# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga528
_database_code_depnum_ccdc_archive 'CCDC 2201564'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_ga528               
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The X-ray data were collected from the only very small and poor crystal. 
;
_vrf_PLAT020_ga528               
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.241 Report
RESPONSE: The X-ray data were collected from the only very small and poor crystal.
;
# Added during the CSD deposition process: Monday 15 August 2022 04:57 PM
# end Validation Reply Form

_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H26 O4'
_chemical_formula_sum            'C27 H26 O4'
_chemical_formula_weight         414.48
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.8623(12)
_cell_length_b                   7.7799(5)
_cell_length_c                   29.4405(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4320.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3205
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      24.90
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1052 before and 0.0798 after correction.
The Ratio of minimum to maximum transmission is 0.8796.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2406
_diffrn_reflns_av_unetI/netI     0.1305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37920
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.054
_diffrn_reflns_theta_max         25.054
_diffrn_reflns_theta_min         2.159
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1972
_reflns_number_total             3830
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.1243
_refine_ls_restrained_S_all      1.085
_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)+(0.0818P)²+14.6323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.2816
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O002-C4 = O002-C00R = O002-C18
 1.45 with sigma of 0.01
 C16-C00R = C4-C19 = C18-C1 = C3-C1 = C17-C16 = C2-C19
 1.52 with sigma of 0.01
 C18-C3
 2.55 with sigma of 0.02
 C00R-C17
 2.55 with sigma of 0.02
 C4-C2
 2.55 with sigma of 0.02
 C10-C00M \\sim C00M-C0
 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C9) = Uanis(C8) = Uanis(C7) = Uanis(C12) = Uanis(C11) =
Uanis(C10) = Uanis(C15) = Uanis(C14) = Uanis(C13) = Uanis(C6) = Uanis(C5)
Uanis(C00R) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C16) =
Uanis(C17) = Uanis(C18) = Uanis(C19)
4. Others
 Fixed Sof: C0(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C12(0.5)
 H12(0.5) C11(0.5) H11(0.5) C00R(0.2) H00N(0.2) H00O(0.2) C1(0.5) H1A(0.5)
 H1B(0.5) C2(0.3) H2A(0.3) H2B(0.3) H2C(0.3) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C4(0.3) H4A(0.3) H4B(0.3) C10(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5)
 C13(0.5) H13(0.5) C6(0.5) H6(0.5) C5(0.5) H5(0.5) C16(0.2) H16A(0.2) H16B(0.2)
 C17(0.2) H17A(0.2) H17B(0.2) H17C(0.2) C18(0.5) H18A(0.5) H18B(0.5) C19(0.3)
 H19A(0.3) H19B(0.3)
5.a Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00D(H00E,H00F), C00K(H00K,H00L), C00R(H00N,H00O), C1(H1A,
 H1B), C4(H4A,H4B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B)
5.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00D), C00E(H00G), C00G(H00H), C00H(H00I), C00I(H00J),
 C00L(H00M), C9(H9), C8(H8), C7(H7), C12(H12), C11(H11), C15(H15), C14(H14),
 C13(H13), C6(H6), C5(H5)
5.c Fitted hexagon refined as free rotating group:
 C0(C9,C8,C7,C12,C11), C10(C15,C14,C13,C6,C5)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.37670(19) 0.4221(5) 0.68104(13) 0.0288(10) Uani 1 1 d . . . . .
O002 O 0.3943(2) 0.7377(6) 0.83178(14) 0.0377(12) Uani 1 1 d D . . . .
O003 O 0.3620(3) 0.2690(7) 0.59807(16) 0.0599(16) Uani 1 1 d . . . . .
O004 O 0.2861(3) 0.1900(8) 0.53020(17) 0.0655(17) Uani 1 1 d . . . . .
C005 C 0.4071(3) 0.5654(8) 0.82242(18) 0.0287(15) Uani 1 1 d . . . . .
C006 C 0.3878(3) 0.5979(8) 0.68825(19) 0.0251(14) Uani 1 1 d . . . . .
C007 C 0.4621(3) 0.4797(8) 0.84433(18) 0.0262(15) Uani 1 1 d . . . . .
C008 C 0.3643(3) 0.4815(8) 0.7906(2) 0.0267(15) Uani 1 1 d . . . . .
C009 C 0.4370(3) 0.6805(8) 0.6604(2) 0.0282(15) Uani 1 1 d . . . . .
C00A C 0.4707(3) 0.3056(9) 0.8370(2) 0.0340(16) Uani 1 1 d . . . . .
H00A H 0.506938 0.246068 0.852313 0.041 Uiso 1 1 calc R U . . .
C00B C 0.3138(3) 0.5823(8) 0.7607(2) 0.0301(15) Uani 1 1 d . . . . .
H00B H 0.286489 0.662790 0.779438 0.036 Uiso 1 1 calc R U . . .
H00C H 0.280382 0.503216 0.746111 0.036 Uiso 1 1 calc R U . . .
C00C C 0.3751(3) 0.3054(8) 0.7841(2) 0.0319(16) Uani 1 1 d . . . . .
H00D H 0.346493 0.245941 0.763177 0.038 Uiso 1 1 calc R U . . .
C00D C 0.4837(3) 0.5806(8) 0.62854(18) 0.0284(15) Uani 1 1 d . . . . .
H00E H 0.507913 0.659547 0.607773 0.034 Uiso 1 1 calc R U . . .
H00F H 0.454714 0.501661 0.610407 0.034 Uiso 1 1 calc R U . . .
C00E C 0.3655(3) 0.8573(8) 0.7290(2) 0.0331(16) Uani 1 1 d . . . . .
H00G H 0.342389 0.916552 0.752526 0.040 Uiso 1 1 calc R U . . .
C00F C 0.3545(3) 0.6816(8) 0.7245(2) 0.0264(15) Uani 1 1 d . . . . .
C00G C 0.4265(3) 0.2176(9) 0.8074(2) 0.0354(16) Uani 1 1 d . . . . .
H00H H 0.431791 0.098465 0.803400 0.042 Uiso 1 1 calc R U . . .
C00H C 0.4452(3) 0.8570(9) 0.6662(2) 0.0363(17) Uani 1 1 d . . . . .
H00I H 0.475983 0.917056 0.646779 0.044 Uiso 1 1 calc R U . . .
C00I C 0.4092(3) 0.9476(9) 0.6998(2) 0.0350(17) Uani 1 1 d . . . . .
H00J H 0.414459 1.067260 0.702647 0.042 Uiso 1 1 calc R U . . .
C00J C 0.3063(4) 0.3137(9) 0.6178(2) 0.0391(17) Uani 1 1 d . . . . .
C00K C 0.3079(3) 0.3795(9) 0.6652(2) 0.0378(17) Uani 1 1 d . . . . .
H00K H 0.277846 0.482015 0.667061 0.045 Uiso 1 1 calc R U . . .
H00L H 0.287557 0.292262 0.685354 0.045 Uiso 1 1 calc R U . . .
C00L C 0.2379(4) 0.2998(9) 0.5966(2) 0.0419(19) Uani 1 1 d . . . . .
H00M H 0.197284 0.332058 0.613032 0.050 Uiso 1 1 calc R U . . .
C00M C 0.2306(4) 0.2422(9) 0.5542(2) 0.0437(19) Uani 1 1 d D . . . .
C0 C 0.1601(5) 0.225(2) 0.5319(6) 0.0563(13) Uani 0.5 1 d DG . P A 1
C9 C 0.1483(4) 0.1030(18) 0.4983(5) 0.0563(13) Uani 0.5 1 d G . P A 1
H9 H 0.185201 0.029192 0.489301 0.068 Uiso 0.5 1 calc R U P A 1
C8 C 0.0820(5) 0.0900(15) 0.4780(3) 0.0563(13) Uani 0.5 1 d G . P A 1
H8 H 0.074071 0.007398 0.455229 0.068 Uiso 0.5 1 calc R U P A 1
C7 C 0.0275(3) 0.1992(16) 0.4912(3) 0.0563(13) Uani 0.5 1 d G . P A 1
H7 H -0.017315 0.190447 0.477488 0.068 Uiso 0.5 1 calc R U P A 1
C12 C 0.0393(6) 0.3214(19) 0.5248(4) 0.0563(13) Uani 0.5 1 d G . P A 1
H12 H 0.002427 0.395290 0.533821 0.068 Uiso 0.5 1 calc R U P A 1
C11 C 0.1056(8) 0.334(2) 0.5452(6) 0.0563(13) Uani 0.5 1 d G . P A 1
H11 H 0.113557 0.417086 0.567893 0.068 Uiso 0.5 1 calc R U P A 1
C00R C 0.3305(13) 0.794(7) 0.8550(13) 0.090(4) Uani 0.2 1 d D . P B 3
H00N H 0.299532 0.697059 0.862540 0.108 Uiso 0.2 1 calc R U P B 3
H00O H 0.303927 0.877743 0.836800 0.108 Uiso 0.2 1 calc R U P B 3
C1 C 0.3133(11) 0.920(3) 0.8788(7) 0.090(4) Uani 0.5 1 d D . P B 1
H1A H 0.265115 0.913347 0.891145 0.108 Uiso 0.5 1 calc R U P B 1
H1B H 0.311754 0.993376 0.851659 0.108 Uiso 0.5 1 calc R U P B 1
C2 C 0.286(2) 0.975(5) 0.9175(10) 0.090(4) Uani 0.3 1 d D . P B 2
H2A H 0.239682 0.936078 0.907430 0.135 Uiso 0.3 1 calc R U P B 2
H2B H 0.284162 1.097064 0.923949 0.135 Uiso 0.3 1 calc R U P B 2
H2C H 0.299275 0.913061 0.944847 0.135 Uiso 0.3 1 calc R U P B 2
C3 C 0.3617(11) 1.002(2) 0.9138(6) 0.090(4) Uani 0.5 1 d D . P B 1
H3A H 0.410620 0.989795 0.904019 0.135 Uiso 0.5 1 calc R U P B 1
H3B H 0.355442 0.944359 0.942761 0.135 Uiso 0.5 1 calc R U P B 1
H3C H 0.350184 1.122472 0.916913 0.135 Uiso 0.5 1 calc R U P B 1
C4 C 0.347(3) 0.751(5) 0.8702(18) 0.090(4) Uani 0.3 1 d D . P B 2
H4A H 0.365911 0.689304 0.896475 0.108 Uiso 0.3 1 calc R U P B 2
H4B H 0.300153 0.702606 0.862732 0.108 Uiso 0.3 1 calc R U P B 2
C10 C 0.1630(6) 0.230(2) 0.5283(6) 0.0563(13) Uani 0.5 1 d DG . P A 2
C15 C 0.1645(4) 0.1330(18) 0.4887(5) 0.0563(13) Uani 0.5 1 d G . P A 2
H15 H 0.206255 0.075882 0.480036 0.068 Uiso 0.5 1 calc R U P A 2
C14 C 0.1041(5) 0.1206(16) 0.4618(3) 0.0563(13) Uani 0.5 1 d G . P A 2
H14 H 0.105094 0.055086 0.434951 0.068 Uiso 0.5 1 calc R U P A 2
C13 C 0.0423(4) 0.2050(17) 0.4745(3) 0.0563(13) Uani 0.5 1 d G . P A 2
H13 H 0.001489 0.196643 0.456352 0.068 Uiso 0.5 1 calc R U P A 2
C6 C 0.0408(6) 0.302(2) 0.5142(4) 0.0563(13) Uani 0.5 1 d G . P A 2
H6 H -0.000957 0.358998 0.522838 0.068 Uiso 0.5 1 calc R U P A 2
C5 C 0.1012(8) 0.314(2) 0.5411(5) 0.0563(13) Uani 0.5 1 d G . P A 2
H5 H 0.100203 0.379796 0.567923 0.068 Uiso 0.5 1 calc R U P A 2
C16 C 0.362(2) 0.876(7) 0.8974(14) 0.090(4) Uani 0.2 1 d D . P B 3
H16A H 0.394681 0.966935 0.888382 0.108 Uiso 0.2 1 calc R U P B 3
H16B H 0.388201 0.789264 0.914342 0.108 Uiso 0.2 1 calc R U P B 3
C17 C 0.305(3) 0.952(8) 0.9280(13) 0.090(4) Uani 0.2 1 d D . P B 3
H17A H 0.258393 0.917266 0.917386 0.135 Uiso 0.2 1 calc R U P B 3
H17B H 0.308153 1.076843 0.927393 0.135 Uiso 0.2 1 calc R U P B 3
H17C H 0.311851 0.911925 0.958856 0.135 Uiso 0.2 1 calc R U P B 3
C18 C 0.3380(16) 0.743(3) 0.8657(11) 0.090(4) Uani 0.5 1 d D . P B 1
H18A H 0.354688 0.684623 0.893135 0.108 Uiso 0.5 1 calc R U P B 1
H18B H 0.297237 0.678774 0.854094 0.108 Uiso 0.5 1 calc R U P B 1
C19 C 0.340(2) 0.941(5) 0.8806(13) 0.090(4) Uani 0.3 1 d D . P B 2
H19A H 0.326365 1.002446 0.852921 0.108 Uiso 0.3 1 calc R U P B 2
H19B H 0.386473 0.985205 0.890279 0.108 Uiso 0.3 1 calc R U P B 2
H004 H 0.333(4) 0.201(10) 0.549(3) 0.08(3) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C006 1.400(7) . ?
O001 C00K 1.418(7) . ?
O002 C005 1.389(7) . ?
O002 C00R 1.452(10) . ?
O002 C4 1.449(10) . ?
O002 C18 1.458(9) . ?
O003 C00J 1.249(8) . ?
O004 C00M 1.327(8) . ?
O004 H004 1.04(8) . ?
C005 C007 1.392(8) . ?
C005 C008 1.398(8) . ?
C006 C009 1.396(8) . ?
C006 C00F 1.398(8) . ?
C007 C00A 1.381(9) . ?
C007 C00D 1.516(8) 3_656 ?
C008 C00B 1.516(8) . ?
C008 C00C 1.398(9) . ?
C009 C00D 1.503(8) . ?
C009 C00H 1.392(9) . ?
C00A H00A 0.9400 . ?
C00A C00G 1.387(9) . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00B C00F 1.526(8) . ?
C00C H00D 0.9400 . ?
C00C C00G 1.371(9) . ?
C00D H00E 0.9800 . ?
C00D H00F 0.9800 . ?
C00E H00G 0.9400 . ?
C00E C00F 1.389(9) . ?
C00E C00I 1.382(9) . ?
C00G H00H 0.9400 . ?
C00H H00I 0.9400 . ?
C00H C00I 1.392(9) . ?
C00I H00J 0.9400 . ?
C00J C00K 1.486(9) . ?
C00J C00L 1.438(9) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00L H00M 0.9400 . ?
C00L C00M 1.334(9) . ?
C00M C0 1.489(8) . ?
C00M C10 1.488(8) . ?
C0 C9 1.3900 . ?
C0 C11 1.3900 . ?
C9 H9 0.9400 . ?
C9 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C7 1.3900 . ?
C7 H7 0.9400 . ?
C7 C12 1.3900 . ?
C12 H12 0.9400 . ?
C12 C11 1.3900 . ?
C11 H11 0.9400 . ?
C00R H00N 0.9800 . ?
C00R H00O 0.9800 . ?
C00R C16 1.518(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 C3 1.515(10) . ?
C1 C18 1.504(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 C19 1.517(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 C19 1.512(10) . ?
C10 C15 1.3900 . ?
C10 C5 1.3900 . ?
C15 H15 0.9400 . ?
C15 C14 1.3900 . ?
C14 H14 0.9400 . ?
C14 C13 1.3900 . ?
C13 H13 0.9400 . ?
C13 C6 1.3900 . ?
C6 H6 0.9400 . ?
C6 C5 1.3900 . ?
C5 H5 0.9400 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C17 1.520(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 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
C006 O001 C00K 114.5(5) . . ?
C005 O002 C00R 122(2) . . ?
C005 O002 C4 109.4(16) . . ?
C005 O002 C18 107.0(10) . . ?
C00M O004 H004 111(4) . . ?
O002 C005 C007 120.0(5) . . ?
O002 C005 C008 118.9(6) . . ?
C007 C005 C008 121.1(6) . . ?
C009 C006 O001 117.4(5) . . ?
C009 C006 C00F 122.1(6) . . ?
C00F C006 O001 120.2(6) . . ?
C005 C007 C00D 119.9(6) . 3_656 ?
C00A C007 C005 119.0(6) . . ?
C00A C007 C00D 120.7(6) . 3_656 ?
C005 C008 C00B 120.7(6) . . ?
C005 C008 C00C 117.8(6) . . ?
C00C C008 C00B 121.2(6) . . ?
C006 C009 C00D 121.2(6) . . ?
C00H C009 C006 117.1(6) . . ?
C00H C009 C00D 121.5(6) . . ?
C007 C00A H00A 119.6 . . ?
C007 C00A C00G 120.8(6) . . ?
C00G C00A H00A 119.6 . . ?
C008 C00B H00B 109.5 . . ?
C008 C00B H00C 109.5 . . ?
C008 C00B C00F 110.6(4) . . ?
H00B C00B H00C 108.1 . . ?
C00F C00B H00B 109.5 . . ?
C00F C00B H00C 109.5 . . ?
C008 C00C H00D 119.3 . . ?
C00G C00C C008 121.4(6) . . ?
C00G C00C H00D 119.3 . . ?
C007 C00D H00E 109.8 3_656 . ?
C007 C00D H00F 109.8 3_656 . ?
C009 C00D C007 109.5(4) . 3_656 ?
C009 C00D H00E 109.8 . . ?
C009 C00D H00F 109.8 . . ?
H00E C00D H00F 108.2 . . ?
C00F C00E H00G 119.0 . . ?
C00I C00E H00G 119.0 . . ?
C00I C00E C00F 122.0(6) . . ?
C006 C00F C00B 121.6(6) . . ?
C00E C00F C006 117.7(6) . . ?
C00E C00F C00B 120.4(6) . . ?
C00A C00G H00H 120.2 . . ?
C00C C00G C00A 119.6(6) . . ?
C00C C00G H00H 120.2 . . ?
C009 C00H H00I 118.9 . . ?
C00I C00H C009 122.2(6) . . ?
C00I C00H H00I 118.9 . . ?
C00E C00I C00H 118.4(6) . . ?
C00E C00I H00J 120.8 . . ?
C00H C00I H00J 120.8 . . ?
O003 C00J C00K 121.1(6) . . ?
O003 C00J C00L 122.1(6) . . ?
C00L C00J C00K 116.9(6) . . ?
O001 C00K C00J 114.1(5) . . ?
O001 C00K H00K 108.7 . . ?
O001 C00K H00L 108.7 . . ?
C00J C00K H00K 108.7 . . ?
C00J C00K H00L 108.7 . . ?
H00K C00K H00L 107.6 . . ?
C00J C00L H00M 119.2 . . ?
C00M C00L C00J 121.6(7) . . ?
C00M C00L H00M 119.2 . . ?
O004 C00M C00L 121.3(7) . . ?
O004 C00M C0 116.3(9) . . ?
O004 C00M C10 112.6(9) . . ?
C00L C00M C0 122.3(10) . . ?
C00L C00M C10 126.1(10) . . ?
C9 C0 C00M 121.2(11) . . ?
C9 C0 C11 120.0 . . ?
C11 C0 C00M 118.8(11) . . ?
C0 C9 H9 120.0 . . ?
C0 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C12 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C0 C11 H11 120.0 . . ?
C12 C11 C0 120.0 . . ?
C12 C11 H11 120.0 . . ?
O002 C00R H00N 111.5 . . ?
O002 C00R H00O 111.5 . . ?
O002 C00R C16 101(2) . . ?
H00N C00R H00O 109.3 . . ?
C16 C00R H00N 111.5 . . ?
C16 C00R H00O 111.5 . . ?
H1A C1 H1B 108.0 . . ?
C3 C1 H1A 109.3 . . ?
C3 C1 H1B 109.3 . . ?
C18 C1 H1A 109.3 . . ?
C18 C1 H1B 109.3 . . ?
C18 C1 C3 111.6(14) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C19 C2 H2A 109.5 . . ?
C19 C2 H2B 109.5 . . ?
C19 C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O002 C4 H4A 110.5 . . ?
O002 C4 H4B 110.5 . . ?
O002 C4 C19 106(2) . . ?
H4A C4 H4B 108.7 . . ?
C19 C4 H4A 110.5 . . ?
C19 C4 H4B 110.5 . . ?
C15 C10 C00M 116.6(11) . . ?
C15 C10 C5 120.0 . . ?
C5 C10 C00M 123.4(11) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C6 120.0 . . ?
C6 C13 H13 120.0 . . ?
C13 C6 H6 120.0 . . ?
C5 C6 C13 120.0 . . ?
C5 C6 H6 120.0 . . ?
C10 C5 H5 120.0 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 H5 120.0 . . ?
C00R C16 H16A 109.1 . . ?
C00R C16 H16B 109.1 . . ?
C00R C16 C17 112.4(15) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O002 C18 C1 115.4(15) . . ?
O002 C18 H18A 108.4 . . ?
O002 C18 H18B 108.4 . . ?
C1 C18 H18A 108.4 . . ?
C1 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C2 C19 H19A 109.3 . . ?
C2 C19 H19B 109.3 . . ?
C4 C19 C2 111.6(15) . . ?
C4 C19 H19A 109.3 . . ?
C4 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?

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
O001 C006 C009 C00D -8.5(8) . . . . ?
O001 C006 C009 C00H 176.8(5) . . . . ?
O001 C006 C00F C00B 8.4(8) . . . . ?
O001 C006 C00F C00E -177.7(5) . . . . ?
O002 C005 C007 C00A 175.3(5) . . . . ?
O002 C005 C007 C00D -11.4(8) . . . 3_656 ?
O002 C005 C008 C00B 11.0(8) . . . . ?
O002 C005 C008 C00C -175.8(5) . . . . ?
O002 C00R C16 C17 178(4) . . . . ?
O002 C4 C19 C2 174(5) . . . . ?
O003 C00J C00K O001 13.4(10) . . . . ?
O003 C00J C00L C00M -1.7(11) . . . . ?
O004 C00M C0 C9 25.7(15) . . . . ?
O004 C00M C0 C11 -154.2(7) . . . . ?
O004 C00M C10 C15 14.0(14) . . . . ?
O004 C00M C10 C5 -163.5(7) . . . . ?
C005 O002 C00R C16 119(3) . . . . ?
C005 O002 C4 C19 175(3) . . . . ?
C005 O002 C18 C1 -176.9(19) . . . . ?
C005 C007 C00A C00G 1.7(9) . . . . ?
C005 C008 C00B C00F 72.7(7) . . . . ?
C005 C008 C00C C00G -0.9(9) . . . . ?
C006 O001 C00K C00J 112.1(6) . . . . ?
C006 C009 C00D C007 -70.3(7) . . . 3_656 ?
C006 C009 C00H C00I 3.5(9) . . . . ?
C007 C005 C008 C00B -168.6(5) . . . . ?
C007 C005 C008 C00C 4.7(8) . . . . ?
C007 C00A C00G C00C 2.0(9) . . . . ?
C008 C005 C007 C00A -5.1(8) . . . . ?
C008 C005 C007 C00D 168.1(5) . . . 3_656 ?
C008 C00B C00F C006 70.6(7) . . . . ?
C008 C00B C00F C00E -103.1(6) . . . . ?
C008 C00C C00G C00A -2.4(9) . . . . ?
C009 C006 C00F C00B -166.4(5) . . . . ?
C009 C006 C00F C00E 7.5(8) . . . . ?
C009 C00H C00I C00E 1.7(9) . . . . ?
C00B C008 C00C C00G 172.4(5) . . . . ?
C00C C008 C00B C00F -100.3(7) . . . . ?
C00D C007 C00A C00G -171.5(5) 3_656 . . . ?
C00D C009 C00H C00I -171.2(5) . . . . ?
C00F C006 C009 C00D 166.5(5) . . . . ?
C00F C006 C009 C00H -8.3(8) . . . . ?
C00F C00E C00I C00H -2.5(9) . . . . ?
C00H C009 C00D C007 104.2(7) . . . 3_656 ?
C00I C00E C00F C006 -1.9(9) . . . . ?
C00I C00E C00F C00B 172.0(5) . . . . ?
C00J C00L C00M O004 2.2(11) . . . . ?
C00J C00L C00M C0 179.3(10) . . . . ?
C00J C00L C00M C10 -177.2(10) . . . . ?
C00K O001 C006 C009 -114.3(6) . . . . ?
C00K O001 C006 C00F 70.7(6) . . . . ?
C00K C00J C00L C00M 180.0(7) . . . . ?
C00L C00J C00K O001 -168.2(6) . . . . ?
C00L C00M C0 C9 -151.6(9) . . . . ?
C00L C00M C0 C11 28.5(12) . . . . ?
C00L C00M C10 C15 -166.5(8) . . . . ?
C00L C00M C10 C5 15.9(14) . . . . ?
C00M C0 C9 C8 -179.9(14) . . . . ?
C00M C0 C11 C12 179.9(14) . . . . ?
C00M C10 C15 C14 -177.6(13) . . . . ?
C00M C10 C5 C6 177.4(14) . . . . ?
C0 C9 C8 C7 0.0 . . . . ?
C9 C0 C11 C12 0.0 . . . . ?
C9 C8 C7 C12 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C7 C12 C11 C0 0.0 . . . . ?
C11 C0 C9 C8 0.0 . . . . ?
C00R O002 C005 C007 -112(2) . . . . ?
C00R O002 C005 C008 68(2) . . . . ?
C3 C1 C18 O002 -82(3) . . . . ?
C4 O002 C005 C007 -88(3) . . . . ?
C4 O002 C005 C008 93(3) . . . . ?
C10 C15 C14 C13 0.0 . . . . ?
C15 C10 C5 C6 0.0 . . . . ?
C15 C14 C13 C6 0.0 . . . . ?
C14 C13 C6 C5 0.0 . . . . ?
C13 C6 C5 C10 0.0 . . . . ?
C5 C10 C15 C14 0.0 . . . . ?
C18 O002 C005 C007 -96.5(18) . . . . ?
C18 O002 C005 C008 83.9(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_ga551a1_0m
_database_code_depnum_ccdc_archive 'CCDC 2201565'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 O8'
_chemical_formula_sum            'C46 H48 O8'
_chemical_formula_weight         728.84
_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/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                   9.0719(3)
_cell_length_b                   38.9659(14)
_cell_length_c                   12.0650(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.9300(10)
_cell_angle_gamma                90
_cell_volume                     3956.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1530 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.9594.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.091
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7292
_reflns_number_total             8600
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8600
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.043
_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)+(0.0385P)²+1.5024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-C01C \\sim O007-C01C
 with sigma of 0.003
 O1-C01C \\sim O008-C01C
 with sigma of 0.003
 O2-C1 \\sim O007-C01H
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O008) = Uanis(O1)
4. Others
 Fixed Sof: O007(0.85) O008(0.15) C01H(0.85) H01V(0.85) H01W(0.85) C01I(0.85)
 H01X(0.85) H01Y(0.85) H(0.85) C1(0.15) H1A(0.15) H1B(0.15) O2(0.15) C5(0.15)
 H5A(0.15) H5B(0.15) H5C(0.15) O1(0.85)
5.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00K(H00C,H00D), C00S(H00E,H00F), C00W(H00G,H00H), C00Z(H00I,
 H00J), C010(H01A,H01B), C011(H01C,H01D), C013(H01E,H01F), C016(H01G,H01H),
 C019(H01I,H01J), C01A(H01K,H01L), C01B(H01M,H01N), C01D(H01O,H01P), C01H(H01V,
 H01W), C1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00U(H00U), C00Y(H00Y), C012(H012), C014(H014), C015(H015), C017(H017)
5.c Idealised Me refined as rotating group:
 C01G(H01S,H01T,H01U), C01I(H01X,H01Y,H), C5(H5A,H5B,H5C)
5.d :
 C01E(H01Q), C01F(H01R)
;
_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
O001 O 0.37599(10) 0.30140(2) 0.67684(7) 0.02171(18) Uani 1 1 d . . . . .
O002 O 0.31806(10) 0.44643(2) 0.54352(7) 0.02257(19) Uani 1 1 d . . . . .
O003 O 0.26353(10) 0.35023(2) 0.28657(7) 0.02249(19) Uani 1 1 d . . . . .
O004 O 0.52267(10) 0.38362(2) 0.69482(8) 0.0274(2) Uani 1 1 d . . . . .
O005 O 0.06252(11) 0.50296(3) 0.78358(9) 0.0350(2) Uani 1 1 d . . . . .
O006 O 0.30428(12) 0.51020(3) 0.92688(9) 0.0388(3) Uani 1 1 d . . . . .
O007 O 0.4451(2) 0.32558(3) 1.03531(12) 0.0387(3) Uani 0.85 1 d D . P A 1
O008 O 0.484(6) 0.2672(7) 1.003(4) 0.0540(9) Uani 0.15 1 d D . P A 2
C009 C 0.47563(14) 0.30283(3) 0.61298(10) 0.0191(2) Uani 1 1 d . . . . .
C00A C 0.40831(15) 0.29707(3) 0.48954(10) 0.0198(2) Uani 1 1 d . . . . .
C00B C 0.17493(14) 0.35567(3) 0.35769(10) 0.0203(2) Uani 1 1 d . . . . .
C00C C 0.41746(15) 0.43678(3) 0.48481(11) 0.0207(2) Uani 1 1 d . . . . .
C00D C 0.12237(14) 0.38887(3) 0.36603(11) 0.0221(2) Uani 1 1 d . . . . .
C00E C 0.63581(15) 0.31072(3) 0.67130(10) 0.0214(2) Uani 1 1 d . . . . .
C00F C 0.23006(15) 0.29376(3) 0.42684(11) 0.0223(3) Uani 1 1 d . . . . .
H00A H 0.189013 0.276877 0.469537 0.027 Uiso 1 1 calc R U . . .
H00B H 0.204524 0.285360 0.344308 0.027 Uiso 1 1 calc R U . . .
C00G C 0.77643(15) 0.35745(3) 0.81157(10) 0.0228(3) Uani 1 1 d . . . . .
C00H C 0.58153(15) 0.43769(3) 0.54657(11) 0.0227(3) Uani 1 1 d . . . . .
C00I C 0.68530(14) 0.38605(3) 0.75692(11) 0.0219(2) Uani 1 1 d . . . . .
C00J C 0.34956(15) 0.42518(3) 0.36662(11) 0.0215(2) Uani 1 1 d . . . . .
C00K C 0.17204(15) 0.41906(3) 0.30834(11) 0.0232(3) Uani 1 1 d . . . . .
H00C H 0.143262 0.414422 0.222114 0.028 Uiso 1 1 calc R U . . .
H00D H 0.114426 0.439909 0.316297 0.028 Uiso 1 1 calc R U . . .
C00L C 0.50902(16) 0.29691(3) 0.42635(11) 0.0233(3) Uani 1 1 d . . . . .
H00L H 0.466651 0.292535 0.342847 0.028 Uiso 1 1 calc R U . . .
C00M C 0.15093(14) 0.32823(3) 0.42355(11) 0.0217(2) Uani 1 1 d . . . . .
C00N C 0.73226(15) 0.31047(3) 0.60453(12) 0.0253(3) Uani 1 1 d . . . . .
H00N H 0.842262 0.315467 0.642637 0.030 Uiso 1 1 calc R U . . .
C00O C 0.67047(16) 0.30306(3) 0.48366(12) 0.0265(3) Uani 1 1 d . . . . .
H00O H 0.738481 0.302188 0.439977 0.032 Uiso 1 1 calc R U . . .
C00P C 0.06010(15) 0.33440(3) 0.49257(12) 0.0275(3) Uani 1 1 d . . . . .
H00P H 0.040026 0.316142 0.537186 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.45144(16) 0.41673(3) 0.30849(11) 0.0251(3) Uani 1 1 d . . . . .
H00Q H 0.408088 0.409528 0.227441 0.030 Uiso 1 1 calc R U . . .
C00R C 0.03225(15) 0.39376(3) 0.43631(12) 0.0277(3) Uani 1 1 d . . . . .
H00R H -0.006695 0.416026 0.442458 0.033 Uiso 1 1 calc R U . . .
C00S C 0.16999(17) 0.34692(3) 0.16147(11) 0.0281(3) Uani 1 1 d . . . . .
H00E H 0.227518 0.357560 0.114840 0.034 Uiso 1 1 calc R U . . .
H00F H 0.068464 0.359384 0.142769 0.034 Uiso 1 1 calc R U . . .
C00T C 0.75536(15) 0.41753(3) 0.75035(11) 0.0242(3) Uani 1 1 d . . . . .
C00U C 0.94047(16) 0.36172(4) 0.86554(11) 0.0286(3) Uani 1 1 d . . . . .
H00U H 1.004705 0.342768 0.904662 0.034 Uiso 1 1 calc R U . . .
C00V C 0.20512(16) 0.50291(3) 0.81515(11) 0.0258(3) Uani 1 1 d . . . . .
C00W C 0.70414(16) 0.32191(3) 0.80149(11) 0.0250(3) Uani 1 1 d . . . . .
H00G H 0.618980 0.322178 0.834178 0.030 Uiso 1 1 calc R U . . .
H00H H 0.786566 0.305382 0.848696 0.030 Uiso 1 1 calc R U . . .
C00X C 0.13653(17) 0.31089(3) 0.12584(11) 0.0297(3) Uani 1 1 d . . . . .
C00Y C 0.67891(16) 0.42842(3) 0.48563(12) 0.0270(3) Uani 1 1 d . . . . .
H00Y H 0.791019 0.428798 0.526249 0.032 Uiso 1 1 calc R U . . .
C00Z C 0.18880(15) 0.49177(3) 0.60614(11) 0.0260(3) Uani 1 1 d . . . . .
H00I H 0.105566 0.474341 0.596733 0.031 Uiso 1 1 calc R U . . .
H00J H 0.135265 0.514119 0.579830 0.031 Uiso 1 1 calc R U . . .
C010 C 0.29529(15) 0.49420(4) 0.73707(11) 0.0273(3) Uani 1 1 d . . . . .
H01A H 0.350448 0.472007 0.763212 0.033 Uiso 1 1 calc R U . . .
H01B H 0.377160 0.511993 0.746950 0.033 Uiso 1 1 calc R U . . .
C011 C 0.65350(16) 0.44660(3) 0.67851(11) 0.0261(3) Uani 1 1 d . . . . .
H01C H 0.719130 0.467560 0.689637 0.031 Uiso 1 1 calc R U . . .
H01D H 0.567366 0.451445 0.707977 0.031 Uiso 1 1 calc R U . . .
C012 C -0.00146(16) 0.36665(4) 0.49737(13) 0.0313(3) Uani 1 1 d . . . . .
H012 H -0.066578 0.370176 0.542389 0.038 Uiso 1 1 calc R U . . .
C013 C 0.27746(16) 0.48232(3) 0.52649(12) 0.0261(3) Uani 1 1 d . . . . .
H01E H 0.209992 0.486739 0.441857 0.031 Uiso 1 1 calc R U . . .
H01F H 0.375103 0.496341 0.547296 0.031 Uiso 1 1 calc R U . . .
C014 C 0.61501(16) 0.41864(3) 0.36675(12) 0.0287(3) Uani 1 1 d . . . . .
H014 H 0.682879 0.413276 0.325324 0.034 Uiso 1 1 calc R U . . .
C015 C 1.01191(16) 0.39302(4) 0.86338(12) 0.0323(3) Uani 1 1 d . . . . .
H015 H 1.123717 0.395517 0.902077 0.039 Uiso 1 1 calc R U . . .
C016 C 0.26856(17) 0.29569(4) 0.87151(12) 0.0320(3) Uani 1 1 d . . . . .
H01G H 0.262861 0.317984 0.830766 0.038 Uiso 1 1 calc R U . . .
H01H H 0.177191 0.294514 0.897395 0.038 Uiso 1 1 calc R U . . .
C017 C 0.91978(16) 0.42060(4) 0.80463(12) 0.0295(3) Uani 1 1 d . . . . .
H017 H 0.969214 0.441861 0.801295 0.035 Uiso 1 1 calc R U . . .
C018 C 0.45430(17) 0.40435(4) 0.86004(14) 0.0329(3) Uani 1 1 d . . . . .
C019 C 0.37809(18) 0.26787(3) 0.72800(12) 0.0284(3) Uani 1 1 d . . . . .
H01I H 0.484065 0.263248 0.790121 0.034 Uiso 1 1 calc R U . . .
H01J H 0.355604 0.250046 0.665346 0.034 Uiso 1 1 calc R U . . .
C01A C 0.25279(18) 0.26702(4) 0.78243(13) 0.0339(3) Uani 1 1 d . . . . .
H01K H 0.259013 0.244697 0.823138 0.041 Uiso 1 1 calc R U . . .
H01L H 0.146685 0.268541 0.717536 0.041 Uiso 1 1 calc R U . . .
C01B C 0.42256(18) 0.37999(4) 0.76198(15) 0.0384(4) Uani 1 1 d . . . . .
H01M H 0.434960 0.356442 0.794993 0.046 Uiso 1 1 calc R U . . .
H01N H 0.310592 0.382665 0.706895 0.046 Uiso 1 1 calc R U . . .
C01C C 0.41925(19) 0.29459(4) 0.98011(13) 0.0360(3) Uani 1 1 d D . . . .
C01D C 0.2324(2) 0.51594(4) 1.01514(14) 0.0429(4) Uani 1 1 d . . . . .
H01O H 0.125044 0.525882 0.975403 0.051 Uiso 1 1 calc R U . . .
H01P H 0.297571 0.532545 1.075788 0.051 Uiso 1 1 calc R U . . .
C01E C 0.1145(2) 0.28190(4) 0.09647(13) 0.0429(4) Uani 1 1 d . . . . .
H01Q H 0.096748 0.258528 0.072792 0.051 Uiso 1 1 calc R U . . .
C01F C 0.4759(2) 0.42310(5) 0.94096(16) 0.0472(4) Uani 1 1 d . . . . .
H01R H 0.493281 0.438251 1.006332 0.057 Uiso 1 1 calc R U . . .
C01G C 0.2205(2) 0.48312(5) 1.07497(15) 0.0475(4) Uani 1 1 d . . . . .
H01S H 0.154199 0.466859 1.015134 0.071 Uiso 1 1 calc R U . . .
H01T H 0.172594 0.487557 1.134145 0.071 Uiso 1 1 calc R U . . .
H01U H 0.326939 0.473399 1.114932 0.071 Uiso 1 1 calc R U . . .
C01H C 0.5794(3) 0.32856(6) 1.14890(17) 0.0476(5) Uani 0.85 1 d D . P A 1
H01V H 0.599563 0.306026 1.189773 0.057 Uiso 0.85 1 calc R U P A 1
H01W H 0.552983 0.345182 1.200758 0.057 Uiso 0.85 1 calc R U P A 1
C01I C 0.7256(3) 0.34015(8) 1.1309(2) 0.0669(7) Uani 0.85 1 d . . P A 1
H01X H 0.756238 0.322905 1.084396 0.100 Uiso 0.85 1 calc R U P A 1
H01Y H 0.812064 0.343131 1.208750 0.100 Uiso 0.85 1 calc R U P A 1
H H 0.704565 0.362039 1.087774 0.100 Uiso 0.85 1 calc R U P A 1
C1 C 0.6412(12) 0.3173(3) 1.1234(9) 0.034(2) Uiso 0.15 1 d D . P A 2
H1A H 0.726469 0.308989 1.097583 0.041 Uiso 0.15 1 calc R U P A 2
H1B H 0.625217 0.300726 1.180107 0.041 Uiso 0.15 1 calc R U P A 2
O2 O 0.4959(11) 0.32418(15) 1.0234(9) 0.056(4) Uiso 0.15 1 d D . P A 2
C5 C 0.673(2) 0.3527(4) 1.1740(15) 0.073(4) Uiso 0.15 1 d . . P A 2
H5A H 0.682151 0.368527 1.113660 0.109 Uiso 0.15 1 calc R U P A 2
H5B H 0.772505 0.352872 1.244229 0.109 Uiso 0.15 1 calc R U P A 2
H5C H 0.585467 0.360077 1.197421 0.109 Uiso 0.15 1 calc R U P A 2
O1 O 0.5027(10) 0.27004(11) 1.0189(6) 0.0540(9) Uani 0.85 1 d D . P A 1


_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
O001 C009 1.3907(14) . ?
