . . . .
H10C H 0.890193 0.381397 0.887747 0.078 Uiso 1 1 calc R . . . .
C8E C -0.0687(5) 0.4237(7) 0.7562(2) 0.067(3) Uani 1 1 d . . . . .
H8E H -0.096938 0.445536 0.734708 0.080 Uiso 1 1 calc R . . . .
C7E C -0.0172(5) 0.3571(7) 0.7553(2) 0.065(2) Uani 1 1 d . . . . .
C8D C 0.2642(5) 0.1566(7) 0.9777(2) 0.075(3) Uani 1 1 d . . . . .
H8D H 0.216026 0.143369 0.981971 0.090 Uiso 1 1 calc R . . . .
C5B C 0.7694(6) 0.2074(7) 0.6521(2) 0.069(3) Uani 1 1 d . . . . .
C6D C 0.3405(6) 0.2265(6) 0.9430(2) 0.067(3) Uani 1 1 d . . . . .
C2D C 0.5996(6) 0.2569(6) 0.94067(19) 0.060(2) Uani 1 1 d . . . . .
C7B C 0.8169(5) 0.2076(6) 0.7146(2) 0.062(2) Uani 1 1 d . . . . .
C5E C 0.0141(5) 0.3611(7) 0.8181(2) 0.068(3) Uani 1 1 d . . . . .
C11F C 0.0972(6) 0.3911(7) 0.5916(3) 0.070(3) Uani 1 1 d . . . . .
O1E O 0.0026(5) 0.1487(6) 0.7914(2) 0.133(3) Uani 1 1 d . . . . .
C1A C 0.1251(8) 0.2375(8) 0.5333(2) 0.083(3) Uani 1 1 d . . . . .
C11C C 0.6684(6) 0.1496(8) 0.8709(2) 0.072(3) Uani 1 1 d . . . . .
C9E C -0.0827(5) 0.4621(7) 0.7869(2) 0.066(2) Uani 1 1 d . . . . .
C3C C 0.8013(5) 0.2720(7) 0.8117(2) 0.076(3) Uani 1 1 d . . . . .
C4C C 0.7963(5) 0.2880(6) 0.8409(2) 0.063(2) Uani 1 1 d . . . . .
C3A C 0.2425(8) 0.2865(9) 0.5131(3) 0.091(4) Uani 1 1 d . . . . .
C8B C 0.8700(5) 0.1418(7) 0.7095(2) 0.074(3) Uani 1 1 d . . . . .
H8B H 0.905378 0.120283 0.729111 0.089 Uiso 1 1 calc R . . . .
C4D C 0.4750(7) 0.2144(6) 0.95692(19) 0.069(3) Uani 1 1 d . . . . .
C5F C -0.0030(6) 0.2199(7) 0.5959(2) 0.081(3) Uani 1 1 d . . . . .
C2A C 0.1790(8) 0.2599(8) 0.5234(2) 0.086(4) Uani 1 1 d . . . . .
C10E C -0.0386(5) 0.4279(7) 0.8172(2) 0.069(3) Uani 1 1 d . . . . .
H10E H -0.045372 0.452108 0.838659 0.083 Uiso 1 1 calc R . . . .
C6F C 0.0567(6) 0.2447(7) 0.5811(3) 0.079(3) Uani 1 1 d . . . . .
C1E C 0.2064(5) 0.2390(7) 0.9246(2) 0.078(3) Uani 1 1 d . . . . .
C11B C 0.7220(7) 0.3869(8) 0.6901(2) 0.071(3) Uani 1 1 d . . . . .
C1C C 0.8112(5) 0.2383(6) 0.7481(2) 0.063(2) Uani 1 1 d . . . . .
C9B C 0.8721(6) 0.1084(7) 0.6775(3) 0.077(3) Uani 1 1 d . . . . .
C9D C 0.3279(6) 0.1232(6) 1.0006(2) 0.072(3) Uani 1 1 d . . . . .
C10B C 0.8213(6) 0.1425(8) 0.6490(3) 0.082(3) Uani 1 1 d . . . . .
H10B H 0.822636 0.119888 0.626553 0.099 Uiso 1 1 calc R . . . .
C4E C 0.0624(5) 0.3274(7) 0.8490(3) 0.082(3) Uani 1 1 d . . . . .
C1F C -0.0086(5) 0.3245(7) 0.7218(3) 0.078(3) Uani 1 1 d . . . . .
C7F C 0.0597(7) 0.2103(7) 0.5474(2) 0.081(3) Uani 1 1 d . . . . .
C2E C 0.1565(6) 0.2679(7) 0.9025(3) 0.083(3) Uani 1 1 d . . . . .
C6A C 0.4348(8) 0.3078(8) 0.5239(2) 0.096(4) Uani 1 1 d . . . . .
C3B C 0.6709(6) 0.2622(8) 0.5974(3) 0.087(3) Uani 1 1 d . . . . .
C14C C 0.6080(5) 0.1185(7) 0.8101(2) 0.090(3) Uani 1 1 d . . . . .
H14A H 0.607186 0.183109 0.804078 0.135 Uiso 1 1 calc GR . . . .
H14B H 0.566557 0.087402 0.794618 0.135 Uiso 1 1 calc GR . . . .
H14C H 0.655611 0.091780 0.807523 0.135 Uiso 1 1 calc GR . . . .
C12C C 0.5997(6) 0.1081(7) 0.8475(2) 0.078(3) Uani 1 1 d . . . . .
C2F C -0.0049(6) 0.3039(7) 0.6927(3) 0.086(3) Uani 1 1 d . . . . .
C16D C 0.3234(6) 0.0660(8) 1.0327(3) 0.092(3) Uani 1 1 d . . . . .
H16D H 0.273161 0.039565 1.022504 0.111 Uiso 1 1 calc R . . . .
C4B C 0.7171(6) 0.2377(8) 0.6224(3) 0.083(3) Uani 1 1 d . . . . .
C16C C 0.9029(7) 0.4440(8) 0.9527(2) 0.091(3) Uani 1 1 d . . . . .
H16C H 0.891019 0.450078 0.976224 0.109 Uiso 1 1 calc R . . . .
C3F C -0.0022(7) 0.2747(7) 0.6600(3) 0.095(3) Uani 1 1 d . . . . .
C3E C 0.1031(6) 0.3005(7) 0.8741(3) 0.084(3) Uani 1 1 d . . . . .
C12F C 0.1599(6) 0.4496(9) 0.6103(2) 0.085(3) Uani 1 1 d . . . . .
C4A C 0.2985(9) 0.3062(9) 0.5045(3) 0.095(4) Uani 1 1 d . . . . .
C12D C 0.3621(7) 0.4086(9) 0.8815(3) 0.095(4) Uani 1 1 d . . . . .
C5A C 0.3697(7) 0.3278(8) 0.4979(3) 0.088(3) Uani 1 1 d . . . . .
C10A C 0.3824(8) 0.3665(8) 0.4667(2) 0.099(4) Uani 1 1 d . . . . .
H10A H 0.340804 0.379451 0.448438 0.119 Uiso 1 1 calc R . . . .
C7A C 0.5041(7) 0.3289(9) 0.5187(3) 0.096(4) Uani 1 1 d . . . . .
C4F C -0.0047(6) 0.2514(7) 0.6299(3) 0.095(3) Uani 1 1 d . . . . .
C8F C 0.0021(8) 0.1575(7) 0.5306(3) 0.091(4) Uani 1 1 d . . . . .
H8F H 0.003427 0.136152 0.507985 0.110 Uiso 1 1 calc R . . . .
C11A C 0.4095(7) 0.1900(13) 0.5574(3) 0.111(5) Uani 1 1 d . . . . .
C16E C -0.1416(6) 0.5318(8) 0.7865(3) 0.087(3) Uani 1 1 d . . . . .
H16E H -0.177419 0.524979 0.763606 0.104 Uiso 1 1 calc R . . . .
C12A C 0.3959(7) 0.1579(11) 0.5934(3) 0.108(4) Uani 1 1 d . . . . .
C11E C 0.0633(8) 0.1745(9) 0.7901(3) 0.102(4) Uani 1 1 d . . . . .
C2B C 0.6146(6) 0.2887(8) 0.5708(3) 0.094(4) Uani 1 1 d . . . . .
C18C C 0.9796(6) 0.3972(8) 0.9576(2) 0.097(4) Uani 1 1 d . . . . .
H18A H 0.978952 0.340983 0.970822 0.146 Uiso 1 1 calc GR . . . .
H18B H 1.018434 0.437771 0.970263 0.146 Uiso 1 1 calc GR . . . .
H18C H 0.990205 0.383019 0.934836 0.146 Uiso 1 1 calc GR . . . .
C12B C 0.6516(6) 0.4406(9) 0.6927(3) 0.091(3) Uani 1 1 d . . . . .
C9A C 0.4561(8) 0.3865(9) 0.4621(3) 0.106(4) Uani 1 1 d . . . . .
C8A C 0.5129(7) 0.3675(9) 0.4879(3) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.562156 0.381028 0.485222 0.133 Uiso 1 1 calc R . . . .
C17E C -0.1067(6) 0.6228(8) 0.7858(3) 0.105(4) Uani 1 1 d . . . . .
H17A H -0.066799 0.630314 0.806551 0.157 Uiso 1 1 calc GR . . . .
H17B H -0.144675 0.669921 0.785335 0.157 Uiso 1 1 calc GR . . . .
H17C H -0.085477 0.627984 0.765013 0.157 Uiso 1 1 calc GR . . . .
O2D O 0.3612(7) 0.4022(6) 0.9427(2) 0.183(5) Uani 1 1 d . . . . .
C16B C 0.9245(7) 0.0349(9) 0.6714(3) 0.107(4) Uani 1 1 d . . . . .
H16B H 0.939779 0.051227 0.649322 0.129 Uiso 1 1 calc R . . . .
C11D C 0.3554(6) 0.3630(9) 0.9159(3) 0.096(4) Uani 1 1 d . . . . .
C1B C 0.5663(6) 0.3046(9) 0.5475(3) 0.099(4) Uani 1 1 d . . . . .
C9F C -0.0561(9) 0.1343(8) 0.5443(3) 0.116(5) Uani 1 1 d . . . . .
C10F C -0.0586(7) 0.1676(8) 0.5786(3) 0.109(4) Uani 1 1 d . . . . .
H10F H -0.099664 0.152441 0.588811 0.131 Uiso 1 1 calc R . . . .
C15C C 0.5286(6) 0.1649(8) 0.8512(3) 0.101(4) Uani 1 1 d . . . . .
H15A H 0.524256 0.165544 0.875522 0.151 Uiso 1 1 calc GR . . . .
H15B H 0.483696 0.137320 0.836902 0.151 Uiso 1 1 calc GR . . . .
H15C H 0.533787 0.227295 0.843334 0.151 Uiso 1 1 calc GR . . . .
C15A C 0.4610(7) 0.4302(9) 0.4274(3) 0.109(4) Uani 1 1 d . . . . .
H15D H 0.422439 0.479021 0.421376 0.131 Uiso 1 1 calc R . . . .
C13C C 0.5903(6) 0.0083(8) 0.8559(3) 0.110(4) Uani 1 1 d . . . . .
H13A H 0.637388 -0.023924 0.856418 0.166 Uiso 1 1 calc GR . . . .
H13B H 0.550547 -0.018457 0.838101 0.166 Uiso 1 1 calc GR . . . .
H13C H 0.576879 0.003252 0.878642 0.166 Uiso 1 1 calc GR . . . .
C13B C 0.6304(7) 0.4200(9) 0.7277(3) 0.131(5) Uani 1 1 d . . . . .
H13D H 0.587276 0.457299 0.729966 0.197 Uiso 1 1 calc GR . . . .
H13E H 0.672861 0.434037 0.746667 0.197 Uiso 1 1 calc GR . . . .
H13F H 0.617428 0.355667 0.728590 0.197 Uiso 1 1 calc GR . . . .
C15B C 0.5865(6) 0.4084(9) 0.6638(3) 0.134(5) Uani 1 1 d . . . . .
H15E H 0.572149 0.346618 0.668865 0.201 Uiso 1 1 calc GR . . . .
H15F H 0.602325 0.408921 0.641510 0.201 Uiso 1 1 calc GR . . . .
H15G H 0.543654 0.449163 0.662492 0.201 Uiso 1 1 calc GR . . . .