O001 C019 1.4421(14) . ?
O002 C00C 1.3905(14) . ?
O002 C013 1.4411(14) . ?
O003 C00B 1.3937(14) . ?
O003 C00S 1.4347(15) . ?
O004 C00I 1.3862(15) . ?
O004 C01B 1.4321(17) . ?
O005 C00V 1.2044(16) . ?
O006 C00V 1.3422(16) . ?
O006 C01D 1.4585(17) . ?
O007 C01C 1.3565(19) . ?
O007 C01H 1.459(2) . ?
O008 C01C 1.202(3) . ?
C009 C00A 1.4007(16) . ?
C009 C00E 1.3920(17) . ?
C00A C00F 1.5133(17) . ?
C00A C00L 1.3916(17) . ?
C00B C00D 1.3953(17) . ?
C00B C00M 1.3970(17) . ?
C00C C00H 1.3941(17) . ?
C00C C00J 1.4003(17) . ?
C00D C00K 1.5182(17) . ?
C00D C00R 1.3934(18) . ?
C00E C00N 1.3932(17) . ?
C00E C00W 1.5213(16) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00F C00M 1.5163(17) . ?
C00G C00I 1.3976(17) . ?
C00G C00U 1.3937(18) . ?
C00G C00W 1.5176(17) . ?
C00H C00Y 1.3917(18) . ?
C00H C011 1.5180(17) . ?
C00I C00T 1.3973(18) . ?
C00J C00K 1.5163(17) . ?
C00J C00Q 1.3923(17) . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00L H00L 0.9500 . ?
C00L C00O 1.3871(18) . ?
C00M C00P 1.3940(18) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.3834(18) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C012 1.3850(19) . ?
C00Q H00Q 0.9500 . ?
C00Q C014 1.3865(19) . ?
C00R H00R 0.9500 . ?
C00R C012 1.3858(19) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00S C00X 1.4662(18) . ?
C00T C011 1.5131(18) . ?
C00T C017 1.3922(18) . ?
C00U H00U 0.9500 . ?
C00U C015 1.386(2) . ?
C00V C010 1.4991(18) . ?
C00W H00G 0.9900 . ?
C00W H00H 0.9900 . ?
C00X C01E 1.178(2) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.3847(19) . ?
C00Z H00I 0.9900 . ?
C00Z H00J 0.9900 . ?
C00Z C010 1.5159(18) . ?
C00Z C013 1.5110(17) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 H012 0.9500 . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C017 1.383(2) . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C016 C01A 1.519(2) . ?
C016 C01C 1.500(2) . ?
C017 H017 0.9500 . ?
C018 C01B 1.459(2) . ?
C018 C01F 1.176(2) . ?
C019 H01I 0.9900 . ?
C019 H01J 0.9900 . ?
C019 C01A 1.5106(18) . ?
C01A H01K 0.9900 . ?
C01A H01L 0.9900 . ?
C01B H01M 0.9900 . ?
C01B H01N 0.9900 . ?
C01C O2 1.347(3) . ?
C01C O1 1.201(2) . ?
C01D H01O 0.9900 . ?
C01D H01P 0.9900 . ?
C01D C01G 1.492(2) . ?
C01E H01Q 0.9500 . ?
C01F H01R 0.9500 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01H H01V 0.9900 . ?
C01H H01W 0.9900 . ?
C01H C01I 1.492(3) . ?
C01I H01X 0.9800 . ?
C01I H01Y 0.9800 . ?
C01I H 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 O2 1.441(9) . ?
C1 C5 1.494(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C009 O001 C019 111.47(9) . . ?
C00C O002 C013 111.68(9) . . ?
C00B O003 C00S 114.26(10) . . ?
C00I O004 C01B 118.21(11) . . ?
C00V O006 C01D 116.82(11) . . ?
C01C O007 C01H 117.56(15) . . ?
O001 C009 C00A 117.85(11) . . ?
O001 C009 C00E 120.04(10) . . ?
C00E C009 C00A 122.09(11) . . ?
C009 C00A C00F 120.35(11) . . ?
C00L C00A C009 117.93(11) . . ?
C00L C00A C00F 121.56(11) . . ?
O003 C00B C00D 118.46(10) . . ?
O003 C00B C00M 118.82(11) . . ?
C00D C00B C00M 122.60(11) . . ?
O002 C00C C00H 119.13(11) . . ?
O002 C00C C00J 118.93(11) . . ?
C00H C00C C00J 121.89(11) . . ?
C00B C00D C00K 121.15(11) . . ?
C00R C00D C00B 117.69(11) . . ?
C00R C00D C00K 121.00(11) . . ?
C009 C00E C00N 117.94(11) . . ?
C009 C00E C00W 122.09(11) . . ?
C00N C00E C00W 119.82(11) . . ?
C00A C00F H00A 109.6 . . ?
C00A C00F H00B 109.6 . . ?
C00A C00F C00M 110.16(10) . . ?
H00A C00F H00B 108.1 . . ?
C00M C00F H00A 109.6 . . ?
C00M C00F H00B 109.6 . . ?
C00I C00G C00W 121.88(11) . . ?
C00U C00G C00I 117.74(11) . . ?
C00U C00G C00W 120.03(11) . . ?
C00C C00H C011 121.44(11) . . ?
C00Y C00H C00C 118.21(11) . . ?
C00Y C00H C011 120.27(12) . . ?
O004 C00I C00G 121.54(11) . . ?
O004 C00I C00T 116.38(11) . . ?
C00T C00I C00G 121.70(11) . . ?
C00C C00J C00K 120.67(11) . . ?
C00Q C00J C00C 117.84(11) . . ?
C00Q C00J C00K 121.27(11) . . ?
C00D C00K H00C 109.5 . . ?
C00D C00K H00D 109.5 . . ?
C00J C00K C00D 110.79(10) . . ?
C00J C00K H00C 109.5 . . ?
C00J C00K H00D 109.5 . . ?
H00C C00K H00D 108.1 . . ?
C00A C00L H00L 119.6 . . ?
C00O C00L C00A 120.88(11) . . ?
C00O C00L H00L 119.6 . . ?
C00B C00M C00F 121.34(11) . . ?
C00P C00M C00B 117.39(11) . . ?
C00P C00M C00F 121.13(11) . . ?
C00E C00N H00N 119.5 . . ?
C00O C00N C00E 121.08(12) . . ?
C00O C00N H00N 119.5 . . ?
C00L C00O H00O 120.1 . . ?
C00N C00O C00L 119.88(12) . . ?
C00N C00O H00O 120.1 . . ?
C00M C00P H00P 119.4 . . ?
C012 C00P C00M 121.28(12) . . ?
C012 C00P H00P 119.4 . . ?
C00J C00Q H00Q 119.4 . . ?
C014 C00Q C00J 121.20(12) . . ?
C014 C00Q H00Q 119.4 . . ?
C00D C00R H00R 119.5 . . ?
C012 C00R C00D 121.02(12) . . ?
C012 C00R H00R 119.5 . . ?
O003 C00S H00E 109.3 . . ?
O003 C00S H00F 109.3 . . ?
O003 C00S C00X 111.78(10) . . ?
H00E C00S H00F 107.9 . . ?
C00X C00S H00E 109.3 . . ?
C00X C00S H00F 109.3 . . ?
C00I C00T C011 119.74(11) . . ?
C017 C00T C00I 118.60(12) . . ?
C017 C00T C011 121.53(12) . . ?
C00G C00U H00U 119.3 . . ?
C015 C00U C00G 121.44(12) . . ?
C015 C00U H00U 119.3 . . ?
O005 C00V O006 123.72(12) . . ?
O005 C00V C010 125.13(12) . . ?
O006 C00V C010 111.15(11) . . ?
C00E C00W H00G 109.7 . . ?
C00E C00W H00H 109.7 . . ?
C00G C00W C00E 109.96(10) . . ?
C00G C00W H00G 109.7 . . ?
C00G C00W H00H 109.7 . . ?
H00G C00W H00H 108.2 . . ?
C01E C00X C00S 177.66(16) . . ?
C00H C00Y H00Y 119.5 . . ?
C014 C00Y C00H 121.06(12) . . ?
C014 C00Y H00Y 119.5 . . ?
H00I C00Z H00J 107.7 . . ?
C010 C00Z H00I 108.9 . . ?
C010 C00Z H00J 108.9 . . ?
C013 C00Z H00I 108.9 . . ?
C013 C00Z H00J 108.9 . . ?
C013 C00Z C010 113.24(11) . . ?
C00V C010 C00Z 112.59(11) . . ?
C00V C010 H01A 109.1 . . ?
C00V C010 H01B 109.1 . . ?
C00Z C010 H01A 109.1 . . ?
C00Z C010 H01B 109.1 . . ?
H01A C010 H01B 107.8 . . ?
C00H C011 H01C 109.4 . . ?
C00H C011 H01D 109.4 . . ?
C00T C011 C00H 111.17(10) . . ?
C00T C011 H01C 109.4 . . ?
C00T C011 H01D 109.4 . . ?
H01C C011 H01D 108.0 . . ?
C00P C012 C00R 119.79(12) . . ?
C00P C012 H012 120.1 . . ?
C00R C012 H012 120.1 . . ?
O002 C013 C00Z 108.31(10) . . ?
O002 C013 H01E 110.0 . . ?
O002 C013 H01F 110.0 . . ?
C00Z C013 H01E 110.0 . . ?
C00Z C013 H01F 110.0 . . ?
H01E C013 H01F 108.4 . . ?
C00Q C014 H014 120.2 . . ?
C00Y C014 C00Q 119.64(12) . . ?
C00Y C014 H014 120.2 . . ?
C00U C015 H015 120.1 . . ?
C017 C015 C00U 119.73(12) . . ?
C017 C015 H015 120.1 . . ?
H01G C016 H01H 107.6 . . ?
C01A C016 H01G 108.7 . . ?
C01A C016 H01H 108.7 . . ?
C01C C016 H01G 108.7 . . ?
C01C C016 H01H 108.7 . . ?
C01C C016 C01A 114.29(12) . . ?
C00T C017 H017 119.7 . . ?
C015 C017 C00T 120.70(12) . . ?
C015 C017 H017 119.7 . . ?
C01F C018 C01B 177.07(16) . . ?
O001 C019 H01I 110.0 . . ?
O001 C019 H01J 110.0 . . ?
O001 C019 C01A 108.31(11) . . ?
H01I C019 H01J 108.4 . . ?
C01A C019 H01I 110.0 . . ?
C01A C019 H01J 110.0 . . ?
C016 C01A H01K 108.8 . . ?
C016 C01A H01L 108.8 . . ?
C019 C01A C016 113.82(12) . . ?
C019 C01A H01K 108.8 . . ?
C019 C01A H01L 108.8 . . ?
H01K C01A H01L 107.7 . . ?
O004 C01B C018 114.83(11) . . ?
O004 C01B H01M 108.6 . . ?
O004 C01B H01N 108.6 . . ?
C018 C01B H01M 108.6 . . ?
C018 C01B H01N 108.6 . . ?
H01M C01B H01N 107.5 . . ?
O007 C01C C016 109.73(13) . . ?
O008 C01C C016 116(2) . . ?
O008 C01C O2 122(3) . . ?
O2 C01C C016 119.0(4) . . ?
O1 C01C O007 123.3(3) . . ?
O1 C01C C016 126.8(3) . . ?
O006 C01D H01O 109.5 . . ?
O006 C01D H01P 109.5 . . ?
O006 C01D C01G 110.77(13) . . ?
H01O C01D H01P 108.1 . . ?
C01G C01D H01O 109.5 . . ?
C01G C01D H01P 109.5 . . ?
C00X C01E H01Q 180.0 . . ?
C018 C01F H01R 180.0 . . ?
C01D C01G H01S 109.5 . . ?
C01D C01G H01T 109.5 . . ?
C01D C01G H01U 109.5 . . ?
H01S C01G H01T 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
O007 C01H H01V 109.4 . . ?
O007 C01H H01W 109.4 . . ?
O007 C01H C01I 111.29(17) . . ?
H01V C01H H01W 108.0 . . ?
C01I C01H H01V 109.4 . . ?
C01I C01H H01W 109.4 . . ?
C01H C01I H01X 109.5 . . ?
C01H C01I H01Y 109.5 . . ?
C01H C01I H 109.5 . . ?
H01X C01I H01Y 109.5 . . ?
H01X C01I H 109.5 . . ?
H01Y C01I H 109.5 . . ?
H1A C1 H1B 109.7 . . ?
O2 C1 H1A 112.1 . . ?
O2 C1 H1B 112.1 . . ?
O2 C1 C5 98.4(9) . . ?
C5 C1 H1A 112.1 . . ?
C5 C1 H1B 112.1 . . ?
C01C O2 C1 110.1(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00A C00F 7.28(15) . . . . ?
O001 C009 C00A C00L -177.07(10) . . . . ?
O001 C009 C00E C00N 177.41(10) . . . . ?
O001 C009 C00E C00W -7.02(17) . . . . ?
O001 C019 C01A C016 -54.24(15) . . . . ?
O002 C00C C00H C00Y -179.07(10) . . . . ?
O002 C00C C00H C011 4.27(16) . . . . ?
O002 C00C C00J C00K -7.42(16) . . . . ?
O002 C00C C00J C00Q 177.95(10) . . . . ?
O003 C00B C00D C00K -5.35(16) . . . . ?
O003 C00B C00D C00R 179.20(10) . . . . ?
O003 C00B C00M C00F 5.03(17) . . . . ?
O003 C00B C00M C00P -179.20(10) . . . . ?
O004 C00I C00T C011 0.27(17) . . . . ?
O004 C00I C00T C017 -175.85(11) . . . . ?
O005 C00V C010 C00Z 10.82(19) . . . . ?
O006 C00V C010 C00Z -170.21(11) . . . . ?
O008 C01C O2 C1 -17(4) . . . . ?
C009 O001 C019 C01A -173.07(11) . . . . ?
C009 C00A C00F C00M 70.23(13) . . . . ?
C009 C00A C00L C00O -1.46(17) . . . . ?
C009 C00E C00N C00O 0.86(18) . . . . ?
C009 C00E C00W C00G -120.08(12) . . . . ?
C00A C009 C00E C00N -4.41(17) . . . . ?
C00A C009 C00E C00W 171.16(11) . . . . ?
C00A C00F C00M C00B 66.11(14) . . . . ?
C00A C00F C00M C00P -109.50(13) . . . . ?
C00A C00L C00O C00N -1.93(19) . . . . ?
C00B O003 C00S C00X -94.72(13) . . . . ?
C00B C00D C00K C00J -65.12(14) . . . . ?
C00B C00D C00R C012 1.11(19) . . . . ?
C00B C00M C00P C012 -1.16(19) . . . . ?
C00C O002 C013 C00Z -172.34(10) . . . . ?
C00C C00H C00Y C014 0.21(18) . . . . ?
C00C C00H C011 C00T 120.23(12) . . . . ?
C00C C00J C00K C00D -67.72(14) . . . . ?
C00C C00J C00Q C014 2.07(18) . . . . ?
C00D C00B C00M C00F -170.79(11) . . . . ?
C00D C00B C00M C00P 4.99(18) . . . . ?
C00D C00R C012 C00P 2.5(2) . . . . ?
C00E C009 C00A C00F -170.93(10) . . . . ?
C00E C009 C00A C00L 4.71(17) . . . . ?
C00E C00N C00O C00L 2.25(19) . . . . ?
C00F C00A C00L C00O 174.13(11) . . . . ?
C00F C00M C00P C012 174.62(12) . . . . ?
C00G C00I C00T C011 173.21(11) . . . . ?
C00G C00I C00T C017 -2.91(18) . . . . ?
C00G C00U C015 C017 -1.3(2) . . . . ?
C00H C00C C00J C00K 170.10(11) . . . . ?
C00H C00C C00J C00Q -4.53(17) . . . . ?
C00H C00Y C014 C00Q -2.57(19) . . . . ?
C00I O004 C01B C018 48.57(17) . . . . ?
C00I C00G C00U C015 -1.26(19) . . . . ?
C00I C00G C00W C00E 61.55(15) . . . . ?
C00I C00T C011 C00H -64.63(15) . . . . ?
C00I C00T C017 C015 0.28(19) . . . . ?
C00J C00C C00H C00Y 3.42(17) . . . . ?
C00J C00C C00H C011 -173.25(11) . . . . ?
C00J C00Q C014 C00Y 1.39(19) . . . . ?
C00K C00D C00R C012 -174.35(12) . . . . ?
C00K C00J C00Q C014 -172.52(11) . . . . ?
C00L C00A C00F C00M -105.25(13) . . . . ?
C00M C00B C00D C00K 170.48(11) . . . . ?
C00M C00B C00D C00R -4.97(18) . . . . ?
C00M C00P C012 C00R -2.5(2) . . . . ?
C00N C00E C00W C00G 55.41(15) . . . . ?
C00Q C00J C00K C00D 106.72(13) . . . . ?
C00R C00D C00K C00J 110.18(13) . . . . ?
C00S O003 C00B C00D -81.38(13) . . . . ?
C00S O003 C00B C00M 102.63(12) . . . . ?
C00U C00G C00I O004 175.95(11) . . . . ?
C00U C00G C00I C00T 3.37(18) . . . . ?
C00U C00G C00W C00E -111.48(13) . . . . ?
C00U C015 C017 C00T 1.8(2) . . . . ?
C00V O006 C01D C01G 90.12(16) . . . . ?
C00W C00E C00N C00O -174.82(11) . . . . ?
C00W C00G C00I O004 2.76(18) . . . . ?
C00W C00G C00I C00T -169.82(11) . . . . ?
C00W C00G C00U C015 172.06(12) . . . . ?
C00Y C00H C011 C00T -56.36(15) . . . . ?
C010 C00Z C013 O002 73.95(14) . . . . ?
C011 C00H C00Y C014 176.91(12) . . . . ?
C011 C00T C017 C015 -175.76(13) . . . . ?
C013 O002 C00C C00H 92.59(12) . . . . ?
C013 O002 C00C C00J -89.82(13) . . . . ?
C013 C00Z C010 C00V -178.86(11) . . . . ?
C016 C01C O2 C1 -177.0(6) . . . . ?
C017 C00T C011 C00H 111.37(13) . . . . ?
C019 O001 C009 C00A 94.87(12) . . . . ?
C019 O001 C009 C00E -86.88(13) . . . . ?
C01A C016 C01C O007 162.06(13) . . . . ?
C01A C016 C01C O008 -22(4) . . . . ?
C01A C016 C01C O2 139.1(6) . . . . ?
C01A C016 C01C O1 -21.8(7) . . . . ?
C01B O004 C00I C00G 74.20(15) . . . . ?
C01B O004 C00I C00T -112.85(13) . . . . ?
C01C O007 C01H C01I 92.1(2) . . . . ?
C01C C016 C01A C019 -63.35(16) . . . . ?
C01D O006 C00V O005 4.7(2) . . . . ?
C01D O006 C00V C010 -174.34(12) . . . . ?
C01H O007 C01C C016 174.75(15) . . . . ?
C01H O007 C01C O1 -1.5(7) . . . . ?
C5 C1 O2 C01C -163.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_mm143_0m
_database_code_depnum_ccdc_archive 'CCDC 2201569'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-04-07 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2023-04-07
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 O8'
_chemical_formula_sum            'C46 H48 O8'
_chemical_formula_weight         728.84
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6834(4)
_cell_length_b                   15.2752(7)
_cell_length_c                   16.8833(8)
_cell_angle_alpha                99.401(2)
_cell_angle_beta                 101.168(2)
_cell_angle_gamma                93.4820(10)
_cell_volume                     1909.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31397
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.410
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6443
_reflns_number_total             7802
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7802
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.059
_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)+(0.0673P)²+1.5588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1513
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C3-C0
 1.54 with sigma of 0.003
 O3-C2 = O1-C0
 1.43 with sigma of 0.01
 O1-C01D \\sim O3-C01D
 with sigma of 0.002
 O0-C01D \\sim O2-C01D
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O0) = Uanis(O2) = Uanis(O3)
Uanis(C0) = Uanis(C1) = Uanis(C2) = Uanis(C3)
4. Others
 Fixed Sof: O1(0.5) O0(0.5) C0(0.5) H0A(0.5) H0B(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) O2(0.5) O3(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5)
 Fixed X: O1(0.4003) C0(0.321661)
 Fixed Y: O1(0.89089) C0(0.972829)
 Fixed Z: O1(0.93172) C0(0.90222)
5.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00E(H00C,H00D), C00G(H00E,H00F), C00H(H00G,H00H), C00V(H00J,
 H00K), C013(H01A,H01B), C014(H01C,H01D), C015(H01E,H01F), C016(H01G,H01H),
 C017(H01I,H01J), C018(H01K,H01L), C01A(H01M,H01N), C01E(H01P,H01Q), C0(H0A,
 H0B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00Q(H00Q), C00S(H00S), C00T(H00T),
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012)
5.c Idealised Me refined as rotating group:
 C01F(H01R,H01S,H01T), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C)
5.d :
 C01B(H01O), C01G(H01U)
;
_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
O001 O 0.54036(17) 0.50823(8) 0.81793(8) 0.0184(3) Uani 1 1 d . . . . .
O002 O 0.74661(17) 0.37385(9) 0.57117(8) 0.0194(3) Uani 1 1 d . . . . .
O003 O 0.42750(17) 0.11092(9) 0.64338(8) 0.0199(3) Uani 1 1 d . . . . .
O004 O 0.87451(17) 0.25545(9) 0.89651(8) 0.0210(3) Uani 1 1 d . . . . .
O005 O -0.0616(2) -0.09387(12) 0.72423(11) 0.0430(4) Uani 1 1 d . . . . .
O006 O -0.1483(2) -0.08105(12) 0.59271(11) 0.0443(5) Uani 1 1 d . . . . .
O1 O 0.400300 0.890890 0.931720 0.0578(6) Uani 0.5 1 d D . P A 1
C008 C 0.5720(2) 0.36845(12) 0.58191(11) 0.0158(4) Uani 1 1 d . . . . .
C009 C 0.6911(2) 0.25982(12) 0.88272(11) 0.0165(4) Uani 1 1 d . . . . .
C00A C 0.7124(2) 0.49207(11) 0.80960(11) 0.0160(4) Uani 1 1 d . . . . .
C00B C 0.7533(2) 0.42547(12) 0.94014(11) 0.0174(4) Uani 1 1 d . . . . .
H00A H 0.690076 0.472714 0.966743 0.021 Uiso 1 1 calc R U . . .
H00B H 0.854051 0.413160 0.981859 0.021 Uiso 1 1 calc R U . . .
O0 O 0.4115(9) 0.8353(4) 0.80148(16) 0.0578(6) Uani 0.5 1 d D . P A 1
C00D C 0.7663(2) 0.50574(12) 0.73761(11) 0.0173(4) Uani 1 1 d . . . . .
C00E C 0.6338(3) 0.52594(12) 0.66514(11) 0.0182(4) Uani 1 1 d . . . . .
H00C H 0.698550 0.546322 0.625160 0.022 Uiso 1 1 calc R U . . .
H00D H 0.563393 0.574281 0.684237 0.022 Uiso 1 1 calc R U . . .
C00F C 0.7225(3) 0.12608(12) 0.72601(12) 0.0191(4) Uani 1 1 d . . . . .
C00G C 0.6485(3) 0.10264(12) 0.79773(12) 0.0196(4) Uani 1 1 d . . . . .
H00E H 0.743479 0.082006 0.836976 0.024 Uiso 1 1 calc R U . . .
H00F H 0.551382 0.053765 0.777799 0.024 Uiso 1 1 calc R U . . .
C00H C 0.5468(3) 0.20294(12) 0.52289(11) 0.0190(4) Uani 1 1 d . . . . .
H00G H 0.450367 0.154845 0.497617 0.023 Uiso 1 1 calc R U . . .
H00H H 0.612895 0.214796 0.480305 0.023 Uiso 1 1 calc R U . . .
C00I C 0.9052(3) 0.14489(13) 0.73320(12) 0.0217(4) Uani 1 1 d . . . . .
H00I H 0.984986 0.136418 0.781286 0.026 Uiso 1 1 calc R U . . .
C00J C 0.8238(2) 0.45721(12) 0.87069(11) 0.0166(4) Uani 1 1 d . . . . .
C00K C 0.5095(3) 0.44278(12) 0.62394(11) 0.0179(4) Uani 1 1 d . . . . .
C00L C 0.6085(2) 0.13668(12) 0.65384(12) 0.0172(4) Uani 1 1 d . . . . .
C00M C 1.0587(3) 0.46471(13) 0.79418(12) 0.0227(4) Uani 1 1 d . . . . .
H00M H 1.179181 0.458519 0.790278 0.027 Uiso 1 1 calc R U . . .
C00N C 0.4674(3) 0.28685(13) 0.55533(11) 0.0185(4) Uani 1 1 d . . . . .
C00O C 0.9977(3) 0.44533(12) 0.86204(12) 0.0201(4) Uani 1 1 d . . . . .
H00O H 1.076194 0.423477 0.903488 0.024 Uiso 1 1 calc R U . . .
C00P C 0.6720(2) 0.17388(12) 0.59289(12) 0.0184(4) Uani 1 1 d . . . . .
C00Q C 0.9422(3) 0.49322(13) 0.73202(12) 0.0209(4) Uani 1 1 d . . . . .
H00Q H 0.983089 0.504461 0.684673 0.025 Uiso 1 1 calc R U . . .
C00R C 0.5773(3) 0.18442(12) 0.84051(12) 0.0189(4) Uani 1 1 d . . . . .
C00S C 0.4427(3) 0.34446(13) 0.89486(12) 0.0210(4) Uani 1 1 d . . . . .
H00S H 0.395954 0.398850 0.912157 0.025 Uiso 1 1 calc R U . . .
C00T C 0.2919(3) 0.28316(13) 0.56609(12) 0.0225(4) Uani 1 1 d . . . . .
H00T H 0.217169 0.228930 0.547196 0.027 Uiso 1 1 calc R U . . .
C00U C 0.8558(3) 0.19156(13) 0.60270(12) 0.0213(4) Uani 1 1 d . . . . .
H00U H 0.902209 0.214966 0.561429 0.026 Uiso 1 1 calc R U . . .
C00V C 0.5313(3) 0.58455(12) 0.87933(12) 0.0220(4) Uani 1 1 d . . . . .
H00J H 0.647077 0.597980 0.918730 0.026 Uiso 1 1 calc R U . . .
H00K H 0.438813 0.570498 0.910041 0.026 Uiso 1 1 calc R U . . .
C00W C 0.2247(3) 0.35729(13) 0.60389(13) 0.0234(4) Uani 1 1 d . . . . .
H00W H 0.103868 0.354176 0.609386 0.028 Uiso 1 1 calc R U . . .
C00X C 0.3946(3) 0.19109(13) 0.82968(12) 0.0229(4) Uani 1 1 d . . . . .
H00X H 0.314287 0.140614 0.802493 0.027 Uiso 1 1 calc R U . . .
C00Y C 0.3271(3) 0.27001(13) 0.85780(13) 0.0225(4) Uani 1 1 d . . . . .
H00Y H 0.202039 0.272680 0.851537 0.027 Uiso 1 1 calc R U . . .
C00Z C 0.6268(3) 0.34146(12) 0.90743(11) 0.0181(4) Uani 1 1 d . . . . .
C010 C 0.9723(3) 0.17569(13) 0.67143(13) 0.0229(4) Uani 1 1 d . . . . .
H010 H 1.097381 0.185910 0.676079 0.027 Uiso 1 1 calc R U . . .
C011 C 0.9731(3) 0.26657(14) 1.04265(14) 0.0292(5) Uani 1 1 d . . . . .
C012 C 0.3339(3) 0.43594(13) 0.63365(12) 0.0209(4) Uani 1 1 d . . . . .
H012 H 0.288134 0.485964 0.661106 0.025 Uiso 1 1 calc R U . . .
C013 C 0.4810(3) 0.74589(14) 0.90649(13) 0.0281(5) Uani 1 1 d . . . . .
H01A H 0.402152 0.729068 0.942610 0.034 Uiso 1 1 calc R U . . .
H01B H 0.601947 0.763373 0.940666 0.034 Uiso 1 1 calc R U . . .
C014 C 0.3813(3) 0.02500(14) 0.58893(13) 0.0259(4) Uani 1 1 d . . . . .
H01C H 0.459380 -0.019014 0.609726 0.031 Uiso 1 1 calc R U . . .
H01D H 0.399793 0.030538 0.533478 0.031 Uiso 1 1 calc R U . . .
C015 C 0.4877(3) 0.66527(13) 0.84104(13) 0.0272(5) Uani 1 1 d . . . . .
H01E H 0.370994 0.652244 0.802274 0.033 Uiso 1 1 calc R U . . .
H01F H 0.579201 0.678925 0.809714 0.033 Uiso 1 1 calc R U . . .
C016 C 0.7776(3) 0.41981(14) 0.50681(13) 0.0271(5) Uani 1 1 d . . . . .
H01G H 0.892322 0.457553 0.525272 0.032 Uiso 1 1 calc R U . . .
H01H H 0.681941 0.459380 0.495281 0.032 Uiso 1 1 calc R U . . .
C017 C 0.1554(3) -0.03452(14) 0.66204(14) 0.0283(5) Uani 1 1 d . . . . .
H01I H 0.235991 -0.080087 0.676885 0.034 Uiso 1 1 calc R U . . .
H01J H 0.183193 0.017659 0.707206 0.034 Uiso 1 1 calc R U . . .
C018 C 0.9434(3) 0.20987(14) 0.96190(13) 0.0285(5) Uani 1 1 d . . . . .
H01K H 1.057406 0.187215 0.953087 0.034 Uiso 1 1 calc R U . . .
H01L H 0.858581 0.157900 0.960486 0.034 Uiso 1 1 calc R U . . .
C019 C -0.0353(3) -0.07207(14) 0.65353(14) 0.0295(5) Uani 1 1 d . . . . .
C01A C 0.1901(3) -0.00648(14) 0.58424(13) 0.0250(4) Uani 1 1 d . . . . .
H01M H 0.153306 -0.057586 0.538361 0.030 Uiso 1 1 calc R U . . .
H01N H 0.115242 0.042012 0.571728 0.030 Uiso 1 1 calc R U . . .
C01B C 0.9974(4) 0.31334(16) 1.10791(15) 0.0394(6) Uani 1 1 d . . . . .
H01O H 1.016936 0.350808 1.160190 0.047 Uiso 1 1 calc R U . . .
C01C C 0.7822(3) 0.35805(16) 0.43152(14) 0.0340(5) Uani 1 1 d . . . . .
C01D C 0.4146(3) 0.82401(14) 0.87088(13) 0.0289(5) Uani 1 1 d D . . . .
C01E C -0.2387(4) -0.13438(19) 0.72247(19) 0.0479(7) Uani 1 1 d . . . . .
H01P H -0.328942 -0.103693 0.689851 0.057 Uiso 1 1 calc R U . . .
H01Q H -0.260181 -0.127333 0.779016 0.057 Uiso 1 1 calc R U . . .
C01F C -0.2574(4) -0.23106(19) 0.68574(19) 0.0518(7) Uani 1 1 d . . . . .
H01R H -0.236356 -0.237992 0.629718 0.078 Uiso 1 1 calc R U . . .
H01S H -0.377924 -0.256982 0.684483 0.078 Uiso 1 1 calc R U . . .
H01T H -0.170090 -0.261698 0.718902 0.078 Uiso 1 1 calc R U . . .
C01G C 0.7864(5) 0.30864(19) 0.37079(17) 0.0546(8) Uani 1 1 d . . . . .
H01U H 0.789677 0.268754 0.321762 0.065 Uiso 1 1 calc R U . . .
C0 C 0.321661 0.972829 0.902220 0.0593(8) Uani 0.5 1 d D . P A 2
H0A H 0.257499 0.960108 0.844178 0.071 Uiso 0.5 1 calc R U P A 2
H0B H 0.421667 1.018946 0.907795 0.071 Uiso 0.5 1 calc R U P A 2
C1 C 0.1613(8) 0.9808(4) 0.9209(4) 0.0593(8) Uani 0.5 1 d D . P A 1
H1A H 0.112772 1.032936 0.900980 0.089 Uiso 0.5 1 calc R U P A 1
H1B H 0.173973 0.989196 0.980596 0.089 Uiso 0.5 1 calc R U P A 1
H1C H 0.080173 0.927396 0.895158 0.089 Uiso 0.5 1 calc R U P A 1
O2 O 0.3564(9) 0.8212(4) 0.79850(15) 0.0578(6) Uani 0.5 1 d D . P A 2
O3 O 0.3894(7) 0.89290(19) 0.92564(18) 0.0578(6) Uani 0.5 1 d D . P A 2
C2 C 0.3438(8) 0.9698(4) 0.8989(4) 0.0593(8) Uani 0.5 1 d D . P A 1
H2A H 0.334110 0.960426 0.838726 0.071 Uiso 0.5 1 calc R U P A 1
H2B H 0.428564 1.022758 0.924730 0.071 Uiso 0.5 1 calc R U P A 1
C3 C 0.1953(9) 1.0067(4) 0.9573(4) 0.0593(8) Uani 0.5 1 d D . P A 2
H3A H 0.151276 1.061905 0.942428 0.089 Uiso 0.5 1 calc R U P A 2
H3B H 0.259037 1.018265 1.014723 0.089 Uiso 0.5 1 calc R U P A 2
H3C H 0.094534 0.961587 0.950130 0.089 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.389(2) . ?
O001 C00V 1.443(2) . ?
O002 C008 1.388(2) . ?
O002 C016 1.435(2) . ?
O003 C00L 1.392(2) . ?
O003 C014 1.455(2) . ?
O004 C009 1.391(2) . ?
O004 C018 1.433(2) . ?
O005 C019 1.338(3) . ?
O005 C01E 1.453(3) . ?
O006 C019 1.192(3) . ?
O1 C01D 1.351(2) . ?
O1 C2 1.462(5) . ?
C008 C00K 1.399(3) . ?
C008 C00N 1.399(3) . ?
C009 C00R 1.403(3) . ?
C009 C00Z 1.399(3) . ?
C00A C00D 1.400(3) . ?
C00A C00J 1.405(3) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00J 1.518(3) . ?
C00B C00Z 1.519(3) . ?
O0 C01D 1.208(3) . ?
C00D C00E 1.519(3) . ?
C00D C00Q 1.396(3) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00K 1.522(3) . ?
C00F C00G 1.517(3) . ?
C00F C00I 1.394(3) . ?
C00F C00L 1.395(3) . ?
C00G H00E 0.9900 . ?
C00G H00F 0.9900 . ?
C00G C00R 1.524(3) . ?
C00H H00G 0.9900 . ?
C00H H00H 0.9900 . ?
C00H C00N 1.520(3) . ?
C00H C00P 1.517(3) . ?
C00I H00I 0.9500 . ?
C00I C010 1.383(3) . ?
C00J C00O 1.391(3) . ?
C00K C012 1.390(3) . ?
C00L C00P 1.404(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.387(3) . ?
C00M C00Q 1.387(3) . ?
C00N C00T 1.394(3) . ?
C00O H00O 0.9500 . ?
C00P C00U 1.394(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00X 1.392(3) . ?
C00S H00S 0.9500 . ?
C00S C00Y 1.380(3) . ?
C00S C00Z 1.393(3) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.385(3) . ?
C00U H00U 0.9500 . ?
C00U C010 1.387(3) . ?
C00V H00J 0.9900 . ?
C00V H00K 0.9900 . ?
C00V C015 1.509(3) . ?
C00W H00W 0.9500 . ?
C00W C012 1.384(3) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.390(3) . ?
C00Y H00Y 0.9500 . ?
C010 H010 0.9500 . ?
C011 C018 1.460(3) . ?
C011 C01B 1.186(3) . ?
C012 H012 0.9500 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C015 1.525(3) . ?
C013 C01D 1.495(3) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C014 C01A 1.500(3) . ?
C015 H01E 0.9900 . ?
C015 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 H01H 0.9900 . ?
C016 C01C 1.462(3) . ?
C017 H01I 0.9900 . ?
C017 H01J 0.9900 . ?
C017 C019 1.512(3) . ?
C017 C01A 1.512(3) . ?
C018 H01K 0.9900 . ?
C018 H01L 0.9900 . ?
C01A H01M 0.9900 . ?
C01A H01N 0.9900 . ?
C01B H01O 0.9500 . ?
C01C C01G 1.177(4) . ?
C01D O2 1.210(3) . ?
C01D O3 1.333(3) . ?
C01E H01P 0.9900 . ?
C01E H01Q 0.9900 . ?
C01E C01F 1.492(4) . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01F H01T 0.9800 . ?
C01G H01U 0.9500 . ?
C0 H0A 0.9900 . ?
C0 H0B 0.9900 . ?
C0 O3 1.440(3) . ?
C0 C3 1.526(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.531(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C00A O001 C00V 114.13(14) . . ?
C008 O002 C016 115.01(15) . . ?
C00L O003 C014 110.13(14) . . ?
C009 O004 C018 114.43(15) . . ?
C019 O005 C01E 115.7(2) . . ?
C01D O1 C2 111.1(3) . . ?
O002 C008 C00K 119.17(16) . . ?
O002 C008 C00N 118.85(16) . . ?
C00N C008 C00K 121.82(17) . . ?
O004 C009 C00R 119.36(16) . . ?
O004 C009 C00Z 118.40(16) . . ?
C00Z C009 C00R 122.13(17) . . ?
O001 C00A C00D 118.71(16) . . ?
O001 C00A C00J 119.55(16) . . ?
C00D C00A C00J 121.61(17) . . ?
H00A C00B H00B 108.1 . . ?
C00J C00B H00A 109.6 . . ?
C00J C00B H00B 109.6 . . ?
C00J C00B C00Z 110.19(15) . . ?
C00Z C00B H00A 109.6 . . ?
C00Z C00B H00B 109.6 . . ?
C00A C00D C00E 121.06(17) . . ?
C00Q C00D C00A 117.85(17) . . ?
C00Q C00D C00E 120.89(17) . . ?
C00D C00E H00C 109.7 . . ?
C00D C00E H00D 109.7 . . ?
C00D C00E C00K 109.94(15) . . ?
H00C C00E H00D 108.2 . . ?
C00K C00E H00C 109.7 . . ?
C00K C00E H00D 109.7 . . ?
C00I C00F C00G 120.70(17) . . ?
C00I C00F C00L 118.35(18) . . ?
C00L C00F C00G 120.73(17) . . ?
C00F C00G H00E 109.8 . . ?
C00F C00G H00F 109.8 . . ?
C00F C00G C00R 109.52(15) . . ?
H00E C00G H00F 108.2 . . ?
C00R C00G H00E 109.8 . . ?
C00R C00G H00F 109.8 . . ?
H00G C00H H00H 108.2 . . ?
C00N C00H H00G 109.8 . . ?
C00N C00H H00H 109.8 . . ?
C00P C00H H00G 109.8 . . ?
C00P C00H H00H 109.8 . . ?
C00P C00H C00N 109.51(15) . . ?
C00F C00I H00I 119.5 . . ?
C010 C00I C00F 121.04(19) . . ?
C010 C00I H00I 119.5 . . ?
C00A C00J C00B 121.35(17) . . ?
C00O C00J C00A 117.99(17) . . ?
C00O C00J C00B 120.43(17) . . ?
C008 C00K C00E 121.29(17) . . ?
C012 C00K C008 118.15(17) . . ?
C012 C00K C00E 120.31(17) . . ?
O003 C00L C00F 118.63(17) . . ?
O003 C00L C00P 119.80(17) . . ?
C00F C00L C00P 121.56(17) . . ?
C00O C00M H00M 120.3 . . ?
C00O C00M C00Q 119.40(18) . . ?
C00Q C00M H00M 120.3 . . ?
C008 C00N C00H 121.10(17) . . ?
C00T C00N C008 117.88(17) . . ?
C00T C00N C00H 120.80(17) . . ?
C00J C00O H00O 119.3 . . ?