C17C C 0.9035(7) 0.5371(8) 0.9382(3) 0.118(4) Uani 1 1 d . . . . .
H17D H 0.930304 0.536600 0.919120 0.176 Uiso 1 1 calc GR . . . .
H17E H 0.928585 0.578614 0.956387 0.176 Uiso 1 1 calc GR . . . .
H17F H 0.851867 0.557465 0.929420 0.176 Uiso 1 1 calc GR . . . .
C17D C 0.3629(7) -0.0194(8) 1.0345(3) 0.122(4) Uani 1 1 d . . . . .
H17G H 0.363650 -0.040131 1.010961 0.182 Uiso 1 1 calc GR . . . .
H17H H 0.337428 -0.064660 1.046112 0.182 Uiso 1 1 calc GR . . . .
H17I H 0.414333 -0.011308 1.047644 0.182 Uiso 1 1 calc GR . . . .
C16F C -0.1205(12) 0.0727(14) 0.5251(3) 0.161(8) Uani 1 1 d . . . . .
H16F H -0.116925 0.077368 0.500211 0.193 Uiso 1 1 calc R . . . .
C14B C 0.6681(7) 0.5413(8) 0.6883(3) 0.129(4) Uani 1 1 d . . . . .
H14D H 0.621020 0.575568 0.683942 0.194 Uiso 1 1 calc GR . . . .
H14E H 0.692597 0.548891 0.668682 0.194 Uiso 1 1 calc GR . . . .
H14F H 0.701050 0.563968 0.709541 0.194 Uiso 1 1 calc GR . . . .
C18F C -0.1957(11) 0.1045(11) 0.5251(5) 0.196(9) Uani 1 1 d . . . . .
H18D H -0.206173 0.096440 0.548329 0.294 Uiso 1 1 calc GR . . . .
H18E H -0.231912 0.069576 0.508225 0.294 Uiso 1 1 calc GR . . . .
H18F H -0.199758 0.168971 0.518872 0.294 Uiso 1 1 calc GR . . . .
C17A C 0.4476(8) 0.3572(9) 0.3995(3) 0.135(5) Uani 1 1 d . . . . .
H17J H 0.480699 0.305477 0.407149 0.203 Uiso 1 1 calc GR . . . .
H17K H 0.458034 0.381835 0.377930 0.203 Uiso 1 1 calc GR . . . .
H17L H 0.395305 0.337157 0.395465 0.203 Uiso 1 1 calc GR . . . .
C17B C 0.8864(8) -0.0554(9) 0.6649(4) 0.171(7) Uani 1 1 d . . . . .
H17M H 0.920147 -0.098856 0.657233 0.257 Uiso 1 1 calc GR . . . .
H17N H 0.840702 -0.049088 0.646899 0.257 Uiso 1 1 calc GR . . . .
H17O H 0.873539 -0.077409 0.686391 0.257 Uiso 1 1 calc GR . . . .
C02X C 0.4669(8) 0.1864(13) 0.6191(3) 0.180(8) Uani 1 1 d . . . . .
H02A H 0.509581 0.151677 0.614581 0.270 Uiso 1 1 calc GR . . . .
H02B H 0.460996 0.174436 0.642844 0.270 Uiso 1 1 calc GR . . . .
H02C H 0.475810 0.251343 0.616421 0.270 Uiso 1 1 calc GR . . . .
C16A C 0.5428(8) 0.4713(10) 0.4287(4) 0.164(6) Uani 1 1 d . . . . .
H16A H 0.558601 0.506996 0.449962 0.246 Uiso 1 1 calc GR . . . .
H16G H 0.541500 0.510448 0.408445 0.246 Uiso 1 1 calc GR . . . .
H16H H 0.578414 0.421675 0.428436 0.246 Uiso 1 1 calc GR . . . .
C18B C 0.9888(9) 0.0276(9) 0.6956(4) 0.153(6) Uani 1 1 d . . . . .
H18G H 0.980030 -0.009128 0.715044 0.230 Uiso 1 1 calc GR . . . .
H18H H 1.005895 0.088240 0.703921 0.230 Uiso 1 1 calc GR . . . .
H18I H 1.027043 -0.001489 0.685216 0.230 Uiso 1 1 calc GR . . . .
C18E C -0.1861(8) 0.5198(9) 0.8130(4) 0.170(7) Uani 1 1 d . . . . .
H18J H -0.170849 0.463688 0.825920 0.255 Uiso 1 1 calc GR . . . .
H18K H -0.239299 0.516073 0.801786 0.255 Uiso 1 1 calc GR . . . .
H18L H -0.177989 0.571507 0.828962 0.255 Uiso 1 1 calc GR . . . .
C13F C 0.2135(8) 0.4671(10) 0.5867(3) 0.146(5) Uani 1 1 d . . . . .
H13G H 0.240504 0.411056 0.583963 0.219 Uiso 1 1 calc GR . . . .
H13H H 0.249287 0.514189 0.596941 0.219 Uiso 1 1 calc GR . . . .
H13I H 0.185419 0.487388 0.564008 0.219 Uiso 1 1 calc GR . . . .
C14A C 0.3293(7) 0.2078(12) 0.6020(3) 0.163(7) Uani 1 1 d . . . . .
H14G H 0.336172 0.273367 0.599837 0.244 Uiso 1 1 calc GR . . . .
H14H H 0.325453 0.193464 0.625859 0.244 Uiso 1 1 calc GR . . . .
H14I H 0.283369 0.188770 0.585920 0.244 Uiso 1 1 calc GR . . . .
C13A C 0.3840(11) 0.0562(14) 0.5932(3) 0.192(8) Uani 1 1 d . . . . .
H13J H 0.342741 0.039765 0.573966 0.288 Uiso 1 1 calc GR . . . .
H13K H 0.371684 0.037480 0.615228 0.288 Uiso 1 1 calc GR . . . .
H13L H 0.429838 0.025374 0.590387 0.288 Uiso 1 1 calc GR . . . .
C18D C 0.2998(12) 0.1138(12) 1.0567(4) 0.267(14) Uani 1 1 d . . . . .
H18M H 0.281828 0.072521 1.072648 0.401 Uiso 1 1 calc GR . . . .
H18N H 0.258917 0.153800 1.045539 0.401 Uiso 1 1 calc GR . . . .
H18O H 0.341191 0.150380 1.069651 0.401 Uiso 1 1 calc GR . . . .
C17F C -0.1094(10) -0.0202(12) 0.5327(6) 0.215(10) Uani 1 1 d . . . . .
H17P H -0.064391 -0.028218 0.550955 0.323 Uiso 1 1 calc GR . . . .
H17Q H -0.103355 -0.052612 0.511718 0.323 Uiso 1 1 calc GR . . . .
H17R H -0.152891 -0.044532 0.540549 0.323 Uiso 1 1 calc GR . . . .
C13D C 0.2922(11) 0.3927(15) 0.8564(4) 0.237(12) Uani 1 1 d . . . . .
H13M H 0.255950 0.439650 0.859060 0.355 Uiso 1 1 d . . . . .
H13N H 0.272650 0.332930 0.860490 0.355 Uiso 1 1 d . . . . .
H13O H 0.301810 0.395360 0.832870 0.355 Uiso 1 1 d . . . . .
C14D C 0.4154(13) 0.3558(15) 0.8665(5) 0.291(15) Uani 1 1 d . . . . .
H14J H 0.399225 0.354990 0.841185 0.436 Uiso 1 1 calc GR . . . .
H14K H 0.417469 0.293484 0.875410 0.436 Uiso 1 1 calc GR . . . .
H14L H 0.465149 0.383482 0.873016 0.436 Uiso 1 1 calc GR . . . .
C15D C 0.3760(11) 0.5057(11) 0.8858(3) 0.209(10) Uani 1 1 d . . . . .
H15H H 0.404618 0.526561 0.868914 0.314 Uiso 1 1 calc GR . . . .
H15I H 0.404668 0.517587 0.909384 0.314 Uiso 1 1 calc GR . . . .
H15J H 0.328195 0.538118 0.882153 0.314 Uiso 1 1 calc GR . . . .
C13E C 0.1542(13) 0.106(2) 0.7598(7) 0.37(2) Uani 1 1 d . . . . .
H13P H 0.186369 0.052526 0.759737 0.550 Uiso 1 1 calc GR . . . .
H13Q H 0.182040 0.160760 0.756463 0.550 Uiso 1 1 calc GR . . . .
H13R H 0.109956 0.100405 0.740861 0.550 Uiso 1 1 calc GR . . . .
C14E C 0.1116(10) 0.0216(15) 0.8077(10) 0.42(3) Uani 1 1 d . . . . .
H14M H 0.155674 -0.017837 0.810541 0.630 Uiso 0.5 1 calc R . P . .
H14N H 0.097348 0.028959 0.830187 0.630 Uiso 0.5 1 calc R . P . .
H14O H 0.070037 -0.005763 0.791074 0.630 Uiso 0.5 1 calc R . P . .
H14P H 0.059698 0.021410 0.810661 0.630 Uiso 0.5 1 calc R . P . .
H14Q H 0.118025 -0.025386 0.791015 0.630 Uiso 0.5 1 calc R . P . .
H14R H 0.145336 0.009335 0.830128 0.630 Uiso 0.5 1 calc R . P . .
C15E C 0.1996(7) 0.1578(10) 0.8169(4) 0.157(6) Uani 1 1 d . . . . .
H15K H 0.241005 0.114190 0.821720 0.236 Uiso 1 1 calc GR . . . .
H15L H 0.188378 0.178827 0.838822 0.236 Uiso 1 1 calc GR . . . .
H15M H 0.213763 0.209667 0.804122 0.236 Uiso 1 1 calc GR . . . .
C14F C 0.1988(9) 0.4101(10) 0.6449(3) 0.182(7) Uani 1 1 d . . . . .
H14S H 0.225658 0.354802 0.640984 0.273 Uiso 1 1 calc GR . . . .
H14T H 0.161526 0.395453 0.658621 0.273 Uiso 1 1 calc GR . . . .
H14U H 0.234418 0.454539 0.657436 0.273 Uiso 1 1 calc GR . . . .
C15F C 0.1303(7) 0.5407(9) 0.6160(4) 0.147(5) Uani 1 1 d . . . . .
H15N H 0.098247 0.562353 0.594357 0.220 Uiso 1 1 calc GR . . . .
H15O H 0.172093 0.582962 0.623279 0.220 Uiso 1 1 calc GR . . . .
H15P H 0.101032 0.537031 0.634096 0.220 Uiso 1 1 calc GR . . . .
C12E C 0.1295(8) 0.1114(11) 0.7948(6) 0.167(7) Uani 1 1 d . . . . .
C1X C 0.293(2) 0.266(2) 0.7163(9) 0.401(19) Uani 1 1 d . U . . .
H1XA H 0.256540 0.248933 0.729885 0.601 Uiso 1 1 calc R . . . .
H1XB H 0.287555 0.330828 0.710259 0.601 Uiso 1 1 calc R . . . .
H1XC H 0.285650 0.229983 0.695004 0.601 Uiso 1 1 calc R . . . .
C4X C 0.3365(12) 0.0653(16) 0.7318(6) 0.205(8) Uani 1 1 d . U . . .
H4X H 0.281679 0.079091 0.726123 0.246 Uiso 1 1 calc R . . . .
C2X C 0.3809(17) 0.248(2) 0.7401(8) 0.252(11) Uani 1 1 d . U . . .
C3X C 0.3807(15) 0.140(2) 0.7494(6) 0.281(12) Uani 1 1 d . U . . .
H3XA H 0.433252 0.120616 0.751271 0.338 Uiso 1 1 calc R . . . .
H3XB H 0.372042 0.138271 0.773343 0.338 Uiso 1 1 calc R . . . .
C5X C 0.3651(9) 0.0430(12) 0.7016(4) 0.190(7) Uani 1 1 d . U . . .
H5XA H 0.336138 -0.007430 0.689192 0.285 Uiso 1 1 calc R . . . .
H5XB H 0.360792 0.096016 0.686253 0.285 Uiso 1 1 calc R . . . .
H5XC H 0.417787 0.025239 0.708636 0.285 Uiso 1 1 calc R . . . .
C6X C 0.4159(18) 0.274(2) 0.7175(9) 0.362(19) Uani 1 1 d . U . . .
H6XA H 0.409676 0.230161 0.698571 0.543 Uiso 1 1 calc R . . . .
H6XB H 0.395884 0.333332 0.708282 0.543 Uiso 1 1 calc R . . . .
H6XC H 0.469157 0.280813 0.728157 0.543 Uiso 1 1 calc R . . . .
C7X C 0.3774(18) 0.295(2) 0.7712(9) 0.369(18) Uani 1 1 d . U . . .
H7XA H 0.346941 0.260155 0.784258 0.554 Uiso 1 1 calc R . . . .
H7XB H 0.428103 0.302216 0.785258 0.554 Uiso 1 1 calc R . . . .
H7XC H 0.354829 0.354734 0.765383 0.554 Uiso 1 1 calc R . . . .
C8X C 0.3578(11) -0.0002(15) 0.7622(5) 0.236(9) Uani 1 1 d . U . . .
H8XA H 0.335839 0.020573 0.781467 0.354 Uiso 1 1 calc R . . . .
H8XB H 0.338801 -0.060908 0.754939 0.354 Uiso 1 1 calc R . . . .
H8XC H 0.412409 -0.002366 0.769729 0.354 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1C C6C 1.379(10) . ?
O1C C11C 1.336(11) . ?
O2B C6B 1.392(10) . ?
O2B C11B 1.335(11) . ?
O1F C11F 1.371(11) . ?
O1F C6F 1.372(11) . ?
O1D C6D 1.395(9) . ?
O1D C11D 1.327(13) . ?
O2C C11C 1.220(10) . ?
O2E C6E 1.382(10) . ?
O2E C11E 1.370(13) . ?
O1A C6A 1.384(12) . ?
O1A C11A 1.297(16) . ?
O1B C11B 1.190(10) . ?
O2F C11F 1.183(11) . ?
C5C C6C 1.374(11) . ?
C5C C10C 1.398(11) . ?
C5C C4C 1.401(11) . ?
C7C C6C 1.409(11) . ?
C7C C1D 1.475(13) . ?
C7C C8C 1.369(11) . ?
C5D C10D 1.397(11) . ?
C5D C6D 1.366(11) . ?
C5D C4D 1.422(13) . ?
C9C C8C 1.360(11) . ?
C9C C10C 1.435(11) . ?
C9C C16C 1.530(12) . ?
C1D C2D 1.177(12) . ?
C6B C5B 1.419(11) . ?
C6B C7B 1.390(11) . ?
C8C H8C 0.9500 . ?
C3D C2D 1.325(13) . ?
C3D C4D 1.245(13) . ?
C7D C8D 1.381(11) . ?
C7D C6D 1.391(12) . ?
C7D C1E 1.417(12) . ?
C6E C7E 1.382(11) . ?
C6E C5E 1.400(12) . ?
C10D H10D 0.9500 . ?
C10D C9D 1.410(12) . ?
C2C C3C 1.425(12) . ?
C2C C1C 1.171(10) . ?
O2A C11A 1.220(14) . ?
C10C H10C 0.9500 . ?
C8E H8E 0.9500 . ?
C8E C7E 1.365(11) . ?
C8E C9E 1.407(11) . ?
C7E C1F 1.442(13) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.402(12) . ?
C5B C10B 1.370(13) . ?
C5B C4B 1.419(14) . ?
C7B C8B 1.415(12) . ?
C7B C1C 1.420(12) . ?
C5E C10E 1.372(12) . ?
C5E C4E 1.434(13) . ?
C11F C12F 1.496(14) . ?
O1E C11E 1.184(12) . ?
C1A C2A 1.182(15) . ?
C1A C7F 1.474(16) . ?
C11C C12C 1.519(13) . ?
C9E C10E 1.386(11) . ?
C9E C16E 1.486(12) . ?
C3C C4C 1.198(11) . ?
C3A C2A 1.366(18) . ?
C3A C4A 1.181(16) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.365(12) . ?
C5F C6F 1.391(13) . ?
C5F C4F 1.425(14) . ?
C5F C10F 1.341(13) . ?
C10E H10E 0.9500 . ?
C6F C7F 1.436(13) . ?
C1E C2E 1.198(12) . ?
C11B C12B 1.531(14) . ?
C9B C10B 1.390(13) . ?
C9B C16B 1.497(14) . ?
C9D C16D 1.540(12) . ?
C10B H10B 0.9500 . ?
C4E C3E 1.173(12) . ?
C1F C2F 1.204(12) . ?
C7F C8F 1.362(14) . ?
C2E C3E 1.406(14) . ?
C6A C5A 1.428(14) . ?
C6A C7A 1.361(14) . ?
C3B C4B 1.209(13) . ?
C3B C2B 1.360(15) . ?
C14C H14A 0.9800 . ?
C14C H14B 0.9800 . ?
C14C H14C 0.9800 . ?
C14C C12C 1.523(11) . ?
C12C C15C 1.577(13) . ?
C12C C13C 1.524(14) . ?
C2F C3F 1.367(14) . ?
C16D H16D 1.0000 . ?
C16D C17D 1.445(14) . ?
C16D C18D 1.320(15) . ?
C16C H16C 1.0000 . ?
C16C C18C 1.536(14) . ?
C16C C17C 1.487(14) . ?
C3F C4F 1.228(13) . ?
C12F C13F 1.507(14) . ?
C12F C14F 1.513(14) . ?
C12F C15F 1.482(15) . ?
C4A C5A 1.415(17) . ?
C12D C11D 1.543(13) . ?
C12D C13D 1.458(16) . ?
C12D C14D 1.465(19) . ?
C12D C15D 1.455(16) . ?
C5A C10A 1.417(14) . ?
C10A H10A 0.9500 . ?
C10A C9A 1.428(15) . ?
C7A C8A 1.379(15) . ?
C7A C1B 1.469(14) . ?
C8F H8F 0.9500 . ?
C8F C9F 1.335(15) . ?
C11A C12A 1.564(16) . ?
C16E H16E 1.0000 . ?
C16E C17E 1.488(14) . ?
C16E C18E 1.464(13) . ?
C12A C02X 1.527(17) . ?
C12A C14A 1.520(15) . ?
C12A C13A 1.515(19) . ?
C11E C12E 1.507(17) . ?
C2B C1B 1.155(13) . ?
C18C H18A 0.9800 . ?
C18C H18B 0.9800 . ?
C18C H18C 0.9800 . ?
C12B C13B 1.538(14) . ?
C12B C15B 1.539(13) . ?
C12B C14B 1.531(15) . ?
C9A C8A 1.322(14) . ?
C9A C15A 1.532(15) . ?
C8A H8A 0.9500 . ?
C17E H17A 0.9800 . ?
C17E H17B 0.9800 . ?
C17E H17C 0.9800 . ?
O2D C11D 1.188(12) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.498(15) . ?
C16B C18B 1.350(15) . ?
C9F C10F 1.449(14) . ?
C9F C16F 1.549(18) . ?
C10F H10F 0.9500 . ?
C15C H15A 0.9800 . ?
C15C H15B 0.9800 . ?
C15C H15C 0.9800 . ?
C15A H15D 1.0000 . ?
C15A C17A 1.519(15) . ?
C15A C16A 1.605(16) . ?
C13C H13A 0.9800 . ?
C13C H13B 0.9800 . ?
C13C H13C 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C15B H15G 0.9800 . ?
C17C H17D 0.9800 . ?
C17C H17E 0.9800 . ?
C17C H17F 0.9800 . ?
C17D H17G 0.9800 . ?
C17D H17H 0.9800 . ?
C17D H17I 0.9800 . ?
C16F H16F 1.0000 . ?
C16F C18F 1.45(2) . ?
C16F C17F 1.41(2) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C18F H18D 0.9800 . ?
C18F H18E 0.9800 . ?
C18F H18F 0.9800 . ?
C17A H17J 0.9800 . ?
C17A H17K 0.9800 . ?
C17A H17L 0.9800 . ?
C17B H17M 0.9800 . ?
C17B H17N 0.9800 . ?
C17B H17O 0.9800 . ?
C02X H02A 0.9800 . ?
C02X H02B 0.9800 . ?
C02X H02C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16G 0.9800 . ?
C16A H16H 0.9800 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C18E H18J 0.9800 . ?
C18E H18K 0.9800 . ?
C18E H18L 0.9800 . ?
C13F H13G 0.9800 . ?
C13F H13H 0.9800 . ?
C13F H13I 0.9800 . ?
C14A H14G 0.9800 . ?
C14A H14H 0.9800 . ?
C14A H14I 0.9800 . ?
C13A H13J 0.9800 . ?
C13A H13K 0.9800 . ?
C13A H13L 0.9800 . ?
C18D H18M 0.9800 . ?
C18D H18N 0.9800 . ?
C18D H18O 0.9800 . ?
C17F H17P 0.9800 . ?
C17F H17Q 0.9800 . ?
C17F H17R 0.9800 . ?
C13D H13M 0.9789 . ?
C13D H13N 0.9767 . ?
C13D H13O 0.9801 . ?
C14D H14J 0.9800 . ?
C14D H14K 0.9800 . ?
C14D H14L 0.9800 . ?
C15D H15H 0.9800 . ?
C15D H15I 0.9800 . ?
C15D H15J 0.9800 . ?
C13E H13P 0.9800 . ?
C13E H13Q 0.9800 . ?
C13E H13R 0.9800 . ?
C13E C12E 1.54(3) . ?
C14E H14M 0.9800 . ?
C14E H14N 0.9800 . ?
C14E H14O 0.9800 . ?
C14E H14P 0.9800 . ?
C14E H14Q 0.9800 . ?
C14E H14R 0.9800 . ?
C14E C12E 1.48(2) . ?
C15E H15K 0.9800 . ?
C15E H15L 0.9800 . ?
C15E H15M 0.9800 . ?
C15E C12E 1.548(18) . ?
C14F H14S 0.9800 . ?
C14F H14T 0.9800 . ?
C14F H14U 0.9800 . ?
C15F H15N 0.9800 . ?
C15F H15O 0.9800 . ?
C15F H15P 0.9800 . ?
C1X H1XA 0.9800 . ?
C1X H1XB 0.9800 . ?
C1X H1XC 0.9800 . ?
C1X C2X 1.69(4) . ?
C4X H4X 1.0000 . ?
C4X C3X 1.45(3) . ?
C4X C5X 1.44(2) . ?
C4X C8X 1.52(2) . ?
C2X C3X 1.63(3) . ?
C2X C6X 1.26(3) . ?
C2X C7X 1.42(3) . ?
C3X H3XA 0.9900 . ?
C3X H3XB 0.9900 . ?
C5X H5XA 0.9800 . ?
C5X H5XB 0.9800 . ?
C5X H5XC 0.9800 . ?
C6X H6XA 0.9800 . ?
C6X H6XB 0.9800 . ?
C6X H6XC 0.9800 . ?
C7X H7XA 0.9800 . ?
C7X H7XB 0.9800 . ?
C7X H7XC 0.9800 . ?
C8X H8XA 0.9800 . ?
C8X H8XB 0.9800 . ?
C8X H8XC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11C O1C C6C 116.4(7) . . ?
C11B O2B C6B 116.9(8) . . ?
C11F O1F C6F 113.1(8) . . ?
C11D O1D C6D 116.8(8) . . ?
C11E O2E C6E 116.4(8) . . ?
C11A O1A C6A 117.1(9) . . ?
C6C C5C C10C 118.9(8) . . ?
C6C C5C C4C 119.6(8) . . ?
C10C C5C C4C 121.5(8) . . ?
C6C C7C C1D 118.5(8) . . ?
C8C C7C C6C 119.0(9) . . ?
C8C C7C C1D 122.5(8) . . ?
C10D C5D C4D 120.6(8) . . ?
C6D C5D C10D 119.9(9) . . ?
C6D C5D C4D 119.5(8) . . ?
C8C C9C C10C 118.1(8) . . ?
C8C C9C C16C 123.6(8) . . ?
C10C C9C C16C 118.3(9) . . ?
O1C C6C C7C 118.9(8) . . ?
C5C C6C O1C 119.7(7) . . ?
C5C C6C C7C 121.1(8) . . ?
C2D C1D C7C 176.9(9) . . ?
O2B C6B C5B 118.0(8) . . ?
C7B C6B O2B 121.3(8) . . ?
C7B C6B C5B 120.1(10) . . ?