C00M C00O C00J 121.37(18) . . ?
C00M C00O H00O 119.3 . . ?
C00L C00P C00H 121.83(17) . . ?
C00U C00P C00H 120.15(17) . . ?
C00U C00P C00L 117.74(18) . . ?
C00D C00Q H00Q 119.3 . . ?
C00M C00Q C00D 121.36(18) . . ?
C00M C00Q H00Q 119.3 . . ?
C009 C00R C00G 121.56(17) . . ?
C00X C00R C009 117.46(17) . . ?
C00X C00R C00G 120.45(17) . . ?
C00Y C00S H00S 119.3 . . ?
C00Y C00S C00Z 121.33(18) . . ?
C00Z C00S H00S 119.3 . . ?
C00N C00T H00T 119.5 . . ?
C00W C00T C00N 121.06(18) . . ?
C00W C00T H00T 119.5 . . ?
C00P C00U H00U 119.3 . . ?
C010 C00U C00P 121.37(19) . . ?
C010 C00U H00U 119.3 . . ?
O001 C00V H00J 109.4 . . ?
O001 C00V H00K 109.4 . . ?
O001 C00V C015 111.34(16) . . ?
H00J C00V H00K 108.0 . . ?
C015 C00V H00J 109.4 . . ?
C015 C00V H00K 109.4 . . ?
C00T C00W H00W 120.0 . . ?
C012 C00W C00T 119.92(18) . . ?
C012 C00W H00W 120.0 . . ?
C00R C00X H00X 119.3 . . ?
C00Y C00X C00R 121.42(18) . . ?
C00Y C00X H00X 119.3 . . ?
C00S C00Y C00X 119.61(18) . . ?
C00S C00Y H00Y 120.2 . . ?
C00X C00Y H00Y 120.2 . . ?
C009 C00Z C00B 120.84(17) . . ?
C00S C00Z C009 117.81(17) . . ?
C00S C00Z C00B 121.15(17) . . ?
C00I C010 C00U 119.56(18) . . ?
C00I C010 H010 120.2 . . ?
C00U C010 H010 120.2 . . ?
C01B C011 C018 179.4(3) . . ?
C00K C012 H012 119.5 . . ?
C00W C012 C00K 120.97(18) . . ?
C00W C012 H012 119.5 . . ?
H01A C013 H01B 107.8 . . ?
C015 C013 H01A 109.0 . . ?
C015 C013 H01B 109.0 . . ?
C01D C013 H01A 109.0 . . ?
C01D C013 H01B 109.0 . . ?
C01D C013 C015 112.77(18) . . ?
O003 C014 H01C 109.7 . . ?
O003 C014 H01D 109.7 . . ?
O003 C014 C01A 109.88(16) . . ?
H01C C014 H01D 108.2 . . ?
C01A C014 H01C 109.7 . . ?
C01A C014 H01D 109.7 . . ?
C00V C015 C013 110.96(17) . . ?
C00V C015 H01E 109.4 . . ?
C00V C015 H01F 109.4 . . ?
C013 C015 H01E 109.4 . . ?
C013 C015 H01F 109.4 . . ?
H01E C015 H01F 108.0 . . ?
O002 C016 H01G 109.2 . . ?
O002 C016 H01H 109.2 . . ?
O002 C016 C01C 111.94(17) . . ?
H01G C016 H01H 107.9 . . ?
C01C C016 H01G 109.2 . . ?
C01C C016 H01H 109.2 . . ?
H01I C017 H01J 107.8 . . ?
C019 C017 H01I 109.1 . . ?
C019 C017 H01J 109.1 . . ?
C019 C017 C01A 112.62(18) . . ?
C01A C017 H01I 109.1 . . ?
C01A C017 H01J 109.1 . . ?
O004 C018 C011 112.94(17) . . ?
O004 C018 H01K 109.0 . . ?
O004 C018 H01L 109.0 . . ?
C011 C018 H01K 109.0 . . ?
C011 C018 H01L 109.0 . . ?
H01K C018 H01L 107.8 . . ?
O005 C019 C017 110.72(19) . . ?
O006 C019 O005 124.0(2) . . ?
O006 C019 C017 125.3(2) . . ?
C014 C01A C017 113.79(18) . . ?
C014 C01A H01M 108.8 . . ?
C014 C01A H01N 108.8 . . ?
C017 C01A H01M 108.8 . . ?
C017 C01A H01N 108.8 . . ?
H01M C01A H01N 107.7 . . ?
C011 C01B H01O 180.0 . . ?
C01G C01C C016 179.7(3) . . ?
O1 C01D C013 109.85(17) . . ?
O0 C01D O1 122.5(3) . . ?
O0 C01D C013 125.8(3) . . ?
O2 C01D C013 123.7(3) . . ?
O2 C01D O3 120.2(4) . . ?
O3 C01D C013 114.9(2) . . ?
O005 C01E H01P 109.5 . . ?
O005 C01E H01Q 109.5 . . ?
O005 C01E C01F 110.7(2) . . ?
H01P C01E H01Q 108.1 . . ?
C01F C01E H01P 109.5 . . ?
C01F C01E H01Q 109.5 . . ?
C01E C01F H01R 109.5 . . ?
C01E C01F H01S 109.5 . . ?
C01E C01F H01T 109.5 . . ?
H01R C01F H01S 109.5 . . ?
H01R C01F H01T 109.5 . . ?
H01S C01F H01T 109.5 . . ?
C01C C01G H01U 180.0 . . ?
H0A C0 H0B 108.3 . . ?
O3 C0 H0A 109.8 . . ?
O3 C0 H0B 109.8 . . ?
O3 C0 C3 109.2(3) . . ?
C3 C0 H0A 109.8 . . ?
C3 C0 H0B 109.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C01D O3 C0 122.5(3) . . ?
O1 C2 C1 103.9(4) . . ?
O1 C2 H2A 111.0 . . ?
O1 C2 H2B 111.0 . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C0 C3 H3A 109.5 . . ?
C0 C3 H3B 109.5 . . ?
C0 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00A C00D C00E -8.0(2) . . . . ?
O001 C00A C00D C00Q 177.02(15) . . . . ?
O001 C00A C00J C00B 8.1(3) . . . . ?
O001 C00A C00J C00O -177.38(15) . . . . ?
O001 C00V C015 C013 -179.20(17) . . . . ?
O002 C008 C00K C00E -6.0(3) . . . . ?
O002 C008 C00K C012 179.72(16) . . . . ?
O002 C008 C00N C00H 6.0(3) . . . . ?
O002 C008 C00N C00T -179.45(16) . . . . ?
O003 C00L C00P C00H 11.5(3) . . . . ?
O003 C00L C00P C00U -174.60(15) . . . . ?
O003 C014 C01A C017 -70.8(2) . . . . ?
O004 C009 C00R C00G -9.7(3) . . . . ?
O004 C009 C00R C00X 178.57(16) . . . . ?
O004 C009 C00Z C00B 6.4(3) . . . . ?
O004 C009 C00Z C00S -178.64(16) . . . . ?
C008 O002 C016 C01C -99.4(2) . . . . ?
C008 C00K C012 C00W 1.2(3) . . . . ?
C008 C00N C00T C00W -1.7(3) . . . . ?
C009 O004 C018 C011 -82.6(2) . . . . ?
C009 C00R C00X C00Y 1.5(3) . . . . ?
C00A O001 C00V C015 99.37(19) . . . . ?
C00A C00D C00E C00K -71.5(2) . . . . ?
C00A C00D C00Q C00M 2.5(3) . . . . ?
C00A C00J C00O C00M -1.8(3) . . . . ?
C00B C00J C00O C00M 172.77(17) . . . . ?
C00D C00A C00J C00B -167.77(16) . . . . ?
C00D C00A C00J C00O 6.8(3) . . . . ?
C00D C00E C00K C008 -67.9(2) . . . . ?
C00D C00E C00K C012 106.3(2) . . . . ?
C00E C00D C00Q C00M -172.46(18) . . . . ?
C00E C00K C012 C00W -173.14(18) . . . . ?
C00F C00G C00R C009 -66.8(2) . . . . ?
C00F C00G C00R C00X 104.7(2) . . . . ?
C00F C00I C010 C00U 2.6(3) . . . . ?
C00F C00L C00P C00H -167.37(17) . . . . ?
C00F C00L C00P C00U 6.5(3) . . . . ?
C00G C00F C00I C010 -172.89(17) . . . . ?
C00G C00F C00L O003 -10.7(3) . . . . ?
C00G C00F C00L C00P 168.20(16) . . . . ?
C00G C00R C00X C00Y -170.28(18) . . . . ?
C00H C00N C00T C00W 172.88(18) . . . . ?
C00H C00P C00U C010 172.03(17) . . . . ?
C00I C00F C00G C00R 100.0(2) . . . . ?
C00I C00F C00L O003 174.67(16) . . . . ?
C00I C00F C00L C00P -6.5(3) . . . . ?
C00J C00A C00D C00E 167.87(16) . . . . ?
C00J C00A C00D C00Q -7.1(3) . . . . ?
C00J C00B C00Z C009 72.8(2) . . . . ?
C00J C00B C00Z C00S -101.9(2) . . . . ?
C00K C008 C00N C00H -169.53(17) . . . . ?
C00K C008 C00N C00T 5.0(3) . . . . ?
C00L O003 C014 C01A 174.63(16) . . . . ?
C00L C00F C00G C00R -74.6(2) . . . . ?
C00L C00F C00I C010 1.8(3) . . . . ?
C00L C00P C00U C010 -2.0(3) . . . . ?
C00N C008 C00K C00E 169.46(17) . . . . ?
C00N C008 C00K C012 -4.8(3) . . . . ?
C00N C00H C00P C00L 71.8(2) . . . . ?
C00N C00H C00P C00U -102.0(2) . . . . ?
C00N C00T C00W C012 -1.8(3) . . . . ?
C00O C00M C00Q C00D 2.2(3) . . . . ?
C00P C00H C00N C008 69.9(2) . . . . ?
C00P C00H C00N C00T -104.5(2) . . . . ?
C00P C00U C010 C00I -2.5(3) . . . . ?
C00Q C00D C00E C00K 103.29(19) . . . . ?
C00Q C00M C00O C00J -2.6(3) . . . . ?
C00R C009 C00Z C00B -169.74(17) . . . . ?
C00R C009 C00Z C00S 5.2(3) . . . . ?
C00R C00X C00Y C00S 2.2(3) . . . . ?
C00T C00W C012 C00K 2.1(3) . . . . ?
C00V O001 C00A C00D -111.05(18) . . . . ?
C00V O001 C00A C00J 73.0(2) . . . . ?
C00Y C00S C00Z C009 -1.3(3) . . . . ?
C00Y C00S C00Z C00B 173.64(18) . . . . ?
C00Z C009 C00R C00G 166.41(17) . . . . ?
C00Z C009 C00R C00X -5.3(3) . . . . ?
C00Z C00B C00J C00A 69.0(2) . . . . ?
C00Z C00B C00J C00O -105.41(19) . . . . ?
C00Z C00S C00Y C00X -2.3(3) . . . . ?
C013 C01D O3 C0 -178.4(3) . . . . ?
C014 O003 C00L C00F -101.77(19) . . . . ?
C014 O003 C00L C00P 79.3(2) . . . . ?
C015 C013 C01D O1 175.86(17) . . . . ?
C015 C013 C01D O0 -19.7(5) . . . . ?
C015 C013 C01D O2 6.6(5) . . . . ?
C015 C013 C01D O3 173.5(3) . . . . ?
C016 O002 C008 C00K -78.5(2) . . . . ?
C016 O002 C008 C00N 105.85(19) . . . . ?
C018 O004 C009 C00R -77.4(2) . . . . ?
C018 O004 C009 C00Z 106.28(19) . . . . ?
C019 O005 C01E C01F 80.3(3) . . . . ?
C019 C017 C01A C014 -175.89(18) . . . . ?
C01A C017 C019 O005 -178.38(18) . . . . ?
C01A C017 C019 O006 1.3(3) . . . . ?
C01D O1 C2 C1 115.7(4) . . . . ?
C01D C013 C015 C00V -172.34(19) . . . . ?
C01E O005 C019 O006 2.9(3) . . . . ?
C01E O005 C019 C017 -177.5(2) . . . . ?
O2 C01D O3 C0 -10.9(7) . . . . ?
C2 O1 C01D O0 12.2(5) . . . . ?
C2 O1 C01D C013 177.3(3) . . . . ?
C3 C0 O3 C01D 141.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_z
_database_code_depnum_ccdc_archive 'CCDC 2201572'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H40 O8, C H4 O'
_chemical_formula_sum            'C43 H44 O9'
_chemical_formula_weight         704.78
_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.322(4)
_cell_length_b                   7.5748(9)
_cell_length_c                   19.293(2)
_cell_angle_alpha                90
_cell_angle_beta                 126.657(2)
_cell_angle_gamma                90
_cell_volume                     3672.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3029
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.6632
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9958
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.112
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2812
_reflns_number_total             3541
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3541
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.095
_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)+(0.0544P)²+5.7095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1354
_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 O(H) groups
2. Restrained distances
 C22-O5
 1.46 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C22) = Uanis(O5)
4. Others
 Fixed Sof: O5(0.5) H5A(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
5.a Riding coordinates:
 O5(H5A)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11)
5.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C22(H22A,H22B,H22C)
;
_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
C1 C 0.48459(8) 0.7989(3) 0.41739(13) 0.0192(4) Uani 1 1 d . . . . .
H1A H 0.462788 0.884252 0.422776 0.023 Uiso 1 1 calc R U . . .
H1B H 0.501252 0.716311 0.466877 0.023 Uiso 1 1 calc R U . . .
C2 C 0.52760(8) 0.8968(3) 0.41944(12) 0.0186(4) Uani 1 1 d . . . . .
C3 C 0.52275(8) 1.0781(3) 0.40385(13) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.494607 1.140517 0.398480 0.026 Uiso 1 1 calc R U . . .
C4 C 0.55797(8) 1.1691(3) 0.39601(13) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.554831 1.293313 0.387560 0.027 Uiso 1 1 calc R U . . .
C5 C 0.59784(8) 1.0774(3) 0.40059(13) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.621257 1.139227 0.393211 0.025 Uiso 1 1 calc R U . . .
C6 C 0.60428(8) 0.8958(3) 0.41584(12) 0.0194(4) Uani 1 1 d . . . . .
C7 C 0.64375(8) 0.7943(3) 0.40975(13) 0.0195(4) Uani 1 1 d . . . . .
H7A H 0.663911 0.710041 0.458425 0.023 Uiso 1 1 calc R U . . .
H7B H 0.669353 0.877094 0.413011 0.023 Uiso 1 1 calc R U . . .
C8 C 0.61342(7) 0.6950(3) 0.32438(13) 0.0186(4) Uani 1 1 d . . . . .
C9 C 0.60621(8) 0.5126(3) 0.32313(14) 0.0221(5) Uani 1 1 d . . . . .
H9 H 0.624507 0.449434 0.376108 0.027 Uiso 1 1 calc R U . . .
C10 C 0.57288(8) 0.4226(3) 0.24608(14) 0.0241(5) Uani 1 1 d . . . . .
H10 H 0.569208 0.298127 0.246159 0.029 Uiso 1 1 calc R U . . .
C11 C 0.54481(8) 0.5149(3) 0.16860(14) 0.0219(5) Uani 1 1 d . . . . .
H11 H 0.521054 0.453004 0.115956 0.026 Uiso 1 1 calc R U . . .
C12 C 0.55084(8) 0.6965(3) 0.16669(13) 0.0189(4) Uani 1 1 d . . . . .
C13 C 0.57035(8) 0.8105(3) 0.42904(12) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.58697(7) 0.7822(3) 0.24513(13) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.59585(8) 0.5881(3) 0.53313(13) 0.0239(5) Uani 1 1 d . . . . .
H15A H 0.572708 0.495063 0.530451 0.029 Uiso 1 1 calc R U . . .
H15B H 0.592637 0.694054 0.559778 0.029 Uiso 1 1 calc R U . . .
C16 C 0.65281(9) 0.5250(3) 0.58933(15) 0.0265(5) Uani 1 1 d . . . . .
C17 C 0.72208(9) 0.4425(4) 0.73333(16) 0.0407(6) Uani 1 1 d . . . . .
H17A H 0.749486 0.511046 0.734703 0.049 Uiso 1 1 calc R U . . .
H17B H 0.723017 0.319084 0.717379 0.049 Uiso 1 1 calc R U . . .
C18 C 0.73246(12) 0.4480(5) 0.81903(19) 0.0619(9) Uani 1 1 d . . . . .
H18A H 0.766202 0.388393 0.861765 0.093 Uiso 1 1 calc R U . . .
H18B H 0.703506 0.388195 0.815591 0.093 Uiso 1 1 calc R U . . .
H18C H 0.734528 0.571186 0.836370 0.093 Uiso 1 1 calc R U . . .
C19 C 0.64221(8) 1.0123(3) 0.25552(14) 0.0260(5) Uani 1 1 d . . . . .
H19A H 0.672419 0.947797 0.305854 0.031 Uiso 1 1 calc R U . . .
H19B H 0.648638 1.140207 0.268310 0.031 Uiso 1 1 calc R U . . .
C20 C 0.64045(8) 0.9736(3) 0.17944(14) 0.0250(5) Uani 1 1 d . . . . .
C21 C 0.63827(9) 0.9417(3) 0.11728(16) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.6359(12) 0.918(4) 0.066(2) 0.056(9) Uiso 1 1 d . . . . .
O1 O 0.57786(6) 0.63000(18) 0.44809(9) 0.0213(3) Uani 1 1 d . . . . .
O2 O 0.66970(6) 0.5187(2) 0.67097(10) 0.0340(4) Uani 1 1 d . . . . .
O3 O 0.67825(8) 0.4810(3) 0.56462(13) 0.0533(6) Uani 1 1 d . . . . .
O4 O 0.59407(5) 0.96409(18) 0.24412(9) 0.0204(3) Uani 1 1 d . . . . .
O5 O 0.76239(19) 0.3603(7) 0.5576(3) 0.0819(13) Uani 0.5 1 d D . P A -1
H5A H 0.737584 0.395718 0.560125 0.123 Uiso 0.5 1 d R U P A -1
C22 C 0.7474(6) 0.2294(19) 0.4928(9) 0.0819(13) Uani 0.5 1 d D . P A -1
H22A H 0.773415 0.228826 0.480068 0.123 Uiso 0.5 1 calc R U P A -1
H22B H 0.712100 0.257345 0.440082 0.123 Uiso 0.5 1 calc R U P A -1
H22C H 0.746643 0.112893 0.514061 0.123 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.518(3) . ?
C1 C12 1.522(3) 2_655 ?
C2 C3 1.394(3) . ?
C2 C13 1.399(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.518(3) . ?
C6 C13 1.391(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(3) . ?
C8 C9 1.398(3) . ?
C8 C14 1.396(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 C14 1.396(3) . ?
C13 O1 1.399(2) . ?
C14 O4 1.397(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.509(3) . ?
C15 O1 1.416(2) . ?
C16 O2 1.330(3) . ?
C16 O3 1.195(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.483(4) . ?
C17 O2 1.455(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.465(3) . ?
C19 O4 1.435(2) . ?
C20 C21 1.185(3) . ?
C21 H21 0.97(3) . ?
O5 H5A 0.8501 . ?
O5 C22 1.438(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C2 C1 C12 110.38(16) . 2_655 ?
C12 C1 H1A 109.6 2_655 . ?
C12 C1 H1B 109.6 2_655 . ?
C3 C2 C1 119.68(18) . . ?
C3 C2 C13 117.44(19) . . ?
C13 C2 C1 122.64(18) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.54(19) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C7 120.28(19) . . ?
C13 C6 C5 117.76(19) . . ?
C13 C6 C7 121.72(18) . . ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.85(16) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
C9 C8 C7 119.84(18) . . ?
C14 C8 C7 122.06(18) . . ?
C14 C8 C9 117.69(19) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.09(19) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.73(19) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.16(19) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C1 120.52(18) . 2_655 ?
C11 C12 C14 117.79(18) . . ?
C14 C12 C1 121.46(18) . 2_655 ?
C6 C13 C2 122.31(19) . . ?
C6 C13 O1 118.34(17) . . ?
O1 C13 C2 119.26(17) . . ?
C8 C14 O4 119.11(17) . . ?
C12 C14 C8 122.30(18) . . ?
C12 C14 O4 118.45(17) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
O1 C15 H15A 109.1 . . ?
O1 C15 H15B 109.1 . . ?
O1 C15 C16 112.66(17) . . ?
O2 C16 C15 109.04(18) . . ?
O3 C16 C15 125.9(2) . . ?
O3 C16 O2 125.0(2) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
O2 C17 H17A 110.2 . . ?
O2 C17 H17B 110.2 . . ?
O2 C17 C18 107.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
O4 C19 H19A 109.0 . . ?
O4 C19 H19B 109.0 . . ?
O4 C19 C20 112.81(17) . . ?
C21 C20 C19 179.1(2) . . ?
C20 C21 H21 178(2) . . ?
C13 O1 C15 114.30(15) . . ?
C16 O2 C17 116.65(19) . . ?
C14 O4 C19 114.21(15) . . ?
C22 O5 H5A 115.6 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -173.04(18) . . . . ?
C1 C2 C13 C6 168.47(18) . . . . ?
C1 C2 C13 O1 -8.1(3) . . . . ?
C1 C12 C14 C8 169.27(18) 2_655 . . . ?
C1 C12 C14 O4 -6.4(3) 2_655 . . . ?
C2 C3 C4 C5 2.4(3) . . . . ?
C2 C13 O1 C15 -71.2(2) . . . . ?
C3 C2 C13 C6 -5.9(3) . . . . ?
C3 C2 C13 O1 177.53(17) . . . . ?
C3 C4 C5 C6 -2.2(3) . . . . ?
C4 C5 C6 C7 172.52(18) . . . . ?
C4 C5 C6 C13 -2.0(3) . . . . ?
C5 C6 C7 C8 -102.6(2) . . . . ?
C5 C6 C13 C2 6.2(3) . . . . ?
C5 C6 C13 O1 -177.28(17) . . . . ?
C6 C7 C8 C9 -104.8(2) . . . . ?
C6 C7 C8 C14 67.7(2) . . . . ?
C6 C13 O1 C15 112.09(19) . . . . ?
C7 C6 C13 C2 -168.27(18) . . . . ?
C7 C6 C13 O1 8.3(3) . . . . ?
C7 C8 C9 C10 171.12(18) . . . . ?
C7 C8 C14 C12 -167.27(18) . . . . ?
C7 C8 C14 O4 8.4(3) . . . . ?
C8 C9 C10 C11 -1.9(3) . . . . ?
C8 C14 O4 C19 80.7(2) . . . . ?
C9 C8 C14 C12 5.4(3) . . . . ?
C9 C8 C14 O4 -178.92(17) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C10 C11 C12 C1 -173.17(18) . . . 2_655 ?
C10 C11 C12 C14 1.4(3) . . . . ?
C11 C12 C14 C8 -5.3(3) . . . . ?
C11 C12 C14 O4 179.04(17) . . . . ?
C12 C1 C2 C3 103.0(2) 2_655 . . . ?
C12 C1 C2 C13 -71.3(2) 2_655 . . . ?
C12 C14 O4 C19 -103.5(2) . . . . ?
C13 C2 C3 C4 1.5(3) . . . . ?
C13 C6 C7 C8 71.7(2) . . . . ?
C14 C8 C9 C10 -1.7(3) . . . . ?
C15 C16 O2 C17 173.60(19) . . . . ?
C16 C15 O1 C13 -109.5(2) . . . . ?
C18 C17 O2 C16 -179.7(2) . . . . ?
C20 C19 O4 C14 72.4(2) . . . . ?
O1 C15 C16 O2 169.00(17) . . . . ?
O1 C15 C16 O3 -13.7(3) . . . . ?
O3 C16 O2 C17 -3.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CH3OH'
####################################################################### 
# 
# 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_li183
_database_code_depnum_ccdc_archive 'CCDC 2201567'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_li183               
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.52 eA-3
RESPONSE: The residual density is likely the result of absorption correction because the crystal was too small
;
# Added during the CSD deposition process: Monday 15 August 2022 04:57 PM
# end Validation Reply Form

_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H94 N6 O8'
_chemical_formula_sum            'C76 H94 N6 O8'
_chemical_formula_weight         1219.57
_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'
N N 0.0061 0.0033 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   23.9383(15)
_cell_length_b                   16.3679(10)
_cell_length_c                   35.5184(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13916.8(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2964
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.30
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0932 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8924.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5248
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1322
_diffrn_reflns_av_unetI/netI     0.1280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.034
_diffrn_reflns_theta_max         25.034
_diffrn_reflns_theta_min         1.894
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5635
_reflns_number_total             12298
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         12298
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1886
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.011
_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)+(0.1038P)²+3.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.2315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C01J = C13-C01J = C4-C01J = C14-C01J = C5-C01J = C3-C01J
 1.52 with sigma of 0.01
 C16-C01N \\sim C7-C01N \\sim C8-C01N \\sim C17-C01N \\sim C6-C01N \\sim
C15-C01N
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C6) = Uanis(C15) = Uanis(C16) = Uanis(C7) = Uanis(C8) = Uanis(C17)
Uanis(C13) = Uanis(C4) = Uanis(C14) = Uanis(C5) = Uanis(C3) = Uanis(C12)
Uanis(C11) = Uanis(C2) = Uanis(C1) = Uanis(C10) = Uanis(C0) = Uanis(C9)
4. Others
 Fixed Sof: C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C8(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C1(0.5)
 H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C0(0.5) H0A(0.5)
 H0B(0.5) H0C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5)
 H14B(0.5) H14C(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00X(H00A,H00B), C00Y(H00C,H00D), C011(H01A,H01B), C017(H01C,H01D), C019(H01E,
 H01F), C01A(H01G,H01H), C01E(H01J,H01K), C01F(H01L,H01M), C01G(H01N,H01O),
 C01K(H01Q,H01R), C01O(H01T,H01U), C01P(H01V,H01W), C01Q(H01X,H01Y), C01X(H3,
 HB), C022(H02D,H02E), C023(H02F,H02G)
5.b Aromatic/amide H refined with riding coordinates:
 C00Q(H00Q), C00U(H00U), C00W(H00W), C00Z(H00Z), C012(H012), C013(H013),
 C014(H014), C015(H015), C01B(H01I), C01I(H01P), C01L(H01S), C01T(H01Z),
 C01V(H1), C01W(H2), C01Y(H4), C021(H021), C024(H024), C025(H025), C026(H026),
 C028(H028)
5.c Idealised Me refined as rotating group:
 C01U(H01,H,HA), C01Z(H5,HC,HD), C020(H02A,H02B,H02C), C027(H02H,H02I,H02J),
 C029(H02K,H02L,H02M), C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C),
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C1(H1A,H1B,H1C), C2(H2A,H2B,
 H2C), C0(H0A,H0B,H0C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,
 H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
O001 O 0.31302(11) 0.31541(17) 0.32043(7) 0.0316(7) Uani 1 1 d . . . . .
O002 O 0.39805(11) 0.44061(17) 0.28928(7) 0.0320(7) Uani 1 1 d . . . . .
O003 O 0.37809(11) 0.13698(17) 0.33438(7) 0.0329(7) Uani 1 1 d . . . . .
O004 O 0.46168(11) 0.28613(18) 0.31703(8) 0.0363(7) Uani 1 1 d . . . . .
O005 O 0.19080(12) 0.24254(19) 0.20212(8) 0.0420(8) Uani 1 1 d . . . . .
O006 O 0.21629(13) 0.1499(2) 0.24551(9) 0.0466(8) Uani 1 1 d . . . . .
O007 O 0.56553(14) 0.1955(2) 0.21128(9) 0.0543(9) Uani 1 1 d . . . . .
N008 N 0.33657(15) -0.0140(2) 0.23882(9) 0.0376(9) Uani 1 1 d . . . . .
N009 N 0.40950(15) -0.0157(2) 0.27406(10) 0.0441(10) Uani 1 1 d . . . . .
N00A N 0.4036(2) 0.3985(3) 0.16959(10) 0.0544(12) Uani 1 1 d . . . . .
N00B N 0.34321(16) 0.4392(2) 0.20997(10) 0.0467(10) Uani 1 1 d . . . . .
N00C N 0.39034(16) -0.0384(3) 0.24068(10) 0.0492(11) Uani 1 1 d . . . . .
O00D O 0.50425(15) 0.2361(3) 0.16792(10) 0.0767(13) Uani 1 1 d . . . . .
N00E N 0.3488(2) 0.4034(3) 0.17705(11) 0.0572(12) Uani 1 1 d . . . . .
C00F C 0.40546(17) 0.4751(3) 0.32493(11) 0.0288(10) Uani 1 1 d . . . . .
C00G C 0.38194(18) 0.1637(2) 0.37156(11) 0.0314(10) Uani 1 1 d . . . . .
C00H C 0.28015(17) 0.3414(3) 0.35014(11) 0.0306(10) Uani 1 1 d . . . . .
C00I C 0.50650(17) 0.2992(3) 0.34097(11) 0.0330(10) Uani 1 1 d . . . . .
C00J C 0.35922(16) 0.5018(3) 0.34520(11) 0.0293(10) Uani 1 1 d . . . . .
C00K C 0.25909(17) 0.2826(3) 0.37479(11) 0.0326(10) Uani 1 1 d . . . . .
C00L C 0.45922(17) 0.4820(3) 0.33970(11) 0.0314(10) Uani 1 1 d . . . . .
C00M C 0.27127(17) 0.4244(3) 0.35617(11) 0.0322(10) Uani 1 1 d . . . . .
C00N C 0.36744(18) 0.0225(3) 0.29303(12) 0.0352(11) Uani 1 1 d . . . . .
C00O C 0.43459(17) 0.1693(3) 0.38882(12) 0.0332(10) Uani 1 1 d . . . . .
C00P C 0.33392(17) 0.1859(3) 0.39114(11) 0.0317(10) Uani 1 1 d . . . . .
C00Q C 0.36833(18) 0.5378(3) 0.37993(11) 0.0343(11) Uani 1 1 d . . . . .
H00Q H 0.336892 0.555219 0.394125 0.041 Uiso 1 1 calc R U . . .
C00R C 0.53283(17) 0.3743(3) 0.34185(11) 0.0352(11) Uani 1 1 d . . . . .
C00S C 0.42124(19) 0.5495(3) 0.39500(11) 0.0362(11) Uani 1 1 d . . . . .
C00T C 0.59571(17) 0.3237(3) 0.39070(11) 0.0328(10) Uani 1 1 d . . . . .
C00U C 0.57789(17) 0.3843(3) 0.36612(11) 0.0352(11) Uani 1 1 d . . . . .
H00U H 0.597389 0.434808 0.365860 0.042 Uiso 1 1 calc R U . . .
C00V C 0.52170(17) 0.2366(3) 0.36576(11) 0.0337(11) Uani 1 1 d . . . . .
C00W C 0.56621(17) 0.2504(3) 0.39030(11) 0.0352(11) Uani 1 1 d . . . . .
H00W H 0.576766 0.208312 0.407301 0.042 Uiso 1 1 calc R U . . .
C00X C 0.27769(17) 0.1947(3) 0.37191(12) 0.0349(11) Uani 1 1 d . . . . .
H00A H 0.280796 0.178599 0.345127 0.042 Uiso 1 1 calc R U . . .
H00B H 0.249941 0.158618 0.384180 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.30022(16) 0.4872(3) 0.33175(11) 0.0325(10) Uani 1 1 d . . . . .
H00C H 0.300970 0.467771 0.305349 0.039 Uiso 1 1 calc R U . . .
H00D H 0.279070 0.539098 0.332502 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.23996(17) 0.4472(3) 0.38716(11) 0.0351(11) Uani 1 1 d . . . . .
H00Z H 0.233565 0.503760 0.391434 0.042 Uiso 1 1 calc R U . . .
C010 C 0.22742(18) 0.2065(3) 0.22501(12) 0.0357(11) Uani 1 1 d . . . . .
C011 C 0.50976(17) 0.4462(3) 0.31974(11) 0.0354(11) Uani 1 1 d . . . . .
H01A H 0.498933 0.427998 0.294192 0.042 Uiso 1 1 calc R U . . .
H01B H 0.538973 0.488688 0.317143 0.042 Uiso 1 1 calc R U . . .
C012 C 0.46552(19) 0.5199(3) 0.37420(11) 0.0366(11) Uani 1 1 d . . . . .
H012 H 0.502160 0.525738 0.384114 0.044 Uiso 1 1 calc R U . . .
C013 C 0.3213(2) 0.0235(3) 0.27057(12) 0.0407(12) Uani 1 1 d . . . . .
H013 H 0.285704 0.046130 0.276302 0.049 Uiso 1 1 calc R U . . .
C014 C 0.33909(18) 0.2065(3) 0.42872(12) 0.0366(11) Uani 1 1 d . . . . .
H014 H 0.306173 0.220142 0.442279 0.044 Uiso 1 1 calc R U . . .
C015 C 0.22733(18) 0.3089(3) 0.40527(12) 0.0387(11) Uani 1 1 d . . . . .
H015 H 0.211884 0.269253 0.421816 0.046 Uiso 1 1 calc R U . . .
C016 C 0.3948(2) 0.4577(3) 0.22321(11) 0.0381(11) Uani 1 1 d . . . . .
C017 C 0.40206(19) 0.5002(3) 0.25962(10) 0.0376(11) Uani 1 1 d . . . . .
H01C H 0.438971 0.527372 0.260444 0.045 Uiso 1 1 calc R U . . .
H01D H 0.372759 0.542303 0.262746 0.045 Uiso 1 1 calc R U . . .
C018 C 0.21746(18) 0.3912(3) 0.41231(12) 0.0372(11) Uani 1 1 d . . . . .
C019 C 0.48886(17) 0.1568(3) 0.36715(12) 0.0354(11) Uani 1 1 d . . . . .
H01E H 0.480413 0.138362 0.341231 0.042 Uiso 1 1 calc R U . . .
H01F H 0.511549 0.114110 0.379612 0.042 Uiso 1 1 calc R U . . .
C01A C 0.31456(18) 0.2552(3) 0.25894(11) 0.0365(11) Uani 1 1 d . . . . .
H01G H 0.322075 0.200187 0.269363 0.044 Uiso 1 1 calc R U . . .
H01H H 0.350874 0.282511 0.254544 0.044 Uiso 1 1 calc R U . . .
C01B C 0.43629(19) 0.1913(3) 0.42666(12) 0.0382(11) Uani 1 1 d . . . . .
H01I H 0.471722 0.194751 0.438611 0.046 Uiso 1 1 calc R U . . .
C01C C 0.38955(19) 0.2084(3) 0.44766(12) 0.0391(11) Uani 1 1 d . . . . .
C01D C 0.31006(19) 0.0341(3) 0.17443(12) 0.0404(11) Uani 1 1 d . . . . .
C01E C 0.3749(2) 0.0492(3) 0.33253(12) 0.0398(11) Uani 1 1 d . . . . .
H01J H 0.343169 0.029724 0.347954 0.048 Uiso 1 1 calc R U . . .
H01K H 0.409650 0.025134 0.342877 0.048 Uiso 1 1 calc R U . . .
C01F C 0.28352(18) 0.2471(3) 0.22194(12) 0.0409(12) Uani 1 1 d . . . . .
H01L H 0.278354 0.302224 0.211059 0.049 Uiso 1 1 calc R U . . .
H01M H 0.306920 0.215259 0.204235 0.049 Uiso 1 1 calc R U . . .
C01G C 0.28127(18) 0.3035(3) 0.28654(11) 0.0394(11) Uani 1 1 d . . . . .
H01N H 0.271459 0.357157 0.275506 0.047 Uiso 1 1 calc R U . . .
H01O H 0.246158 0.274234 0.292463 0.047 Uiso 1 1 calc R U . . .
C01H C 0.64621(19) 0.3378(3) 0.41653(12) 0.0435(12) Uani 1 1 d . . . . .
C01I C 0.3577(2) 0.0798(3) 0.17038(14) 0.0479(13) Uani 1 1 d . . . . .
H01P H 0.387429 0.073089 0.187797 0.057 Uiso 1 1 calc R U . . .
C01J C 0.43069(18) 0.5953(3) 0.43226(12) 0.0452(12) Uani 1 1 d D . . . .
C01K C 0.47531(19) 0.2778(3) 0.27745(12) 0.0423(12) Uani 1 1 d . . . . .
H01Q H 0.512028 0.303415 0.272370 0.051 Uiso 1 1 calc R U . . .
H01R H 0.446839 0.306254 0.262045 0.051 Uiso 1 1 calc R U . . .
C01L C 0.4341(2) 0.4326(3) 0.19763(12) 0.0463(13) Uani 1 1 d . . . . .
H01S H 0.473585 0.437789 0.199213 0.056 Uiso 1 1 calc R U . . .
C01M C 0.4272(2) 0.4297(3) 0.10325(12) 0.0499(14) Uani 1 1 d . . . . .
C01N C 0.18616(19) 0.4201(3) 0.44759(12) 0.0460(13) Uani 1 1 d D . . . .
C01O C 0.30389(19) -0.0301(3) 0.20477(12) 0.0466(13) Uani 1 1 d . . . . .
H01T H 0.263961 -0.034118 0.211780 0.056 Uiso 1 1 calc R U . . .
H01U H 0.315353 -0.083574 0.194327 0.056 Uiso 1 1 calc R U . . .
C01P C 0.13487(18) 0.2071(3) 0.20027(13) 0.0485(13) Uani 1 1 d . . . . .
H01V H 0.108154 0.248576 0.190929 0.058 Uiso 1 1 calc R U . . .
H01W H 0.122899 0.190256 0.225796 0.058 Uiso 1 1 calc R U . . .
C01Q C 0.4772(2) 0.1884(3) 0.26678(13) 0.0465(13) Uani 1 1 d . . . . .
H01X H 0.446931 0.159062 0.280110 0.056 Uiso 1 1 calc R U . . .
H01Y H 0.513252 0.164877 0.275114 0.056 Uiso 1 1 calc R U . . .
C01R C 0.3928(2) 0.2344(3) 0.48866(13) 0.0480(13) Uani 1 1 d . . . . .
C01S C 0.5139(2) 0.2071(3) 0.19834(14) 0.0478(13) Uani 1 1 d . . . . .
C01T C 0.2666(2) 0.0446(4) 0.14921(14) 0.0562(14) Uani 1 1 d . . . . .
H01Z H 0.233306 0.013601 0.151840 0.067 Uiso 1 1 calc R U . . .
C01U C 0.1344(2) 0.1348(3) 0.17469(14) 0.0546(14) Uani 1 1 d . . . . .
H01 H 0.148265 0.150960 0.149814 0.082 Uiso 1 1 calc R U . . .
H H 0.096172 0.114077 0.172365 0.082 Uiso 1 1 calc R U . . .
HA H 0.158502 0.092014 0.185093 0.082 Uiso 1 1 calc R U . . .
C01V C 0.3630(2) 0.1354(3) 0.14131(15) 0.0561(14) Uani 1 1 d . . . . .
H1 H 0.396218 0.166627 0.138726 0.067 Uiso 1 1 calc R U . . .
C01W C 0.3812(2) 0.4749(3) 0.09225(13) 0.0558(14) Uani 1 1 d . . . . .
H2 H 0.346177 0.466163 0.104192 0.067 Uiso 1 1 calc R U . . .
C01X C 0.4707(2) 0.1750(3) 0.22430(13) 0.0510(13) Uani 1 1 d . . . . .
H3 H 0.467929 0.115426 0.219983 0.061 Uiso 1 1 calc R U . . .
HB H 0.434501 0.199164 0.216716 0.061 Uiso 1 1 calc R U . . .
C01Y C 0.3858(3) 0.5325(3) 0.06408(13) 0.0597(15) Uani 1 1 d . . . . .
H4 H 0.354048 0.563590 0.056799 0.072 Uiso 1 1 calc R U . . .
C01Z C 0.69942(19) 0.3378(4) 0.39229(14) 0.0624(16) Uani 1 1 d . . . . .
H5 H 0.702044 0.286177 0.378460 0.094 Uiso 1 1 calc R U . . .