C7C C8C H8C 118.7 . . ?
C9C C8C C7C 122.6(8) . . ?
C9C C8C H8C 118.7 . . ?
C4D C3D C2D 178.9(11) . . ?
C8D C7D C6D 118.7(8) . . ?
C8D C7D C1E 122.8(9) . . ?
C6D C7D C1E 118.4(8) . . ?
O2E C6E C7E 118.0(8) . . ?
O2E C6E C5E 121.1(8) . . ?
C7E C6E C5E 120.9(9) . . ?
C5D C10D H10D 120.1 . . ?
C5D C10D C9D 119.9(8) . . ?
C9D C10D H10D 120.1 . . ?
C1C C2C C3C 178.8(10) . . ?
C5C C10C C9C 120.4(8) . . ?
C5C C10C H10C 119.8 . . ?
C9C C10C H10C 119.8 . . ?
C7E C8E H8E 117.8 . . ?
C7E C8E C9E 124.4(8) . . ?
C9E C8E H8E 117.8 . . ?
C6E C7E C1F 123.7(9) . . ?
C8E C7E C6E 118.0(8) . . ?
C8E C7E C1F 118.3(8) . . ?
C7D C8D H8D 119.3 . . ?
C7D C8D C9D 121.4(9) . . ?
C9D C8D H8D 119.3 . . ?
C10B C5B C6B 118.8(10) . . ?
C10B C5B C4B 120.3(9) . . ?
C4B C5B C6B 120.8(10) . . ?
C5D C6D O1D 119.2(9) . . ?
C5D C6D C7D 121.7(8) . . ?
C7D C6D O1D 119.0(8) . . ?
C1D C2D C3D 175.8(11) . . ?
C6B C7B C8B 118.2(8) . . ?
C6B C7B C1C 119.3(9) . . ?
C8B C7B C1C 122.5(8) . . ?
C6E C5E C4E 116.9(9) . . ?
C10E C5E C6E 118.1(8) . . ?
C10E C5E C4E 124.9(9) . . ?
O1F C11F C12F 111.2(10) . . ?
O2F C11F O1F 123.4(10) . . ?
O2F C11F C12F 125.2(10) . . ?
C2A C1A C7F 177.4(11) . . ?
O1C C11C C12C 112.2(9) . . ?
O2C C11C O1C 123.0(9) . . ?
O2C C11C C12C 124.8(11) . . ?
C8E C9E C16E 122.1(8) . . ?
C10E C9E C8E 114.6(9) . . ?
C10E C9E C16E 123.3(9) . . ?
C4C C3C C2C 179.5(11) . . ?
C3C C4C C5C 177.3(10) . . ?
C4A C3A C2A 177.4(15) . . ?
C7B C8B H8B 118.9 . . ?
C9B C8B C7B 122.2(9) . . ?
C9B C8B H8B 118.9 . . ?
C3D C4D C5D 175.9(10) . . ?
C6F C5F C4F 118.9(10) . . ?
C10F C5F C6F 121.1(10) . . ?
C10F C5F C4F 120.0(11) . . ?
C1A C2A C3A 178.0(11) . . ?
C5E C10E C9E 124.0(8) . . ?
C5E C10E H10E 118.0 . . ?
C9E C10E H10E 118.0 . . ?
O1F C6F C5F 120.7(9) . . ?
O1F C6F C7F 120.5(10) . . ?
C5F C6F C7F 118.8(11) . . ?
C2E C1E C7D 175.1(11) . . ?
O2B C11B C12B 111.0(10) . . ?
O1B C11B O2B 123.2(10) . . ?
O1B C11B C12B 125.8(11) . . ?
C2C C1C C7B 171.8(10) . . ?
C8B C9B C10B 118.2(9) . . ?
C8B C9B C16B 123.6(11) . . ?
C10B C9B C16B 118.2(10) . . ?
C10D C9D C16D 119.0(9) . . ?
C8D C9D C10D 118.4(8) . . ?
C8D C9D C16D 122.6(9) . . ?
C5B C10B C9B 122.5(9) . . ?
C5B C10B H10B 118.8 . . ?
C9B C10B H10B 118.8 . . ?
C3E C4E C5E 178.5(10) . . ?
C2F C1F C7E 174.3(11) . . ?
C6F C7F C1A 116.4(10) . . ?
C8F C7F C1A 125.3(10) . . ?
C8F C7F C6F 118.3(11) . . ?
C1E C2E C3E 173.8(11) . . ?
O1A C6A C5A 117.3(12) . . ?
C7A C6A O1A 122.0(10) . . ?
C7A C6A C5A 120.4(11) . . ?
C4B C3B C2B 175.4(11) . . ?
H14A C14C H14B 109.5 . . ?
H14A C14C H14C 109.5 . . ?
H14B C14C H14C 109.5 . . ?
C12C C14C H14A 109.5 . . ?
C12C C14C H14B 109.5 . . ?
C12C C14C H14C 109.5 . . ?
C11C C12C C14C 107.8(8) . . ?
C11C C12C C15C 108.9(8) . . ?
C11C C12C C13C 111.9(9) . . ?
C14C C12C C15C 106.7(8) . . ?
C14C C12C C13C 110.3(8) . . ?
C13C C12C C15C 111.1(9) . . ?
C1F C2F C3F 176.2(11) . . ?
C9D C16D H16D 94.9 . . ?
C17D C16D C9D 113.7(9) . . ?
C17D C16D H16D 94.9 . . ?
C18D C16D C9D 112.4(10) . . ?
C18D C16D H16D 94.9 . . ?
C18D C16D C17D 131.7(10) . . ?
C3B C4B C5B 178.0(11) . . ?
C9C C16C H16C 107.2 . . ?
C9C C16C C18C 111.3(9) . . ?
C18C C16C H16C 107.2 . . ?
C17C C16C C9C 111.2(9) . . ?
C17C C16C H16C 107.2 . . ?
C17C C16C C18C 112.5(9) . . ?
C4F C3F C2F 175.4(13) . . ?
C4E C3E C2E 175.4(11) . . ?
C11F C12F C13F 108.9(9) . . ?
C11F C12F C14F 112.8(11) . . ?
C13F C12F C14F 112.2(11) . . ?
C15F C12F C11F 109.3(9) . . ?
C15F C12F C13F 104.1(12) . . ?
C15F C12F C14F 109.2(10) . . ?
C3A C4A C5A 173.9(12) . . ?
C13D C12D C11D 107.8(10) . . ?
C13D C12D C14D 101.7(16) . . ?
C14D C12D C11D 107.7(11) . . ?
C15D C12D C11D 111.6(11) . . ?
C15D C12D C13D 110.2(14) . . ?
C15D C12D C14D 117.1(14) . . ?
C4A C5A C6A 118.7(11) . . ?
C4A C5A C10A 125.1(11) . . ?
C10A C5A C6A 116.2(11) . . ?
C5A C10A H10A 119.1 . . ?
C5A C10A C9A 121.8(11) . . ?
C9A C10A H10A 119.1 . . ?
C6A C7A C8A 120.8(10) . . ?
C6A C7A C1B 114.9(11) . . ?
C8A C7A C1B 124.3(12) . . ?
C3F C4F C5F 175.8(13) . . ?
C7F C8F H8F 118.3 . . ?
C9F C8F C7F 123.4(10) . . ?
C9F C8F H8F 118.3 . . ?
O1A C11A C12A 114.9(12) . . ?
O2A C11A O1A 124.7(12) . . ?
O2A C11A C12A 120.3(16) . . ?
C9E C16E H16E 106.0 . . ?
C9E C16E C17E 108.0(9) . . ?
C17E C16E H16E 106.0 . . ?
C18E C16E C9E 114.8(9) . . ?
C18E C16E H16E 106.0 . . ?
C18E C16E C17E 115.3(10) . . ?
C02X C12A C11A 104.0(11) . . ?
C14A C12A C11A 110.2(10) . . ?
C14A C12A C02X 109.1(11) . . ?
C13A C12A C11A 110.2(11) . . ?
C13A C12A C02X 112.1(13) . . ?
C13A C12A C14A 111.0(14) . . ?
O2E C11E C12E 113.9(12) . . ?
O1E C11E O2E 124.0(12) . . ?
O1E C11E C12E 122.1(13) . . ?
C1B C2B C3B 175.0(14) . . ?
C16C C18C H18A 109.5 . . ?
C16C C18C H18B 109.5 . . ?
C16C C18C H18C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
C11B C12B C13B 109.5(9) . . ?
C11B C12B C15B 108.6(9) . . ?
C13B C12B C15B 107.5(10) . . ?
C14B C12B C11B 107.8(9) . . ?
C14B C12B C13B 112.7(10) . . ?
C14B C12B C15B 110.7(10) . . ?
C10A C9A C15A 115.9(11) . . ?
C8A C9A C10A 117.7(12) . . ?
C8A C9A C15A 126.4(13) . . ?
C7A C8A H8A 118.4 . . ?
C9A C8A C7A 123.2(13) . . ?
C9A C8A H8A 118.4 . . ?
C16E C17E H17A 109.5 . . ?
C16E C17E H17B 109.5 . . ?
C16E C17E H17C 109.5 . . ?
H17A C17E H17B 109.5 . . ?
H17A C17E H17C 109.5 . . ?
H17B C17E H17C 109.5 . . ?
C9B C16B H16B 105.7 . . ?
C9B C16B C17B 112.4(10) . . ?
C17B C16B H16B 105.7 . . ?
C18B C16B C9B 115.8(11) . . ?
C18B C16B H16B 105.7 . . ?
C18B C16B C17B 110.7(13) . . ?
O1D C11D C12D 112.9(11) . . ?
O2D C11D O1D 123.0(10) . . ?
O2D C11D C12D 124.1(12) . . ?
C2B C1B C7A 177.2(13) . . ?
C8F C9F C10F 118.4(11) . . ?
C8F C9F C16F 122.8(12) . . ?
C10F C9F C16F 118.8(13) . . ?
C5F C10F C9F 119.9(11) . . ?
C5F C10F H10F 120.0 . . ?
C9F C10F H10F 120.0 . . ?
C12C C15C H15A 109.5 . . ?
C12C C15C H15B 109.5 . . ?
C12C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C9A C15A H15D 110.0 . . ?
C9A C15A C16A 111.1(10) . . ?
C17A C15A C9A 108.5(10) . . ?
C17A C15A H15D 110.0 . . ?
C17A C15A C16A 107.3(11) . . ?
C16A C15A H15D 110.0 . . ?
C12C C13C H13A 109.5 . . ?
C12C C13C H13B 109.5 . . ?
C12C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C12B C13B H13D 109.5 . . ?
C12B C13B H13E 109.5 . . ?
C12B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C12B C15B H15E 109.5 . . ?
C12B C15B H15F 109.5 . . ?
C12B C15B H15G 109.5 . . ?
H15E C15B H15F 109.5 . . ?
H15E C15B H15G 109.5 . . ?
H15F C15B H15G 109.5 . . ?
C16C C17C H17D 109.5 . . ?
C16C C17C H17E 109.5 . . ?
C16C C17C H17F 109.5 . . ?
H17D C17C H17E 109.5 . . ?
H17D C17C H17F 109.5 . . ?
H17E C17C H17F 109.5 . . ?
C16D C17D H17G 109.5 . . ?
C16D C17D H17H 109.5 . . ?
C16D C17D H17I 109.5 . . ?
H17G C17D H17H 109.5 . . ?
H17G C17D H17I 109.5 . . ?
H17H C17D H17I 109.5 . . ?
C9F C16F H16F 103.7 . . ?
C18F C16F C9F 115.6(18) . . ?
C18F C16F H16F 103.7 . . ?
C17F C16F C9F 114.0(17) . . ?
C17F C16F H16F 103.7 . . ?
C17F C16F C18F 114.0(16) . . ?
C12B C14B H14D 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16F C18F H18D 109.5 . . ?
C16F C18F H18E 109.5 . . ?
C16F C18F H18F 109.5 . . ?
H18D C18F H18E 109.5 . . ?
H18D C18F H18F 109.5 . . ?
H18E C18F H18F 109.5 . . ?
C15A C17A H17J 109.5 . . ?
C15A C17A H17K 109.5 . . ?
C15A C17A H17L 109.5 . . ?
H17J C17A H17K 109.5 . . ?
H17J C17A H17L 109.5 . . ?
H17K C17A H17L 109.5 . . ?
C16B C17B H17M 109.5 . . ?
C16B C17B H17N 109.5 . . ?
C16B C17B H17O 109.5 . . ?
H17M C17B H17N 109.5 . . ?
H17M C17B H17O 109.5 . . ?
H17N C17B H17O 109.5 . . ?
C12A C02X H02A 109.5 . . ?
C12A C02X H02B 109.5 . . ?
C12A C02X H02C 109.5 . . ?
H02A C02X H02B 109.5 . . ?
H02A C02X H02C 109.5 . . ?
H02B C02X H02C 109.5 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16G 109.5 . . ?
C15A C16A H16H 109.5 . . ?
H16A C16A H16G 109.5 . . ?
H16A C16A H16H 109.5 . . ?
H16G C16A H16H 109.5 . . ?
C16B C18B H18G 109.5 . . ?
C16B C18B H18H 109.5 . . ?
C16B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C16E C18E H18J 109.5 . . ?
C16E C18E H18K 109.5 . . ?
C16E C18E H18L 109.5 . . ?
H18J C18E H18K 109.5 . . ?
H18J C18E H18L 109.5 . . ?
H18K C18E H18L 109.5 . . ?
C12F C13F H13G 109.5 . . ?
C12F C13F H13H 109.5 . . ?
C12F C13F H13I 109.5 . . ?
H13G C13F H13H 109.5 . . ?
H13G C13F H13I 109.5 . . ?
H13H C13F H13I 109.5 . . ?
C12A C14A H14G 109.5 . . ?
C12A C14A H14H 109.5 . . ?
C12A C14A H14I 109.5 . . ?
H14G C14A H14H 109.5 . . ?
H14G C14A H14I 109.5 . . ?
H14H C14A H14I 109.5 . . ?
C12A C13A H13J 109.5 . . ?
C12A C13A H13K 109.5 . . ?
C12A C13A H13L 109.5 . . ?
H13J C13A H13K 109.5 . . ?
H13J C13A H13L 109.5 . . ?
H13K C13A H13L 109.5 . . ?
C16D C18D H18M 109.5 . . ?
C16D C18D H18N 109.5 . . ?
C16D C18D H18O 109.5 . . ?
H18M C18D H18N 109.5 . . ?
H18M C18D H18O 109.5 . . ?
H18N C18D H18O 109.5 . . ?
C16F C17F H17P 109.5 . . ?
C16F C17F H17Q 109.5 . . ?
C16F C17F H17R 109.5 . . ?
H17P C17F H17Q 109.5 . . ?
H17P C17F H17R 109.5 . . ?
H17Q C17F H17R 109.5 . . ?
C12D C13D H13M 109.2 . . ?
C12D C13D H13N 109.4 . . ?
C12D C13D H13O 109.1 . . ?
H13M C13D H13N 109.8 . . ?
H13M C13D H13O 109.5 . . ?
H13N C13D H13O 109.7 . . ?
C12D C14D H14J 109.5 . . ?
C12D C14D H14K 109.5 . . ?
C12D C14D H14L 109.5 . . ?
H14J C14D H14K 109.5 . . ?
H14J C14D H14L 109.5 . . ?
H14K C14D H14L 109.5 . . ?
C12D C15D H15H 109.5 . . ?
C12D C15D H15I 109.5 . . ?
C12D C15D H15J 109.5 . . ?
H15H C15D H15I 109.5 . . ?
H15H C15D H15J 109.5 . . ?
H15I C15D H15J 109.5 . . ?
H13P C13E H13Q 109.5 . . ?
H13P C13E H13R 109.5 . . ?
H13Q C13E H13R 109.5 . . ?
C12E C13E H13P 109.5 . . ?
C12E C13E H13Q 109.5 . . ?
C12E C13E H13R 109.5 . . ?
H14M C14E H14N 109.5 . . ?
H14M C14E H14O 109.5 . . ?
H14N C14E H14O 109.5 . . ?
H14P C14E H14Q 109.5 . . ?
H14P C14E H14R 109.5 . . ?
H14Q C14E H14R 109.5 . . ?
C12E C14E H14M 109.5 . . ?
C12E C14E H14N 109.5 . . ?
C12E C14E H14O 109.5 . . ?
C12E C14E H14P 109.5 . . ?
C12E C14E H14Q 109.5 . . ?
C12E C14E H14R 109.5 . . ?
H15K C15E H15L 109.5 . . ?
H15K C15E H15M 109.5 . . ?
H15L C15E H15M 109.5 . . ?
C12E C15E H15K 109.5 . . ?
C12E C15E H15L 109.5 . . ?
C12E C15E H15M 109.5 . . ?
C12F C14F H14S 109.5 . . ?
C12F C14F H14T 109.5 . . ?
C12F C14F H14U 109.5 . . ?
H14S C14F H14T 109.5 . . ?
H14S C14F H14U 109.5 . . ?
H14T C14F H14U 109.5 . . ?
C12F C15F H15N 109.5 . . ?
C12F C15F H15O 109.5 . . ?
C12F C15F H15P 109.5 . . ?
H15N C15F H15O 109.5 . . ?
H15N C15F H15P 109.5 . . ?
H15O C15F H15P 109.5 . . ?
C11E C12E C13E 107.6(16) . . ?
C11E C12E C15E 110.1(13) . . ?
C13E C12E C15E 99.3(15) . . ?
C14E C12E C11E 111.4(15) . . ?
C14E C12E C13E 113(2) . . ?
C14E C12E C15E 114.7(18) . . ?
H1XA C1X H1XB 109.5 . . ?
H1XA C1X H1XC 109.5 . . ?
H1XB C1X H1XC 109.5 . . ?
C2X C1X H1XA 109.5 . . ?
C2X C1X H1XB 109.5 . . ?
C2X C1X H1XC 109.5 . . ?
C3X C4X H4X 112.5 . . ?
C3X C4X C8X 94.7(19) . . ?
C5X C4X H4X 112.5 . . ?
C5X C4X C3X 108(2) . . ?
C5X C4X C8X 115.5(19) . . ?
C8X C4X H4X 112.5 . . ?
C3X C2X C1X 104(2) . . ?
C6X C2X C1X 97(3) . . ?
C6X C2X C3X 119(3) . . ?
C6X C2X C7X 125(4) . . ?
C7X C2X C1X 101(3) . . ?
C7X C2X C3X 106(3) . . ?
C4X C3X C2X 131(2) . . ?
C4X C3X H3XA 104.5 . . ?
C4X C3X H3XB 104.5 . . ?
C2X C3X H3XA 104.5 . . ?
C2X C3X H3XB 104.5 . . ?
H3XA C3X H3XB 105.6 . . ?
C4X C5X H5XA 109.5 . . ?
C4X C5X H5XB 109.5 . . ?
C4X C5X H5XC 109.5 . . ?
H5XA C5X H5XB 109.5 . . ?
H5XA C5X H5XC 109.5 . . ?
H5XB C5X H5XC 109.5 . . ?
C2X C6X H6XA 109.5 . . ?
C2X C6X H6XB 109.5 . . ?
C2X C6X H6XC 109.5 . . ?
H6XA C6X H6XB 109.5 . . ?
H6XA C6X H6XC 109.5 . . ?
H6XB C6X H6XC 109.5 . . ?
C2X C7X H7XA 109.5 . . ?
C2X C7X H7XB 109.5 . . ?
C2X C7X H7XC 109.5 . . ?
H7XA C7X H7XB 109.5 . . ?
H7XA C7X H7XC 109.5 . . ?
H7XB C7X H7XC 109.5 . . ?
C4X C8X H8XA 109.5 . . ?
C4X C8X H8XB 109.5 . . ?
C4X C8X H8XC 109.5 . . ?
H8XA C8X H8XB 109.5 . . ?
H8XA C8X H8XC 109.5 . . ?
H8XB C8X H8XC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT026_255okt              
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        25% Check 
RESPONSE: 'The poor diffraction ability of the crystal makes it impossible
 to collect better quality diffraction data. Increasing the exposure time
 caused crystal decomposition and incompleteness of the diffraction data.
 The best possible crystal was selected and measured.
 Despite the poor data, the structural model is valid.'
;
_vrf_PLAT084_255okt              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.49 Report
RESPONSE: 'caused by low quality of crystal data, poor diffraction ability of the crystal
 makes it impossible to collect better quality diffraction data. Increasing the exposure time
 caused crystal decomposition and incompleteness of the diffraction data. The best possible
 crystal was selected and measured. Despite the poor data, the structural model is valid'
;
_vrf_PLAT234_255okt              
;
PROBLEM: Large Hirshfeld Difference C2X      --C7X      .       0.32 Ang.  
RESPONSE: 'the C2X-C7X atoms belong to the solvent. The increased parameters are due to
 the disorganization of the solvent. Taking into account the disorder is impossible due to
too few reflections per parameter resulting from the low quality of crystal diffraction data'
;
# end Validation Reply Form

####################################################################### 
# 
# 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_guliab
_database_code_depnum_ccdc_archive 'CCDC 2212967'
loop_
_audit_author_name
_audit_author_address
'Nurbey Gulia'
;University of Wroclaw
Poland
;
_audit_update_record             
;
2022-10-14 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C75 H70 O5, 0.608(C7 H16)'
_chemical_formula_sum            'C79.25 H79.71 O5'
_chemical_formula_weight         1112.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1140(11)
_cell_length_b                   22.1265(19)
_cell_length_c                   24.9668(19)
_cell_angle_alpha                90
_cell_angle_beta                 100.749(14)
_cell_angle_gamma                90
_cell_volume                     7117.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    103(4)
_cell_measurement_theta_max      29.8147
_cell_measurement_theta_min      2.8376
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2381
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.078
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26252
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.843
_diffrn_ambient_temperature      103(4)
_diffrn_detector_area_resol_mean 10.3456
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -55.00   65.00   1.0000  200.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2780   63.0000 -147.0000 120

#__ type_ start__ end____ width___ exp.time_
  2 omega  -65.00    1.00   1.0000  350.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0280  -37.0000  -60.0000 66
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0439934000
_diffrn_orient_matrix_UB_12      0.0192214000
_diffrn_orient_matrix_UB_13      -0.0035086000
_diffrn_orient_matrix_UB_21      -0.0189391000
_diffrn_orient_matrix_UB_22      -0.0134468000
_diffrn_orient_matrix_UB_23      -0.0257426000
_diffrn_orient_matrix_UB_31      -0.0271172000
_diffrn_orient_matrix_UB_32      -0.0218389000
_diffrn_orient_matrix_UB_33      0.0127241000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5269
_reflns_number_total             13274
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         13274
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.2856
_refine_ls_R_factor_gt           0.1427
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0947P)²+38.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3307
_refine_ls_wR_factor_ref         0.3806
_refine_special_details          ?
_vrf_PLAT601_ALERT_2_B           
;
PROBLEM:  Unit Cell Contains Solvent Accessible VOIDS of .        116 Ang**3           
RESPONSE: 
           Crystals that contain in the macrocycle cavity molecule of heptane 
           and two molecules of chloroform in a ratio 0.7/0.3 (CCDC 2166566) 
           were cyclically kept in vacuum and nitrogen to replace solvents in 
           crystals. As a result, chloroform was replaced (only traces observed 
           by NMR techniques) and heptane partially. 
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C76) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq:
with sigma of 0.04 and sigma for terminal atoms of 0.04
3. Others
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=
 Sof(H78A)=Sof(H78B)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(C82)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C81(H81A,H81B), C80(H80A,H80B)
4.b Me refined with riding coordinates:
 C82(H82A,H82B,H82C)
4.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C62(H62), C3(H3), C64(H64), C34(H34), C19(H19), C32(H32), C5(H5),
 C17(H17), C49(H49)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C41(H41A,
 H41B,H41C), C37(H37A,H37B,H37C), C54(H54A,H54B,H54C), C39(H39A,H39B,H39C),
 C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C55(H55A,H55B,H55C), C22(H22A,H22B,
 H22C), C71(H71A,H71B,H71C), C40(H40A,H40B,H40C), C7(H7A,H7B,H7C), C52(H52A,
 H52B,H52C), C67(H67A,H67B,H67C), C76(H76A,H76B,H76C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.4811(4) 0.4232(2) 0.2611(2) 0.0247(13) Uani 1 1 d . . . . .