HC H 0.732206 0.344011 0.408569 0.094 Uiso 1 1 calc R U . . .
HD H 0.697921 0.383366 0.374404 0.094 Uiso 1 1 calc R U . . .
C020 C 0.6413(2) 0.4214(3) 0.43611(15) 0.0643(16) Uani 1 1 d . . . . .
H02A H 0.641531 0.464780 0.417111 0.096 Uiso 1 1 calc R U . . .
H02B H 0.672921 0.428844 0.453281 0.096 Uiso 1 1 calc R U . . .
H02C H 0.606301 0.423662 0.450386 0.096 Uiso 1 1 calc R U . . .
C021 C 0.4357(3) 0.5447(3) 0.04672(14) 0.0627(16) Uani 1 1 d . . . . .
H021 H 0.438814 0.583849 0.027094 0.075 Uiso 1 1 calc R U . . .
C022 C 0.6120(2) 0.2160(3) 0.18541(14) 0.0598(15) Uani 1 1 d . . . . .
H02D H 0.646054 0.185932 0.192933 0.072 Uiso 1 1 calc R U . . .
H02E H 0.602120 0.199647 0.159414 0.072 Uiso 1 1 calc R U . . .
C023 C 0.4210(3) 0.3657(3) 0.13351(12) 0.0690(18) Uani 1 1 d . . . . .
H02F H 0.393262 0.324674 0.125165 0.083 Uiso 1 1 calc R U . . .
H02G H 0.457229 0.337252 0.136743 0.083 Uiso 1 1 calc R U . . .
C024 C 0.3200(3) 0.1453(4) 0.11630(15) 0.0675(17) Uani 1 1 d . . . . .
H024 H 0.323545 0.183306 0.096221 0.081 Uiso 1 1 calc R U . . .
C025 C 0.2719(3) 0.1004(4) 0.12012(15) 0.0690(17) Uani 1 1 d . . . . .
H025 H 0.242075 0.107700 0.102766 0.083 Uiso 1 1 calc R U . . .
C026 C 0.4773(2) 0.4432(4) 0.08573(15) 0.0660(16) Uani 1 1 d . . . . .
H026 H 0.509346 0.412974 0.093012 0.079 Uiso 1 1 calc R U . . .
C027 C 0.6518(2) 0.2717(4) 0.44626(14) 0.0671(17) Uani 1 1 d . . . . .
H02H H 0.617379 0.269110 0.461177 0.101 Uiso 1 1 calc R U . . .
H02I H 0.683359 0.284451 0.462803 0.101 Uiso 1 1 calc R U . . .
H02J H 0.658180 0.218891 0.434005 0.101 Uiso 1 1 calc R U . . .
C028 C 0.4812(3) 0.5010(4) 0.05741(15) 0.0673(17) Uani 1 1 d . . . . .
H028 H 0.516029 0.510133 0.045345 0.081 Uiso 1 1 calc R U . . .
C029 C 0.6226(2) 0.3050(4) 0.18679(18) 0.0800(19) Uani 1 1 d . . . . .
H02K H 0.654243 0.318314 0.170386 0.120 Uiso 1 1 calc R U . . .
H02L H 0.631361 0.321091 0.212702 0.120 Uiso 1 1 calc R U . . .
H02M H 0.589329 0.334390 0.178205 0.120 Uiso 1 1 calc R U . . .
C3 C 0.4605(5) 0.5395(8) 0.4601(3) 0.0680(17) Uani 0.5 1 d D . P A 1
H3A H 0.436748 0.492298 0.465697 0.102 Uiso 0.5 1 calc R U P A 1
H3B H 0.468144 0.569655 0.483348 0.102 Uiso 0.5 1 calc R U P A 1
H3C H 0.495764 0.520720 0.449068 0.102 Uiso 0.5 1 calc R U P A 1
C8 C 0.1587(6) 0.3506(7) 0.4687(4) 0.083(2) Uani 0.5 1 d D . P B 2
H8A H 0.132381 0.322433 0.451970 0.124 Uiso 0.5 1 calc R U P B 2
H8B H 0.138542 0.372267 0.490512 0.124 Uiso 0.5 1 calc R U P B 2
H8C H 0.187321 0.311986 0.477186 0.124 Uiso 0.5 1 calc R U P B 2
C5 C 0.3782(4) 0.5912(8) 0.4568(3) 0.0680(17) Uani 0.5 1 d D . P A 2
H5A H 0.347157 0.618099 0.443748 0.102 Uiso 0.5 1 calc R U P A 2
H5B H 0.385229 0.618926 0.480782 0.102 Uiso 0.5 1 calc R U P A 2
H5C H 0.368552 0.533923 0.461564 0.102 Uiso 0.5 1 calc R U P A 2
C4 C 0.4389(5) 0.6858(5) 0.4232(3) 0.0680(17) Uani 0.5 1 d D . P A 2
H4A H 0.468921 0.691797 0.404613 0.102 Uiso 0.5 1 calc R U P A 2
H4B H 0.448958 0.715318 0.446225 0.102 Uiso 0.5 1 calc R U P A 2
H4C H 0.404193 0.708322 0.412916 0.102 Uiso 0.5 1 calc R U P A 2
C6 C 0.2275(5) 0.4630(7) 0.4737(4) 0.083(2) Uani 0.5 1 d D . P B 2
H6A H 0.252220 0.422317 0.485299 0.124 Uiso 0.5 1 calc R U P B 2
H6B H 0.207015 0.492133 0.493470 0.124 Uiso 0.5 1 calc R U P B 2
H6C H 0.249908 0.501956 0.459207 0.124 Uiso 0.5 1 calc R U P B 2
C7 C 0.1314(5) 0.4571(8) 0.4350(4) 0.083(2) Uani 0.5 1 d D . P B 1
H7A H 0.138492 0.497654 0.415294 0.124 Uiso 0.5 1 calc R U P B 1
H7B H 0.113220 0.483628 0.456503 0.124 Uiso 0.5 1 calc R U P B 1
H7C H 0.107066 0.414037 0.425128 0.124 Uiso 0.5 1 calc R U P B 1
C1 C 0.3547(6) 0.1778(9) 0.5131(4) 0.0757(18) Uani 0.5 1 d . . P C 2
H1A H 0.367115 0.121055 0.510526 0.114 Uiso 0.5 1 calc R U P C 2
H1B H 0.315925 0.182590 0.504550 0.114 Uiso 0.5 1 calc R U P C 2
H1C H 0.357218 0.194402 0.539564 0.114 Uiso 0.5 1 calc R U P C 2
C2 C 0.4380(6) 0.1841(9) 0.5096(3) 0.0757(18) Uani 0.5 1 d . . P C 1
H2A H 0.438562 0.199725 0.536203 0.114 Uiso 0.5 1 calc R U P C 1
H2B H 0.474640 0.194987 0.498334 0.114 Uiso 0.5 1 calc R U P C 1
H2C H 0.429405 0.125738 0.507402 0.114 Uiso 0.5 1 calc R U P C 1
C0 C 0.3729(6) 0.3225(9) 0.4930(3) 0.0757(18) Uani 0.5 1 d . . P C 2
H0A H 0.332358 0.324886 0.489541 0.114 Uiso 0.5 1 calc R U P C 2
H0B H 0.391236 0.356850 0.474099 0.114 Uiso 0.5 1 calc R U P C 2
H0C H 0.382471 0.342314 0.518262 0.114 Uiso 0.5 1 calc R U P C 2
C9 C 0.4067(5) 0.3246(9) 0.4898(3) 0.0757(18) Uani 0.5 1 d . . P C 1
H9A H 0.379035 0.355070 0.475061 0.114 Uiso 0.5 1 calc R U P C 1
H9B H 0.443953 0.333398 0.479069 0.114 Uiso 0.5 1 calc R U P C 1
H9C H 0.406138 0.343745 0.515917 0.114 Uiso 0.5 1 calc R U P C 1
C10 C 0.3386(6) 0.2174(9) 0.5100(3) 0.0757(18) Uani 0.5 1 d . . P C 1
H10A H 0.325244 0.162373 0.503872 0.114 Uiso 0.5 1 calc R U P C 1
H10B H 0.310294 0.257640 0.502773 0.114 Uiso 0.5 1 calc R U P C 1
H10C H 0.345536 0.221165 0.537174 0.114 Uiso 0.5 1 calc R U P C 1
C11 C 0.4519(6) 0.2281(9) 0.5050(3) 0.0757(18) Uani 0.5 1 d . . P C 2
H11A H 0.450471 0.236292 0.532337 0.114 Uiso 0.5 1 calc R U P C 2
H11B H 0.475712 0.270111 0.493635 0.114 Uiso 0.5 1 calc R U P C 2
H11C H 0.467352 0.173956 0.499543 0.114 Uiso 0.5 1 calc R U P C 2
C12 C 0.4789(5) 0.5582(8) 0.4543(4) 0.0680(17) Uani 0.5 1 d D . P A 2
H12A H 0.473008 0.499238 0.456974 0.102 Uiso 0.5 1 calc R U P A 2
H12B H 0.480713 0.583368 0.479336 0.102 Uiso 0.5 1 calc R U P A 2
H12C H 0.513992 0.568152 0.440893 0.102 Uiso 0.5 1 calc R U P A 2
C13 C 0.4663(5) 0.6715(6) 0.4248(3) 0.0680(17) Uani 0.5 1 d D . P A 1
H13A H 0.503884 0.654823 0.416893 0.102 Uiso 0.5 1 calc R U P A 1
H13B H 0.468867 0.704190 0.447805 0.102 Uiso 0.5 1 calc R U P A 1
H13C H 0.449014 0.704108 0.404781 0.102 Uiso 0.5 1 calc R U P A 1
C14 C 0.3766(5) 0.6240(8) 0.4508(3) 0.0680(17) Uani 0.5 1 d D . P A 1
H14A H 0.357827 0.663407 0.434387 0.102 Uiso 0.5 1 calc R U P A 1
H14B H 0.385219 0.649933 0.475016 0.102 Uiso 0.5 1 calc R U P A 1
H14C H 0.352027 0.576945 0.455057 0.102 Uiso 0.5 1 calc R U P A 1
C15 C 0.2187(6) 0.4893(7) 0.4667(4) 0.083(2) Uani 0.5 1 d D . P B 1
H15A H 0.257470 0.472113 0.470801 0.124 Uiso 0.5 1 calc R U P B 1
H15B H 0.201384 0.502178 0.491031 0.124 Uiso 0.5 1 calc R U P B 1
H15C H 0.218117 0.537939 0.450641 0.124 Uiso 0.5 1 calc R U P B 1
C16 C 0.1434(5) 0.4861(8) 0.4404(4) 0.083(2) Uani 0.5 1 d D . P B 2
H16A H 0.159924 0.539637 0.445805 0.124 Uiso 0.5 1 calc R U P B 2
H16B H 0.110937 0.477445 0.456697 0.124 Uiso 0.5 1 calc R U P B 2
H16C H 0.131655 0.484155 0.413971 0.124 Uiso 0.5 1 calc R U P B 2
C17 C 0.1837(6) 0.3557(7) 0.4782(3) 0.083(2) Uani 0.5 1 d D . P B 1
H17A H 0.164894 0.306859 0.468464 0.124 Uiso 0.5 1 calc R U P B 1
H17B H 0.162884 0.377080 0.499786 0.124 Uiso 0.5 1 calc R U P B 1
H17C H 0.221715 0.341505 0.486032 0.124 Uiso 0.5 1 calc R U P B 1


_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
O001 C00H 1.383(5) . ?
O001 C01G 1.437(4) . ?
O002 C00F 1.397(5) . ?
O002 C017 1.439(5) . ?
O003 C00G 1.394(5) . ?
O003 C01E 1.440(5) . ?
O004 C00I 1.386(5) . ?
O004 C01K 1.450(5) . ?
O005 C010 1.333(5) . ?
O005 C01P 1.461(5) . ?
O006 C010 1.209(5) . ?
O007 C01S 1.332(6) . ?
O007 C022 1.481(6) . ?
N008 N00C 1.349(5) . ?
N008 C013 1.336(5) . ?
N008 C01O 1.464(5) . ?
N009 N00C 1.324(5) . ?
N009 C00N 1.363(5) . ?
N00A N00E 1.342(6) . ?
N00A C01L 1.355(6) . ?
N00A C023 1.451(6) . ?
N00B N00E 1.314(5) . ?
N00B C016 1.356(5) . ?
O00D C01S 1.202(5) . ?
C00F C00J 1.391(5) . ?
C00F C00L 1.394(5) . ?
C00G C00O 1.405(6) . ?
C00G C00P 1.392(6) . ?
C00H C00K 1.394(6) . ?
C00H C00M 1.392(6) . ?
C00I C00R 1.382(6) . ?
C00I C00V 1.399(6) . ?
C00J C00Q 1.384(5) . ?
C00J C00Y 1.510(5) . ?
C00K C00X 1.510(6) . ?
C00K C015 1.391(6) . ?
C00L C011 1.520(6) . ?
C00L C012 1.381(6) . ?
C00M C00Y 1.513(6) . ?
C00M C00Z 1.383(5) . ?
C00N C013 1.363(6) . ?
C00N C01E 1.481(6) . ?
C00O C019 1.523(6) . ?
C00O C01B 1.392(6) . ?
C00P C00X 1.516(6) . ?
C00P C014 1.382(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.388(6) . ?
C00R C00U 1.390(6) . ?
C00R C011 1.519(6) . ?
C00S C012 1.380(6) . ?
C00S C01J 1.537(6) . ?
C00T C00U 1.388(6) . ?
C00T C00W 1.393(6) . ?
C00T C01H 1.535(6) . ?
C00U H00U 0.9500 . ?
C00V C00W 1.395(6) . ?
C00V C019 1.525(6) . ?
C00W H00W 0.9500 . ?
C00X H00A 0.9900 . ?
C00X H00B 0.9900 . ?
C00Y H00C 0.9900 . ?
C00Y H00D 0.9900 . ?
C00Z H00Z 0.9500 . ?
C00Z C018 1.389(6) . ?
C010 C01F 1.502(6) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C01C 1.383(6) . ?
C015 H015 0.9500 . ?
C015 C018 1.391(6) . ?
C016 C017 1.478(6) . ?
C016 C01L 1.372(6) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C018 C01N 1.535(6) . ?
C019 H01E 0.9900 . ?
C019 H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01A H01H 0.9900 . ?
C01A C01F 1.515(6) . ?
C01A C01G 1.491(5) . ?
C01B H01I 0.9500 . ?
C01B C01C 1.374(6) . ?
C01C C01R 1.519(6) . ?
C01D C01I 1.370(6) . ?
C01D C01O 1.512(6) . ?
C01D C01T 1.383(6) . ?
C01E H01J 0.9900 . ?
C01E H01K 0.9900 . ?
C01F H01L 0.9900 . ?
C01F H01M 0.9900 . ?
C01G H01N 0.9900 . ?
C01G H01O 0.9900 . ?
C01H C01Z 1.537(6) . ?
C01H C020 1.539(7) . ?
C01H C027 1.517(6) . ?
C01I H01P 0.9500 . ?
C01I C01V 1.383(7) . ?
C01J C3 1.522(8) . ?
C01J C5 1.531(8) . ?
C01J C4 1.529(8) . ?
C01J C12 1.521(8) . ?
C01J C13 1.535(8) . ?
C01J C14 1.527(8) . ?
C01K H01Q 0.9900 . ?
C01K H01R 0.9900 . ?
C01K C01Q 1.513(6) . ?
C01L H01S 0.9500 . ?
C01M C01W 1.383(7) . ?
C01M C023 1.508(7) . ?
C01M C026 1.368(7) . ?
C01N C8 1.512(7) . ?
C01N C6 1.529(7) . ?
C01N C7 1.511(7) . ?
C01N C15 1.535(7) . ?
C01N C16 1.510(7) . ?
C01N C17 1.514(7) . ?
C01O H01T 0.9900 . ?
C01O H01U 0.9900 . ?
C01P H01V 0.9900 . ?
C01P H01W 0.9900 . ?
C01P C01U 1.491(7) . ?
C01Q H01X 0.9900 . ?
C01Q H01Y 0.9900 . ?
C01Q C01X 1.532(6) . ?
C01R C1 1.562(15) . ?
C01R C2 1.550(15) . ?
C01R C0 1.526(15) . ?
C01R C9 1.514(15) . ?
C01R C10 1.528(15) . ?
C01R C11 1.534(14) . ?
C01S C01X 1.482(7) . ?
C01T H01Z 0.9500 . ?
C01T C025 1.385(7) . ?
C01U H01 0.9800 . ?
C01U H 0.9800 . ?
C01U HA 0.9800 . ?
C01V H1 0.9500 . ?
C01V C024 1.368(7) . ?
C01W H2 0.9500 . ?
C01W C01Y 1.379(7) . ?
C01X H3 0.9900 . ?
C01X HB 0.9900 . ?
C01Y H4 0.9500 . ?
C01Y C021 1.361(7) . ?
C01Z H5 0.9800 . ?
C01Z HC 0.9800 . ?
C01Z HD 0.9800 . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H021 0.9500 . ?
C021 C028 1.356(7) . ?
C022 H02D 0.9900 . ?
C022 H02E 0.9900 . ?
C022 C029 1.479(8) . ?
C023 H02F 0.9900 . ?
C023 H02G 0.9900 . ?
C024 H024 0.9500 . ?
C024 C025 1.374(8) . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C026 C028 1.383(7) . ?
C027 H02H 0.9800 . ?
C027 H02I 0.9800 . ?
C027 H02J 0.9800 . ?
C028 H028 0.9500 . ?
C029 H02K 0.9800 . ?
C029 H02L 0.9800 . ?
C029 H02M 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C00H O001 C01G 112.3(3) . . ?
C00F O002 C017 112.4(3) . . ?
C00G O003 C01E 111.0(3) . . ?
C00I O004 C01K 115.8(3) . . ?
C010 O005 C01P 117.0(4) . . ?
C01S O007 C022 116.8(4) . . ?
N00C N008 C01O 119.8(4) . . ?
C013 N008 N00C 110.9(4) . . ?
C013 N008 C01O 129.3(4) . . ?
N00C N009 C00N 108.4(4) . . ?
N00E N00A C01L 111.0(4) . . ?
N00E N00A C023 118.5(5) . . ?
C01L N00A C023 130.3(5) . . ?
N00E N00B C016 108.4(4) . . ?
N009 N00C N008 106.9(3) . . ?
N00B N00E N00A 107.5(4) . . ?
C00J C00F O002 119.6(3) . . ?
C00J C00F C00L 120.9(4) . . ?
C00L C00F O002 119.4(3) . . ?
O003 C00G C00O 119.6(4) . . ?
C00P C00G O003 120.0(4) . . ?
C00P C00G C00O 120.4(4) . . ?
O001 C00H C00K 118.2(4) . . ?
O001 C00H C00M 120.3(4) . . ?
C00M C00H C00K 121.4(4) . . ?
O004 C00I C00V 118.3(4) . . ?
C00R C00I O004 120.3(4) . . ?
C00R C00I C00V 121.2(4) . . ?
C00F C00J C00Y 122.1(4) . . ?
C00Q C00J C00F 118.0(4) . . ?
C00Q C00J C00Y 119.8(4) . . ?
C00H C00K C00X 120.5(4) . . ?
C015 C00K C00H 118.3(4) . . ?
C015 C00K C00X 120.5(4) . . ?
C00F C00L C011 121.9(4) . . ?
C012 C00L C00F 118.1(4) . . ?
C012 C00L C011 120.0(4) . . ?
C00H C00M C00Y 120.3(4) . . ?
C00Z C00M C00H 118.0(4) . . ?
C00Z C00M C00Y 121.4(4) . . ?
N009 C00N C013 108.4(4) . . ?
N009 C00N C01E 120.9(4) . . ?
C013 C00N C01E 130.5(4) . . ?
C00G C00O C019 122.4(4) . . ?
C01B C00O C00G 117.7(4) . . ?
C01B C00O C019 119.8(4) . . ?
C00G C00P C00X 122.2(4) . . ?
C014 C00P C00G 118.2(4) . . ?
C014 C00P C00X 119.4(4) . . ?
C00J C00Q H00Q 118.4 . . ?
C00J C00Q C00S 123.1(4) . . ?
C00S C00Q H00Q 118.4 . . ?
C00I C00R C00U 118.2(4) . . ?
C00I C00R C011 120.8(4) . . ?
C00U C00R C011 120.8(4) . . ?
C00Q C00S C01J 122.2(4) . . ?
C012 C00S C00Q 116.5(4) . . ?
C012 C00S C01J 121.3(4) . . ?
C00U C00T C00W 116.9(4) . . ?
C00U C00T C01H 120.7(4) . . ?
C00W C00T C01H 122.3(4) . . ?
C00R C00U H00U 118.5 . . ?
C00T C00U C00R 123.0(4) . . ?
C00T C00U H00U 118.5 . . ?
C00I C00V C019 120.9(4) . . ?
C00W C00V C00I 118.3(4) . . ?
C00W C00V C019 120.8(4) . . ?
C00T C00W C00V 122.2(4) . . ?
C00T C00W H00W 118.9 . . ?
C00V C00W H00W 118.9 . . ?
C00K C00X C00P 108.8(3) . . ?
C00K C00X H00A 109.9 . . ?
C00K C00X H00B 109.9 . . ?
C00P C00X H00A 109.9 . . ?
C00P C00X H00B 109.9 . . ?
H00A C00X H00B 108.3 . . ?
C00J C00Y C00M 110.8(3) . . ?
C00J C00Y H00C 109.5 . . ?
C00J C00Y H00D 109.5 . . ?
C00M C00Y H00C 109.5 . . ?
C00M C00Y H00D 109.5 . . ?
H00C C00Y H00D 108.1 . . ?
C00M C00Z H00Z 118.6 . . ?
C00M C00Z C018 122.9(4) . . ?
C018 C00Z H00Z 118.6 . . ?
O005 C010 C01F 110.4(4) . . ?
O006 C010 O005 124.2(4) . . ?
O006 C010 C01F 125.4(4) . . ?
C00L C011 H01A 109.6 . . ?
C00L C011 H01B 109.6 . . ?
C00R C011 C00L 110.3(3) . . ?
C00R C011 H01A 109.6 . . ?
C00R C011 H01B 109.6 . . ?
H01A C011 H01B 108.1 . . ?
C00L C012 H012 118.4 . . ?
C00S C012 C00L 123.3(4) . . ?
C00S C012 H012 118.4 . . ?
N008 C013 C00N 105.4(4) . . ?
N008 C013 H013 127.3 . . ?
C00N C013 H013 127.3 . . ?
C00P C014 H014 118.2 . . ?
C00P C014 C01C 123.6(4) . . ?
C01C C014 H014 118.2 . . ?
C00K C015 H015 118.9 . . ?
C018 C015 C00K 122.1(4) . . ?
C018 C015 H015 118.9 . . ?
N00B C016 C017 121.1(4) . . ?
N00B C016 C01L 109.2(4) . . ?
C01L C016 C017 129.8(4) . . ?
O002 C017 C016 108.3(3) . . ?
O002 C017 H01C 110.0 . . ?
O002 C017 H01D 110.0 . . ?
C016 C017 H01C 110.0 . . ?
C016 C017 H01D 110.0 . . ?
H01C C017 H01D 108.4 . . ?
C00Z C018 C015 117.3(4) . . ?
C00Z C018 C01N 120.7(4) . . ?
C015 C018 C01N 121.9(4) . . ?
C00O C019 C00V 110.0(3) . . ?
C00O C019 H01E 109.7 . . ?
C00O C019 H01F 109.7 . . ?
C00V C019 H01E 109.7 . . ?
C00V C019 H01F 109.7 . . ?
H01E C019 H01F 108.2 . . ?
H01G C01A H01H 108.1 . . ?
C01F C01A H01G 109.5 . . ?
C01F C01A H01H 109.5 . . ?
C01G C01A H01G 109.5 . . ?
C01G C01A H01H 109.5 . . ?
C01G C01A C01F 110.8(4) . . ?
C00O C01B H01I 118.2 . . ?
C01C C01B C00O 123.6(4) . . ?
C01C C01B H01I 118.2 . . ?
C014 C01C C01R 121.1(4) . . ?
C01B C01C C014 116.3(4) . . ?
C01B C01C C01R 122.4(4) . . ?
C01I C01D C01O 122.3(4) . . ?
C01I C01D C01T 119.3(5) . . ?
C01T C01D C01O 118.3(4) . . ?
O003 C01E C00N 110.1(3) . . ?
O003 C01E H01J 109.6 . . ?
O003 C01E H01K 109.6 . . ?
C00N C01E H01J 109.6 . . ?
C00N C01E H01K 109.6 . . ?
H01J C01E H01K 108.2 . . ?
C010 C01F C01A 114.5(4) . . ?
C010 C01F H01L 108.6 . . ?
C010 C01F H01M 108.6 . . ?
C01A C01F H01L 108.6 . . ?
C01A C01F H01M 108.6 . . ?
H01L C01F H01M 107.6 . . ?
O001 C01G C01A 109.9(3) . . ?
O001 C01G H01N 109.7 . . ?
O001 C01G H01O 109.7 . . ?
C01A C01G H01N 109.7 . . ?
C01A C01G H01O 109.7 . . ?
H01N C01G H01O 108.2 . . ?
C00T C01H C01Z 108.5(4) . . ?
C00T C01H C020 110.1(4) . . ?
C01Z C01H C020 108.4(4) . . ?
C027 C01H C00T 112.2(4) . . ?
C027 C01H C01Z 108.5(4) . . ?
C027 C01H C020 109.0(4) . . ?
C01D C01I H01P 119.5 . . ?
C01D C01I C01V 120.9(5) . . ?
C01V C01I H01P 119.5 . . ?
C3 C01J C00S 109.6(7) . . ?
C3 C01J C13 109.8(7) . . ?
C3 C01J C14 107.5(7) . . ?
C5 C01J C00S 110.4(6) . . ?
C4 C01J C00S 108.0(6) . . ?
C4 C01J C5 105.6(7) . . ?
C12 C01J C00S 111.2(7) . . ?
C12 C01J C5 108.2(7) . . ?
C12 C01J C4 113.4(7) . . ?
C13 C01J C00S 109.2(6) . . ?
C14 C01J C00S 113.4(6) . . ?
C14 C01J C13 107.3(7) . . ?
O004 C01K H01Q 109.7 . . ?
O004 C01K H01R 109.7 . . ?
O004 C01K C01Q 109.9(4) . . ?
H01Q C01K H01R 108.2 . . ?
C01Q C01K H01Q 109.7 . . ?
C01Q C01K H01R 109.7 . . ?
N00A C01L C016 103.9(4) . . ?
N00A C01L H01S 128.0 . . ?
C016 C01L H01S 128.0 . . ?
C01W C01M C023 119.6(5) . . ?
C026 C01M C01W 118.8(5) . . ?
C026 C01M C023 121.5(5) . . ?
C018 C01N C15 110.0(7) . . ?
C8 C01N C018 112.6(7) . . ?
C8 C01N C6 109.1(8) . . ?
C6 C01N C018 108.7(7) . . ?
C7 C01N C018 107.8(6) . . ?
C7 C01N C15 106.0(8) . . ?
C7 C01N C17 117.2(8) . . ?
C16 C01N C018 114.4(7) . . ?
C16 C01N C8 109.1(9) . . ?
C16 C01N C6 102.3(8) . . ?
C17 C01N C018 113.0(7) . . ?
C17 C01N C15 102.5(8) . . ?
N008 C01O C01D 114.3(4) . . ?
N008 C01O H01T 108.7 . . ?
N008 C01O H01U 108.7 . . ?
C01D C01O H01T 108.7 . . ?
C01D C01O H01U 108.7 . . ?
H01T C01O H01U 107.6 . . ?
O005 C01P H01V 109.6 . . ?
O005 C01P H01W 109.6 . . ?
O005 C01P C01U 110.4(4) . . ?
H01V C01P H01W 108.1 . . ?
C01U C01P H01V 109.6 . . ?
C01U C01P H01W 109.6 . . ?
C01K C01Q H01X 109.1 . . ?
C01K C01Q H01Y 109.1 . . ?
C01K C01Q C01X 112.4(4) . . ?
H01X C01Q H01Y 107.9 . . ?
C01X C01Q H01X 109.1 . . ?
C01X C01Q H01Y 109.1 . . ?
C01C C01R C1 109.7(6) . . ?
C01C C01R C2 110.3(6) . . ?
C01C C01R C0 110.3(6) . . ?
C01C C01R C10 112.5(6) . . ?
C01C C01R C11 113.0(6) . . ?
C0 C01R C1 108.8(8) . . ?
C0 C01R C11 108.2(8) . . ?
C9 C01R C01C 108.0(6) . . ?
C9 C01R C2 110.6(8) . . ?
C9 C01R C10 110.6(8) . . ?
C10 C01R C2 104.9(8) . . ?
C11 C01R C1 106.8(8) . . ?
O007 C01S C01X 112.5(4) . . ?
O00D C01S O007 123.0(5) . . ?
O00D C01S C01X 124.4(5) . . ?
C01D C01T H01Z 120.1 . . ?
C01D C01T C025 119.8(5) . . ?
C025 C01T H01Z 120.1 . . ?
C01P C01U H01 109.5 . . ?
C01P C01U H 109.5 . . ?
C01P C01U HA 109.5 . . ?
H01 C01U H 109.5 . . ?
H01 C01U HA 109.5 . . ?
H C01U HA 109.5 . . ?
C01I C01V H1 120.2 . . ?
C024 C01V C01I 119.6(5) . . ?
C024 C01V H1 120.2 . . ?
C01M C01W H2 119.8 . . ?
C01Y C01W C01M 120.5(5) . . ?
C01Y C01W H2 119.8 . . ?
C01Q C01X H3 107.5 . . ?
C01Q C01X HB 107.5 . . ?
C01S C01X C01Q 119.4(4) . . ?
C01S C01X H3 107.5 . . ?
C01S C01X HB 107.5 . . ?
H3 C01X HB 107.0 . . ?
C01W C01Y H4 120.0 . . ?
C021 C01Y C01W 119.9(5) . . ?
C021 C01Y H4 120.0 . . ?
C01H C01Z H5 109.5 . . ?
C01H C01Z HC 109.5 . . ?
C01H C01Z HD 109.5 . . ?
H5 C01Z HC 109.5 . . ?
H5 C01Z HD 109.5 . . ?
HC C01Z HD 109.5 . . ?
C01H C020 H02A 109.5 . . ?
C01H C020 H02B 109.5 . . ?
C01H C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01Y C021 H021 120.0 . . ?
C028 C021 C01Y 120.1(5) . . ?
C028 C021 H021 120.0 . . ?
O007 C022 H02D 109.8 . . ?
O007 C022 H02E 109.8 . . ?
H02D C022 H02E 108.2 . . ?
C029 C022 O007 109.4(4) . . ?
C029 C022 H02D 109.8 . . ?
C029 C022 H02E 109.8 . . ?
N00A C023 C01M 113.6(4) . . ?
N00A C023 H02F 108.9 . . ?
N00A C023 H02G 108.9 . . ?
C01M C023 H02F 108.9 . . ?
C01M C023 H02G 108.9 . . ?
H02F C023 H02G 107.7 . . ?
C01V C024 H024 119.9 . . ?
C01V C024 C025 120.2(5) . . ?
C025 C024 H024 119.9 . . ?
C01T C025 H025 119.9 . . ?
C024 C025 C01T 120.1(5) . . ?
C024 C025 H025 119.9 . . ?
C01M C026 H026 120.0 . . ?
C01M C026 C028 120.1(5) . . ?
C028 C026 H026 120.0 . . ?
C01H C027 H02H 109.5 . . ?
C01H C027 H02I 109.5 . . ?
C01H C027 H02J 109.5 . . ?
H02H C027 H02I 109.5 . . ?
H02H C027 H02J 109.5 . . ?
H02I C027 H02J 109.5 . . ?
C021 C028 C026 120.6(5) . . ?
C021 C028 H028 119.7 . . ?
C026 C028 H028 119.7 . . ?
C022 C029 H02K 109.5 . . ?
C022 C029 H02L 109.5 . . ?
C022 C029 H02M 109.5 . . ?
H02K C029 H02L 109.5 . . ?
H02K C029 H02M 109.5 . . ?
H02L C029 H02M 109.5 . . ?
C01J C3 H3A 109.5 . . ?
C01J C3 H3B 109.5 . . ?
C01J C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01N C8 H8A 109.5 . . ?
C01N C8 H8B 109.5 . . ?
C01N C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01J C5 H5A 109.5 . . ?
C01J C5 H5B 109.5 . . ?
C01J C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01J C4 H4A 109.5 . . ?
C01J C4 H4B 109.5 . . ?
C01J C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01N C6 H6A 109.5 . . ?
C01N C6 H6B 109.5 . . ?
C01N C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01N C7 H7A 109.5 . . ?
C01N C7 H7B 109.5 . . ?
C01N C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C01R C1 H1A 109.5 . . ?
C01R C1 H1B 109.5 . . ?
C01R C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01R C2 H2A 109.5 . . ?
C01R C2 H2B 109.5 . . ?
C01R C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01R C0 H0A 109.5 . . ?
C01R C0 H0B 109.5 . . ?
C01R C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01R C9 H9A 109.5 . . ?
C01R C9 H9B 109.5 . . ?
C01R C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01R C10 H10A 109.5 . . ?
C01R C10 H10B 109.5 . . ?
C01R C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C01R C11 H11A 109.5 . . ?
C01R C11 H11B 109.5 . . ?
C01R C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C01J C12 H12A 109.5 . . ?
C01J C12 H12B 109.5 . . ?
C01J C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01J C13 H13A 109.5 . . ?
C01J C13 H13B 109.5 . . ?
C01J C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01J C14 H14A 109.5 . . ?
C01J C14 H14B 109.5 . . ?
C01J C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C01N C15 H15A 109.5 . . ?
C01N C15 H15B 109.5 . . ?
C01N C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C01N C16 H16A 109.5 . . ?
C01N C16 H16B 109.5 . . ?
C01N C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01N C17 H17A 109.5 . . ?
C01N C17 H17B 109.5 . . ?
C01N C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00H C00K C00X 7.6(6) . . . . ?
O001 C00H C00K C015 178.2(4) . . . . ?
O001 C00H C00M C00Y -3.7(6) . . . . ?
O001 C00H C00M C00Z -177.4(3) . . . . ?
O002 C00F C00J C00Q -178.2(4) . . . . ?
O002 C00F C00J C00Y 6.4(6) . . . . ?
O002 C00F C00L C011 -5.7(6) . . . . ?
O002 C00F C00L C012 177.0(4) . . . . ?
O003 C00G C00O C019 7.3(6) . . . . ?
O003 C00G C00O C01B -176.1(4) . . . . ?
O003 C00G C00P C00X -9.5(6) . . . . ?
O003 C00G C00P C014 175.5(4) . . . . ?
O004 C00I C00R C00U -179.5(4) . . . . ?
O004 C00I C00R C011 6.3(6) . . . . ?
O004 C00I C00V C00W -178.9(3) . . . . ?
O004 C00I C00V C019 -1.6(6) . . . . ?
O004 C01K C01Q C01X 159.8(4) . . . . ?
O005 C010 C01F C01A 141.5(4) . . . . ?
O006 C010 C01F C01A -37.7(6) . . . . ?
O007 C01S C01X C01Q 41.7(6) . . . . ?
N009 C00N C013 N008 0.1(5) . . . . ?
N009 C00N C01E O003 109.1(4) . . . . ?
N00B C016 C017 O002 81.5(5) . . . . ?
N00B C016 C01L N00A -0.5(5) . . . . ?
N00C N008 C013 C00N 0.1(5) . . . . ?
N00C N008 C01O C01D -85.8(5) . . . . ?
N00C N009 C00N C013 -0.3(5) . . . . ?
N00C N009 C00N C01E 175.2(4) . . . . ?
O00D C01S C01X C01Q -142.5(5) . . . . ?
N00E N00A C01L C016 0.9(5) . . . . ?
N00E N00A C023 C01M 90.3(6) . . . . ?
N00E N00B C016 C017 178.7(4) . . . . ?
N00E N00B C016 C01L 0.0(5) . . . . ?
C00F O002 C017 C016 178.9(3) . . . . ?
C00F C00J C00Q C00S 1.2(6) . . . . ?
C00F C00J C00Y C00M 109.1(4) . . . . ?
C00F C00L C011 C00R -110.8(4) . . . . ?
C00F C00L C012 C00S 1.3(6) . . . . ?
C00G O003 C01E C00N 176.6(3) . . . . ?
C00G C00O C019 C00V 113.9(4) . . . . ?
C00G C00O C01B C01C -0.6(7) . . . . ?
C00G C00P C00X C00K -116.3(4) . . . . ?
C00G C00P C014 C01C 1.8(7) . . . . ?
C00H O001 C01G C01A -164.9(4) . . . . ?
C00H C00K C00X C00P 80.4(5) . . . . ?
C00H C00K C015 C018 -1.8(6) . . . . ?
C00H C00M C00Y C00J -81.6(5) . . . . ?
C00H C00M C00Z C018 0.2(6) . . . . ?
C00I O004 C01K C01Q 98.9(4) . . . . ?
C00I C00R C00U C00T -3.3(6) . . . . ?
C00I C00R C011 C00L 76.6(5) . . . . ?
C00I C00V C00W C00T -0.2(6) . . . . ?
C00I C00V C019 C00O -77.3(5) . . . . ?
C00J C00F C00L C011 174.2(4) . . . . ?
C00J C00F C00L C012 -3.1(6) . . . . ?
C00J C00Q C00S C012 -2.9(6) . . . . ?
C00J C00Q C00S C01J 175.4(4) . . . . ?
C00K C00H C00M C00Y 172.7(4) . . . . ?
C00K C00H C00M C00Z -1.1(6) . . . . ?
C00K C015 C018 C00Z 1.0(6) . . . . ?
C00K C015 C018 C01N -175.3(4) . . . . ?
C00L C00F C00J C00Q 2.0(6) . . . . ?
C00L C00F C00J C00Y -173.5(4) . . . . ?
C00M C00H C00K C00X -168.8(4) . . . . ?
C00M C00H C00K C015 1.8(6) . . . . ?
C00M C00Z C018 C015 -0.2(6) . . . . ?
C00M C00Z C018 C01N 176.1(4) . . . . ?
C00N N009 N00C N008 0.3(5) . . . . ?
C00O C00G C00P C00X 169.4(4) . . . . ?
C00O C00G C00P C014 -5.6(6) . . . . ?
C00O C01B C01C C014 -3.0(7) . . . . ?
C00O C01B C01C C01R -178.4(4) . . . . ?
C00P C00G C00O C019 -171.5(4) . . . . ?
C00P C00G C00O C01B 5.0(6) . . . . ?
C00P C014 C01C C01B 2.4(7) . . . . ?
C00P C014 C01C C01R 177.9(4) . . . . ?
C00Q C00J C00Y C00M -66.3(5) . . . . ?
C00Q C00S C012 C00L 1.6(6) . . . . ?
C00Q C00S C01J C3 121.4(7) . . . . ?
C00Q C00S C01J C5 24.6(7) . . . . ?
C00Q C00S C01J C4 -90.4(7) . . . . ?
C00Q C00S C01J C12 144.6(6) . . . . ?
C00Q C00S C01J C13 -118.2(6) . . . . ?
C00Q C00S C01J C14 1.3(8) . . . . ?
C00R C00I C00V C00W -3.2(6) . . . . ?
C00R C00I C00V C019 174.1(4) . . . . ?
C00U C00R C011 C00L -97.5(4) . . . . ?
C00U C00T C00W C00V 1.7(6) . . . . ?
C00U C00T C01H C01Z -71.3(5) . . . . ?
C00U C00T C01H C020 47.1(5) . . . . ?
C00U C00T C01H C027 168.7(4) . . . . ?
C00V C00I C00R C00U 4.9(6) . . . . ?
C00V C00I C00R C011 -169.4(4) . . . . ?
C00W C00T C00U C00R 0.1(6) . . . . ?
C00W C00T C01H C01Z 107.8(5) . . . . ?
C00W C00T C01H C020 -133.7(4) . . . . ?
C00W C00T C01H C027 -12.1(6) . . . . ?
C00W C00V C019 C00O 99.9(4) . . . . ?
C00X C00K C015 C018 168.8(4) . . . . ?
C00X C00P C014 C01C -173.3(4) . . . . ?
C00Y C00J C00Q C00S 176.7(4) . . . . ?
C00Y C00M C00Z C018 -173.4(4) . . . . ?
C00Z C00M C00Y C00J 92.0(5) . . . . ?
C00Z C018 C01N C8 172.8(7) . . . . ?
C00Z C018 C01N C6 -66.2(7) . . . . ?
C00Z C018 C01N C7 70.4(8) . . . . ?
C00Z C018 C01N C15 -44.7(7) . . . . ?
C00Z C018 C01N C16 47.4(8) . . . . ?
C00Z C018 C01N C17 -158.5(7) . . . . ?
C010 O005 C01P C01U -80.8(5) . . . . ?
C011 C00L C012 C00S -176.1(4) . . . . ?
C011 C00R C00U C00T 170.9(4) . . . . ?
C012 C00L C011 C00R 66.5(5) . . . . ?
C012 C00S C01J C3 -60.4(7) . . . . ?
C012 C00S C01J C5 -157.3(6) . . . . ?
C012 C00S C01J C4 87.8(7) . . . . ?
C012 C00S C01J C12 -37.3(8) . . . . ?
C012 C00S C01J C13 59.9(7) . . . . ?
C012 C00S C01J C14 179.4(6) . . . . ?
C013 N008 N00C N009 -0.3(5) . . . . ?
C013 N008 C01O C01D 93.9(5) . . . . ?
C013 C00N C01E O003 -76.5(6) . . . . ?
C014 C00P C00X C00K 58.6(5) . . . . ?
C014 C01C C01R C1 58.0(8) . . . . ?
C014 C01C C01R C2 144.3(7) . . . . ?
C014 C01C C01R C0 -61.7(8) . . . . ?
C014 C01C C01R C9 -94.7(7) . . . . ?
C014 C01C C01R C10 27.6(8) . . . . ?
C014 C01C C01R C11 177.0(7) . . . . ?
C015 C00K C00X C00P -90.0(5) . . . . ?
C015 C018 C01N C8 -11.0(8) . . . . ?
C015 C018 C01N C6 110.0(7) . . . . ?
C015 C018 C01N C7 -113.4(7) . . . . ?
C015 C018 C01N C15 131.5(7) . . . . ?
C015 C018 C01N C16 -136.4(8) . . . . ?
C015 C018 C01N C17 17.7(8) . . . . ?
C016 N00B N00E N00A 0.6(5) . . . . ?
C017 O002 C00F C00J 92.2(4) . . . . ?
C017 O002 C00F C00L -87.9(4) . . . . ?
C017 C016 C01L N00A -179.1(4) . . . . ?
C019 C00O C01B C01C 176.0(4) . . . . ?
C019 C00V C00W C00T -177.5(4) . . . . ?
C01B C00O C019 C00V -62.6(5) . . . . ?
C01B C01C C01R C1 -126.8(7) . . . . ?
C01B C01C C01R C2 -40.4(8) . . . . ?
C01B C01C C01R C0 113.5(7) . . . . ?
C01B C01C C01R C9 80.5(7) . . . . ?
C01B C01C C01R C10 -157.2(7) . . . . ?
C01B C01C C01R C11 -7.7(9) . . . . ?
C01D C01I C01V C024 0.2(8) . . . . ?
C01D C01T C025 C024 0.0(8) . . . . ?
C01E O003 C00G C00O 86.8(4) . . . . ?
C01E O003 C00G C00P -94.3(4) . . . . ?
C01E C00N C013 N008 -174.8(4) . . . . ?
C01F C01A C01G O001 -175.9(3) . . . . ?
C01G O001 C00H C00K 94.3(4) . . . . ?
C01G O001 C00H C00M -89.2(5) . . . . ?
C01G C01A C01F C010 -59.0(5) . . . . ?
C01H C00T C00U C00R 179.3(4) . . . . ?
C01H C00T C00W C00V -177.4(4) . . . . ?
C01I C01D C01O N008 28.6(6) . . . . ?
C01I C01D C01T C025 0.5(7) . . . . ?
C01I C01V C024 C025 0.3(8) . . . . ?
C01J C00S C012 C00L -176.6(4) . . . . ?
C01K O004 C00I C00R 73.8(5) . . . . ?
C01K O004 C00I C00V -110.4(4) . . . . ?
C01K C01Q C01X C01S 63.9(6) . . . . ?
C01L N00A N00E N00B -1.0(5) . . . . ?
C01L N00A C023 C01M -84.0(7) . . . . ?
C01L C016 C017 O002 -100.0(5) . . . . ?
C01M C01W C01Y C021 0.5(8) . . . . ?
C01M C026 C028 C021 0.0(9) . . . . ?
C01O N008 N00C N009 179.5(4) . . . . ?
C01O N008 C013 C00N -179.7(4) . . . . ?
C01O C01D C01I C01V 177.1(4) . . . . ?
C01O C01D C01T C025 -177.3(5) . . . . ?
C01P O005 C010 O006 -4.1(6) . . . . ?
C01P O005 C010 C01F 176.7(4) . . . . ?
C01S O007 C022 C029 81.9(6) . . . . ?
C01T C01D C01I C01V -0.6(7) . . . . ?
C01T C01D C01O N008 -153.7(4) . . . . ?
C01V C024 C025 C01T -0.4(9) . . . . ?
C01W C01M C023 N00A -61.9(7) . . . . ?
C01W C01M C026 C028 -0.3(8) . . . . ?
C01W C01Y C021 C028 -0.8(8) . . . . ?
C01Y C021 C028 C026 0.6(9) . . . . ?
C022 O007 C01S O00D -3.2(7) . . . . ?
C022 O007 C01S C01X 172.7(4) . . . . ?
C023 N00A N00E N00B -176.3(4) . . . . ?
C023 N00A C01L C016 175.6(5) . . . . ?
C023 C01M C01W C01Y -178.6(5) . . . . ?
C023 C01M C026 C028 178.4(5) . . . . ?
C026 C01M C01W C01Y 0.1(8) . . . . ?
C026 C01M C023 N00A 119.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_sm37_cu_0m
_database_code_depnum_ccdc_archive 'CCDC 2201571'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT026_mo_sm37_cu_0m       
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check
RESPONSE: Because the only crystal was too small, only part of the reflections were strong enouch
;
# Added during the CSD deposition process: Monday 15 August 2022 04:57 PM
# end Validation Reply Form

_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H90 Cu O8'
_chemical_formula_sum            'C74 H90 Cu O8'
_chemical_formula_weight         1170.99
_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'
Cu Cu 0.3201 1.2651 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.242(2)
_cell_length_b                   14.810(2)
_cell_length_c                   22.121(4)
_cell_angle_alpha                97.483(5)
_cell_angle_beta                 98.817(5)
_cell_angle_gamma                109.567(5)
_cell_volume                     3662.7(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1037
_cell_measurement_temperature    100
_cell_measurement_theta_max      18.66
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0613 before and 0.0459 after correction. The Ratio of minimum to maximum transmission is 0.8450. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1254
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.2601
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36892
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4866
_reflns_number_total             12964
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         12964
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0995P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2417
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C16-C1AA
 2.5 with sigma of 0.01
 C1AA-C18
 2.5 with sigma of 0.01
 C18-C16
 2.5 with sigma of 0.01
 C15-C13
 2.5 with sigma of 0.01
 C13-C11
 2.5 with sigma of 0.01
 C15-C11
 2.5 with sigma of 0.01
 C5-C8A
 2.5 with sigma of 0.01
 C8A-C3
 2.5 with sigma of 0.01
 C3-C5
 2.5 with sigma of 0.01
 C17-C19
 2.5 with sigma of 0.01
 C02G-C8
 2.5 with sigma of 0.01
 C8-C9
 2.5 with sigma of 0.01
 C9-C02G
 2.5 with sigma of 0.01
 C19-C8B
 2.5 with sigma of 0.01
 C8B-C17
 2.5 with sigma of 0.01
 C16-C01J \\sim C1AA-C01J \\sim C18-C01J
 with sigma of 0.01
 C00T-C0 \\sim C14-C00T
 with sigma of 0.01
 C15-C14 \\sim C14-C13 \\sim C14-C11 \\sim C4-C0 \\sim C1-C0 \\sim C2-C0
 with sigma of 0.01
 C9-C01N \\sim C12-C01N \\sim C02G-C01N \\sim C7-C01N \\sim C8-C01N \\sim
C6-C01N
 with sigma of 0.01
 C19-C020 \\sim C5-C020 \\sim C8B-C020 \\sim C8A-C020 \\sim C17-C020 \\sim
C3-C020
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C14) = Uanis(C11) = Uanis(C15) = Uanis(C1) = Uanis(C2) =
Uanis(C4) = Uanis(C13)
Uanis(C7) = Uanis(C8) = Uanis(C6) = Uanis(C9) = Uanis(C12) = Uanis(C02G)
Uanis(C024) = Uanis(C026) = Uanis(C021)
Uanis(C8B) = Uanis(C8A) = Uanis(C17) = Uanis(C3) = Uanis(C19) = Uanis(C5) =
Uanis(C020)
4. Others
 Fixed Sof: C0(0.6) C1(0.6) H1A(0.6) H1B(0.6) H1C(0.6) C021(0.75) H02A(0.75)
 H02B(0.75) H02C(0.75) C024(0.75) H02D(0.75) H02E(0.75) H02F(0.75) C026(0.75)
 H02G(0.75) H02H(0.75) H02I(0.75) C2(0.6) H2A(0.6) H2B(0.6) H2C(0.6) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C4(0.6) H4A(0.6) H4B(0.6) H4C(0.6) C02G(0.5)
 H02J(0.5) H02K(0.5) H02L(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) H9C(0.5) C12(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C1AA(0.25) H1AA(0.25)
 H1AB(0.25) H1AC(0.25) C16(0.25) H16A(0.25) H16B(0.25) H16C(0.25) C18(0.25)
 H18A(0.25) H18B(0.25) H18C(0.25) C11(0.4) H11A(0.4) H11B(0.4) H11C(0.4)
 C13(0.4) H13A(0.4) H13B(0.4) H13C(0.4) C14(0.4) C15(0.4) H15A(0.4) H15B(0.4)
 H15C(0.4) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 H8AC(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00C), C00P(H00E,H00F), C00V(H00G,H00H), C011(H01A,H01B), C012(H01C,
 H01D), C013(H01E,H01F), C014(H01G,H01H), C018(H01I,H01J), C01E(H01M,H01N),
 C01K(H01Q,H01R), C01L(H01S,H01T), C01S(H01Z,H), C01W(H2,HC), C01Y(H4,HD)
5.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C016(H016), C019(H019), C01A(H01K), C01C(H01L), C01G(H01O),
 C01H(H01P), C01M(H01U), C01O(H01V), C01P(H01W), C01Q(H01X), C01R(H01Y),
 C01V(H1), C01X(H3)
5.c Idealised Me refined as rotating group:
 C01T(H01,HA,HB), C1(H1A,H1B,H1C), C01Z(H5,HE,HF), C021(H02A,H02B,H02C),
 C024(H02D,H02E,H02F), C026(H02G,H02H,H02I), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C02G(H02J,H02K,H02L), C5(H5A,H5B,H5C), C8B(H8BA,H8BB,H8BC),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C12(H12A,
 H12B,H12C), C1AA(H1AA,H1AB,H1AC), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C),
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C8A(H8AA,H8AB,H8AC), C19(H19A,H19B,H19C)
;
_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
Cu01 Cu 0.34756(8) 0.54028(6) 0.52913(4) 0.0411(3) Uani 1 1 d . . . . .
O002 O 0.5494(4) 0.7420(3) 0.27593(18) 0.0349(11) Uani 1 1 d . . . . .
O003 O 0.7441(4) 0.6322(3) 0.21977(19) 0.0384(11) Uani 1 1 d . . . . .
O004 O 0.8344(4) 0.8065(3) 0.34445(18) 0.0385(11) Uani 1 1 d . . . . .
O005 O 0.6759(4) 0.4409(3) 0.38744(18) 0.0386(12) Uani 1 1 d . . . . .
O006 O 0.5023(4) 0.6346(3) 0.56215(19) 0.0389(12) Uani 1 1 d . . . . .
O007 O 0.4511(4) 0.5501(3) 0.17439(18) 0.0403(12) Uani 1 1 d . . . . .
O008 O 0.3717(4) 0.5304(3) 0.44512(19) 0.0406(12) Uani 1 1 d . . . . .
O009 O 0.8096(4) 0.5512(3) 0.50343(19) 0.0397(12) Uani 1 1 d . . . . .
C00A C 0.5074(6) 0.8176(4) 0.2676(3) 0.0360(17) Uani 1 1 d . . . . .
C00B C 0.5732(6) 0.6324(4) 0.4679(3) 0.0349(17) Uani 1 1 d . . . . .
H00B H 0.640748 0.656125 0.450082 0.042 Uiso 1 1 calc R U . . .
C00C C 0.4270(6) 0.9686(4) 0.2503(3) 0.0391(17) Uani 1 1 d . . . . .
C00D C 0.3669(6) 0.8750(5) 0.2144(3) 0.0399(18) Uani 1 1 d . . . . .
H00D H 0.298116 0.864013 0.183649 0.048 Uiso 1 1 calc R U . . .
C00E C 0.4037(6) 0.7970(5) 0.2219(3) 0.0371(17) Uani 1 1 d . . . . .
C00F C 0.7009(6) 0.7349(5) 0.5703(3) 0.0365(17) Uani 1 1 d . . . . .
C00G C 0.5868(7) 0.6644(5) 0.5322(3) 0.0385(18) Uani 1 1 d . . . . .
C00H C 0.4677(6) 0.6118(4) 0.1311(3) 0.0363(17) Uani 1 1 d . . . . .
C00I C 0.7768(7) 0.4702(5) 0.3721(3) 0.0378(18) Uani 1 1 d . . . . .
C00J C 0.4665(6) 0.5346(4) 0.3601(3) 0.0411(18) Uani 1 1 d . . . . .
H00A H 0.383342 0.511409 0.336672 0.049 Uiso 1 1 calc R U . . .
H00C H 0.492148 0.477784 0.356970 0.049 Uiso 1 1 calc R U . . .
C00K C 0.5709(6) 0.9093(5) 0.3033(3) 0.0388(17) Uani 1 1 d . . . . .
C00L C 0.4686(7) 0.5687(5) 0.4284(3) 0.0373(18) Uani 1 1 d . . . . .
C00M C 0.7788(6) 0.9319(5) 0.3026(3) 0.0400(18) Uani 1 1 d . . . . .
C00N C 0.7480(6) 0.6059(4) 0.1122(3) 0.0346(16) Uani 1 1 d . . . . .
C00O C 0.9204(6) 0.7231(5) 0.1871(3) 0.0375(17) Uani 1 1 d . . . . .
C00P C 0.3534(6) 0.4593(4) 0.1497(3) 0.0422(18) Uani 1 1 d . . . . .
H00E H 0.363202 0.428058 0.109528 0.051 Uiso 1 1 calc R U . . .
H00F H 0.277850 0.471027 0.142361 0.051 Uiso 1 1 calc R U . . .
C00Q C 0.8950(7) 0.5707(5) 0.4737(3) 0.0406(18) Uani 1 1 d . . . . .
C00R C 1.0133(7) 0.6380(5) 0.5130(3) 0.0423(19) Uani 1 1 d . . . . .
C00S C 0.8452(6) 0.8701(5) 0.3026(3) 0.0371(17) Uani 1 1 d . . . . .
C00T C 0.4847(6) 0.7237(4) 0.0378(3) 0.0418(18) Uani 1 1 d D . . . .
C00U C 0.8055(6) 0.6521(5) 0.1730(3) 0.0348(17) Uani 1 1 d . . . . .
C00V C 0.9074(6) 0.8487(5) 0.4055(3) 0.0434(18) Uani 1 1 d . . . . .
H00G H 0.872827 0.808674 0.435138 0.052 Uiso 1 1 calc R U . . .
H00H H 0.905521 0.914755 0.418036 0.052 Uiso 1 1 calc R U . . .
C00W C 0.8822(6) 0.5319(4) 0.4109(3) 0.0377(17) Uani 1 1 d . . . . .
H00W H 0.951111 0.549146 0.393609 0.045 Uiso 1 1 calc R U . . .
C00X C 0.5480(6) 0.6607(4) 0.0432(3) 0.0407(18) Uani 1 1 d . . . . .
H00X H 0.596230 0.655178 0.014201 0.049 Uiso 1 1 calc R U . . .
C00Y C 1.1199(7) 0.6485(5) 0.4928(3) 0.0418(18) Uani 1 1 d . . . . .
H00Y H 1.118070 0.613681 0.453201 0.050 Uiso 1 1 calc R U . . .
C00Z C 0.9151(6) 0.9247(5) 0.2133(3) 0.0401(17) Uani 1 1 d . . . . .
H00Z H 0.962486 0.922632 0.183322 0.048 Uiso 1 1 calc R U . . .
C010 C 0.4210(6) 0.7332(5) 0.0837(3) 0.047(2) Uani 1 1 d . . . . .
H010 H 0.381382 0.778402 0.082453 0.056 Uiso 1 1 calc R U . . .
C011 C 0.5428(6) 0.6097(4) 0.3277(3) 0.0360(17) Uani 1 1 d . . . . .
H01A H 0.625378 0.637367 0.352235 0.043 Uiso 1 1 calc R U . . .
H01B H 0.543498 0.576885 0.285911 0.043 Uiso 1 1 calc R U . . .
C012 C 0.7752(6) 0.4314(5) 0.3042(3) 0.0372(17) Uani 1 1 d . . . . .
H01C H 0.730601 0.360029 0.294220 0.045 Uiso 1 1 calc R U . . .
H01D H 0.857711 0.442322 0.299744 0.045 Uiso 1 1 calc R U . . .
C013 C 0.6912(6) 0.9299(5) 0.3443(3) 0.0423(18) Uani 1 1 d . . . . .
H01E H 0.717157 0.993502 0.373362 0.051 Uiso 1 1 calc R U . . .
H01F H 0.686288 0.878304 0.369274 0.051 Uiso 1 1 calc R U . . .
C014 C 0.9699(6) 0.7894(5) 0.2504(3) 0.0398(18) Uani 1 1 d . . . . .
H01G H 1.056440 0.823290 0.255534 0.048 Uiso 1 1 calc R U . . .
H01H H 0.956280 0.750053 0.283293 0.048 Uiso 1 1 calc R U . . .
C015 C 0.5417(6) 0.6063(4) 0.0901(3) 0.0356(17) Uani 1 1 d . . . . .
C016 C 0.5285(6) 0.9845(5) 0.2943(3) 0.0421(18) Uani 1 1 d . . . . .
H016 H 0.570305 1.047940 0.319046 0.051 Uiso 1 1 calc R U . . .
C017 C 0.9106(6) 0.8641(4) 0.2571(3) 0.0350(17) Uani 1 1 d . . . . .
C018 C 0.7195(6) 0.4791(4) 0.2565(3) 0.0415(18) Uani 1 1 d . . . . .
H01I H 0.715020 0.446452 0.213745 0.050 Uiso 1 1 calc R U . . .
H01J H 0.637740 0.470456 0.261433 0.050 Uiso 1 1 calc R U . . .
C019 C 0.7870(6) 0.9898(5) 0.2574(3) 0.0433(18) Uani 1 1 d . . . . .
H019 H 0.744765 1.033191 0.257879 0.052 Uiso 1 1 calc R U . . .
C01A C 0.9105(6) 0.8695(5) 0.6439(4) 0.0473(19) Uani 1 1 d . . . . .
H01K H 0.982808 0.915152 0.669157 0.057 Uiso 1 1 calc R U . . .
C01B C 0.4126(6) 0.6804(5) 0.1308(3) 0.0406(18) Uani 1 1 d . . . . .
C01C C 0.7348(6) 0.7303(5) 0.6318(3) 0.0446(18) Uani 1 1 d . . . . .
H01L H 0.685575 0.680750 0.649385 0.054 Uiso 1 1 calc R U . . .
C0 C 0.4682(9) 0.7693(7) -0.0199(4) 0.0501(14) Uani 0.6 1 d D . P A 2
C01E C 0.6191(6) 0.5433(4) 0.0953(3) 0.0392(18) Uani 1 1 d . . . . .
H01M H 0.599234 0.503568 0.127551 0.047 Uiso 1 1 calc R U . . .
H01N H 0.602283 0.498175 0.055044 0.047 Uiso 1 1 calc R U . . .
C01F C 0.8525(6) 0.9883(5) 0.2120(3) 0.0466(19) Uani 1 1 d . . . . .
C01G C 0.8773(7) 0.8761(5) 0.5838(3) 0.052(2) Uani 1 1 d . . . . .
H01O H 0.926323 0.927475 0.567448 0.063 Uiso 1 1 calc R U . . .
C01H C 1.0177(7) 0.6883(5) 0.5705(3) 0.0441(18) Uani 1 1 d . . . . .
H01P H 0.946521 0.681396 0.584790 0.053 Uiso 1 1 calc R U . . .
C01I C 0.9280(7) 0.6931(5) 0.0773(3) 0.0415(18) Uani 1 1 d . . . . .
C01J C 0.3840(6) 1.0524(5) 0.2389(3) 0.0474(19) Uani 1 1 d D . . . .
C01K C 0.4975(6) 0.6896(5) 0.3212(3) 0.0439(19) Uani 1 1 d . . . . .
H01Q H 0.410061 0.662293 0.307588 0.053 Uiso 1 1 calc R U . . .
H01R H 0.518294 0.734615 0.361962 0.053 Uiso 1 1 calc R U . . .
C01L C 0.7919(6) 0.5868(5) 0.2657(3) 0.0405(18) Uani 1 1 d . . . . .
H01S H 0.793330 0.619662 0.307931 0.049 Uiso 1 1 calc R U . . .
H01T H 0.874501 0.595273 0.262832 0.049 Uiso 1 1 calc R U . . .
C01M C 0.8393(7) 0.7969(6) 0.6679(3) 0.052(2) Uani 1 1 d . . . . .
H01U H 0.862340 0.792418 0.710048 0.062 Uiso 1 1 calc R U . . .
C01N C 0.8497(6) 1.0452(5) 0.1594(3) 0.056(2) Uani 1 1 d D . . . .
C01O C 0.9793(6) 0.7409(5) 0.1387(3) 0.0400(17) Uani 1 1 d . . . . .
H01V H 1.057856 0.787569 0.147840 0.048 Uiso 1 1 calc R U . . .
C01P C 1.1252(8) 0.7487(5) 0.6076(4) 0.057(2) Uani 1 1 d . . . . .
H01W H 1.127025 0.783451 0.647181 0.068 Uiso 1 1 calc R U . . .
C01Q C 0.7737(7) 0.8096(5) 0.5460(3) 0.051(2) Uani 1 1 d . . . . .
H01X H 0.752117 0.814511 0.503829 0.061 Uiso 1 1 calc R U . . .
C01R C 1.2259(7) 0.7089(5) 0.5302(4) 0.051(2) Uani 1 1 d . . . . .
H01Y H 1.297201 0.716023 0.516020 0.061 Uiso 1 1 calc R U . . .
C01S C 1.0345(7) 0.8571(5) 0.4110(3) 0.050(2) Uani 1 1 d . . . . .
H01Z H 1.071169 0.900652 0.383489 0.060 Uiso 1 1 calc R U . . .
H H 1.036903 0.791834 0.396472 0.060 Uiso 1 1 calc R U . . .
C01T C 1.1069(7) 0.8973(5) 0.4779(3) 0.054(2) Uani 1 1 d . . . . .
H01 H 1.187633 0.898047 0.479405 0.081 Uiso 1 1 calc R U . . .
HA H 1.069574 0.855650 0.505562 0.081 Uiso 1 1 calc R U . . .
HB H 1.109855 0.963922 0.491398 0.081 Uiso 1 1 calc R U . . .
C1 C 0.4782(14) 0.8758(9) -0.0013(9) 0.0501(14) Uani 0.6 1 d D . P A 2
H1A H 0.412402 0.877756 0.018479 0.075 Uiso 0.6 1 calc R U P A 2
H1B H 0.474873 0.904843 -0.038576 0.075 Uiso 0.6 1 calc R U P A 2
H1C H 0.553631 0.912898 0.028109 0.075 Uiso 0.6 1 calc R U P A 2
C01V C 0.8136(7) 0.6270(5) 0.0655(3) 0.047(2) Uani 1 1 d . . . . .
H1 H 0.777030 0.593847 0.023745 0.057 Uiso 1 1 calc R U . . .
C01W C 0.3422(7) 0.6964(5) 0.1804(3) 0.049(2) Uani 1 1 d . . . . .
H2 H 0.261589 0.689853 0.159542 0.058 Uiso 1 1 calc R U . . .
HC H 0.334228 0.645770 0.206243 0.058 Uiso 1 1 calc R U . . .
C01X C 1.2312(8) 0.7600(5) 0.5883(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 1.305120 0.801497 0.614336 0.066 Uiso 1 1 calc R U . . .
C01Y C 0.3521(7) 0.3932(5) 0.1976(3) 0.059(2) Uani 1 1 d . . . . .
H4 H 0.428978 0.383597 0.205060 0.071 Uiso 1 1 calc R U . . .
HD H 0.343594 0.426081 0.237592 0.071 Uiso 1 1 calc R U . . .
C01Z C 0.2563(7) 0.2978(5) 0.1776(3) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.264592 0.264591 0.138245 0.097 Uiso 1 1 calc R U . . .
HE H 0.179761 0.306669 0.171632 0.097 Uiso 1 1 calc R U . . .
HF H 0.260131 0.258279 0.209549 0.097 Uiso 1 1 calc R U . . .
C020 C 0.9970(7) 0.7124(6) 0.0248(4) 0.090(2) Uani 1 1 d D . . . .
C021 C 0.2495(9) 1.0210(7) 0.2464(5) 0.0650(19) Uani 0.75 1 d . . P B 1
H02A H 0.200261 0.963064 0.214628 0.098 Uiso 0.75 1 calc R U P B 1
H02B H 0.221259 1.074673 0.241295 0.098 Uiso 0.75 1 calc R U P B 1
H02C H 0.244366 1.005911 0.287983 0.098 Uiso 0.75 1 calc R U P B 1
C024 C 0.4517(10) 1.1469(7) 0.2836(5) 0.0650(19) Uani 0.75 1 d . . P B 1
H02D H 0.449261 1.136902 0.326372 0.098 Uiso 0.75 1 calc R U P B 1
H02E H 0.415864 1.195219 0.274869 0.098 Uiso 0.75 1 calc R U P B 1
H02F H 0.534218 1.170683 0.278845 0.098 Uiso 0.75 1 calc R U P B 1
C026 C 0.3822(10) 1.0634(7) 0.1718(5) 0.0650(19) Uani 0.75 1 d . . P B 1
H02G H 0.460802 1.072666 0.162827 0.098 Uiso 0.75 1 calc R U P B 1
H02H H 0.361445 1.120234 0.164989 0.098 Uiso 0.75 1 calc R U P B 1
H02I H 0.323374 1.004501 0.144095 0.098 Uiso 0.75 1 calc R U P B 1
C2 C 0.3457(10) 0.7119(8) -0.0625(5) 0.0501(14) Uani 0.6 1 d D . P A 2
H2A H 0.335551 0.642829 -0.072925 0.075 Uiso 0.6 1 calc R U P A 2
H2B H 0.339708 0.738065 -0.100826 0.075 Uiso 0.6 1 calc R U P A 2
H2C H 0.283782 0.718312 -0.040833 0.075 Uiso 0.6 1 calc R U P A 2
C3 C 1.0644(14) 0.8228(7) 0.0311(7) 0.090(2) Uani 0.5 1 d D . P C 2
H3A H 1.007757 0.854686 0.020113 0.136 Uiso 0.5 1 calc R U P C 2
H3B H 1.120148 0.833092 0.003024 0.136 Uiso 0.5 1 calc R U P C 2
H3C H 1.108142 0.850810 0.074235 0.136 Uiso 0.5 1 calc R U P C 2
C4 C 0.5635(11) 0.7647(9) -0.0566(5) 0.0501(14) Uani 0.6 1 d D . P A 2
H4A H 0.642297 0.802581 -0.030527 0.075 Uiso 0.6 1 calc R U P A 2
H4B H 0.552844 0.792024 -0.094169 0.075 Uiso 0.6 1 calc R U P A 2
H4C H 0.556302 0.696540 -0.068642 0.075 Uiso 0.6 1 calc R U P A 2
C02G C 0.7203(8) 1.0151(11) 0.1249(7) 0.081(3) Uani 0.5 1 d D . P D 2
H02J H 0.680684 0.944199 0.119333 0.121 Uiso 0.5 1 calc R U P D 2
H02K H 0.718296 1.033992 0.084025 0.121 Uiso 0.5 1 calc R U P D 2
H02L H 0.679228 1.048007 0.149362 0.121 Uiso 0.5 1 calc R U P D 2
C5 C 0.9251(13) 0.6703(11) -0.0423(5) 0.090(2) Uani 0.5 1 d D . P C 2
H5A H 0.887818 0.599122 -0.047875 0.136 Uiso 0.5 1 calc R U P C 2
H5B H 0.978034 0.686310 -0.071589 0.136 Uiso 0.5 1 calc R U P C 2
H5C H 0.863655 0.698428 -0.050372 0.136 Uiso 0.5 1 calc R U P C 2
C8B C 1.0051(15) 0.6171(8) -0.0070(7) 0.090(2) Uani 0.5 1 d D . P C 1
H8BA H 1.053397 0.594658 0.022664 0.136 Uiso 0.5 1 calc R U P C 1
H8BB H 1.041789 0.628600 -0.043053 0.136 Uiso 0.5 1 calc R U P C 1
H8BC H 0.925319 0.567163 -0.020938 0.136 Uiso 0.5 1 calc R U P C 1
C6 C 0.9759(10) 1.1113(12) 0.1591(8) 0.081(3) Uani 0.5 1 d D . P D 1
H6A H 1.008769 1.159624 0.198158 0.121 Uiso 0.5 1 calc R U P D 1
H6B H 0.974528 1.144946 0.123829 0.121 Uiso 0.5 1 calc R U P D 1
H6C H 1.025375 1.071624 0.155086 0.121 Uiso 0.5 1 calc R U P D 1
C7 C 0.8092(17) 0.9682(10) 0.0974(5) 0.081(3) Uani 0.5 1 d D . P D 1
H7A H 0.867319 0.936447 0.094796 0.121 Uiso 0.5 1 calc R U P D 1
H7B H 0.803220 1.000838 0.061917 0.121 Uiso 0.5 1 calc R U P D 1
H7C H 0.731675 0.918989 0.096576 0.121 Uiso 0.5 1 calc R U P D 1
C8 C 0.9267(12) 1.0359(12) 0.1122(6) 0.081(3) Uani 0.5 1 d D . P D 2
H8A H 1.008118 1.050337 0.134460 0.121 Uiso 0.5 1 calc R U P D 2
H8B H 0.926495 1.082141 0.084344 0.121 Uiso 0.5 1 calc R U P D 2
H8C H 0.894762 0.969161 0.087651 0.121 Uiso 0.5 1 calc R U P D 2
C9 C 0.8923(14) 1.1557(7) 0.1894(6) 0.081(3) Uani 0.5 1 d D . P D 2
H9A H 0.843972 1.164904 0.219431 0.121 Uiso 0.5 1 calc R U P D 2
H9B H 0.884085 1.193194 0.156756 0.121 Uiso 0.5 1 calc R U P D 2
H9C H 0.975666 1.178448 0.210930 0.121 Uiso 0.5 1 calc R U P D 2
C12 C 0.7571(14) 1.0933(13) 0.1560(8) 0.081(3) Uani 0.5 1 d D . P D 1
H12A H 0.680215 1.045340 0.157643 0.121 Uiso 0.5 1 calc R U P D 1
H12B H 0.750365 1.117246 0.116851 0.121 Uiso 0.5 1 calc R U P D 1
H12C H 0.781120 1.148139 0.191292 0.121 Uiso 0.5 1 calc R U P D 1
C1AA C 0.4860(14) 1.1343(14) 0.2219(10) 0.037(7) Uiso 0.25 1 d D . P B 2
H1AA H 0.562446 1.138018 0.245580 0.056 Uiso 0.25 1 calc R U P B 2
H1AB H 0.476058 1.197027 0.232131 0.056 Uiso 0.25 1 calc R U P B 2
H1AC H 0.483889 1.119276 0.177112 0.056 Uiso 0.25 1 calc R U P B 2
C16 C 0.364(2) 1.095(2) 0.3017(7) 0.081(11) Uiso 0.25 1 d D . P B 2
H16A H 0.304572 1.043992 0.315938 0.122 Uiso 0.25 1 calc R U P B 2
H16B H 0.334830 1.148556 0.296407 0.122 Uiso 0.25 1 calc R U P B 2
H16C H 0.438376 1.120206 0.332734 0.122 Uiso 0.25 1 calc R U P B 2
C18 C 0.2723(14) 1.028(2) 0.1879(9) 0.085(11) Uiso 0.25 1 d D . P B 2
H18A H 0.283300 0.996937 0.148542 0.128 Uiso 0.25 1 calc R U P B 2
H18B H 0.258795 1.088365 0.182396 0.128 Uiso 0.25 1 calc R U P B 2
H18C H 0.203741 0.983446 0.200137 0.128 Uiso 0.25 1 calc R U P B 2
C11 C 0.4304(14) 0.7155(10) -0.0779(6) 0.0501(14) Uani 0.4 1 d D . P A 1
H11A H 0.467418 0.668480 -0.089960 0.075 Uiso 0.4 1 calc R U P A 1
H11B H 0.428114 0.754844 -0.110110 0.075 Uiso 0.4 1 calc R U P A 1
H11C H 0.349422 0.680230 -0.073564 0.075 Uiso 0.4 1 calc R U P A 1
C13 C 0.6324(11) 0.8305(11) -0.0233(7) 0.0501(14) Uani 0.4 1 d D . P A 1
H13A H 0.680569 0.876176 0.015221 0.075 Uiso 0.4 1 calc R U P A 1
H13B H 0.633085 0.865889 -0.057830 0.075 Uiso 0.4 1 calc R U P A 1
H13C H 0.665297 0.779581 -0.032454 0.075 Uiso 0.4 1 calc R U P A 1
C14 C 0.5032(12) 0.7829(9) -0.0153(5) 0.0501(14) Uani 0.4 1 d D . P A 1
C15 C 0.4542(16) 0.8659(13) -0.0040(13) 0.0501(14) Uani 0.4 1 d D . P A 1
H15A H 0.367529 0.837891 -0.010801 0.075 Uiso 0.4 1 calc R U P A 1
H15B H 0.477002 0.910104 -0.033042 0.075 Uiso 0.4 1 calc R U P A 1
H15C H 0.487029 0.902436 0.038956 0.075 Uiso 0.4 1 calc R U P A 1
C17 C 1.1207(10) 0.7930(10) 0.0441(7) 0.090(2) Uani 0.5 1 d D . P C 1
H17A H 1.115860 0.851249 0.068374 0.136 Uiso 0.5 1 calc R U P C 1
H17B H 1.150427 0.809307 0.006657 0.136 Uiso 0.5 1 calc R U P C 1
H17C H 1.174869 0.769852 0.069443 0.136 Uiso 0.5 1 calc R U P C 1
C8A C 1.0945(13) 0.6653(11) 0.0324(7) 0.090(2) Uani 0.5 1 d D . P C 2
H8AA H 1.156774 0.702590 0.069220 0.136 Uiso 0.5 1 calc R U P C 2
H8AB H 1.129102 0.666450 -0.004777 0.136 Uiso 0.5 1 calc R U P C 2
H8AC H 1.058540 0.597634 0.037412 0.136 Uiso 0.5 1 calc R U P C 2
C19 C 0.9181(12) 0.7445(12) -0.0233(7) 0.090(2) Uani 0.5 1 d D . P C 1
H19A H 0.839677 0.692629 -0.037316 0.136 Uiso 0.5 1 calc R U P C 1
H19B H 0.955164 0.756546 -0.059174 0.136 Uiso 0.5 1 calc R U P C 1
H19C H 0.909740 0.804417 -0.003762 0.136 Uiso 0.5 1 calc R U P C 1


_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
Cu01 O005 1.910(4) 2_666 ?
Cu01 O006 1.900(5) . ?
Cu01 O008 1.921(4) . ?
Cu01 O009 1.905(5) 2_666 ?
O002 C00A 1.401(7) . ?
O002 C01K 1.442(7) . ?
O003 C00U 1.375(7) . ?
O003 C01L 1.445(7) . ?
O004 C00S 1.394(7) . ?
O004 C00V 1.431(7) . ?
O005 C00I 1.280(8) . ?
O006 C00G 1.298(8) . ?
O007 C00H 1.399(7) . ?
O007 C00P 1.438(7) . ?
O008 C00L 1.267(8) . ?
O009 C00Q 1.292(8) . ?
C00A C00E 1.412(8) . ?
C00A C00K 1.378(8) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.406(8) . ?
C00B C00L 1.388(9) . ?
C00C C00D 1.394(8) . ?
C00C C016 1.386(8) . ?
C00C C01J 1.536(9) . ?
C00D H00D 0.9500 . ?
C00D C00E 1.393(8) . ?
C00E C01W 1.520(8) . ?
C00F C00G 1.478(9) . ?
C00F C01C 1.378(8) . ?
C00F C01Q 1.396(9) . ?
C00H C015 1.390(9) . ?
C00H C01B 1.396(8) . ?
C00I C00W 1.380(9) . ?
C00I C012 1.532(8) . ?
C00J H00A 0.9900 . ?
C00J H00C 0.9900 . ?
C00J C00L 1.522(8) . ?
C00J C011 1.529(8) . ?
C00K C013 1.518(8) . ?
C00K C016 1.401(8) . ?
C00M C00S 1.413(9) . ?
C00M C013 1.514(9) . ?
C00M C019 1.394(9) . ?
C00N C00U 1.385(8) . ?
C00N C01E 1.496(9) . ?
C00N C01V 1.407(9) . ?
C00O C00U 1.404(9) . ?
C00O C014 1.507(8) . ?
C00O C01O 1.386(9) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00P C01Y 1.533(9) . ?
C00Q C00R 1.506(9) . ?
C00Q C00W 1.397(9) . ?
C00R C00Y 1.410(9) . ?
C00R C01H 1.372(8) . ?
C00S C017 1.391(9) . ?
C00T C00X 1.403(9) . ?
C00T C010 1.391(9) . ?
C00T C0 1.538(10) . ?
C00T C14 1.554(10) . ?
C00V H00G 0.9900 . ?
C00V H00H 0.9900 . ?
C00V C01S 1.503(9) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C015 1.390(8) . ?
C00Y H00Y 0.9500 . ?
C00Y C01R 1.367(9) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.398(8) . ?
C00Z C01F 1.400(9) . ?
C010 H010 0.9500 . ?
C010 C01B 1.379(9) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01K 1.480(8) . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C012 C018 1.540(8) . ?
C013 H01E 0.9900 . ?
C013 H01F 0.9900 . ?
C014 H01G 0.9900 . ?
C014 H01H 0.9900 . ?
C014 C017 1.517(8) . ?
C015 C01E 1.540(8) . ?
C016 H016 0.9500 . ?
C018 H01I 0.9900 . ?
C018 H01J 0.9900 . ?
C018 C01L 1.511(8) . ?
C019 H019 0.9500 . ?
C019 C01F 1.381(9) . ?
C01A H01K 0.9500 . ?
C01A C01G 1.355(9) . ?
C01A C01M 1.363(9) . ?
C01B C01W 1.536(9) . ?
C01C H01L 0.9500 . ?
C01C C01M 1.372(9) . ?
C0 C1 1.536(7) . ?
C0 C2 1.538(8) . ?
C0 C4 1.535(8) . ?
C01E H01M 0.9900 . ?
C01E H01N 0.9900 . ?
C01F C01N 1.524(9) . ?
C01G H01O 0.9500 . ?
C01G C01Q 1.379(9) . ?