O5 O 0.8788(5) 0.4570(2) 0.6678(2) 0.0340(15) Uani 1 1 d . . . . .
O1 O 0.6743(5) 0.6867(2) 0.6070(2) 0.0335(15) Uani 1 1 d . . . . .
O4 O 0.7619(5) 0.2820(2) 0.4580(2) 0.0329(15) Uani 1 1 d . . . . .
O2 O 0.4255(5) 0.6630(3) 0.3556(2) 0.0381(15) Uani 1 1 d . . . . .
C66 C 0.9152(7) 0.4358(3) 0.7189(3) 0.0268(19) Uani 1 1 d . . . . .
C4 C 0.6742(6) 0.8472(3) 0.6962(3) 0.0188(17) Uani 1 1 d . . . . .
C47 C 0.6771(6) 0.1239(3) 0.4347(3) 0.0206(17) Uani 1 1 d . . . . .
H47 H 0.639061 0.099893 0.406255 0.025 Uiso 1 1 calc R U . . .
C74 C 0.8208(7) 0.6427(3) 0.7302(3) 0.0245(19) Uani 1 1 d . . . . .
C63 C 0.9785(6) 0.3897(3) 0.8255(3) 0.0243(18) Uani 1 1 d . . . . .
C61 C 0.9405(6) 0.3739(3) 0.7270(3) 0.0203(17) Uani 1 1 d . . . . .
C62 C 0.9743(6) 0.3520(3) 0.7802(3) 0.0209(18) Uani 1 1 d . . . . .
H62 H 0.994628 0.310896 0.785476 0.025 Uiso 1 1 calc R U . . .
C42 C 0.4875(7) 0.2975(3) 0.2559(3) 0.0244(19) Uani 1 1 d . . . . .
C50 C 0.7891(6) 0.1949(3) 0.5169(3) 0.0203(17) Uani 1 1 d . . . . .
C35 C 0.4192(7) 0.3312(3) 0.2158(3) 0.0247(19) Uani 1 1 d . . . . .
C33 C 0.2732(7) 0.3336(3) 0.1395(3) 0.0242(19) Uani 1 1 d . . . . .
C3 C 0.6224(6) 0.8430(3) 0.6424(3) 0.0229(18) Uani 1 1 d . . . . .
H3 H 0.583878 0.876773 0.626073 0.027 Uiso 1 1 calc R U . . .
C43 C 0.5391(6) 0.2700(3) 0.2927(3) 0.0244(19) Uani 1 1 d . . . . .
C46 C 0.6904(7) 0.1861(3) 0.4255(3) 0.027(2) Uani 1 1 d . . . . .
C28 C 0.3127(6) 0.5985(3) 0.2283(3) 0.0251(19) Uani 1 1 d . . . . .
C45 C 0.6418(7) 0.2137(3) 0.3756(3) 0.0244(19) Uani 1 1 d . . . . .
C51 C 0.7469(6) 0.2213(3) 0.4675(3) 0.0253(19) Uani 1 1 d . . . . .
C57 C 0.8374(7) 0.2321(4) 0.5607(3) 0.029(2) Uani 1 1 d . . . . .
C73 C 0.8609(7) 0.5867(3) 0.7451(3) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.6255(7) 0.7902(3) 0.6114(3) 0.026(2) Uani 1 1 d . . . . .
C64 C 0.9538(6) 0.4502(3) 0.8169(3) 0.0221(18) Uani 1 1 d . . . . .
H64 H 0.958479 0.476569 0.847260 0.026 Uiso 1 1 calc R U . . .
C34 C 0.3511(7) 0.3020(3) 0.1746(3) 0.0238(19) Uani 1 1 d . . . . .
H34 H 0.357449 0.259574 0.170177 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3281(7) 0.4898(3) 0.1938(3) 0.0253(19) Uani 1 1 d . . . . .
C29 C 0.3208(7) 0.5416(3) 0.2075(3) 0.0253(19) Uani 1 1 d . . . . .
C6 C 0.7306(7) 0.7431(3) 0.6901(3) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.2502(6) 0.7520(3) 0.2537(3) 0.0216(18) Uani 1 1 d . . . . .
H19 H 0.210227 0.746663 0.218160 0.026 Uiso 1 1 calc R U . . .
C12 C 0.5705(7) 0.7870(4) 0.5558(3) 0.029(2) Uani 1 1 d . . . . .
C1 C 0.6789(7) 0.7394(4) 0.6357(3) 0.028(2) Uani 1 1 d . . . . .
C18 C 0.2492(6) 0.8078(3) 0.2791(3) 0.0213(18) Uani 1 1 d . . . . .
C36 C 0.4139(6) 0.3942(3) 0.2218(3) 0.0211(18) Uani 1 1 d . . . . .
C59 C 0.9041(7) 0.3016(3) 0.6425(3) 0.0250(19) Uani 1 1 d . . . . .
C58 C 0.8721(7) 0.2640(3) 0.5990(3) 0.028(2) Uani 1 1 d . . . . .
C27 C 0.3078(6) 0.6467(3) 0.2502(3) 0.0256(19) Uani 1 1 d . . . . .
C31 C 0.3387(7) 0.4267(3) 0.1858(3) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.2683(7) 0.3956(3) 0.1454(3) 0.0254(19) Uani 1 1 d . . . . .
H32 H 0.216540 0.417859 0.121675 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7276(7) 0.7967(3) 0.7188(3) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.763733 0.798723 0.755448 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3673(7) 0.7093(3) 0.3311(3) 0.029(2) Uani 1 1 d . . . . .
C60 C 0.9269(7) 0.3334(4) 0.6810(3) 0.0257(19) Uani 1 1 d . . . . .
C75 C 0.7828(6) 0.6896(3) 0.7139(3) 0.0244(19) Uani 1 1 d . . . . .
C72 C 0.8914(7) 0.5356(3) 0.7552(3) 0.028(2) Uani 1 1 d . . . . .
C65 C 0.9220(7) 0.4732(3) 0.7641(3) 0.026(2) Uani 1 1 d . . . . .
C48 C 0.7185(6) 0.0971(3) 0.4845(3) 0.0250(19) Uani 1 1 d . . . . .
C68 C 1.0133(7) 0.3644(3) 0.8835(3) 0.0268(19) Uani 1 1 d . . . . .
C17 C 0.3102(7) 0.8141(4) 0.3307(3) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.312573 0.852171 0.348476 0.035 Uiso 1 1 calc R U . . .
C49 C 0.7741(7) 0.1344(3) 0.5252(3) 0.0271(19) Uani 1 1 d . . . . .
H49 H 0.802247 0.117233 0.559703 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3690(7) 0.7653(4) 0.3574(3) 0.029(2) Uani 1 1 d . . . . .
C20 C 0.3080(7) 0.7035(3) 0.2788(3) 0.0253(19) Uani 1 1 d . . . . .
C56 C 0.6842(8) 0.0198(4) 0.5533(3) 0.039(2) Uani 1 1 d . . . . .
H56A H 0.744537 0.032760 0.580205 0.059 Uiso 1 1 calc R U . . .
H56B H 0.670297 -0.023017 0.558882 0.059 Uiso 1 1 calc R U . . .
H56C H 0.623548 0.043881 0.557707 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5264(7) 0.7851(4) 0.5094(3) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.6685(7) 0.9042(3) 0.7301(3) 0.0250(19) Uani 1 1 d . . . . .
C44 C 0.5964(7) 0.2395(4) 0.3364(3) 0.031(2) Uani 1 1 d . . . . .
C53 C 0.7065(7) 0.0290(3) 0.4956(3) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.7793(7) 0.9243(4) 0.7565(4) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.813687 0.891749 0.779639 0.057 Uiso 1 1 calc R U . . .
H10B H 0.775481 0.960499 0.778662 0.057 Uiso 1 1 calc R U . . .
H10C H 0.818952 0.933465 0.727863 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1877(7) 0.8606(4) 0.2492(3) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.6139(8) 0.9560(3) 0.6982(3) 0.038(2) Uani 1 1 d . . . . .
H9A H 0.648732 0.965676 0.667782 0.057 Uiso 1 1 calc R U . . .
H9B H 0.615500 0.991309 0.721959 0.057 Uiso 1 1 calc R U . . .
H9C H 0.541614 0.944719 0.683898 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4747(8) 0.7801(4) 0.4563(4) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.1697(8) 0.9109(3) 0.2890(4) 0.037(2) Uani 1 1 d . . . . .
H24A H 0.133889 0.894049 0.316751 0.056 Uiso 1 1 calc R U . . .
H24B H 0.127002 0.942883 0.268928 0.056 Uiso 1 1 calc R U . . .
H24C H 0.236615 0.927768 0.306677 0.056 Uiso 1 1 calc R U . . .
C25 C 0.0811(7) 0.8382(4) 0.2194(4) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.090132 0.812462 0.188720 0.069 Uiso 1 1 calc R U . . .
H25B H 0.037480 0.872938 0.205876 0.069 Uiso 1 1 calc R U . . .
H25C H 0.047732 0.814911 0.244776 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6095(8) 0.8874(4) 0.7766(3) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.539307 0.873560 0.760694 0.057 Uiso 1 1 calc R U . . .
H11B H 0.605095 0.922918 0.799428 0.057 Uiso 1 1 calc R U . . .
H11C H 0.646785 0.854993 0.798823 0.057 Uiso 1 1 calc R U . . .
C38 C 0.1950(7) 0.3002(4) 0.0965(3) 0.032(2) Uani 1 1 d . . . . .
C26 C 0.2486(7) 0.8866(4) 0.2081(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.312176 0.905779 0.227538 0.057 Uiso 1 1 calc R U . . .
H26B H 0.206011 0.916720 0.185309 0.057 Uiso 1 1 calc R U . . .
H26C H 0.266700 0.854015 0.184960 0.057 Uiso 1 1 calc R U . . .
C15 C 0.4267(7) 0.7728(4) 0.4104(4) 0.034(2) Uani 1 1 d . . . . .
C41 C 0.1584(8) 0.2424(4) 0.1214(4) 0.046(3) Uani 1 1 d . . . . .
H41A H 0.217173 0.214691 0.131385 0.070 Uiso 1 1 calc R U . . .
H41B H 0.104205 0.222865 0.094674 0.070 Uiso 1 1 calc R U . . .
H41C H 0.130524 0.252832 0.153987 0.070 Uiso 1 1 calc R U . . .
C37 C 0.4435(8) 0.4308(4) 0.3114(3) 0.042(2) Uani 1 1 d . . . . .
H37A H 0.380928 0.456053 0.304834 0.063 Uiso 1 1 calc R U . . .
H37B H 0.497062 0.450434 0.338397 0.063 Uiso 1 1 calc R U . . .
H37C H 0.426797 0.391234 0.325088 0.063 Uiso 1 1 calc R U . . .
C54 C 0.6165(8) 0.0022(4) 0.4543(4) 0.043(2) Uani 1 1 d . . . . .
H54A H 0.553317 0.025631 0.454803 0.064 Uiso 1 1 calc R U . . .
H54B H 0.605326 -0.039887 0.464001 0.064 Uiso 1 1 calc R U . . .
H54C H 0.633474 0.003700 0.417712 0.064 Uiso 1 1 calc R U . . .
C39 C 0.0993(8) 0.3361(4) 0.0744(4) 0.048(3) Uani 1 1 d . . . . .
H39A H 0.068520 0.351247 0.104628 0.072 Uiso 1 1 calc R U . . .
H39B H 0.049109 0.310286 0.050857 0.072 Uiso 1 1 calc R U . . .
H39C H 0.117870 0.370306 0.053118 0.072 Uiso 1 1 calc R U . . .
C70 C 1.1305(7) 0.3662(4) 0.8982(3) 0.043(2) Uani 1 1 d . . . . .
H70A H 1.159808 0.337798 0.875016 0.065 Uiso 1 1 calc R U . . .
H70B H 1.152721 0.354767 0.936524 0.065 Uiso 1 1 calc R U . . .
H70C H 1.154883 0.407149 0.892552 0.065 Uiso 1 1 calc R U . . .
C69 C 0.9674(7) 0.4012(4) 0.9248(3) 0.041(2) Uani 1 1 d . . . . .
H69A H 0.994312 0.442543 0.925917 0.062 Uiso 1 1 calc R U . . .
H69B H 0.986615 0.382666 0.960898 0.062 Uiso 1 1 calc R U . . .