C01H H01P 0.9500 . ?
C01H C01P 1.376(9) . ?
C01I C01O 1.389(8) . ?
C01I C01V 1.375(9) . ?
C01I C020 1.540(11) . ?
C01J C021 1.595(12) . ?
C01J C024 1.495(11) . ?
C01J C026 1.512(11) . ?
C01J C1AA 1.557(10) . ?
C01J C16 1.542(10) . ?
C01J C18 1.538(10) . ?
C01K H01Q 0.9900 . ?
C01K H01R 0.9900 . ?
C01L H01S 0.9900 . ?
C01L H01T 0.9900 . ?
C01M H01U 0.9500 . ?
C01N C02G 1.536(7) . ?
C01N C6 1.529(8) . ?
C01N C7 1.560(8) . ?
C01N C8 1.533(7) . ?
C01N C9 1.558(7) . ?
C01N C12 1.525(8) . ?
C01O H01V 0.9500 . ?
C01P H01W 0.9500 . ?
C01P C01X 1.392(10) . ?
C01Q H01X 0.9500 . ?
C01R H01Y 0.9500 . ?
C01R C01X 1.385(9) . ?
C01S H01Z 0.9900 . ?
C01S H 0.9900 . ?
C01S C01T 1.531(8) . ?
C01T H01 0.9800 . ?
C01T HA 0.9800 . ?
C01T HB 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C01V H1 0.9500 . ?
C01W H2 0.9900 . ?
C01W HC 0.9900 . ?
C01X H3 0.9500 . ?
C01Y H4 0.9900 . ?
C01Y HD 0.9900 . ?
C01Y C01Z 1.461(9) . ?
C01Z H5 0.9800 . ?
C01Z HE 0.9800 . ?
C01Z HF 0.9800 . ?
C020 C3 1.541(7) . ?
C020 C5 1.535(7) . ?
C020 C8B 1.535(7) . ?
C020 C17 1.536(7) . ?
C020 C8A 1.571(7) . ?
C020 C19 1.553(7) . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C024 H02D 0.9800 . ?
C024 H02E 0.9800 . ?
C024 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C026 H02H 0.9800 . ?
C026 H02I 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C02G H02J 0.9800 . ?
C02G H02K 0.9800 . ?
C02G H02L 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C14 1.542(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.551(8) . ?
C14 C15 1.547(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
O005 Cu01 O008 176.07(19) 2_666 . ?
O006 Cu01 O005 85.5(2) . 2_666 ?
O006 Cu01 O008 93.0(2) . . ?
O006 Cu01 O009 178.24(19) . 2_666 ?
O009 Cu01 O005 93.8(2) 2_666 2_666 ?
O009 Cu01 O008 87.6(2) 2_666 . ?
C00A O002 C01K 111.0(5) . . ?
C00U O003 C01L 115.4(5) . . ?
C00S O004 C00V 115.0(5) . . ?
C00I O005 Cu01 124.7(4) . 2_666 ?
C00G O006 Cu01 127.0(4) . . ?
C00H O007 C00P 111.9(4) . . ?
C00L O008 Cu01 126.4(4) . . ?
C00Q O009 Cu01 125.7(4) . 2_666 ?
O002 C00A C00E 118.6(5) . . ?
C00K C00A O002 118.4(6) . . ?
C00K C00A C00E 123.0(6) . . ?
C00G C00B H00B 117.5 . . ?
C00L C00B H00B 117.5 . . ?
C00L C00B C00G 124.9(7) . . ?
C00D C00C C01J 120.3(6) . . ?
C016 C00C C00D 118.4(6) . . ?
C016 C00C C01J 121.3(6) . . ?
C00C C00D H00D 118.7 . . ?
C00E C00D C00C 122.6(6) . . ?
C00E C00D H00D 118.7 . . ?
C00A C00E C01W 120.8(6) . . ?
C00D C00E C00A 116.4(6) . . ?
C00D C00E C01W 122.6(6) . . ?
C01C C00F C00G 120.1(6) . . ?
C01C C00F C01Q 118.6(7) . . ?
C01Q C00F C00G 121.2(6) . . ?
O006 C00G C00B 123.2(6) . . ?
O006 C00G C00F 115.6(6) . . ?
C00B C00G C00F 121.2(7) . . ?
C015 C00H O007 119.8(6) . . ?
C015 C00H C01B 120.5(6) . . ?
C01B C00H O007 119.6(6) . . ?
O005 C00I C00W 125.7(6) . . ?
O005 C00I C012 114.8(6) . . ?
C00W C00I C012 119.5(7) . . ?
H00A C00J H00C 107.3 . . ?
C00L C00J H00A 108.1 . . ?
C00L C00J H00C 108.1 . . ?
C00L C00J C011 116.8(5) . . ?
C011 C00J H00A 108.1 . . ?
C011 C00J H00C 108.1 . . ?
C00A C00K C013 120.1(6) . . ?
C00A C00K C016 118.0(6) . . ?
C016 C00K C013 121.4(6) . . ?
O008 C00L C00B 124.9(6) . . ?
O008 C00L C00J 114.8(6) . . ?
C00B C00L C00J 120.2(7) . . ?
C00S C00M C013 123.2(6) . . ?
C019 C00M C00S 117.2(6) . . ?
C019 C00M C013 119.3(6) . . ?
C00U C00N C01E 122.2(6) . . ?
C00U C00N C01V 117.0(6) . . ?
C01V C00N C01E 120.5(6) . . ?
C00U C00O C014 120.8(6) . . ?
C01O C00O C00U 117.9(6) . . ?
C01O C00O C014 120.5(6) . . ?
O007 C00P H00E 110.2 . . ?
O007 C00P H00F 110.2 . . ?
O007 C00P C01Y 107.5(5) . . ?
H00E C00P H00F 108.5 . . ?
C01Y C00P H00E 110.2 . . ?
C01Y C00P H00F 110.2 . . ?
O009 C00Q C00R 114.3(6) . . ?
O009 C00Q C00W 124.1(7) . . ?
C00W C00Q C00R 121.6(7) . . ?
C00Y C00R C00Q 121.5(6) . . ?
C01H C00R C00Q 119.2(7) . . ?
C01H C00R C00Y 119.2(7) . . ?
O004 C00S C00M 119.4(6) . . ?
C017 C00S O004 119.4(6) . . ?
C017 C00S C00M 120.8(6) . . ?
C00X C00T C0 123.4(7) . . ?
C00X C00T C14 116.1(8) . . ?
C010 C00T C00X 116.8(6) . . ?
C010 C00T C0 119.2(7) . . ?
C010 C00T C14 126.8(8) . . ?
O003 C00U C00N 118.4(6) . . ?
O003 C00U C00O 119.7(6) . . ?
C00N C00U C00O 121.7(6) . . ?
O004 C00V H00G 108.6 . . ?
O004 C00V H00H 108.6 . . ?
O004 C00V C01S 114.7(5) . . ?
H00G C00V H00H 107.6 . . ?
C01S C00V H00G 108.6 . . ?
C01S C00V H00H 108.6 . . ?
C00I C00W C00Q 124.8(7) . . ?
C00I C00W H00W 117.6 . . ?
C00Q C00W H00W 117.6 . . ?
C00T C00X H00X 119.3 . . ?
C015 C00X C00T 121.4(7) . . ?
C015 C00X H00X 119.3 . . ?
C00R C00Y H00Y 120.0 . . ?
C01R C00Y C00R 120.0(7) . . ?
C01R C00Y H00Y 120.0 . . ?
C017 C00Z H00Z 118.7 . . ?
C017 C00Z C01F 122.6(7) . . ?
C01F C00Z H00Z 118.7 . . ?
C00T C010 H010 118.4 . . ?
C01B C010 C00T 123.3(6) . . ?
C01B C010 H010 118.4 . . ?
C00J C011 H01A 109.3 . . ?
C00J C011 H01B 109.3 . . ?
H01A C011 H01B 108.0 . . ?
C01K C011 C00J 111.5(6) . . ?
C01K C011 H01A 109.3 . . ?
C01K C011 H01B 109.3 . . ?
C00I C012 H01C 108.7 . . ?
C00I C012 H01D 108.7 . . ?
C00I C012 C018 114.0(5) . . ?
H01C C012 H01D 107.6 . . ?
C018 C012 H01C 108.7 . . ?
C018 C012 H01D 108.7 . . ?
C00K C013 H01E 110.1 . . ?
C00K C013 H01F 110.1 . . ?
C00M C013 C00K 108.2(5) . . ?
C00M C013 H01E 110.1 . . ?
C00M C013 H01F 110.1 . . ?
H01E C013 H01F 108.4 . . ?
C00O C014 H01G 109.6 . . ?
C00O C014 H01H 109.6 . . ?
C00O C014 C017 110.2(5) . . ?
H01G C014 H01H 108.1 . . ?
C017 C014 H01G 109.6 . . ?
C017 C014 H01H 109.6 . . ?
C00H C015 C00X 119.2(6) . . ?
C00H C015 C01E 122.3(6) . . ?
C00X C015 C01E 118.4(6) . . ?
C00C C016 C00K 121.6(6) . . ?
C00C C016 H016 119.2 . . ?
C00K C016 H016 119.2 . . ?
C00S C017 C00Z 118.7(6) . . ?
C00S C017 C014 122.4(6) . . ?
C00Z C017 C014 118.7(6) . . ?
C012 C018 H01I 109.5 . . ?
C012 C018 H01J 109.5 . . ?
H01I C018 H01J 108.1 . . ?
C01L C018 C012 110.8(5) . . ?
C01L C018 H01I 109.5 . . ?
C01L C018 H01J 109.5 . . ?
C00M C019 H019 117.8 . . ?
C01F C019 C00M 124.3(6) . . ?
C01F C019 H019 117.8 . . ?
C01G C01A H01K 120.2 . . ?
C01G C01A C01M 119.6(7) . . ?
C01M C01A H01K 120.2 . . ?
C00H C01B C01W 121.8(6) . . ?
C010 C01B C00H 118.0(6) . . ?
C010 C01B C01W 120.1(6) . . ?
C00F C01C H01L 119.8 . . ?
C01M C01C C00F 120.4(7) . . ?
C01M C01C H01L 119.8 . . ?
C1 C0 C00T 111.3(11) . . ?
C1 C0 C2 108.1(9) . . ?
C2 C0 C00T 110.6(7) . . ?
C4 C0 C00T 108.5(7) . . ?
C4 C0 C1 109.9(10) . . ?
C4 C0 C2 108.4(9) . . ?
C00N C01E C015 110.9(5) . . ?
C00N C01E H01M 109.5 . . ?
C00N C01E H01N 109.5 . . ?
C015 C01E H01M 109.5 . . ?
C015 C01E H01N 109.5 . . ?
H01M C01E H01N 108.0 . . ?
C00Z C01F C01N 120.8(7) . . ?
C019 C01F C00Z 116.2(6) . . ?
C019 C01F C01N 122.8(6) . . ?
C01A C01G H01O 119.4 . . ?
C01A C01G C01Q 121.1(7) . . ?
C01Q C01G H01O 119.4 . . ?
C00R C01H H01P 120.0 . . ?
C00R C01H C01P 120.0(7) . . ?
C01P C01H H01P 120.0 . . ?
C01O C01I C020 121.4(7) . . ?
C01V C01I C01O 117.3(6) . . ?
C01V C01I C020 121.4(6) . . ?
C00C C01J C021 108.0(6) . . ?
C00C C01J C1AA 108.4(10) . . ?
C00C C01J C16 106.8(14) . . ?
C00C C01J C18 117.5(14) . . ?
C024 C01J C00C 114.5(6) . . ?
C024 C01J C021 106.9(7) . . ?
C024 C01J C026 112.1(7) . . ?
C026 C01J C00C 108.8(6) . . ?
C026 C01J C021 106.1(7) . . ?
C16 C01J C1AA 107.0(9) . . ?
C18 C01J C1AA 107.4(9) . . ?
C18 C01J C16 109.5(10) . . ?
O002 C01K C011 109.2(5) . . ?
O002 C01K H01Q 109.8 . . ?
O002 C01K H01R 109.8 . . ?
C011 C01K H01Q 109.8 . . ?
C011 C01K H01R 109.8 . . ?
H01Q C01K H01R 108.3 . . ?
O003 C01L C018 111.8(5) . . ?
O003 C01L H01S 109.3 . . ?
O003 C01L H01T 109.3 . . ?
C018 C01L H01S 109.3 . . ?
C018 C01L H01T 109.3 . . ?
H01S C01L H01T 107.9 . . ?
C01A C01M C01C 120.8(7) . . ?
C01A C01M H01U 119.6 . . ?
C01C C01M H01U 119.6 . . ?
C01F C01N C02G 108.4(8) . . ?
C01F C01N C6 109.5(7) . . ?
C01F C01N C7 106.1(7) . . ?
C01F C01N C8 116.8(8) . . ?
C01F C01N C9 108.0(7) . . ?
C01F C01N C12 114.6(8) . . ?
C02G C01N C9 106.8(6) . . ?
C6 C01N C7 105.1(11) . . ?
C8 C01N C02G 109.5(7) . . ?
C8 C01N C9 107.0(7) . . ?
C12 C01N C6 116.1(10) . . ?
C12 C01N C7 104.3(10) . . ?
C00O C01O C01I 122.6(7) . . ?
C00O C01O H01V 118.7 . . ?
C01I C01O H01V 118.7 . . ?
C01H C01P H01W 119.2 . . ?
C01H C01P C01X 121.5(7) . . ?
C01X C01P H01W 119.2 . . ?
C00F C01Q H01X 120.3 . . ?
C01G C01Q C00F 119.5(7) . . ?
C01G C01Q H01X 120.3 . . ?
C00Y C01R H01Y 119.4 . . ?
C00Y C01R C01X 121.2(8) . . ?
C01X C01R H01Y 119.4 . . ?
C00V C01S H01Z 109.1 . . ?
C00V C01S H 109.1 . . ?
C00V C01S C01T 112.6(6) . . ?
H01Z C01S H 107.8 . . ?
C01T C01S H01Z 109.1 . . ?
C01T C01S H 109.1 . . ?
C01S C01T H01 109.5 . . ?
C01S C01T HA 109.5 . . ?
C01S C01T HB 109.5 . . ?
H01 C01T HA 109.5 . . ?
H01 C01T HB 109.5 . . ?
HA C01T HB 109.5 . . ?
C0 C1 H1A 109.5 . . ?
C0 C1 H1B 109.5 . . ?
C0 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00N C01V H1 118.4 . . ?
C01I C01V C00N 123.3(6) . . ?
C01I C01V H1 118.4 . . ?
C00E C01W C01B 111.0(6) . . ?
C00E C01W H2 109.4 . . ?
C00E C01W HC 109.4 . . ?
C01B C01W H2 109.4 . . ?
C01B C01W HC 109.4 . . ?
H2 C01W HC 108.0 . . ?
C01P C01X H3 121.0 . . ?
C01R C01X C01P 118.0(7) . . ?
C01R C01X H3 121.0 . . ?
C00P C01Y H4 109.0 . . ?
C00P C01Y HD 109.0 . . ?
H4 C01Y HD 107.8 . . ?
C01Z C01Y C00P 112.8(6) . . ?
C01Z C01Y H4 109.0 . . ?
C01Z C01Y HD 109.0 . . ?
C01Y C01Z H5 109.5 . . ?
C01Y C01Z HE 109.5 . . ?
C01Y C01Z HF 109.5 . . ?
H5 C01Z HE 109.5 . . ?
H5 C01Z HF 109.5 . . ?
HE C01Z HF 109.5 . . ?
C01I C020 C3 110.5(9) . . ?
C01I C020 C8A 108.7(8) . . ?
C01I C020 C19 104.3(8) . . ?
C3 C020 C8A 105.8(7) . . ?
C5 C020 C01I 116.7(9) . . ?
C5 C020 C3 108.9(7) . . ?
C5 C020 C8A 105.5(7) . . ?
C8B C020 C01I 110.0(8) . . ?
C8B C020 C17 110.2(7) . . ?
C8B C020 C19 107.8(6) . . ?
C17 C020 C01I 115.6(9) . . ?
C17 C020 C19 108.5(7) . . ?
C01J C021 H02A 109.5 . . ?
C01J C021 H02B 109.5 . . ?
C01J C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C01J C024 H02D 109.5 . . ?
C01J C024 H02E 109.5 . . ?
C01J C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
C01J C026 H02G 109.5 . . ?
C01J C026 H02H 109.5 . . ?
C01J C026 H02I 109.5 . . ?
H02G C026 H02H 109.5 . . ?
H02G C026 H02I 109.5 . . ?
H02H C026 H02I 109.5 . . ?
C0 C2 H2A 109.5 . . ?
C0 C2 H2B 109.5 . . ?
C0 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C020 C3 H3A 109.5 . . ?
C020 C3 H3B 109.5 . . ?
C020 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C0 C4 H4A 109.5 . . ?
C0 C4 H4B 109.5 . . ?
C0 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01N C02G H02J 109.5 . . ?
C01N C02G H02K 109.5 . . ?
C01N C02G H02L 109.5 . . ?
H02J C02G H02K 109.5 . . ?
H02J C02G H02L 109.5 . . ?
H02K C02G H02L 109.5 . . ?
C020 C5 H5A 109.5 . . ?
C020 C5 H5B 109.5 . . ?
C020 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C020 C8B H8BA 109.5 . . ?
C020 C8B H8BB 109.5 . . ?
C020 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C01N C6 H6A 109.5 . . ?
C01N C6 H6B 109.5 . . ?
C01N C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01N C7 H7A 109.5 . . ?
C01N C7 H7B 109.5 . . ?
C01N C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C01N C8 H8A 109.5 . . ?
C01N C8 H8B 109.5 . . ?
C01N C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01N C9 H9A 109.5 . . ?
C01N C9 H9B 109.5 . . ?
C01N C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C01N C12 H12A 109.5 . . ?
C01N C12 H12B 109.5 . . ?
C01N C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C01J C1AA H1AA 109.5 . . ?
C01J C1AA H1AB 109.5 . . ?
C01J C1AA H1AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C01J C16 H16A 109.5 . . ?
C01J C16 H16B 109.5 . . ?
C01J C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01J C18 H18A 109.5 . . ?
C01J C18 H18B 109.5 . . ?
C01J C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C11 C14 C00T 109.0(10) . . ?
C11 C14 C13 107.3(7) . . ?
C11 C14 C15 107.4(8) . . ?
C13 C14 C00T 116.8(10) . . ?
C15 C14 C00T 108.9(15) . . ?
C15 C14 C13 107.1(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C020 C17 H17A 109.5 . . ?
C020 C17 H17B 109.5 . . ?
C020 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C020 C8A H8AA 109.5 . . ?
C020 C8A H8AB 109.5 . . ?
C020 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C020 C19 H19A 109.5 . . ?
C020 C19 H19B 109.5 . . ?
C020 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 O005 C00I C00W -10.1(9) 2_666 . . . ?
Cu01 O005 C00I C012 169.9(4) 2_666 . . . ?
Cu01 O006 C00G C00B 2.7(8) . . . . ?
Cu01 O006 C00G C00F -176.9(4) . . . . ?
Cu01 O008 C00L C00B -6.2(9) . . . . ?
Cu01 O008 C00L C00J 170.0(4) . . . . ?
Cu01 O009 C00Q C00R -173.7(4) 2_666 . . . ?
Cu01 O009 C00Q C00W 4.8(9) 2_666 . . . ?
O002 C00A C00E C00D -178.6(5) . . . . ?
O002 C00A C00E C01W -3.0(9) . . . . ?
O002 C00A C00K C013 7.5(9) . . . . ?
O002 C00A C00K C016 179.6(6) . . . . ?
O004 C00S C017 C00Z 176.5(5) . . . . ?
O004 C00S C017 C014 0.9(9) . . . . ?
O004 C00V C01S C01T -176.7(5) . . . . ?
O005 Cu01 O006 C00G 177.2(5) 2_666 . . . ?
O005 C00I C00W C00Q 1.0(10) . . . . ?
O005 C00I C012 C018 73.9(7) . . . . ?
O007 C00H C015 C00X 173.5(5) . . . . ?
O007 C00H C015 C01E -7.7(9) . . . . ?
O007 C00H C01B C010 -173.6(6) . . . . ?
O007 C00H C01B C01W 5.2(9) . . . . ?
O007 C00P C01Y C01Z -179.8(6) . . . . ?
O008 Cu01 O006 C00G -6.5(5) . . . . ?
O009 C00Q C00R C00Y 164.8(6) . . . . ?
O009 C00Q C00R C01H -13.4(8) . . . . ?
O009 C00Q C00W C00I 1.9(10) . . . . ?
C00A O002 C01K C011 179.1(5) . . . . ?
C00A C00E C01W C01B -74.0(8) . . . . ?
C00A C00K C013 C00M 71.9(8) . . . . ?
C00A C00K C016 C00C -1.2(10) . . . . ?
C00C C00D C00E C00A -0.9(10) . . . . ?
C00C C00D C00E C01W -176.5(6) . . . . ?
C00D C00C C016 C00K -0.1(10) . . . . ?
C00D C00C C01J C021 57.1(9) . . . . ?
C00D C00C C01J C024 176.0(7) . . . . ?
C00D C00C C01J C026 -57.7(9) . . . . ?
C00D C00C C01J C1AA -120.8(10) . . . . ?
C00D C00C C01J C16 124.3(11) . . . . ?
C00D C00C C01J C18 1.1(13) . . . . ?
C00D C00E C01W C01B 101.4(8) . . . . ?
C00E C00A C00K C013 -170.6(6) . . . . ?
C00E C00A C00K C016 1.5(10) . . . . ?
C00F C01C C01M C01A 1.0(11) . . . . ?
C00G C00B C00L O008 -0.5(10) . . . . ?
C00G C00B C00L C00J -176.5(5) . . . . ?
C00G C00F C01C C01M -178.5(6) . . . . ?
C00G C00F C01Q C01G 177.5(6) . . . . ?
C00H O007 C00P C01Y 173.6(6) . . . . ?
C00H C015 C01E C00N -113.7(7) . . . . ?
C00H C01B C01W C00E 113.0(7) . . . . ?
C00I C012 C018 C01L 64.2(8) . . . . ?
C00J C011 C01K O002 -163.8(5) . . . . ?
C00K C00A C00E C00D -0.4(10) . . . . ?
C00K C00A C00E C01W 175.2(6) . . . . ?
C00L C00B C00G O006 2.4(10) . . . . ?
C00L C00B C00G C00F -178.1(6) . . . . ?
C00L C00J C011 C01K -67.2(7) . . . . ?
C00M C00S C017 C00Z 3.7(9) . . . . ?
C00M C00S C017 C014 -171.9(6) . . . . ?
C00M C019 C01F C00Z -1.0(10) . . . . ?
C00M C019 C01F C01N 173.8(6) . . . . ?
C00O C014 C017 C00S 118.8(7) . . . . ?
C00O C014 C017 C00Z -56.7(8) . . . . ?
C00P O007 C00H C015 -89.5(7) . . . . ?
C00P O007 C00H C01B 92.4(7) . . . . ?
C00Q C00R C00Y C01R -178.7(6) . . . . ?
C00Q C00R C01H C01P 178.7(6) . . . . ?
C00R C00Q C00W C00I -179.7(6) . . . . ?
C00R C00Y C01R C01X 0.6(10) . . . . ?
C00R C01H C01P C01X -0.4(11) . . . . ?
C00S O004 C00V C01S -80.0(7) . . . . ?
C00S C00M C013 C00K -122.4(6) . . . . ?
C00S C00M C019 C01F 2.0(10) . . . . ?
C00T C00X C015 C00H 2.4(9) . . . . ?
C00T C00X C015 C01E -176.6(6) . . . . ?
C00T C010 C01B C00H -2.2(10) . . . . ?
C00T C010 C01B C01W 179.0(6) . . . . ?
C00U O003 C01L C018 -104.3(6) . . . . ?
C00U C00N C01E C015 80.7(7) . . . . ?
C00U C00N C01V C01I -2.8(9) . . . . ?
C00U C00O C014 C017 -72.6(7) . . . . ?
C00U C00O C01O C01I 1.6(9) . . . . ?
C00V O004 C00S C00M -83.9(7) . . . . ?
C00V O004 C00S C017 103.2(6) . . . . ?
C00W C00I C012 C018 -106.1(7) . . . . ?
C00W C00Q C00R C00Y -13.8(9) . . . . ?
C00W C00Q C00R C01H 168.0(6) . . . . ?
C00X C00T C010 C01B -3.7(10) . . . . ?
C00X C00T C0 C1 -140.5(9) . . . . ?
C00X C00T C0 C2 99.3(10) . . . . ?
C00X C00T C0 C4 -19.4(11) . . . . ?
C00X C00T C14 C11 77.6(10) . . . . ?
C00X C00T C14 C13 -44.2(11) . . . . ?
C00X C00T C14 C15 -165.6(8) . . . . ?
C00X C015 C01E C00N 65.1(7) . . . . ?
C00Y C00R C01H C01P 0.5(10) . . . . ?
C00Y C01R C01X C01P -0.5(10) . . . . ?
C00Z C01F C01N C02G 119.0(9) . . . . ?
C00Z C01F C01N C6 -60.5(11) . . . . ?
C00Z C01F C01N C7 52.4(10) . . . . ?
C00Z C01F C01N C8 -5.1(10) . . . . ?
C00Z C01F C01N C9 -125.6(8) . . . . ?
C00Z C01F C01N C12 167.0(10) . . . . ?
C010 C00T C00X C015 3.6(10) . . . . ?
C010 C00T C0 C1 48.8(11) . . . . ?
C010 C00T C0 C2 -71.3(10) . . . . ?
C010 C00T C0 C4 169.9(8) . . . . ?
C010 C00T C14 C11 -108.8(10) . . . . ?
C010 C00T C14 C13 129.5(10) . . . . ?
C010 C00T C14 C15 8.1(12) . . . . ?
C010 C01B C01W C00E -68.3(8) . . . . ?
C011 C00J C00L O008 146.4(6) . . . . ?
C011 C00J C00L C00B -37.2(8) . . . . ?
C012 C00I C00W C00Q -179.0(5) . . . . ?
C012 C018 C01L O003 177.5(5) . . . . ?
C013 C00K C016 C00C 170.8(6) . . . . ?
C013 C00M C00S O004 -2.7(9) . . . . ?
C013 C00M C00S C017 170.1(6) . . . . ?
C013 C00M C019 C01F -171.7(6) . . . . ?
C014 C00O C00U O003 -10.0(8) . . . . ?
C014 C00O C00U C00N 165.1(5) . . . . ?
C014 C00O C01O C01I -168.4(6) . . . . ?
C015 C00H C01B C010 8.4(10) . . . . ?
C015 C00H C01B C01W -172.8(6) . . . . ?
C016 C00C C00D C00E 1.2(10) . . . . ?
C016 C00C C01J C021 -125.6(7) . . . . ?
C016 C00C C01J C024 -6.7(11) . . . . ?
C016 C00C C01J C026 119.6(8) . . . . ?
C016 C00C C01J C1AA 56.6(11) . . . . ?
C016 C00C C01J C16 -58.4(12) . . . . ?
C016 C00C C01J C18 178.4(12) . . . . ?
C016 C00K C013 C00M -100.0(7) . . . . ?
C017 C00Z C01F C019 1.3(10) . . . . ?
C017 C00Z C01F C01N -173.6(6) . . . . ?
C019 C00M C00S O004 -176.1(5) . . . . ?
C019 C00M C00S C017 -3.3(9) . . . . ?
C019 C00M C013 C00K 50.8(8) . . . . ?
C019 C01F C01N C02G -55.5(10) . . . . ?
C019 C01F C01N C6 125.0(11) . . . . ?
C019 C01F C01N C7 -122.1(10) . . . . ?
C019 C01F C01N C8 -179.7(9) . . . . ?
C019 C01F C01N C9 59.9(9) . . . . ?
C019 C01F C01N C12 -7.5(12) . . . . ?
C01A C01G C01Q C00F 0.9(11) . . . . ?
C01B C00H C015 C00X -8.5(9) . . . . ?
C01B C00H C015 C01E 170.3(5) . . . . ?
C01C C00F C00G O006 31.9(9) . . . . ?
C01C C00F C00G C00B -147.7(6) . . . . ?
C01C C00F C01Q C01G 0.3(10) . . . . ?
C0 C00T C00X C015 -167.3(7) . . . . ?
C0 C00T C010 C01B 167.6(7) . . . . ?
C01E C00N C00U O003 6.0(8) . . . . ?
C01E C00N C00U C00O -169.2(6) . . . . ?
C01E C00N C01V C01I 171.9(6) . . . . ?
C01F C00Z C017 C00S -2.6(9) . . . . ?
C01F C00Z C017 C014 173.1(6) . . . . ?
C01G C01A C01M C01C 0.3(11) . . . . ?
C01H C00R C00Y C01R -0.6(10) . . . . ?
C01H C01P C01X C01R 0.4(11) . . . . ?
C01J C00C C00D C00E 178.6(6) . . . . ?
C01J C00C C016 C00K -177.4(6) . . . . ?
C01K O002 C00A C00E -89.4(7) . . . . ?
C01K O002 C00A C00K 92.4(7) . . . . ?
C01L O003 C00U C00N 117.4(6) . . . . ?
C01L O003 C00U C00O -67.3(7) . . . . ?
C01M C01A C01G C01Q -1.2(11) . . . . ?
C01O C00O C00U O003 179.9(5) . . . . ?
C01O C00O C00U C00N -4.9(9) . . . . ?
C01O C00O C014 C017 97.2(7) . . . . ?
C01O C01I C01V C00N -0.3(10) . . . . ?
C01O C01I C020 C3 -44.1(10) . . . . ?
C01O C01I C020 C5 -169.2(8) . . . . ?
C01O C01I C020 C8B 120.8(8) . . . . ?
C01O C01I C020 C17 -4.7(11) . . . . ?
C01O C01I C020 C8A 71.6(9) . . . . ?
C01O C01I C020 C19 -123.7(8) . . . . ?
C01Q C00F C00G O006 -145.3(6) . . . . ?
C01Q C00F C00G C00B 35.2(9) . . . . ?
C01Q C00F C01C C01M -1.3(10) . . . . ?
C01V C00N C00U O003 -179.4(5) . . . . ?
C01V C00N C00U C00O 5.4(9) . . . . ?
C01V C00N C01E C015 -93.8(7) . . . . ?
C01V C01I C01O C00O 0.9(10) . . . . ?
C01V C01I C020 C3 136.7(8) . . . . ?
C01V C01I C020 C5 11.6(11) . . . . ?
C01V C01I C020 C8B -58.3(10) . . . . ?
C01V C01I C020 C17 176.1(8) . . . . ?
C01V C01I C020 C8A -107.5(9) . . . . ?
C01V C01I C020 C19 57.1(9) . . . . ?
C020 C01I C01O C00O -178.3(6) . . . . ?
C020 C01I C01V C00N 178.9(6) . . . . ?
C14 C00T C00X C015 177.9(7) . . . . ?
C14 C00T C010 C01B -177.4(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, CH3OH'
####################################################################### 
# 
# 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_mo_li188_0m
_database_code_depnum_ccdc_archive 'CCDC 2201568'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H92 N12 O6'
_chemical_formula_sum            'C84 H92 N12 O6'
_chemical_formula_weight         1365.69
_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'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   69.434(4)
_cell_length_b                   9.8951(7)
_cell_length_c                   23.4704(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.282(2)
_cell_angle_gamma                90
_cell_volume                     15221.0(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1387 before and 0.0620 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1087
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            73255
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.056
_diffrn_reflns_theta_max         25.056
_diffrn_reflns_theta_min         1.864
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7519
_reflns_number_total             13436
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     912
_refine_ls_number_reflns         13436
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0764
_refine_ls_restrained_S_all      1.041
_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)+(0.0989P)²+21.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2294
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C6 = C12-C10 = C7-C6 = C11-C10 = C13-C10 = C9-C6
 1.5 with sigma of 0.01
 C18-C01U = C15-C01U = C14-C01U = C17-C01U = C16-C01U = C19-C01U
 1.5 with sigma of 0.01
 C19-C15
 2.5 with sigma of 0.01
 C15-C17
 2.55 with sigma of 0.01
 C17-C19
 2.5 with sigma of 0.01
 C4-C01T \\sim C1-C01T \\sim C3-C01T \\sim C01T-C0 \\sim C2-C01T \\sim C5-C01T
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C4) = Uanis(C1) = Uanis(C3) = Uanis(C0) = Uanis(C2) = Uanis(C5)
Uanis(C10) = Uanis(C6) = Uanis(C7) = Uanis(C11) = Uanis(C13) = Uanis(C9) =
Uanis(C12) = Uanis(C8)
Uanis(C024) = Uanis(C02Q) = Uanis(C02U) = Uanis(C02T) = Uanis(C02I) =
Uanis(C027)
4. Others
 Fixed Sof: C6(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C2(0.6) H2A(0.6) H2B(0.6) H2C(0.6) C15(0.25) H15A(0.25)
 H15B(0.25) H15C(0.25) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C14(0.75) H14A(0.75)
 H14B(0.75) H14C(0.75) C16(0.75) H16A(0.75) H16B(0.75) H16C(0.75) C1(0.4)
 H1A(0.4) H1B(0.4) H1C(0.4) C0(0.4) H0A(0.4) H0B(0.4) H0C(0.4) C3(0.6) H3A(0.6)
 H3B(0.6) H3C(0.6) C4(0.6) H4A(0.6) H4B(0.6) H4C(0.6) C5(0.4) H5A(0.4) H5B(0.4)
 H5C(0.4) C10(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C12(0.5) H12A(0.5)
 H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5) H13C(0.5) C17(0.25)
 H17A(0.25) H17B(0.25) H17C(0.25) C18(0.75) H18A(0.75) H18B(0.75) H18C(0.75)
 C19(0.25) H19A(0.25) H19B(0.25) H19C(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C00O(H00B,H00C), C00Y(H00D,H00E), C00Z(H00F,H00G), C013(H01A,H01B), C017(H01C,
 H01D), C01E(H01F,H01G), C01F(H01H,H01I), C01I(H01K,H01L), C01K(H01N,H01O),
 C01L(H01P,H01Q), C01N(H01R,H01S), C01X(H01W,H01X), C026(H02D,H02E), C029(H02F,
 H02G)
5.b Me refined with riding coordinates:
 C15(H15A,H15B,H15C)
5.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00Q(H00Q), C00R(H00R), C00V(H00V), C012(H012), C015(H015),
 C018(H018), C01D(H01E), C01H(H01J), C01J(H01M), C01Q(H01T), C01S(H01U),
 C01V(H01V), C01Z(H01Z), C020(H020), C021(H021), C025(H025), C027(H027),
 C02A(H02H), C02B(H02I), C02C(H02J), C02D(H02K), C02F(H02O), C02H(H02P),
 C02I(H02Q), C02Q(H02U), C02T(H02V), C02U(H02W)
5.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C02E(H02L,H02M,H02N), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C),
 C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C02N(H02R,H02S,H02T), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C1(H1A,H1B,H1C), C0(H0A,H0B,H0C), C3(H3A,H3B,H3C), C4(H4A,
 H4B,H4C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
O001 O 0.37441(3) 0.6435(2) 0.17535(10) 0.0386(6) Uani 1 1 d . . . . .
O002 O 0.39661(3) 0.4529(2) 0.30888(10) 0.0393(6) Uani 1 1 d . . . . .
O003 O 0.38721(3) 0.7705(2) 0.31246(10) 0.0398(6) Uani 1 1 d . . . . .
O004 O 0.37746(3) 0.3245(3) 0.18146(10) 0.0423(6) Uani 1 1 d . . . . .
O005 O 0.34879(4) 0.5150(3) 0.43670(11) 0.0511(7) Uani 1 1 d . . . . .
O006 O 0.32128(4) 0.5603(3) 0.28245(12) 0.0613(8) Uani 1 1 d . . . . .
N007 N 0.29129(4) 0.6103(4) 0.21223(14) 0.0488(8) Uani 1 1 d . . . . .
N008 N 0.31812(5) 0.2344(4) 0.18545(15) 0.0537(9) Uani 1 1 d . . . . .
N009 N 0.32619(4) 0.3437(4) 0.40938(13) 0.0482(8) Uani 1 1 d . . . . .
C00A C 0.43197(5) 0.2852(4) 0.20524(15) 0.0393(9) Uani 1 1 d . . . . .
H00A H 0.443629 0.245854 0.234042 0.047 Uiso 1 1 calc R U . . .
N00B N 0.33385(5) 0.8387(4) 0.36073(14) 0.0518(9) Uani 1 1 d . . . . .
C00C C 0.41339(5) 0.2773(4) 0.21502(14) 0.0366(8) Uani 1 1 d . . . . .
N00D N 0.30241(5) 0.1893(4) 0.38203(15) 0.0569(9) Uani 1 1 d . . . . .
N00E N 0.31803(5) 0.2363(4) 0.37004(15) 0.0555(9) Uani 1 1 d . . . . .
N00F N 0.34586(6) 0.9405(4) 0.29986(14) 0.0587(10) Uani 1 1 d . . . . .
C00G C 0.38296(5) 0.7059(4) 0.13629(14) 0.0353(8) Uani 1 1 d . . . . .
N00H N 0.33080(5) 0.3479(4) 0.12903(16) 0.0575(9) Uani 1 1 d . . . . .
N00I N 0.31505(5) 0.3408(4) 0.14801(17) 0.0612(10) Uani 1 1 d . . . . .
C00J C 0.40922(5) 0.8440(4) 0.25849(14) 0.0363(8) Uani 1 1 d . . . . .
C00K C 0.42331(5) 0.2873(4) 0.32916(14) 0.0378(9) Uani 1 1 d . . . . .
C00L C 0.39014(5) 0.8370(4) 0.14897(14) 0.0358(8) Uani 1 1 d . . . . .
C00M C 0.38498(5) 0.6352(4) 0.08736(15) 0.0396(9) Uani 1 1 d . . . . .
C00N C 0.42312(5) 0.7172(4) 0.35118(14) 0.0374(8) Uani 1 1 d . . . . .
C00O C 0.41219(6) 0.2095(4) 0.27239(15) 0.0405(9) Uani 1 1 d . . . . .
H00B H 0.397681 0.200005 0.269229 0.049 Uiso 1 1 calc R U . . .
H00C H 0.418092 0.117580 0.275453 0.049 Uiso 1 1 calc R U . . .
C00P C 0.40663(5) 0.7781(4) 0.30762(15) 0.0366(8) Uani 1 1 d . . . . .
C00Q C 0.39316(5) 0.7032(4) 0.04884(15) 0.0431(9) Uani 1 1 d . . . . .
H00Q H 0.394229 0.656932 0.014552 0.052 Uiso 1 1 calc R U . . .
C00R C 0.42878(5) 0.8521(4) 0.25477(16) 0.0397(9) Uani 1 1 d . . . . .
H00R H 0.430575 0.897325 0.221170 0.048 Uiso 1 1 calc R U . . .
N00S N 0.32886(6) 0.9170(4) 0.31111(15) 0.0637(10) Uani 1 1 d . . . . .
C00T C 0.41555(5) 0.4071(4) 0.34423(14) 0.0350(8) Uani 1 1 d . . . . .
N00U N 0.28065(5) 0.6626(4) 0.15604(15) 0.0614(10) Uani 1 1 d . . . . .
C00V C 0.44228(5) 0.7300(4) 0.34565(16) 0.0432(9) Uani 1 1 d . . . . .
H00V H 0.453610 0.691161 0.375923 0.052 Uiso 1 1 calc R U . . .
N00W N 0.26140(5) 0.6429(4) 0.14606(17) 0.0675(11) Uani 1 1 d . . . . .
C00X C 0.42713(5) 0.4865(4) 0.39257(14) 0.0392(9) Uani 1 1 d . . . . .
C00Y C 0.34529(5) 0.6289(4) 0.20875(15) 0.0433(9) Uani 1 1 d . . . . .
H00D H 0.353179 0.672292 0.247420 0.052 Uiso 1 1 calc R U . . .
H00E H 0.346884 0.529727 0.213794 0.052 Uiso 1 1 calc R U . . .
C00Z C 0.39127(5) 0.9017(4) 0.20812(15) 0.0401(9) Uani 1 1 d . . . . .
H00F H 0.378456 0.884417 0.216727 0.048 Uiso 1 1 calc R U . . .
H00G H 0.392911 1.000723 0.205612 0.048 Uiso 1 1 calc R U . . .
C010 C 0.44572(5) 0.7974(4) 0.29776(16) 0.0416(9) Uani 1 1 d . . . . .
C011 C 0.39626(5) 0.3334(4) 0.17247(14) 0.0365(8) Uani 1 1 d . . . . .
C012 C 0.41676(5) 0.4083(4) 0.11514(15) 0.0423(9) Uani 1 1 d . . . . .
H012 H 0.417945 0.454229 0.080897 0.051 Uiso 1 1 calc R U . . .
C013 C 0.35314(5) 0.6755(4) 0.15938(16) 0.0442(10) Uani 1 1 d . . . . .
H01A H 0.345439 0.630336 0.120967 0.053 Uiso 1 1 calc R U . . .
H01B H 0.351165 0.774290 0.153626 0.053 Uiso 1 1 calc R U . . .
C014 C 0.39787(5) 0.4049(4) 0.12259(14) 0.0365(8) Uani 1 1 d . . . . .
C015 C 0.44607(6) 0.4384(4) 0.42849(15) 0.0459(10) Uani 1 1 d . . . . .
H015 H 0.453904 0.491100 0.461963 0.055 Uiso 1 1 calc R U . . .
C016 C 0.43422(5) 0.3484(4) 0.15494(16) 0.0416(9) Uani 1 1 d . . . . .
C017 C 0.38020(5) 0.4858(4) 0.08089(15) 0.0419(9) Uani 1 1 d . . . . .
H01C H 0.377697 0.457728 0.038565 0.050 Uiso 1 1 calc R U . . .
H01D H 0.367684 0.467560 0.090966 0.050 Uiso 1 1 calc R U . . .
C018 C 0.39820(5) 0.9006(4) 0.10954(15) 0.0398(9) Uani 1 1 d . . . . .
H018 H 0.402799 0.991250 0.117484 0.048 Uiso 1 1 calc R U . . .
C019 C 0.36167(6) 0.8785(4) 0.34221(16) 0.0443(9) Uani 1 1 d . . . . .
C01A C 0.39983(5) 0.8362(4) 0.05849(15) 0.0412(9) Uani 1 1 d . . . . .
C01B C 0.34384(5) 0.2455(4) 0.15418(17) 0.0445(9) Uani 1 1 d . . . . .
C01C C 0.45387(6) 0.3168(5) 0.41718(15) 0.0485(10) Uani 1 1 d . . . . .
C01D C 0.44245(5) 0.2439(4) 0.36625(15) 0.0440(9) Uani 1 1 d . . . . .
H01E H 0.447885 0.162271 0.356602 0.053 Uiso 1 1 calc R U . . .
C01E C 0.42019(6) 0.6279(4) 0.40029(15) 0.0415(9) Uani 1 1 d . . . . .
H01F H 0.428269 0.663495 0.440518 0.050 Uiso 1 1 calc R U . . .
H01G H 0.405633 0.626935 0.397304 0.050 Uiso 1 1 calc R U . . .
C01F C 0.32293(5) 0.6667(4) 0.19194(17) 0.0473(10) Uani 1 1 d . . . . .
H01H H 0.321744 0.766400 0.192338 0.057 Uiso 1 1 calc R U . . .
H01I H 0.315645 0.635323 0.150324 0.057 Uiso 1 1 calc R U . . .
C01G C 0.31291(6) 0.6079(4) 0.23335(17) 0.0480(10) Uani 1 1 d . . . . .
C01H C 0.33581(6) 0.1733(4) 0.19039(17) 0.0495(10) Uani 1 1 d . . . . .
H01J H 0.341528 0.096189 0.214041 0.059 Uiso 1 1 calc R U . . .
C01I C 0.37126(5) 0.4422(4) 0.36071(16) 0.0431(9) Uani 1 1 d . . . . .
H01K H 0.366752 0.535822 0.348396 0.052 Uiso 1 1 calc R U . . .
H01L H 0.381948 0.445286 0.400927 0.052 Uiso 1 1 calc R U . . .
C01J C 0.35398(6) 0.8129(4) 0.38114(17) 0.0487(10) Uani 1 1 d . . . . .
H01M H 0.361294 0.760343 0.415319 0.058 Uiso 1 1 calc R U . . .
C01K C 0.38279(6) 0.8882(4) 0.34182(17) 0.0485(10) Uani 1 1 d . . . . .
H01N H 0.384417 0.970737 0.319985 0.058 Uiso 1 1 calc R U . . .
H01O H 0.392370 0.893747 0.383711 0.058 Uiso 1 1 calc R U . . .
C01L C 0.37969(5) 0.3791(4) 0.31547(16) 0.0449(10) Uani 1 1 d . . . . .
H01P H 0.384119 0.285572 0.328341 0.054 Uiso 1 1 calc R U . . .
H01Q H 0.368734 0.374138 0.275807 0.054 Uiso 1 1 calc R U . . .
C01M C 0.34335(5) 0.4155(5) 0.40594(17) 0.0463(10) Uani 1 1 d . . . . .
C01N C 0.36328(5) 0.2302(4) 0.14261(17) 0.0478(10) Uani 1 1 d . . . . .
H01R H 0.368439 0.136671 0.151572 0.057 Uiso 1 1 calc R U . . .
H01S H 0.361413 0.250088 0.099772 0.057 Uiso 1 1 calc R U . . .
C01O C 0.27783(6) 0.5545(5) 0.23794(18) 0.0525(11) Uani 1 1 d . . . . .
C01P C 0.29998(6) 0.2625(4) 0.43001(17) 0.0489(10) Uani 1 1 d . . . . .
C01Q C 0.31633(6) 0.4509(4) 0.49480(16) 0.0498(10) Uani 1 1 d . . . . .
H01T H 0.326484 0.519267 0.506858 0.060 Uiso 1 1 calc R U . . .
C01R C 0.31491(5) 0.3627(4) 0.44745(16) 0.0465(10) Uani 1 1 d . . . . .
C01S C 0.28568(6) 0.2452(5) 0.45912(18) 0.0565(11) Uani 1 1 d . . . . .
H01U H 0.275467 0.177203 0.447170 0.068 Uiso 1 1 calc R U . . .
C01T C 0.45448(6) 0.3542(4) 0.14299(16) 0.0518(11) Uani 1 1 d D . . . .
C01U C 0.46722(6) 0.8055(4) 0.29285(17) 0.0509(10) Uani 1 1 d D . . . .
C01V C 0.30203(6) 0.4324(5) 0.52293(17) 0.0553(11) Uani 1 1 d . . . . .
H01V H 0.302270 0.490677 0.555315 0.066 Uiso 1 1 calc R U . . .
C01W C 0.41051(6) 0.9105(4) 0.01983(17) 0.0514(10) Uani 1 1 d . . . . .
C01X C 0.35329(5) 0.3580(5) 0.36370(17) 0.0502(10) Uani 1 1 d . . . . .
H01W H 0.343060 0.351779 0.322780 0.060 Uiso 1 1 calc R U . . .
H01X H 0.358084 0.265289 0.376913 0.060 Uiso 1 1 calc R U . . .
C01Y C 0.32047(6) 0.8761(5) 0.44573(17) 0.0551(12) Uani 1 1 d . . . . .
C01Z C 0.28009(6) 0.4844(5) 0.29118(19) 0.0634(13) Uani 1 1 d . . . . .
H01Z H 0.293077 0.469890 0.320777 0.076 Uiso 1 1 calc R U . . .
C020 C 0.28711(6) 0.3311(5) 0.50586(18) 0.0567(12) Uani 1 1 d . . . . .
H020 H 0.277751 0.322004 0.527375 0.068 Uiso 1 1 calc R U . . .
C021 C 0.33513(7) 0.9732(5) 0.47021(19) 0.0628(12) Uani 1 1 d . . . . .
H021 H 0.344854 0.994605 0.451070 0.075 Uiso 1 1 calc R U . . .
C022 C 0.40421(7) 1.0584(4) 0.01086(19) 0.0636(12) Uani 1 1 d . . . . .
H02A H 0.411729 1.103459 -0.012469 0.095 Uiso 1 1 calc R U . . .
H02B H 0.407311 1.102391 0.050274 0.095 Uiso 1 1 calc R U . . .
H02C H 0.389530 1.064443 -0.011003 0.095 Uiso 1 1 calc R U . . .
C023 C 0.25877(6) 0.5748(5) 0.19499(19) 0.0567(11) Uani 1 1 d . . . . .
C024 C 0.28344(8) 0.1515(6) 0.1601(3) 0.0894(7) Uani 1 1 d . . . . .
C025 C 0.33569(8) 1.0400(5) 0.52301(19) 0.0695(14) Uani 1 1 d . . . . .
H025 H 0.345820 1.106559 0.539947 0.083 Uiso 1 1 calc R U . . .
C026 C 0.30236(6) 0.1944(5) 0.2104(2) 0.0642(13) Uani 1 1 d . . . . .
H02D H 0.299103 0.271134 0.232665 0.077 Uiso 1 1 calc R U . . .
H02E H 0.307362 0.118620 0.238985 0.077 Uiso 1 1 calc R U . . .
C027 C 0.28078(8) 0.0237(6) 0.1379(3) 0.0894(7) Uani 1 1 d . . . . .
H027 H 0.290852 -0.042878 0.155465 0.107 Uiso 1 1 calc R U . . .
C6 C 0.4746(2) 0.2545(14) 0.4567(5) 0.0672(12) Uani 0.5 1 d D . P A 2
C029 C 0.31844(6) 0.8012(5) 0.38720(19) 0.0645(13) Uani 1 1 d . . . . .
H02F H 0.319380 0.702788 0.395338 0.077 Uiso 1 1 calc R U . . .
H02G H 0.304787 0.819709 0.357621 0.077 Uiso 1 1 calc R U . . .
C02A C 0.30666(7) 0.8426(5) 0.4744(2) 0.0682(13) Uani 1 1 d . . . . .
H02H H 0.296787 0.773954 0.458439 0.082 Uiso 1 1 calc R U . . .
C02B C 0.26234(7) 0.4375(6) 0.2984(2) 0.0781(16) Uani 1 1 d . . . . .
H02I H 0.263153 0.389644 0.334163 0.094 Uiso 1 1 calc R U . . .
C02C C 0.24096(7) 0.5272(5) 0.2026(2) 0.0715(14) Uani 1 1 d . . . . .
H02J H 0.227961 0.542028 0.173071 0.086 Uiso 1 1 calc R U . . .
C02D C 0.32164(9) 1.0097(6) 0.5505(2) 0.0770(16) Uani 1 1 d . . . . .
H02K H 0.321787 1.057154 0.585800 0.092 Uiso 1 1 calc R U . . .
C02E C 0.40589(9) 0.8451(5) -0.0426(2) 0.0805(16) Uani 1 1 d . . . . .
H02L H 0.391109 0.843275 -0.063237 0.121 Uiso 1 1 calc R U . . .
H02M H 0.411214 0.752503 -0.037867 0.121 Uiso 1 1 calc R U . . .
H02N H 0.412417 0.897657 -0.066573 0.121 Uiso 1 1 calc R U . . .
C02F C 0.24310(7) 0.4579(6) 0.2546(2) 0.0769(15) Uani 1 1 d . . . . .
H02O H 0.231316 0.422765 0.261454 0.092 Uiso 1 1 calc R U . . .
C9 C 0.49056(16) 0.2692(16) 0.4264(4) 0.0672(12) Uani 0.5 1 d D . P A 2
H9A H 0.486248 0.219397 0.388159 0.101 Uiso 0.5 1 calc R U P A 2
H9B H 0.503556 0.232626 0.452840 0.101 Uiso 0.5 1 calc R U P A 2
H9C H 0.492248 0.364958 0.418565 0.101 Uiso 0.5 1 calc R U P A 2
C02H C 0.30742(9) 0.9114(6) 0.5273(2) 0.0801(16) Uani 1 1 d . . . . .
H02P H 0.297937 0.889388 0.547191 0.096 Uiso 1 1 calc R U . . .
C02I C 0.26373(7) -0.0111(6) 0.0903(3) 0.0894(7) Uani 1 1 d . . . . .
H02Q H 0.261725 -0.102466 0.077313 0.107 Uiso 1 1 calc R U . . .
C8 C 0.47192(15) 0.1035(12) 0.4653(5) 0.0672(12) Uani 0.5 1 d D . P A 2
H8A H 0.462739 0.090265 0.488768 0.101 Uiso 0.5 1 calc R U P A 2
H8B H 0.485231 0.063105 0.486792 0.101 Uiso 0.5 1 calc R U P A 2
H8C H 0.466108 0.060147 0.425730 0.101 Uiso 0.5 1 calc R U P A 2
C2 C 0.47234(13) 0.2862(11) 0.1904(3) 0.0768(14) Uani 0.6 1 d D . P B 1
H2A H 0.484938 0.304203 0.181587 0.115 Uiso 0.6 1 calc R U P B 1
H2B H 0.469973 0.188463 0.189809 0.115 Uiso 0.6 1 calc R U P B 1
H2C H 0.473592 0.322082 0.230407 0.115 Uiso 0.6 1 calc R U P B 1
C15 C 0.4639(5) 0.731(2) 0.2333(7) 0.152(12) Uiso 0.25 1 d D . P C 2
H15A H 0.453001 0.775651 0.201131 0.228 Uiso 0.25 1 calc R U P C 2
H15B H 0.476534 0.732553 0.223408 0.228 Uiso 0.25 1 calc R U P C 2
H15C H 0.460003 0.637221 0.237309 0.228 Uiso 0.25 1 calc R U P C 2
C7 C 0.48099(14) 0.3153(12) 0.5201(4) 0.0672(12) Uani 0.5 1 d D . P A 2
H7A H 0.481003 0.414104 0.517249 0.101 Uiso 0.5 1 calc R U P A 2
H7B H 0.494715 0.283678 0.543279 0.101 Uiso 0.5 1 calc R U P A 2
H7C H 0.471361 0.287068 0.540320 0.101 Uiso 0.5 1 calc R U P A 2
C02N C 0.43365(7) 0.9033(7) 0.0539(3) 0.097(2) Uani 1 1 d . . . . .
H02R H 0.440848 0.961968 0.033952 0.145 Uiso 1 1 calc R U . . .
H02S H 0.438362 0.809985 0.053778 0.145 Uiso 1 1 calc R U . . .
H02T H 0.436455 0.933430 0.095644 0.145 Uiso 1 1 calc R U . . .
C14 C 0.47773(9) 0.6670(6) 0.3058(3) 0.0623(17) Uani 0.75 1 d D . P C 1
H14A H 0.479054 0.638724 0.346935 0.093 Uiso 0.75 1 calc R U P C 1
H14B H 0.491305 0.673304 0.301750 0.093 Uiso 0.75 1 calc R U P C 1
H14C H 0.469540 0.600475 0.276950 0.093 Uiso 0.75 1 calc R U P C 1
C16 C 0.48032(8) 0.9022(7) 0.3422(3) 0.076(2) Uani 0.75 1 d D . P C 1
H16A H 0.474815 0.994047 0.334087 0.115 Uiso 0.75 1 calc R U P C 1
H16B H 0.494415 0.901333 0.342026 0.115 Uiso 0.75 1 calc R U P C 1
H16C H 0.480039 0.872501 0.381740 0.115 Uiso 0.75 1 calc R U P C 1
C02Q C 0.26913(7) 0.2478(6) 0.1306(3) 0.0894(7) Uani 1 1 d . . . . .
H02U H 0.271050 0.338551 0.144602 0.107 Uiso 1 1 calc R U . . .
C1 C 0.4597(2) 0.4844(10) 0.1161(6) 0.0768(14) Uani 0.4 1 d D . P B 2
H1A H 0.454575 0.562246 0.132593 0.115 Uiso 0.4 1 calc R U P B 2
H1B H 0.453291 0.482604 0.072102 0.115 Uiso 0.4 1 calc R U P B 2
H1C H 0.474517 0.491664 0.126328 0.115 Uiso 0.4 1 calc R U P B 2
C0 C 0.45487(19) 0.2341(11) 0.1015(5) 0.0768(14) Uani 0.4 1 d D . P B 2
H0A H 0.465499 0.249022 0.083201 0.115 Uiso 0.4 1 calc R U P B 2
H0B H 0.441582 0.226277 0.069673 0.115 Uiso 0.4 1 calc R U P B 2
H0C H 0.457786 0.150588 0.125296 0.115 Uiso 0.4 1 calc R U P B 2
C02T C 0.24979(8) 0.0835(6) 0.0619(3) 0.0894(7) Uani 1 1 d . . . . .
H02V H 0.238318 0.058690 0.028261 0.107 Uiso 1 1 calc R U . . .
C02U C 0.25222(8) 0.2167(6) 0.0817(3) 0.0894(7) Uani 1 1 d . . . . .
H02W H 0.242541 0.284120 0.062189 0.107 Uiso 1 1 calc R U . . .
C3 C 0.45152(13) 0.3029(10) 0.0788(3) 0.0768(14) Uani 0.6 1 d D . P B 1
H3A H 0.464329 0.312711 0.070125 0.115 Uiso 0.6 1 calc R U P B 1
H3B H 0.440808 0.355757 0.049573 0.115 Uiso 0.6 1 calc R U P B 1
H3C H 0.447552 0.207389 0.075703 0.115 Uiso 0.6 1 calc R U P B 1
C4 C 0.45958(14) 0.5060(7) 0.1411(4) 0.0768(14) Uani 0.6 1 d D . P B 1
H4A H 0.459810 0.549227 0.178905 0.115 Uiso 0.6 1 calc R U P B 1
H4B H 0.449181 0.549293 0.107135 0.115 Uiso 0.6 1 calc R U P B 1
H4C H 0.472977 0.515665 0.136117 0.115 Uiso 0.6 1 calc R U P B 1
C5 C 0.47228(18) 0.3348(18) 0.2030(4) 0.0768(14) Uani 0.4 1 d D . P B 2
H5A H 0.471100 0.246030 0.220101 0.115 Uiso 0.4 1 calc R U P B 2
H5B H 0.471703 0.405618 0.231621 0.115 Uiso 0.4 1 calc R U P B 2
H5C H 0.485303 0.340502 0.195379 0.115 Uiso 0.4 1 calc R U P B 2
C10 C 0.4761(2) 0.2791(13) 0.4534(5) 0.0672(12) Uani 0.5 1 d D . P A 1
C11 C 0.48587(14) 0.3690(12) 0.5082(4) 0.0672(12) Uani 0.5 1 d D . P A 1
H11A H 0.488270 0.459207 0.494669 0.101 Uiso 0.5 1 calc R U P A 1
H11B H 0.498894 0.329460 0.532920 0.101 Uiso 0.5 1 calc R U P A 1
H11C H 0.476744 0.375995 0.532221 0.101 Uiso 0.5 1 calc R U P A 1
C12 C 0.47698(15) 0.1387(12) 0.4792(5) 0.0672(12) Uani 0.5 1 d D . P A 1
H12A H 0.467572 0.132529 0.502332 0.101 Uiso 0.5 1 calc R U P A 1
H12B H 0.490903 0.119728 0.505744 0.101 Uiso 0.5 1 calc R U P A 1
H12C H 0.473054 0.072679 0.446219 0.101 Uiso 0.5 1 calc R U P A 1
C13 C 0.48832(17) 0.2934(16) 0.4112(4) 0.0672(12) Uani 0.5 1 d D . P A 1
H13A H 0.482621 0.233954 0.376276 0.101 Uiso 0.5 1 calc R U P A 1
H13B H 0.502539 0.268057 0.432463 0.101 Uiso 0.5 1 calc R U P A 1
H13C H 0.487763 0.387292 0.397541 0.101 Uiso 0.5 1 calc R U P A 1
C17 C 0.4837(3) 0.745(2) 0.3454(8) 0.136(11) Uiso 0.25 1 d D . P C 2
H17A H 0.479984 0.754895 0.382027 0.204 Uiso 0.25 1 calc R U P C 2
H17B H 0.496584 0.791834 0.350728 0.204 Uiso 0.25 1 calc R U P C 2
H17C H 0.485161 0.648967 0.337630 0.204 Uiso 0.25 1 calc R U P C 2
C18 C 0.46720(8) 0.8543(7) 0.2324(2) 0.0610(17) Uani 0.75 1 d D . P C 1
H18A H 0.458505 0.795340 0.200776 0.092 Uiso 0.75 1 calc R U P C 1
H18B H 0.481150 0.852653 0.231063 0.092 Uiso 0.75 1 calc R U P C 1
H18C H 0.461917 0.946939 0.225868 0.092 Uiso 0.75 1 calc R U P C 1
C19 C 0.4716(4) 0.9539(11) 0.2842(11) 0.116(9) Uiso 0.25 1 d D . P C 2
H19A H 0.465832 0.977453 0.241390 0.174 Uiso 0.25 1 calc R U P C 2
H19B H 0.486373 0.968803 0.298143 0.174 Uiso 0.25 1 calc R U P C 2
H19C H 0.465381 1.010632 0.307673 0.174 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00G 1.390(4) . ?
O001 C013 1.434(4) . ?
O002 C00T 1.379(4) . ?
O002 C01L 1.435(4) . ?
O003 C00P 1.392(4) . ?
O003 C01K 1.437(4) . ?
O004 C011 1.392(4) . ?
O004 C01N 1.442(4) . ?
O005 C01M 1.205(5) . ?
O006 C01G 1.203(4) . ?
N007 N00U 1.382(4) . ?
N007 C01G 1.417(5) . ?
N007 C01O 1.384(5) . ?
N008 N00I 1.342(5) . ?
N008 C01H 1.339(5) . ?
N008 C026 1.456(5) . ?
N009 N00E 1.399(4) . ?
N009 C01M 1.412(5) . ?
N009 C01R 1.382(5) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.385(5) . ?
C00A C016 1.390(5) . ?
N00B N00S 1.346(5) . ?
N00B C01J 1.344(5) . ?
N00B C029 1.451(5) . ?
C00C C00O 1.531(5) . ?
C00C C011 1.392(5) . ?
N00D N00E 1.294(4) . ?
N00D C01P 1.395(5) . ?
N00F N00S 1.312(5) . ?
N00F C019 1.360(5) . ?
C00G C00L 1.387(5) . ?
C00G C00M 1.391(5) . ?
N00H N00I 1.312(5) . ?
N00H C01B 1.357(5) . ?
C00J C00P 1.387(5) . ?
C00J C00R 1.392(5) . ?
C00J C00Z 1.518(5) . ?
C00K C00O 1.512(5) . ?
C00K C00T 1.395(5) . ?
C00K C01D 1.394(5) . ?
C00L C00Z 1.508(5) . ?
C00L C018 1.381(5) . ?
C00M C00Q 1.390(5) . ?
C00M C017 1.512(5) . ?
C00N C00P 1.395(5) . ?
C00N C00V 1.385(5) . ?
C00N C01E 1.518(5) . ?
C00O H00B 0.9900 . ?
C00O H00C 0.9900 . ?
C00Q H00Q 0.9500 . ?
C00Q C01A 1.388(5) . ?
C00R H00R 0.9500 . ?
C00R C010 1.382(5) . ?
C00T C00X 1.396(5) . ?
N00U N00W 1.293(4) . ?
C00V H00V 0.9500 . ?
C00V C010 1.394(5) . ?
N00W C023 1.395(5) . ?
C00X C015 1.390(5) . ?
C00X C01E 1.511(5) . ?
C00Y H00D 0.9900 . ?
C00Y H00E 0.9900 . ?
C00Y C013 1.507(5) . ?
C00Y C01F 1.517(5) . ?
C00Z H00F 0.9900 . ?
C00Z H00G 0.9900 . ?
C010 C01U 1.536(5) . ?
C011 C014 1.403(5) . ?
C012 H012 0.9500 . ?
C012 C014 1.380(5) . ?
C012 C016 1.395(5) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C014 C017 1.520(5) . ?
C015 H015 0.9500 . ?
C015 C01C 1.381(6) . ?
C016 C01T 1.524(5) . ?
C017 H01C 0.9900 . ?
C017 H01D 0.9900 . ?
C018 H018 0.9500 . ?
C018 C01A 1.394(5) . ?
C019 C01J 1.365(5) . ?
C019 C01K 1.473(5) . ?
C01A C01W 1.536(5) . ?
C01B C01H 1.363(5) . ?
C01B C01N 1.470(5) . ?
C01C C01D 1.397(5) . ?
C01C C6 1.557(15) . ?
C01C C10 1.541(15) . ?
C01D H01E 0.9500 . ?
C01E H01F 0.9900 . ?
C01E H01G 0.9900 . ?
C01F H01H 0.9900 . ?
C01F H01I 0.9900 . ?
C01F C01G 1.488(5) . ?
C01H H01J 0.9500 . ?
C01I H01K 0.9900 . ?
C01I H01L 0.9900 . ?
C01I C01L 1.507(5) . ?
C01I C01X 1.521(5) . ?
C01J H01M 0.9500 . ?
C01K H01N 0.9900 . ?
C01K H01O 0.9900 . ?
C01L H01P 0.9900 . ?
C01L H01Q 0.9900 . ?
C01M C01X 1.495(5) . ?
C01N H01R 0.9900 . ?
C01N H01S 0.9900 . ?
C01O C01Z 1.392(6) . ?
C01O C023 1.388(5) . ?
C01P C01R 1.394(5) . ?
C01P C01S 1.389(6) . ?
C01Q H01T 0.9500 . ?
C01Q C01R 1.391(5) . ?
C01Q C01V 1.374(5) . ?
C01S H01U 0.9500 . ?
C01S C020 1.365(6) . ?
C01T C2 1.523(6) . ?
C01T C1 1.530(7) . ?
C01T C0 1.542(7) . ?
C01T C3 1.539(6) . ?
C01T C4 1.547(7) . ?
C01T C5 1.549(7) . ?
C01U C15 1.528(9) . ?
C01U C14 1.536(6) . ?
C01U C16 1.545(6) . ?
C01U C17 1.500(9) . ?
C01U C18 1.498(5) . ?
C01U C19 1.526(9) . ?
C01V H01V 0.9500 . ?
C01V C020 1.401(6) . ?
C01W C022 1.522(6) . ?
C01W C02E 1.536(6) . ?
C01W C02N 1.542(6) . ?
C01X H01W 0.9900 . ?
C01X H01X 0.9900 . ?
C01Y C021 1.380(6) . ?
C01Y C029 1.526(6) . ?
C01Y C02A 1.381(6) . ?
C01Z H01Z 0.9500 . ?
C01Z C02B 1.378(6) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C025 1.394(6) . ?
C022 H02A 0.9800 . ?
C022 H02B 0.9800 . ?
C022 H02C 0.9800 . ?
C023 C02C 1.389(6) . ?
C024 C026 1.508(7) . ?
C024 C027 1.357(8) . ?
C024 C02Q 1.386(7) . ?
C025 H025 0.9500 . ?
C025 C02D 1.368(7) . ?
C026 H02D 0.9900 . ?
C026 H02E 0.9900 . ?
C027 H027 0.9500 . ?
C027 C02I 1.376(7) . ?
C6 C9 1.511(9) . ?
C6 C8 1.527(9) . ?
C6 C7 1.528(8) . ?
C029 H02F 0.9900 . ?
C029 H02G 0.9900 . ?
C02A H02H 0.9500 . ?
C02A C02H 1.402(7) . ?
C02B H02I 0.9500 . ?
C02B C02F 1.405(6) . ?
C02C H02J 0.9500 . ?
C02C C02F 1.366(6) . ?
C02D H02K 0.9500 . ?
C02D C02H 1.364(8) . ?
C02E H02L 0.9800 . ?
C02E H02M 0.9800 . ?
C02E H02N 0.9800 . ?
C02F H02O 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C02H H02P 0.9500 . ?
C02I H02Q 0.9500 . ?
C02I C02T 1.353(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C02N H02R 0.9800 . ?
C02N H02S 0.9800 . ?
C02N H02T 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C02Q H02U 0.9500 . ?
C02Q C02U 1.379(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02T H02V 0.9500 . ?
C02T C02U 1.390(8) . ?
C02U H02W 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C10 C11 1.527(9) . ?
C10 C12 1.509(9) . ?
C10 C13 1.509(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C00G O001 C013 110.9(2) . . ?
C00T O002 C01L 114.8(3) . . ?
C00P O003 C01K 111.2(3) . . ?
C011 O004 C01N 115.1(3) . . ?
N00U N007 C01G 120.7(3) . . ?
N00U N007 C01O 109.9(3) . . ?
C01O N007 C01G 129.1(3) . . ?
N00I N008 C026 119.9(4) . . ?
C01H N008 N00I 110.7(3) . . ?
C01H N008 C026 129.2(4) . . ?
N00E N009 C01M 120.7(3) . . ?
C01R N009 N00E 109.7(3) . . ?
C01R N009 C01M 129.6(3) . . ?
C00C C00A H00A 118.7 . . ?
C00C C00A C016 122.6(3) . . ?
C016 C00A H00A 118.7 . . ?
N00S N00B C029 120.1(3) . . ?
C01J N00B N00S 111.0(3) . . ?
C01J N00B C029 128.7(4) . . ?
C00A C00C C00O 119.6(3) . . ?
C00A C00C C011 118.7(3) . . ?
C011 C00C C00O 121.6(3) . . ?
N00E N00D C01P 108.8(3) . . ?
N00D N00E N009 108.4(3) . . ?
N00S N00F C019 109.6(3) . . ?
O001 C00G C00M 120.2(3) . . ?
C00L C00G O001 118.4(3) . . ?
C00L C00G C00M 121.3(3) . . ?
N00I N00H C01B 108.9(4) . . ?
N00H N00I N008 107.1(3) . . ?
C00P C00J C00R 118.4(3) . . ?
C00P C00J C00Z 121.7(3) . . ?
C00R C00J C00Z 119.8(3) . . ?
C00T C00K C00O 121.9(3) . . ?
C01D C00K C00O 119.8(3) . . ?
C01D C00K C00T 118.1(3) . . ?
C00G C00L C00Z 120.0(3) . . ?
C018 C00L C00G 118.6(3) . . ?
C018 C00L C00Z 121.0(3) . . ?
C00G C00M C017 119.7(3) . . ?
C00Q C00M C00G 117.9(4) . . ?
C00Q C00M C017 122.1(3) . . ?
C00P C00N C01E 121.6(3) . . ?
C00V C00N C00P 118.2(3) . . ?
C00V C00N C01E 119.9(3) . . ?
C00C C00O H00B 109.0 . . ?
C00C C00O H00C 109.0 . . ?
C00K C00O C00C 113.1(3) . . ?
C00K C00O H00B 109.0 . . ?
C00K C00O H00C 109.0 . . ?
H00B C00O H00C 107.8 . . ?
O003 C00P C00N 120.0(3) . . ?
C00J C00P O003 119.2(3) . . ?
C00J C00P C00N 120.8(3) . . ?
C00M C00Q H00Q 118.7 . . ?
C01A C00Q C00M 122.6(3) . . ?
C01A C00Q H00Q 118.7 . . ?
C00J C00R H00R 118.5 . . ?
C010 C00R C00J 123.0(3) . . ?
C010 C00R H00R 118.5 . . ?
N00F N00S N00B 106.5(3) . . ?
O002 C00T C00K 119.9(3) . . ?
O002 C00T C00X 118.9(3) . . ?
C00K C00T C00X 121.1(3) . . ?
N00W N00U N007 108.1(3) . . ?
C00N C00V H00V 118.5 . . ?
C00N C00V C010 123.1(3) . . ?
C010 C00V H00V 118.5 . . ?
N00U N00W C023 109.4(3) . . ?
C00T C00X C01E 119.9(3) . . ?
C015 C00X C00T 118.4(4) . . ?
C015 C00X C01E 121.3(3) . . ?
H00D C00Y H00E 108.3 . . ?
C013 C00Y H00D 109.9 . . ?
C013 C00Y H00E 109.9 . . ?
C013 C00Y C01F 108.9(3) . . ?
C01F C00Y H00D 109.9 . . ?
C01F C00Y H00E 109.9 . . ?
C00J C00Z H00F 109.7 . . ?
C00J C00Z H00G 109.7 . . ?
C00L C00Z C00J 109.7(3) . . ?
C00L C00Z H00F 109.7 . . ?
C00L C00Z H00G 109.7 . . ?
H00F C00Z H00G 108.2 . . ?
C00R C010 C00V 116.4(3) . . ?
C00R C010 C01U 122.6(3) . . ?
C00V C010 C01U 121.0(3) . . ?
O004 C011 C014 119.7(3) . . ?
C00C C011 O004 119.2(3) . . ?
C00C C011 C014 121.0(3) . . ?
C014 C012 H012 118.1 . . ?
C014 C012 C016 123.8(3) . . ?
C016 C012 H012 118.1 . . ?
O001 C013 C00Y 109.5(3) . . ?
O001 C013 H01A 109.8 . . ?
O001 C013 H01B 109.8 . . ?
C00Y C013 H01A 109.8 . . ?
C00Y C013 H01B 109.8 . . ?
H01A C013 H01B 108.2 . . ?
C011 C014 C017 122.2(3) . . ?
C012 C014 C011 117.3(3) . . ?
C012 C014 C017 120.3(3) . . ?
C00X C015 H015 118.9 . . ?
C01C C015 C00X 122.3(4) . . ?
C01C C015 H015 118.9 . . ?
C00A C016 C012 116.3(3) . . ?
C00A C016 C01T 122.9(3) . . ?
C012 C016 C01T 120.8(3) . . ?
C00M C017 C014 110.3(3) . . ?
C00M C017 H01C 109.6 . . ?
C00M C017 H01D 109.6 . . ?
C014 C017 H01C 109.6 . . ?
C014 C017 H01D 109.6 . . ?
H01C C017 H01D 108.1 . . ?
C00L C018 H018 118.9 . . ?
C00L C018 C01A 122.2(4) . . ?
C01A C018 H018 118.9 . . ?
N00F C019 C01J 107.7(3) . . ?
N00F C019 C01K 122.1(4) . . ?
C01J C019 C01K 130.2(4) . . ?
C00Q C01A C018 117.1(3) . . ?
C00Q C01A C01W 123.9(3) . . ?
C018 C01A C01W 118.8(4) . . ?
N00H C01B C01H 108.1(4) . . ?
N00H C01B C01N 121.2(4) . . ?
C01H C01B C01N 130.6(4) . . ?
C015 C01C C01D 117.8(3) . . ?
C015 C01C C6 125.0(6) . . ?
C015 C01C C10 119.3(6) . . ?
C01D C01C C6 117.2(6) . . ?
C01D C01C C10 121.9(6) . . ?
C00K C01D C01C 122.0(4) . . ?
C00K C01D H01E 119.0 . . ?
C01C C01D H01E 119.0 . . ?
C00N C01E H01F 110.0 . . ?
C00N C01E H01G 110.0 . . ?
C00X C01E C00N 108.7(3) . . ?
C00X C01E H01F 110.0 . . ?
C00X C01E H01G 110.0 . . ?
H01F C01E H01G 108.3 . . ?
C00Y C01F H01H 109.0 . . ?
C00Y C01F H01I 109.0 . . ?
H01H C01F H01I 107.8 . . ?
C01G C01F C00Y 113.1(3) . . ?
C01G C01F H01H 109.0 . . ?
C01G C01F H01I 109.0 . . ?
O006 C01G N007 117.6(3) . . ?
O006 C01G C01F 126.6(3) . . ?
N007 C01G C01F 115.8(3) . . ?
N008 C01H C01B 105.2(4) . . ?
N008 C01H H01J 127.4 . . ?
C01B C01H H01J 127.4 . . ?
H01K C01I H01L 108.3 . . ?
C01L C01I H01K 109.9 . . ?
C01L C01I H01L 109.9 . . ?
C01L C01I C01X 108.7(3) . . ?
C01X C01I H01K 109.9 . . ?
C01X C01I H01L 109.9 . . ?
N00B C01J C019 105.2(3) . . ?
N00B C01J H01M 127.4 . . ?
C019 C01J H01M 127.4 . . ?
O003 C01K C019 108.7(3) . . ?
O003 C01K H01N 109.9 . . ?
O003 C01K H01O 109.9 . . ?
C019 C01K H01N 109.9 . . ?
C019 C01K H01O 109.9 . . ?
H01N C01K H01O 108.3 . . ?
O002 C01L C01I 112.8(3) . . ?
O002 C01L H01P 109.0 . . ?
O002 C01L H01Q 109.0 . . ?
C01I C01L H01P 109.0 . . ?
C01I C01L H01Q 109.0 . . ?
H01P C01L H01Q 107.8 . . ?
O005 C01M N009 118.7(3) . . ?
O005 C01M C01X 125.9(4) . . ?
N009 C01M C01X 115.4(4) . . ?
O004 C01N C01B 107.1(3) . . ?
O004 C01N H01R 110.3 . . ?
O004 C01N H01S 110.3 . . ?
C01B C01N H01R 110.3 . . ?
C01B C01N H01S 110.3 . . ?
H01R C01N H01S 108.6 . . ?
N007 C01O C01Z 134.2(4) . . ?
N007 C01O C023 104.2(3) . . ?
C023 C01O C01Z 121.5(4) . . ?
C01R C01P N00D 109.3(3) . . ?
C01S C01P N00D 129.0(4) . . ?
C01S C01P C01R 121.7(4) . . ?
C01R C01Q H01T 122.3 . . ?
C01V C01Q H01T 122.3 . . ?
C01V C01Q C01R 115.3(4) . . ?
N009 C01R C01P 103.8(3) . . ?
N009 C01R C01Q 134.1(4) . . ?
C01Q C01R C01P 122.0(4) . . ?
C01P C01S H01U 121.8 . . ?
C020 C01S C01P 116.4(4) . . ?
C020 C01S H01U 121.8 . . ?
C016 C01T C1 117.8(6) . . ?
C016 C01T C0 107.3(5) . . ?
C016 C01T C3 109.6(4) . . ?
C016 C01T C4 106.0(4) . . ?
C016 C01T C5 109.6(6) . . ?
C2 C01T C016 115.3(5) . . ?
C2 C01T C3 112.5(5) . . ?
C2 C01T C4 108.1(6) . . ?
C1 C01T C0 109.4(7) . . ?
C1 C01T C5 104.7(9) . . ?
C0 C01T C5 107.7(8) . . ?
C3 C01T C4 104.5(6) . . ?
C010 C01U C16 108.8(3) . . ?
C15 C01U C010 100.7(12) . . ?
C14 C01U C010 110.4(4) . . ?
C14 C01U C16 106.3(4) . . ?
C17 C01U C010 114.3(11) . . ?
C17 C01U C15 113.8(9) . . ?
C17 C01U C19 111.2(8) . . ?
C18 C01U C010 113.0(3) . . ?
C18 C01U C14 109.1(4) . . ?
C18 C01U C16 109.0(5) . . ?
C19 C01U C010 107.5(10) . . ?
C19 C01U C15 108.6(8) . . ?
C01Q C01V H01V 118.6 . . ?
C01Q C01V C020 122.8(4) . . ?
C020 C01V H01V 118.6 . . ?
C01A C01W C02E 111.9(4) . . ?
C01A C01W C02N 107.2(3) . . ?
C022 C01W C01A 111.7(3) . . ?
C022 C01W C02E 108.3(3) . . ?
C022 C01W C02N 108.6(4) . . ?
C02E C01W C02N 109.2(4) . . ?
C01I C01X H01W 109.0 . . ?
C01I C01X H01X 109.0 . . ?
C01M C01X C01I 112.8(3) . . ?
C01M C01X H01W 109.0 . . ?
C01M C01X H01X 109.0 . . ?
H01W C01X H01X 107.8 . . ?
C021 C01Y C029 123.3(4) . . ?
C021 C01Y C02A 120.0(4) . . ?
C02A C01Y C029 116.7(4) . . ?
C01O C01Z H01Z 122.0 . . ?
C02B C01Z C01O 115.9(4) . . ?
C02B C01Z H01Z 122.0 . . ?
C01S C020 C01V 121.7(4) . . ?
C01S C020 H020 119.1 . . ?