H69C H 0.891603 0.401922 0.913994 0.062 Uiso 1 1 calc R U . . .
C55 C 0.8056(8) -0.0038(4) 0.4907(4) 0.046(3) Uani 1 1 d . . . . .
H55A H 0.819734 0.001534 0.453780 0.069 Uiso 1 1 calc R U . . .
H55B H 0.797908 -0.046978 0.497830 0.069 Uiso 1 1 calc R U . . .
H55C H 0.863379 0.012710 0.517244 0.069 Uiso 1 1 calc R U . . .
C22 C 0.3681(9) 0.6160(4) 0.3760(4) 0.052(3) Uani 1 1 d . . . . .
H22A H 0.315604 0.600048 0.346210 0.078 Uiso 1 1 calc R U . . .
H22B H 0.333828 0.632409 0.404543 0.078 Uiso 1 1 calc R U . . .
H22C H 0.415415 0.583473 0.391201 0.078 Uiso 1 1 calc R U . . .
C71 C 0.9746(9) 0.2988(4) 0.8876(4) 0.052(3) Uani 1 1 d . . . . .
H71A H 0.898622 0.297995 0.878180 0.079 Uiso 1 1 calc R U . . .
H71B H 0.996997 0.283941 0.924916 0.079 Uiso 1 1 calc R U . . .
H71C H 1.003556 0.272978 0.862291 0.079 Uiso 1 1 calc R U . . .
C40 C 0.2485(9) 0.2839(5) 0.0490(4) 0.059(3) Uani 1 1 d . . . . .
H40A H 0.271758 0.320916 0.033376 0.089 Uiso 1 1 calc R U . . .
H40B H 0.199486 0.262400 0.020968 0.089 Uiso 1 1 calc R U . . .
H40C H 0.308469 0.257926 0.062140 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7664(9) 0.6751(4) 0.5850(4) 0.059(3) Uani 1 1 d . . . . .
H7A H 0.771043 0.704340 0.556153 0.088 Uiso 1 1 calc R U . . .
H7B H 0.763195 0.634059 0.569970 0.088 Uiso 1 1 calc R U . . .
H7C H 0.827645 0.678823 0.614082 0.088 Uiso 1 1 calc R U . . .
C52 C 0.6761(9) 0.3194(4) 0.4661(4) 0.060(3) Uani 1 1 d . . . . .
H52A H 0.613334 0.307156 0.440620 0.090 Uiso 1 1 calc R U . . .
H52B H 0.691732 0.361804 0.459539 0.090 Uiso 1 1 calc R U . . .
H52C H 0.664936 0.314753 0.503591 0.090 Uiso 1 1 calc R U . . .
C67 C 0.9573(9) 0.4782(5) 0.6405(4) 0.061(3) Uani 1 1 d . . . . .
H67A H 0.925403 0.493143 0.604257 0.092 Uiso 1 1 calc R U . . .
H67B H 1.004957 0.445033 0.636654 0.092 Uiso 1 1 calc R U . . .
H67C H 0.995701 0.511017 0.661559 0.092 Uiso 1 1 calc R U . . .
C76 C 1.0157(19) 0.3476(11) 0.4912(10) 0.095(8) Uani 0.608(11) 1 d . U P . .
H76A H 1.053628 0.320837 0.470462 0.143 Uiso 0.608(11) 1 calc R U P . .
H76B H 0.972939 0.323263 0.511243 0.143 Uiso 0.608(11) 1 calc R U P . .
H76C H 1.065217 0.371530 0.516924 0.143 Uiso 0.608(11) 1 calc R U P . .
C77 C 0.954(2) 0.3849(12) 0.4565(8) 0.088(8) Uani 0.608(11) 1 d . U P . .
H77A H 0.902671 0.359961 0.432061 0.106 Uiso 0.608(11) 1 calc R U P . .
H77B H 0.997621 0.405339 0.433513 0.106 Uiso 0.608(11) 1 calc R U P . .
C78 C 0.900(2) 0.4301(11) 0.4802(10) 0.095(8) Uani 0.608(11) 1 d . U P . .
H78A H 0.951889 0.456735 0.502244 0.115 Uiso 0.608(11) 1 calc R U P . .
H78B H 0.861878 0.409563 0.505931 0.115 Uiso 0.608(11) 1 calc R U P . .
C79 C 0.821(2) 0.4709(14) 0.4432(12) 0.120(11) Uani 0.608(11) 1 d . U P . .
H79A H 0.858039 0.489491 0.416188 0.145 Uiso 0.608(11) 1 calc R U P . .
H79B H 0.766884 0.444267 0.422703 0.145 Uiso 0.608(11) 1 calc R U P . .
C82 C 0.653(3) 0.5953(19) 0.4533(16) 0.22(2) Uani 0.608(11) 1 d . U P . .
H82A H 0.605508 0.620745 0.427618 0.327 Uiso 0.608(11) 1 calc R U P . .
H82B H 0.613158 0.573680 0.476877 0.327 Uiso 0.608(11) 1 calc R U P . .
H82C H 0.705235 0.620813 0.475599 0.327 Uiso 0.608(11) 1 calc R U P . .
C81 C 0.699(2) 0.5553(16) 0.4254(11) 0.131(11) Uani 0.608(11) 1 d . U P . .
H81A H 0.739641 0.576664 0.401304 0.158 Uiso 0.608(11) 1 calc R U P . .
H81B H 0.647157 0.529322 0.402588 0.158 Uiso 0.608(11) 1 calc R U P . .
C80 C 0.770(2) 0.5182(13) 0.4662(9) 0.098(9) Uani 0.608(11) 1 d . U P . .
H80A H 0.822681 0.545028 0.487540 0.118 Uiso 0.608(11) 1 calc R U P . .
H80B H 0.728783 0.500333 0.491742 0.118 Uiso 0.608(11) 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C36 1.351(9) . ?
O3 C37 1.442(9) . ?
O5 C66 1.359(9) . ?
O5 C67 1.416(10) . ?
O1 C1 1.365(9) . ?
O1 C7 1.440(11) . ?
O4 C51 1.385(9) . ?
O4 C52 1.440(10) . ?
O2 C21 1.355(9) . ?
O2 C22 1.432(10) . ?
C66 C61 1.416(10) . ?
C66 C65 1.389(11) . ?
C4 C3 1.391(11) . ?
C4 C5 1.382(10) . ?
C4 C8 1.528(10) . ?
C47 H47 0.9500 . ?
C47 C46 1.409(10) . ?
C47 C48 1.395(11) . ?
C74 C73 1.370(11) . ?
C74 C75 1.189(10) . ?
C63 C62 1.398(10) . ?
C63 C64 1.384(10) . ?
C63 C68 1.542(11) . ?
C61 C62 1.406(10) . ?
C61 C60 1.440(10) . ?
C62 H62 0.9500 . ?
C42 C35 1.424(12) . ?
C42 C43 1.200(11) . ?
C50 C51 1.382(11) . ?
C50 C57 1.421(11) . ?
C50 C49 1.376(10) . ?
C35 C34 1.390(11) . ?
C35 C36 1.405(10) . ?
C33 C34 1.404(11) . ?
C33 C32 1.383(10) . ?
C33 C38 1.529(12) . ?
C3 H3 0.9500 . ?
C3 C2 1.406(10) . ?
C43 C44 1.380(12) . ?
C46 C45 1.429(11) . ?
C46 C51 1.401(11) . ?
C28 C29 1.374(10) . ?
C28 C27 1.206(10) . ?
C45 C44 1.190(11) . ?
C57 C58 1.206(11) . ?
C73 C72 1.209(11) . ?
C2 C12 1.443(12) . ?
C2 C1 1.401(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.401(11) . ?
C34 H34 0.9500 . ?
C30 C29 1.204(10) . ?
C30 C31 1.420(10) . ?
C6 C1 1.401(12) . ?
C6 C5 1.390(10) . ?
C6 C75 1.441(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.389(10) . ?
C19 C20 1.392(11) . ?
C12 C13 1.193(12) . ?
C18 C17 1.391(11) . ?
C18 C23 1.533(11) . ?
C36 C31 1.402(11) . ?
C59 C58 1.370(11) . ?
C59 C60 1.184(10) . ?
C27 C20 1.447(11) . ?
C31 C32 1.413(11) . ?
C32 H32 0.9500 . ?
C5 H5 0.9500 . ?
C21 C16 1.401(11) . ?
C21 C20 1.395(12) . ?
C72 C65 1.444(10) . ?
C48 C49 1.403(11) . ?
C48 C53 1.544(10) . ?
C68 C70 1.512(12) . ?
C68 C69 1.521(11) . ?
C68 C71 1.548(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.419(12) . ?
C49 H49 0.9500 . ?
C16 C15 1.405(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C53 1.537(10) . ?
C13 C14 1.376(13) . ?
C8 C10 1.545(12) . ?
C8 C9 1.498(11) . ?
C8 C11 1.556(10) . ?
C53 C54 1.533(12) . ?
C53 C55 1.514(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 C24 1.540(10) . ?
C23 C25 1.538(12) . ?
C23 C26 1.525(11) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C14 C15 1.212(12) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C38 C41 1.537(11) . ?
C38 C39 1.502(12) . ?
C38 C40 1.529(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.35(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.42(3) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.54(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.42(3) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C81 1.34(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C80 1.49(3) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O3 C37 113.9(6) . . ?
C66 O5 C67 114.0(7) . . ?
C1 O1 C7 113.2(7) . . ?
C51 O4 C52 113.2(6) . . ?
C21 O2 C22 114.8(7) . . ?
O5 C66 C61 120.0(7) . . ?
O5 C66 C65 121.0(7) . . ?
C65 C66 C61 118.8(7) . . ?
C3 C4 C8 121.6(7) . . ?
C5 C4 C3 117.3(7) . . ?
C5 C4 C8 121.0(7) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C48 C47 C46 121.4(8) . . ?
C75 C74 C73 175.4(9) . . ?
C62 C63 C68 120.3(7) . . ?
C64 C63 C62 118.6(7) . . ?
C64 C63 C68 121.1(7) . . ?
C66 C61 C60 119.8(7) . . ?
C62 C61 C66 119.5(7) . . ?
C62 C61 C60 120.6(6) . . ?
C63 C62 C61 121.1(7) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C43 C42 C35 174.2(8) . . ?
C51 C50 C57 119.3(7) . . ?
C49 C50 C51 120.1(7) . . ?
C49 C50 C57 120.2(7) . . ?
C34 C35 C42 120.6(7) . . ?
C34 C35 C36 120.2(8) . . ?
C36 C35 C42 118.8(8) . . ?
C34 C33 C38 120.8(7) . . ?
C32 C33 C34 118.1(8) . . ?
C32 C33 C38 121.1(8) . . ?
C4 C3 H3 119.1 . . ?
C4 C3 C2 121.9(7) . . ?
C2 C3 H3 119.1 . . ?
C42 C43 C44 177.8(8) . . ?
C47 C46 C45 120.7(8) . . ?
C51 C46 C47 119.1(7) . . ?
C51 C46 C45 120.1(7) . . ?
C27 C28 C29 175.5(9) . . ?
C44 C45 C46 174.5(8) . . ?
O4 C51 C46 118.9(7) . . ?
C50 C51 O4 121.1(7) . . ?
C50 C51 C46 120.0(7) . . ?
C58 C57 C50 175.7(9) . . ?
C72 C73 C74 175.4(10) . . ?
C3 C2 C12 120.6(7) . . ?
C1 C2 C3 119.4(7) . . ?
C1 C2 C12 119.9(7) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.1(7) . . ?
C65 C64 H64 119.4 . . ?
C35 C34 C33 121.5(7) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C29 C30 C31 171.7(8) . . ?
C30 C29 C28 174.2(8) . . ?
C1 C6 C75 117.3(7) . . ?
C5 C6 C1 119.6(7) . . ?
C5 C6 C75 123.1(7) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(7) . . ?
C20 C19 H19 119.0 . . ?
C13 C12 C2 178.6(10) . . ?
O1 C1 C2 119.1(7) . . ?
O1 C1 C6 121.7(7) . . ?
C6 C1 C2 119.1(7) . . ?
C19 C18 C17 117.3(7) . . ?
C19 C18 C23 120.3(7) . . ?
C17 C18 C23 122.2(7) . . ?
O3 C36 C35 120.6(7) . . ?
O3 C36 C31 120.5(7) . . ?
C31 C36 C35 118.9(8) . . ?
C60 C59 C58 176.4(9) . . ?
C57 C58 C59 175.7(9) . . ?
C28 C27 C20 176.3(9) . . ?
C36 C31 C30 119.3(8) . . ?
C36 C31 C32 119.7(7) . . ?
C32 C31 C30 120.7(8) . . ?
C33 C32 C31 121.5(8) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C4 C5 C6 122.7(7) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
O2 C21 C16 120.0(8) . . ?
O2 C21 C20 121.4(7) . . ?
C20 C21 C16 118.5(8) . . ?
C59 C60 C61 172.6(9) . . ?
C74 C75 C6 174.5(9) . . ?
C73 C72 C65 175.9(10) . . ?
C66 C65 C64 120.7(7) . . ?
C66 C65 C72 118.1(7) . . ?
C64 C65 C72 121.2(7) . . ?
C47 C48 C49 117.3(7) . . ?
C47 C48 C53 122.6(7) . . ?
C49 C48 C53 120.1(7) . . ?
C63 C68 C71 111.0(7) . . ?
C70 C68 C63 109.1(7) . . ?
C70 C68 C69 109.6(7) . . ?
C70 C68 C71 109.9(8) . . ?
C69 C68 C63 110.9(7) . . ?
C69 C68 C71 106.3(7) . . ?
C18 C17 H17 119.1 . . ?
C18 C17 C16 121.8(7) . . ?
C16 C17 H17 119.1 . . ?
C50 C49 C48 122.2(8) . . ?
C50 C49 H49 118.9 . . ?
C48 C49 H49 118.9 . . ?
C21 C16 C17 119.5(7) . . ?
C21 C16 C15 120.3(8) . . ?
C15 C16 C17 120.3(8) . . ?
C19 C20 C27 119.7(7) . . ?
C19 C20 C21 120.8(7) . . ?
C21 C20 C27 119.5(7) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
C12 C13 C14 177.3(10) . . ?
C4 C8 C10 109.5(7) . . ?
C4 C8 C11 107.3(6) . . ?
C10 C8 C11 108.0(7) . . ?
C9 C8 C4 113.9(7) . . ?
C9 C8 C10 109.0(7) . . ?
C9 C8 C11 109.0(7) . . ?
C45 C44 C43 176.6(9) . . ?
C56 C53 C48 109.8(6) . . ?
C54 C53 C48 110.4(7) . . ?
C54 C53 C56 108.8(7) . . ?
C55 C53 C48 109.6(7) . . ?
C55 C53 C56 109.2(7) . . ?
C55 C53 C54 109.0(7) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C23 C24 111.5(7) . . ?
C18 C23 C25 109.7(7) . . ?
C25 C23 C24 108.0(7) . . ?
C26 C23 C18 108.7(7) . . ?
C26 C23 C24 109.0(7) . . ?
C26 C23 C25 109.9(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C14 C13 176.5(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C33 C38 C41 109.7(7) . . ?
C39 C38 C33 114.0(7) . . ?
C39 C38 C41 106.7(8) . . ?
C39 C38 C40 108.2(8) . . ?
C40 C38 C33 108.3(7) . . ?
C40 C38 C41 109.9(7) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C15 C16 178.5(10) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 C67 H67A 109.5 . . ?
O5 C67 H67B 109.5 . . ?
O5 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
C76 C77 H77A 108.1 . . ?
C76 C77 H77B 108.1 . . ?
C76 C77 C78 117(2) . . ?
H77A C77 H77B 107.3 . . ?
C78 C77 H77A 108.1 . . ?
C78 C77 H77B 108.1 . . ?
C77 C78 H78A 107.4 . . ?
C77 C78 H78B 107.4 . . ?
C77 C78 C79 120(2) . . ?
H78A C78 H78B 107.0 . . ?
C79 C78 H78A 107.4 . . ?
C79 C78 H78B 107.4 . . ?
C78 C79 H79A 107.3 . . ?
C78 C79 H79B 107.3 . . ?
H79A C79 H79B 106.9 . . ?
C80 C79 C78 120(3) . . ?
C80 C79 H79A 107.3 . . ?
C80 C79 H79B 107.3 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
C82 C81 H81A 110.3 . . ?
C82 C81 H81B 110.3 . . ?
C82 C81 C80 107(3) . . ?
H81A C81 H81B 108.6 . . ?
C80 C81 H81A 110.3 . . ?
C80 C81 H81B 110.3 . . ?
C79 C80 C81 114(3) . . ?
C79 C80 H80A 108.7 . . ?
C79 C80 H80B 108.7 . . ?
C81 C80 H80A 108.7 . . ?
C81 C80 H80B 108.7 . . ?
H80A C80 H80B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 C36 C31 C30 -5.1(10) . . . . ?
O3 C36 C31 C32 -179.3(6) . . . . ?
O5 C66 C61 C62 -177.6(7) . . . . ?
O5 C66 C61 C60 -0.4(12) . . . . ?
O5 C66 C65 C64 176.3(7) . . . . ?
O5 C66 C65 C72 -1.3(12) . . . . ?
O2 C21 C16 C17 178.0(7) . . . . ?
O2 C21 C16 C15 -3.4(12) . . . . ?
O2 C21 C20 C19 -178.6(7) . . . . ?
O2 C21 C20 C27 0.5(12) . . . . ?
C66 C61 C62 C63 3.2(11) . . . . ?
C4 C3 C2 C12 179.6(7) . . . . ?
C4 C3 C2 C1 2.4(11) . . . . ?
C47 C46 C51 O4 178.6(7) . . . . ?
C47 C46 C51 C50 0.4(11) . . . . ?
C47 C48 C49 C50 -0.8(11) . . . . ?
C47 C48 C53 C56 -139.2(8) . . . . ?
C47 C48 C53 C54 -19.2(10) . . . . ?
C47 C48 C53 C55 100.8(9) . . . . ?
C63 C64 C65 C66 -0.5(12) . . . . ?
C63 C64 C65 C72 177.0(8) . . . . ?
C61 C66 C65 C64 0.3(12) . . . . ?
C61 C66 C65 C72 -177.2(7) . . . . ?
C62 C63 C64 C65 2.0(12) . . . . ?
C62 C63 C68 C70 85.2(9) . . . . ?
C62 C63 C68 C69 -154.0(7) . . . . ?
C62 C63 C68 C71 -36.1(11) . . . . ?
C42 C35 C34 C33 170.8(7) . . . . ?
C42 C35 C36 O3 7.8(10) . . . . ?
C42 C35 C36 C31 -173.0(7) . . . . ?
C35 C36 C31 C30 175.8(7) . . . . ?
C35 C36 C31 C32 1.5(10) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C3 C4 C8 C10 -129.2(8) . . . . ?
C3 C4 C8 C9 -6.9(11) . . . . ?
C3 C4 C8 C11 113.7(8) . . . . ?
C3 C2 C1 O1 174.4(7) . . . . ?
C3 C2 C1 C6 -1.8(11) . . . . ?
C46 C47 C48 C49 0.0(11) . . . . ?
C46 C47 C48 C53 -179.2(7) . . . . ?
C45 C46 C51 O4 -5.4(11) . . . . ?
C45 C46 C51 C50 176.5(7) . . . . ?
C51 C50 C49 C48 1.5(12) . . . . ?
C57 C50 C51 O4 8.0(11) . . . . ?
C57 C50 C51 C46 -173.9(7) . . . . ?
C57 C50 C49 C48 174.1(7) . . . . ?
C64 C63 C62 C61 -3.3(11) . . . . ?
C64 C63 C68 C70 -92.9(9) . . . . ?
C64 C63 C68 C69 27.9(11) . . . . ?
C64 C63 C68 C71 145.8(8) . . . . ?
C34 C35 C36 O3 -178.8(6) . . . . ?
C34 C35 C36 C31 0.4(10) . . . . ?
C34 C33 C32 C31 -0.7(10) . . . . ?
C34 C33 C38 C41 42.7(10) . . . . ?
C34 C33 C38 C39 162.2(7) . . . . ?
C34 C33 C38 C40 -77.4(9) . . . . ?
C30 C31 C32 C33 -175.6(7) . . . . ?
C19 C18 C17 C16 -1.8(11) . . . . ?
C19 C18 C23 C24 162.8(7) . . . . ?
C19 C18 C23 C25 43.2(10) . . . . ?
C19 C18 C23 C26 -77.0(9) . . . . ?
C12 C2 C1 O1 -2.7(11) . . . . ?
C12 C2 C1 C6 -179.0(7) . . . . ?
C1 C6 C5 C4 0.8(12) . . . . ?
C18 C19 C20 C27 -178.8(7) . . . . ?
C18 C19 C20 C21 0.3(12) . . . . ?
C18 C17 C16 C21 1.0(12) . . . . ?
C18 C17 C16 C15 -177.6(8) . . . . ?
C36 C35 C34 C33 -2.6(11) . . . . ?
C36 C31 C32 C33 -1.4(10) . . . . ?
C32 C33 C34 C35 2.6(10) . . . . ?
C32 C33 C38 C41 -136.4(8) . . . . ?
C32 C33 C38 C39 -16.9(10) . . . . ?
C32 C33 C38 C40 103.6(9) . . . . ?
C5 C4 C3 C2 -1.4(11) . . . . ?
C5 C4 C8 C10 53.7(9) . . . . ?
C5 C4 C8 C9 176.0(7) . . . . ?
C5 C4 C8 C11 -63.3(10) . . . . ?
C5 C6 C1 O1 -175.9(7) . . . . ?
C5 C6 C1 C2 0.3(12) . . . . ?
C60 C61 C62 C63 -174.0(7) . . . . ?
C75 C6 C1 O1 2.7(11) . . . . ?
C75 C6 C1 C2 178.8(7) . . . . ?
C75 C6 C5 C4 -177.7(7) . . . . ?
C65 C66 C61 C62 -1.7(12) . . . . ?
C65 C66 C61 C60 175.5(8) . . . . ?
C48 C47 C46 C45 -175.8(7) . . . . ?
C48 C47 C46 C51 0.2(11) . . . . ?
C68 C63 C62 C61 178.5(7) . . . . ?
C68 C63 C64 C65 -179.9(7) . . . . ?
C17 C18 C23 C24 -20.7(11) . . . . ?
C17 C18 C23 C25 -140.4(8) . . . . ?
C17 C18 C23 C26 99.4(9) . . . . ?
C49 C50 C51 O4 -179.4(7) . . . . ?
C49 C50 C51 C46 -1.3(11) . . . . ?
C49 C48 C53 C56 41.7(10) . . . . ?
C49 C48 C53 C54 161.7(7) . . . . ?
C49 C48 C53 C55 -78.3(9) . . . . ?
C16 C21 C20 C19 -1.2(12) . . . . ?
C16 C21 C20 C27 177.9(7) . . . . ?
C20 C19 C18 C17 1.2(11) . . . . ?
C20 C19 C18 C23 177.8(7) . . . . ?
C20 C21 C16 C17 0.6(12) . . . . ?
C20 C21 C16 C15 179.2(8) . . . . ?
C8 C4 C3 C2 -178.5(7) . . . . ?
C8 C4 C5 C6 176.9(7) . . . . ?
C53 C48 C49 C50 178.3(7) . . . . ?
C23 C18 C17 C16 -178.3(7) . . . . ?
C38 C33 C34 C35 -176.5(6) . . . . ?
C38 C33 C32 C31 178.4(6) . . . . ?
C37 O3 C36 C35 -92.5(8) . . . . ?
C37 O3 C36 C31 88.3(8) . . . . ?
C22 O2 C21 C16 106.9(9) . . . . ?
C22 O2 C21 C20 -75.7(10) . . . . ?
C7 O1 C1 C2 102.5(9) . . . . ?
C7 O1 C1 C6 -81.4(9) . . . . ?
C52 O4 C51 C50 -97.8(9) . . . . ?
C52 O4 C51 C46 84.0(9) . . . . ?
C67 O5 C66 C61 -91.0(9) . . . . ?
C67 O5 C66 C65 93.1(10) . . . . ?
C76 C77 C78 C79 -175(2) . . . . ?
C77 C78 C79 C80 -177(2) . . . . ?
C78 C79 C80 C81 178(2) . . . . ?
C82 C81 C80 C79 177(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