C01V C020 H020 119.1 . . ?
C01Y C021 H021 120.0 . . ?
C01Y C021 C025 120.0(4) . . ?
C025 C021 H021 120.0 . . ?
C01W C022 H02A 109.5 . . ?
C01W C022 H02B 109.5 . . ?
C01W C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
C01O C023 N00W 108.4(3) . . ?
C01O C023 C02C 122.3(4) . . ?
C02C C023 N00W 129.3(4) . . ?
C027 C024 C026 122.4(5) . . ?
C027 C024 C02Q 117.7(5) . . ?
C02Q C024 C026 119.5(5) . . ?
C021 C025 H025 120.0 . . ?
C02D C025 C021 120.0(5) . . ?
C02D C025 H025 120.0 . . ?
N008 C026 C024 109.8(4) . . ?
N008 C026 H02D 109.7 . . ?
N008 C026 H02E 109.7 . . ?
C024 C026 H02D 109.7 . . ?
C024 C026 H02E 109.7 . . ?
H02D C026 H02E 108.2 . . ?
C024 C027 H027 119.5 . . ?
C024 C027 C02I 121.1(6) . . ?
C02I C027 H027 119.5 . . ?
C9 C6 C01C 111.0(8) . . ?
C9 C6 C8 107.1(10) . . ?
C9 C6 C7 113.4(10) . . ?
C8 C6 C01C 109.8(9) . . ?
C8 C6 C7 105.4(9) . . ?
C7 C6 C01C 109.8(9) . . ?
N00B C029 C01Y 113.5(4) . . ?
N00B C029 H02F 108.9 . . ?
N00B C029 H02G 108.9 . . ?
C01Y C029 H02F 108.9 . . ?
C01Y C029 H02G 108.9 . . ?
H02F C029 H02G 107.7 . . ?
C01Y C02A H02H 120.5 . . ?
C01Y C02A C02H 119.1(5) . . ?
C02H C02A H02H 120.5 . . ?
C01Z C02B H02I 118.8 . . ?
C01Z C02B C02F 122.4(4) . . ?
C02F C02B H02I 118.8 . . ?
C023 C02C H02J 121.8 . . ?
C02F C02C C023 116.5(4) . . ?
C02F C02C H02J 121.8 . . ?
C025 C02D H02K 119.9 . . ?
C02H C02D C025 120.2(5) . . ?
C02H C02D H02K 119.9 . . ?
C01W C02E H02L 109.5 . . ?
C01W C02E H02M 109.5 . . ?
C01W C02E H02N 109.5 . . ?
H02L C02E H02M 109.5 . . ?
H02L C02E H02N 109.5 . . ?
H02M C02E H02N 109.5 . . ?
C02B C02F H02O 119.3 . . ?
C02C C02F C02B 121.5(4) . . ?
C02C C02F H02O 119.3 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C02A C02H H02P 119.7 . . ?
C02D C02H C02A 120.7(5) . . ?
C02D C02H H02P 119.7 . . ?
C027 C02I H02Q 119.6 . . ?
C02T C02I C027 120.7(6) . . ?
C02T C02I H02Q 119.6 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01T C2 H2A 109.5 . . ?
C01T C2 H2B 109.5 . . ?
C01T C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01U C15 H15A 109.5 . . ?
C01U C15 H15B 109.5 . . ?
C01U C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C01W C02N H02R 109.5 . . ?
C01W C02N H02S 109.5 . . ?
C01W C02N H02T 109.5 . . ?
H02R C02N H02S 109.5 . . ?
H02R C02N H02T 109.5 . . ?
H02S C02N H02T 109.5 . . ?
C01U C14 H14A 109.5 . . ?
C01U C14 H14B 109.5 . . ?
C01U C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C01U C16 H16A 109.5 . . ?
C01U C16 H16B 109.5 . . ?
C01U C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C024 C02Q H02U 118.8 . . ?
C02U C02Q C024 122.3(6) . . ?
C02U C02Q H02U 118.8 . . ?
C01T C1 H1A 109.5 . . ?
C01T C1 H1B 109.5 . . ?
C01T C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C01T C0 H0A 109.5 . . ?
C01T C0 H0B 109.5 . . ?
C01T C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02I C02T H02V 119.9 . . ?
C02I C02T C02U 120.2(5) . . ?
C02U C02T H02V 119.9 . . ?
C02Q C02U C02T 117.8(6) . . ?
C02Q C02U H02W 121.1 . . ?
C02T C02U H02W 121.1 . . ?
C01T C3 H3A 109.5 . . ?
C01T C3 H3B 109.5 . . ?
C01T C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01T C4 H4A 109.5 . . ?
C01T C4 H4B 109.5 . . ?
C01T C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01T C5 H5A 109.5 . . ?
C01T C5 H5B 109.5 . . ?
C01T C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C10 C01C 114.2(9) . . ?
C12 C10 C01C 110.2(9) . . ?
C12 C10 C11 104.5(9) . . ?
C12 C10 C13 113.1(11) . . ?
C13 C10 C01C 107.1(8) . . ?
C13 C10 C11 107.9(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C01U C17 H17A 109.5 . . ?
C01U C17 H17B 109.5 . . ?
C01U C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C01U C18 H18A 109.5 . . ?
C01U C18 H18B 109.5 . . ?
C01U C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01U C19 H19A 109.5 . . ?
C01U C19 H19B 109.5 . . ?
C01U C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00G C00L C00Z 8.4(4) . . . . ?
O001 C00G C00L C018 -178.5(3) . . . . ?
O001 C00G C00M C00Q 178.4(3) . . . . ?
O001 C00G C00M C017 -7.2(5) . . . . ?
O002 C00T C00X C015 179.0(3) . . . . ?
O002 C00T C00X C01E -8.3(5) . . . . ?
O004 C011 C014 C012 -178.8(3) . . . . ?
O004 C011 C014 C017 6.3(5) . . . . ?
O005 C01M C01X C01I -2.3(6) . . . . ?
N007 N00U N00W C023 -1.0(5) . . . . ?
N007 C01O C01Z C02B -176.0(5) . . . . ?
N007 C01O C023 N00W -0.8(5) . . . . ?
N007 C01O C023 C02C 177.1(4) . . . . ?
N009 C01M C01X C01I 178.3(3) . . . . ?
C00A C00C C00O C00K 67.3(4) . . . . ?
C00A C00C C011 O004 179.2(3) . . . . ?
C00A C00C C011 C014 -4.3(5) . . . . ?
C00A C016 C01T C2 -0.3(7) . . . . ?
C00A C016 C01T C1 -141.9(7) . . . . ?
C00A C016 C01T C0 94.2(7) . . . . ?
C00A C016 C01T C3 127.9(5) . . . . ?
C00A C016 C01T C4 -119.9(5) . . . . ?
C00A C016 C01T C5 -22.5(8) . . . . ?
C00C C00A C016 C012 2.1(5) . . . . ?
C00C C00A C016 C01T -178.3(3) . . . . ?
C00C C011 C014 C012 4.8(5) . . . . ?
C00C C011 C014 C017 -170.2(3) . . . . ?
N00D C01P C01R N009 -1.2(4) . . . . ?
N00D C01P C01R C01Q -179.5(3) . . . . ?
N00D C01P C01S C020 178.9(4) . . . . ?
N00E N009 C01M O005 173.3(3) . . . . ?
N00E N009 C01M C01X -7.3(5) . . . . ?
N00E N009 C01R C01P 0.6(4) . . . . ?
N00E N009 C01R C01Q 178.6(4) . . . . ?
N00E N00D C01P C01R 1.3(4) . . . . ?
N00E N00D C01P C01S -178.0(4) . . . . ?
N00F C019 C01J N00B -0.3(4) . . . . ?
N00F C019 C01K O003 -96.7(4) . . . . ?
C00G O001 C013 C00Y -169.4(3) . . . . ?
C00G C00L C00Z C00J 75.1(4) . . . . ?
C00G C00L C018 C01A -1.7(5) . . . . ?
C00G C00M C00Q C01A 1.9(5) . . . . ?
C00G C00M C017 C014 -78.8(4) . . . . ?
N00H C01B C01H N008 0.4(4) . . . . ?
N00H C01B C01N O004 80.0(4) . . . . ?
N00I N008 C01H C01B -0.2(4) . . . . ?
N00I N008 C026 C024 63.1(5) . . . . ?
N00I N00H C01B C01H -0.4(4) . . . . ?
N00I N00H C01B C01N -178.1(3) . . . . ?
C00J C00R C010 C00V 1.1(6) . . . . ?
C00J C00R C010 C01U 179.3(3) . . . . ?
C00K C00T C00X C015 -4.8(5) . . . . ?
C00K C00T C00X C01E 167.8(3) . . . . ?
C00L C00G C00M C00Q -4.5(5) . . . . ?
C00L C00G C00M C017 169.9(3) . . . . ?
C00L C018 C01A C00Q -0.7(5) . . . . ?
C00L C018 C01A C01W -175.3(3) . . . . ?
C00M C00G C00L C00Z -168.8(3) . . . . ?
C00M C00G C00L C018 4.4(5) . . . . ?
C00M C00Q C01A C018 0.6(5) . . . . ?
C00M C00Q C01A C01W 174.8(3) . . . . ?
C00N C00V C010 C00R -0.1(6) . . . . ?
C00N C00V C010 C01U -178.3(3) . . . . ?
C00O C00C C011 O004 -1.8(5) . . . . ?
C00O C00C C011 C014 174.7(3) . . . . ?
C00O C00K C00T O002 4.2(5) . . . . ?
C00O C00K C00T C00X -171.9(3) . . . . ?
C00O C00K C01D C01C 176.0(3) . . . . ?
C00P O003 C01K C019 176.5(3) . . . . ?
C00P C00J C00R C010 0.1(5) . . . . ?
C00P C00J C00Z C00L -120.6(4) . . . . ?
C00P C00N C00V C010 -2.0(6) . . . . ?
C00P C00N C01E C00X 116.7(4) . . . . ?
C00Q C00M C017 C014 95.3(4) . . . . ?
C00Q C01A C01W C022 143.2(4) . . . . ?
C00Q C01A C01W C02E 21.7(5) . . . . ?
C00Q C01A C01W C02N -98.0(5) . . . . ?
C00R C00J C00P O003 179.2(3) . . . . ?
C00R C00J C00P C00N -2.3(5) . . . . ?
C00R C00J C00Z C00L 57.0(4) . . . . ?
C00R C010 C01U C15 -60.0(11) . . . . ?
C00R C010 C01U C14 -133.2(4) . . . . ?
C00R C010 C01U C16 110.5(5) . . . . ?
C00R C010 C01U C17 177.6(11) . . . . ?
C00R C010 C01U C18 -10.8(6) . . . . ?
C00R C010 C01U C19 53.6(10) . . . . ?
N00S N00B C01J C019 0.0(4) . . . . ?
N00S N00B C029 C01Y -106.1(4) . . . . ?
N00S N00F C019 C01J 0.4(5) . . . . ?
N00S N00F C019 C01K -179.2(4) . . . . ?
C00T O002 C01L C01I 94.5(4) . . . . ?
C00T C00K C00O C00C 73.7(4) . . . . ?
C00T C00K C01D C01C -0.3(5) . . . . ?
C00T C00X C015 C01C 1.3(6) . . . . ?
C00T C00X C01E C00N -71.3(4) . . . . ?
N00U N007 C01G O006 -179.5(4) . . . . ?
N00U N007 C01G C01F 1.0(6) . . . . ?
N00U N007 C01O C01Z 176.6(5) . . . . ?
N00U N007 C01O C023 0.3(5) . . . . ?
N00U N00W C023 C01O 1.2(5) . . . . ?
N00U N00W C023 C02C -176.5(5) . . . . ?
C00V C00N C00P O003 -178.3(3) . . . . ?
C00V C00N C00P C00J 3.2(5) . . . . ?
C00V C00N C01E C00X -57.6(4) . . . . ?
C00V C010 C01U C15 118.1(10) . . . . ?
C00V C010 C01U C14 44.9(5) . . . . ?
C00V C010 C01U C16 -71.4(5) . . . . ?
C00V C010 C01U C17 -4.3(11) . . . . ?
C00V C010 C01U C18 167.4(4) . . . . ?
C00V C010 C01U C19 -128.3(10) . . . . ?
N00W C023 C02C C02F 177.0(5) . . . . ?
C00X C015 C01C C01D 2.6(6) . . . . ?
C00X C015 C01C C6 -177.7(6) . . . . ?
C00X C015 C01C C10 171.7(6) . . . . ?
C00Y C01F C01G O006 15.8(6) . . . . ?
C00Y C01F C01G N007 -164.8(3) . . . . ?
C00Z C00J C00P O003 -3.2(5) . . . . ?
C00Z C00J C00P C00N 175.3(3) . . . . ?
C00Z C00J C00R C010 -177.5(3) . . . . ?
C00Z C00L C018 C01A 171.4(3) . . . . ?
C011 O004 C01N C01B -174.1(3) . . . . ?
C011 C00C C00O C00K -111.8(4) . . . . ?
C011 C014 C017 C00M 112.2(4) . . . . ?
C012 C014 C017 C00M -62.6(4) . . . . ?
C012 C016 C01T C2 179.3(5) . . . . ?
C012 C016 C01T C1 37.7(8) . . . . ?
C012 C016 C01T C0 -86.2(7) . . . . ?
C012 C016 C01T C3 -52.5(6) . . . . ?
C012 C016 C01T C4 59.7(5) . . . . ?
C012 C016 C01T C5 157.2(8) . . . . ?
C013 O001 C00G C00L 86.3(4) . . . . ?
C013 O001 C00G C00M -96.6(4) . . . . ?
C013 C00Y C01F C01G 171.7(3) . . . . ?
C014 C012 C016 C00A -1.6(6) . . . . ?
C014 C012 C016 C01T 178.8(3) . . . . ?
C015 C00X C01E C00N 101.1(4) . . . . ?
C015 C01C C01D C00K -3.1(6) . . . . ?
C015 C01C C6 C9 -104.9(9) . . . . ?
C015 C01C C6 C8 136.8(8) . . . . ?
C015 C01C C6 C7 21.3(11) . . . . ?
C015 C01C C10 C11 12.5(10) . . . . ?
C015 C01C C10 C12 129.7(8) . . . . ?
C015 C01C C10 C13 -106.9(9) . . . . ?
C016 C00A C00C C00O -178.3(3) . . . . ?
C016 C00A C00C C011 0.8(5) . . . . ?
C016 C012 C014 C011 -1.8(5) . . . . ?
C016 C012 C014 C017 173.3(3) . . . . ?
C017 C00M C00Q C01A -172.2(3) . . . . ?
C018 C00L C00Z C00J -97.8(4) . . . . ?
C018 C01A C01W C022 -42.7(5) . . . . ?
C018 C01A C01W C02E -164.2(4) . . . . ?
C018 C01A C01W C02N 76.1(5) . . . . ?
C019 N00F N00S N00B -0.4(5) . . . . ?
C01B N00H N00I N008 0.3(4) . . . . ?
C01D C00K C00O C00C -102.4(4) . . . . ?
C01D C00K C00T O002 -179.6(3) . . . . ?
C01D C00K C00T C00X 4.3(5) . . . . ?
C01D C01C C6 C9 74.7(10) . . . . ?
C01D C01C C6 C8 -43.6(10) . . . . ?
C01D C01C C6 C7 -159.1(6) . . . . ?
C01D C01C C10 C11 -178.9(6) . . . . ?
C01D C01C C10 C12 -61.6(10) . . . . ?
C01D C01C C10 C13 61.7(10) . . . . ?
C01E C00N C00P O003 7.4(5) . . . . ?
C01E C00N C00P C00J -171.2(3) . . . . ?
C01E C00N C00V C010 172.5(3) . . . . ?
C01E C00X C015 C01C -171.3(3) . . . . ?
C01F C00Y C013 O001 178.5(3) . . . . ?
C01G N007 N00U N00W 175.0(4) . . . . ?
C01G N007 C01O C01Z 2.6(8) . . . . ?
C01G N007 C01O C023 -173.7(4) . . . . ?
C01H N008 N00I N00H -0.1(4) . . . . ?
C01H N008 C026 C024 -111.2(5) . . . . ?
C01H C01B C01N O004 -97.0(5) . . . . ?
C01J N00B N00S N00F 0.3(5) . . . . ?
C01J N00B C029 C01Y 69.2(6) . . . . ?
C01J C019 C01K O003 83.8(5) . . . . ?
C01K O003 C00P C00J -86.4(4) . . . . ?
C01K O003 C00P C00N 95.1(4) . . . . ?
C01K C019 C01J N00B 179.3(4) . . . . ?
C01L O002 C00T C00K 74.0(4) . . . . ?
C01L O002 C00T C00X -109.8(4) . . . . ?
C01L C01I C01X C01M -177.9(3) . . . . ?
C01M N009 N00E N00D -179.3(3) . . . . ?
C01M N009 C01R C01P 180.0(4) . . . . ?
C01M N009 C01R C01Q -2.0(7) . . . . ?
C01N O004 C011 C00C -107.1(4) . . . . ?
C01N O004 C011 C014 76.4(4) . . . . ?
C01N C01B C01H N008 177.7(4) . . . . ?
C01O N007 N00U N00W 0.5(5) . . . . ?
C01O N007 C01G O006 -6.1(6) . . . . ?
C01O N007 C01G C01F 174.4(4) . . . . ?
C01O C01Z C02B C02F 0.4(8) . . . . ?
C01O C023 C02C C02F -0.4(8) . . . . ?
C01P N00D N00E N009 -0.9(4) . . . . ?
C01P C01S C020 C01V 0.8(6) . . . . ?
C01Q C01V C020 C01S -1.0(6) . . . . ?
C01R N009 N00E N00D 0.2(4) . . . . ?
C01R N009 C01M O005 -6.0(6) . . . . ?
C01R N009 C01M C01X 173.4(4) . . . . ?
C01R C01P C01S C020 -0.3(6) . . . . ?
C01R C01Q C01V C020 0.6(6) . . . . ?
C01S C01P C01R N009 178.2(4) . . . . ?
C01S C01P C01R C01Q -0.1(6) . . . . ?
C01V C01Q C01R N009 -177.7(4) . . . . ?
C01V C01Q C01R C01P -0.1(6) . . . . ?
C01X C01I C01L O002 179.2(3) . . . . ?
C01Y C021 C025 C02D -0.3(7) . . . . ?
C01Y C02A C02H C02D -0.3(7) . . . . ?
C01Z C01O C023 N00W -177.8(4) . . . . ?
C01Z C01O C023 C02C 0.2(7) . . . . ?
C01Z C02B C02F C02C -0.7(9) . . . . ?
C021 C01Y C029 N00B 1.9(6) . . . . ?
C021 C01Y C02A C02H 1.9(7) . . . . ?
C021 C025 C02D C02H 1.9(7) . . . . ?
C023 C01O C01Z C02B -0.2(7) . . . . ?
C023 C02C C02F C02B 0.7(8) . . . . ?
C024 C027 C02I C02T 4.3(9) . . . . ?
C024 C02Q C02U C02T -0.3(9) . . . . ?
C025 C02D C02H C02A -1.6(8) . . . . ?
C026 N008 N00I N00H -175.4(3) . . . . ?
C026 N008 C01H C01B 174.5(4) . . . . ?
C026 C024 C027 C02I -177.3(5) . . . . ?
C026 C024 C02Q C02U 175.5(5) . . . . ?
C027 C024 C026 N008 85.9(7) . . . . ?
C027 C024 C02Q C02U 2.4(9) . . . . ?
C027 C02I C02T C02U -2.1(9) . . . . ?
C6 C01C C01D C00K 177.2(6) . . . . ?
C029 N00B N00S N00F 176.3(4) . . . . ?
C029 N00B C01J C019 -175.6(4) . . . . ?
C029 C01Y C021 C025 178.3(4) . . . . ?
C029 C01Y C02A C02H -178.0(4) . . . . ?
C02A C01Y C021 C025 -1.6(7) . . . . ?
C02A C01Y C029 N00B -178.2(4) . . . . ?
C02I C02T C02U C02Q 0.1(9) . . . . ?
C02Q C024 C026 N008 -86.9(6) . . . . ?
C02Q C024 C027 C02I -4.4(9) . . . . ?
C10 C01C C01D C00K -171.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_sm37
_database_code_depnum_ccdc_archive 'CCDC 2201570'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H92 O8'
_chemical_formula_sum            'C74 H92 O8'
_chemical_formula_weight         1109.47
_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                   23.3701(19)
_cell_length_b                   13.8905(11)
_cell_length_c                   21.460(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.992(3)
_cell_angle_gamma                90
_cell_volume                     6413.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0933 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.9512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         1.792
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10503
_reflns_number_total             13122
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         13122
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.048
_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)+(0.0860P)²+6.8088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.1950
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O004-C1 \\sim O004-C027
 with sigma of 0.005
 C2-C1 \\sim C029-C027
 with sigma of 0.01
 C3-C2 \\sim C02A-C029
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C01L \\sim C021: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.003 within 2A
C023 \\sim C024: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C012 \\sim C01V: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C028 \\sim C021: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Others
 Fixed Sof: C027(0.6) H02L(0.6) H02M(0.6) C029(0.6) H02Q(0.6) H02R(0.6)
 C02A(0.6) H02S(0.6) H02T(0.6) H02U(0.6) C1(0.4) H1A(0.4) H1B(0.4) C2(0.4)
 H2A(0.4) H2B(0.4) C3(0.4) H3A(0.4) H3B(0.4) H3C(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00U(H00C,H00E), C00W(H00F,H00G), C00Y(H00H,H00I), C013(H01A,
 H01B), C015(H01C,H01D), C016(H01E,H01F), C01G(H01I,H01J), C01J(H01O,H01P),
 C01L(H01T,H01U), C01M(H01V,H01W), C021(H02D,H02E), C027(H02L,H02M), C029(H02Q,
 H02R), C1(H1A,H1B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00L(H00L), C00M(H00M), C00N(H00N), C00Q(H00Q), C00T(H00T),
 C00V(H00V), C00X(H00X), C01D(H01G), C01E(H01H), C01I(H01N), C01Q(H1), C01R(H2),
  C01S(H3), C01T(H4), C01Y(H9), C01Z(H10), C023(H023), C024(H024), C026(H026)
5.c Idealised Me refined as rotating group:
 C01H(H01K,H01L,H01M), C01K(H01Q,H01R,H01S), C01N(H01X,H01Y,H), C01O(H01Z,HA,
 HB), C01P(H01,HC,HD), C01U(H5,HE,HF), C01V(H6,HG,HH), C01W(H7,HI,HJ), C01X(H8,
 HK,HL), C020(H02A,H02B,H02C), C022(H02F,H02G,H02H), C025(H02I,H02J,H02K),
 C028(H02N,H02O,H02P), C02A(H02S,H02T,H02U), C3(H3A,H3B,H3C)
;
_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
O001 O 0.71179(7) 0.80362(11) 0.39812(7) 0.0284(3) Uani 1 1 d . . . . .
O002 O 0.67888(7) 0.83652(11) 0.52414(8) 0.0300(3) Uani 1 1 d . . . . .
O003 O 0.69591(7) 0.59370(11) 0.47045(8) 0.0318(4) Uani 1 1 d . . . . .
O004 O 0.63553(7) 0.63954(12) 0.57720(8) 0.0328(4) Uani 1 1 d D . . . .
O005 O 0.53612(9) 0.55347(14) 0.10005(10) 0.0443(4) Uani 1 1 d . . . . .
O006 O 0.60239(9) 0.49813(15) 0.21427(10) 0.0457(5) Uani 1 1 d . . . . .
O007 O 0.49144(10) 0.64675(15) 0.37379(10) 0.0531(5) Uani 1 1 d . . . . .
O008 O 0.38955(11) 0.59449(16) 0.28837(13) 0.0685(7) Uani 1 1 d . . . . .
C009 C 0.77276(10) 0.80535(16) 0.44524(10) 0.0254(4) Uani 1 1 d . . . . .
C00A C 0.79506(11) 0.88708(16) 0.48544(11) 0.0266(5) Uani 1 1 d . . . . .
C00B C 0.89797(11) 0.81407(16) 0.53629(11) 0.0282(5) Uani 1 1 d . . . . .
C00C C 0.74896(11) 0.97071(16) 0.55660(11) 0.0288(5) Uani 1 1 d . . . . .
C00D C 0.77551(10) 0.72355(16) 0.71757(11) 0.0275(5) Uani 1 1 d . . . . .
H00D H 0.789678 0.779408 0.744833 0.033 Uiso 1 1 calc R U . . .
C00E C 0.73451(10) 0.56251(16) 0.63576(11) 0.0275(5) Uani 1 1 d . . . . .
C00F C 0.71237(11) 0.90353(16) 0.57207(11) 0.0286(5) Uani 1 1 d . . . . .
C00G C 0.81140(11) 0.72580(16) 0.45309(10) 0.0272(5) Uani 1 1 d . . . . .
C00H C 0.74937(11) 0.53867(16) 0.49398(11) 0.0290(5) Uani 1 1 d . . . . .
C00I C 0.81478(10) 0.64464(17) 0.73017(11) 0.0287(5) Uani 1 1 d . . . . .
C00J C 0.71621(10) 0.72412(17) 0.66662(11) 0.0277(5) Uani 1 1 d . . . . .
C00K C 0.79388(11) 0.55176(16) 0.46686(11) 0.0294(5) Uani 1 1 d . . . . .
C00L C 0.79321(10) 0.56527(17) 0.68798(11) 0.0293(5) Uani 1 1 d . . . . .
H00L H 0.819568 0.510764 0.695057 0.035 Uiso 1 1 calc R U . . .
C00M C 0.87316(11) 0.73214(16) 0.49826(11) 0.0288(5) Uani 1 1 d . . . . .
H00M H 0.899476 0.678050 0.503294 0.035 Uiso 1 1 calc R U . . .
C00N C 0.78643(11) 1.03153(16) 0.60721(11) 0.0309(5) Uani 1 1 d . . . . .
H00N H 0.811018 1.078091 0.596589 0.037 Uiso 1 1 calc R U . . .
C00O C 0.71243(11) 0.89744(17) 0.63696(11) 0.0300(5) Uani 1 1 d . . . . .
C00P C 0.69521(10) 0.64178(17) 0.62713(11) 0.0271(5) Uani 1 1 d . . . . .
C00Q C 0.85726(11) 0.89041(16) 0.52938(11) 0.0288(5) Uani 1 1 d . . . . .
H00Q H 0.872570 0.946819 0.555668 0.035 Uiso 1 1 calc R U . . .
C00R C 0.75942(11) 0.47573(16) 0.54845(11) 0.0292(5) Uani 1 1 d . . . . .
C00S C 0.75281(11) 0.96941(17) 0.48742(11) 0.0301(5) Uani 1 1 d . . . . .
H00A H 0.769682 1.031366 0.479290 0.036 Uiso 1 1 calc R U . . .
H00B H 0.710827 0.960462 0.451583 0.036 Uiso 1 1 calc R U . . .
C00T C 0.81366(11) 0.42161(16) 0.57163(11) 0.0319(5) Uani 1 1 d . . . . .
H00T H 0.820229 0.377030 0.607346 0.038 Uiso 1 1 calc R U . . .
C00U C 0.78747(12) 0.63162(16) 0.41622(11) 0.0308(5) Uani 1 1 d . . . . .
H00C H 0.811415 0.614830 0.388547 0.037 Uiso 1 1 calc R U . . .
H00E H 0.743257 0.638834 0.385491 0.037 Uiso 1 1 calc R U . . .
C00V C 0.75079(11) 0.96021(17) 0.68649(12) 0.0327(5) Uani 1 1 d . . . . .
H00V H 0.750561 0.957387 0.730618 0.039 Uiso 1 1 calc R U . . .
C00W C 0.71722(11) 0.47748(17) 0.58707(12) 0.0313(5) Uani 1 1 d . . . . .
H00F H 0.721716 0.416704 0.612651 0.038 Uiso 1 1 calc R U . . .
H00G H 0.673363 0.483361 0.554968 0.038 Uiso 1 1 calc R U . . .
C00X C 0.84788(11) 0.49582(17) 0.49243(11) 0.0319(5) Uani 1 1 d . . . . .
H00X H 0.878138 0.503087 0.473407 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.67820(11) 0.81625(17) 0.65439(12) 0.0313(5) Uani 1 1 d . . . . .
H00H H 0.637334 0.806388 0.616785 0.038 Uiso 1 1 calc R U . . .
H00I H 0.670909 0.833045 0.695513 0.038 Uiso 1 1 calc R U . . .
C00Z C 0.85892(12) 0.42998(17) 0.54466(11) 0.0325(5) Uani 1 1 d . . . . .
C010 C 0.78928(11) 1.02664(17) 0.67365(12) 0.0323(5) Uani 1 1 d . . . . .
C011 C 0.83563(13) 1.09040(18) 0.72901(12) 0.0389(6) Uani 1 1 d . . . . .
C012 C 0.88030(11) 0.64532(19) 0.78648(13) 0.0379(6) Uani 1 1 d . U . . .
C013 C 0.58342(11) 0.78381(19) 0.44045(12) 0.0360(5) Uani 1 1 d . . . . .
H01A H 0.581503 0.729671 0.469577 0.043 Uiso 1 1 calc R U . . .
H01B H 0.606479 0.761805 0.412965 0.043 Uiso 1 1 calc R U . . .
C014 C 0.96686(11) 0.82190(18) 0.58301(12) 0.0339(5) Uani 1 1 d . . . . .
C015 C 0.64141(11) 0.54228(18) 0.42764(12) 0.0359(5) Uani 1 1 d . . . . .
H01C H 0.604467 0.569107 0.433271 0.043 Uiso 1 1 calc R U . . .
H01D H 0.645311 0.473741 0.441339 0.043 Uiso 1 1 calc R U . . .
C016 C 0.61691(11) 0.86721(18) 0.48390(12) 0.0347(5) Uani 1 1 d . . . . .
H01E H 0.617786 0.922518 0.455187 0.042 Uiso 1 1 calc R U . . .
H01F H 0.595443 0.887435 0.513413 0.042 Uiso 1 1 calc R U . . .
C017 C 0.92030(12) 0.37367(18) 0.57637(13) 0.0383(6) Uani 1 1 d . . . . .
C018 C 0.47594(12) 0.7324(2) 0.35765(13) 0.0428(6) Uani 1 1 d . . . . .
C019 C 0.43612(12) 0.62078(19) 0.07089(13) 0.0393(6) Uani 1 1 d . . . . .
C01A C 0.49430(12) 0.57944(19) 0.12131(13) 0.0395(6) Uani 1 1 d . . . . .
C01B C 0.31531(12) 0.7042(2) 0.21631(14) 0.0446(7) Uani 1 1 d . . . . .
C01C C 0.55833(12) 0.5241(2) 0.23398(13) 0.0420(6) Uani 1 1 d . . . . .
C01D C 0.50408(12) 0.5655(2) 0.18990(13) 0.0426(6) Uani 1 1 d . . . . .
H01G H 0.473087 0.584668 0.205696 0.051 Uiso 1 1 calc R U . . .
C01E C 0.41729(13) 0.7560(2) 0.30445(13) 0.0432(6) Uani 1 1 d . . . . .
H01H H 0.407419 0.821454 0.292213 0.052 Uiso 1 1 calc R U . . .
C01F C 0.37636(13) 0.6874(2) 0.27187(14) 0.0451(6) Uani 1 1 d . . . . .
C01G C 0.63259(12) 0.5495(2) 0.35405(13) 0.0411(6) Uani 1 1 d . . . . .
H01I H 0.667407 0.516350 0.347651 0.049 Uiso 1 1 calc R U . . .
H01J H 0.633503 0.618074 0.341929 0.049 Uiso 1 1 calc R U . . .
C01H C 0.81380(15) 1.19524(19) 0.71707(14) 0.0464(7) Uani 1 1 d . . . . .
H01K H 0.809112 1.214994 0.671487 0.070 Uiso 1 1 calc R U . . .
H01L H 0.844557 1.236569 0.750621 0.070 Uiso 1 1 calc R U . . .
H01M H 0.773757 1.201258 0.721452 0.070 Uiso 1 1 calc R U . . .
C01I C 0.42417(14) 0.6095(2) 0.00226(14) 0.0477(7) Uani 1 1 d . . . . .
H01N H 0.452639 0.575254 -0.011174 0.057 Uiso 1 1 calc R U . . .
C01J C 0.51798(12) 0.8131(2) 0.39406(14) 0.0436(6) Uani 1 1 d . . . . .
H01O H 0.498772 0.847752 0.421321 0.052 Uiso 1 1 calc R U . . .
H01P H 0.520802 0.858942 0.360028 0.052 Uiso 1 1 calc R U . . .
C01K C 0.90020(13) 1.0816(2) 0.72663(14) 0.0481(7) Uani 1 1 d . . . . .
H01Q H 0.913393 1.014050 0.732816 0.072 Uiso 1 1 calc R U . . .
H01R H 0.930024 1.120593 0.762854 0.072 Uiso 1 1 calc R U . . .
H01S H 0.898434 1.104444 0.682718 0.072 Uiso 1 1 calc R U . . .
C01L C 0.70430(15) 0.8518(2) 0.33657(13) 0.0533(6) Uani 1 1 d . U . . .
H01T H 0.715531 0.807913 0.306775 0.064 Uiso 1 1 calc R U . . .
H01U H 0.731939 0.908689 0.346471 0.064 Uiso 1 1 calc R U . . .
C01M C 0.57104(12) 0.5046(2) 0.30689(13) 0.0456(7) Uani 1 1 d . . . . .
H01V H 0.572516 0.434146 0.314488 0.055 Uiso 1 1 calc R U . . .
H01W H 0.536731 0.531102 0.317790 0.055 Uiso 1 1 calc R U . . .
C01N C 0.99590(13) 0.7236(2) 0.60695(15) 0.0486(7) Uani 1 1 d . . . . .
H01X H 0.971601 0.689043 0.628092 0.073 Uiso 1 1 calc R U . . .
H01Y H 1.038638 0.731885 0.639999 0.073 Uiso 1 1 calc R U . . .
H H 0.996163 0.686650 0.568168 0.073 Uiso 1 1 calc R U . . .
C01O C 1.00114(13) 0.8710(2) 0.54432(16) 0.0539(8) Uani 1 1 d . . . . .
H01Z H 0.996312 0.832813 0.504163 0.081 Uiso 1 1 calc R U . . .
HA H 1.045369 0.876259 0.573522 0.081 Uiso 1 1 calc R U . . .
HB H 0.983826 0.935421 0.530369 0.081 Uiso 1 1 calc R U . . .
C01P C 0.84185(16) 1.0587(2) 0.79983(13) 0.0547(8) Uani 1 1 d . . . . .
H01 H 0.801655 1.065731 0.803740 0.082 Uiso 1 1 calc R U . . .
HC H 0.872881 1.098959 0.833983 0.082 Uiso 1 1 calc R U . . .
HD H 0.854979 0.991201 0.807026 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.39364(13) 0.6697(2) 0.08954(15) 0.0521(7) Uani 1 1 d . . . . .
H1 H 0.400909 0.676233 0.136086 0.062 Uiso 1 1 calc R U . . .
C01R C 0.30105(14) 0.7902(3) 0.18195(16) 0.0553(8) Uani 1 1 d . . . . .
H2 H 0.330880 0.840620 0.194827 0.066 Uiso 1 1 calc R U . . .
C01S C 0.37075(15) 0.6485(2) -0.04617(15) 0.0551(8) Uani 1 1 d . . . . .
H3 H 0.362484 0.640489 -0.092866 0.066 Uiso 1 1 calc R U . . .
C01T C 0.32950(15) 0.6987(2) -0.02683(17) 0.0580(8) Uani 1 1 d . . . . .
H4 H 0.293315 0.726371 -0.060223 0.070 Uiso 1 1 calc R U . . .
C01U C 0.97562(15) 0.8805(3) 0.64688(16) 0.0656(10) Uani 1 1 d . . . . .
H5 H 0.962532 0.947191 0.634147 0.098 Uiso 1 1 calc R U . . .
HE H 1.019517 0.879428 0.677719 0.098 Uiso 1 1 calc R U . . .
HF H 0.950375 0.852318 0.669491 0.098 Uiso 1 1 calc R U . . .
C01V C 0.89416(14) 0.7375(3) 0.82799(16) 0.0569(8) Uani 1 1 d . U . . .
H6 H 0.862482 0.747136 0.846725 0.085 Uiso 1 1 calc R U . . .
HG H 0.893751 0.792177 0.798965 0.085 Uiso 1 1 calc R U . . .
HH H 0.935188 0.732552 0.865025 0.085 Uiso 1 1 calc R U . . .
C01W C 0.96015(17) 0.3851(3) 0.53563(19) 0.0685(10) Uani 1 1 d . . . . .
H7 H 0.936440 0.364946 0.488791 0.103 Uiso 1 1 calc R U . . .
HI H 0.997434 0.344992 0.555422 0.103 Uiso 1 1 calc R U . . .
HJ H 0.972381 0.452680 0.536296 0.103 Uiso 1 1 calc R U . . .
C01X C 0.90757(17) 0.2670(2) 0.58067(19) 0.0611(9) Uani 1 1 d . . . . .
H8 H 0.882317 0.258230 0.607507 0.092 Uiso 1 1 calc R U . . .
HK H 0.947050 0.232584 0.602268 0.092 Uiso 1 1 calc R U . . .
HL H 0.885140 0.241410 0.534990 0.092 Uiso 1 1 calc R U . . .
C01Y C 0.34061(15) 0.7090(3) 0.04073(17) 0.0631(9) Uani 1 1 d . . . . .
H9 H 0.311886 0.743145 0.053866 0.076 Uiso 1 1 calc R U . . .
C01Z C 0.27131(15) 0.6313(3) 0.19826(19) 0.0635(9) Uani 1 1 d . . . . .
H10 H 0.279737 0.571499 0.221529 0.076 Uiso 1 1 calc R U . . .
C020 C 0.88371(16) 0.5638(3) 0.83810(16) 0.0628(9) Uani 1 1 d . . . . .
H02A H 0.925125 0.563375 0.874734 0.094 Uiso 1 1 calc R U . . .
H02B H 0.875814 0.501398 0.814926 0.094 Uiso 1 1 calc R U . . .
H02C H 0.852331 0.575469 0.856977 0.094 Uiso 1 1 calc R U . . .
C021 C 0.63442(16) 0.8842(3) 0.30027(15) 0.0592(6) Uani 1 1 d . U . . .
H02D H 0.621680 0.917818 0.333453 0.071 Uiso 1 1 calc R U . . .
H02E H 0.631029 0.930556 0.263967 0.071 Uiso 1 1 calc R U . . .
C022 C 0.92779(14) 0.6281(3) 0.75756(18) 0.0689(11) Uani 1 1 d . . . . .
H02F H 0.926686 0.680887 0.726799 0.103 Uiso 1 1 calc R U . . .
H02G H 0.918877 0.567178 0.732573 0.103 Uiso 1 1 calc R U . . .
H02H H 0.969104 0.624970 0.794266 0.103 Uiso 1 1 calc R U . . .
C023 C 0.21293(16) 0.6486(3) 0.1437(2) 0.0737(11) Uani 1 1 d . U . . .
H023 H 0.182040 0.599770 0.130317 0.088 Uiso 1 1 calc R U . . .
C024 C 0.20139(17) 0.7343(3) 0.11102(18) 0.0724(10) Uani 1 1 d . U . . .
H024 H 0.162428 0.744876 0.074764 0.087 Uiso 1 1 calc R U . . .
C025 C 0.95525(16) 0.4103(3) 0.64836(17) 0.0716(11) Uani 1 1 d . . . . .
H02I H 0.962930 0.479504 0.647254 0.107 Uiso 1 1 calc R U . . .
H02J H 0.995005 0.376290 0.668894 0.107 Uiso 1 1 calc R U . . .
H02K H 0.930287 0.398601 0.675177 0.107 Uiso 1 1 calc R U . . .
C026 C 0.24458(16) 0.8050(3) 0.12928(17) 0.0691(10) Uani 1 1 d . . . . .
H026 H 0.235992 0.864689 0.105849 0.083 Uiso 1 1 calc R U . . .
C027 C 0.58738(16) 0.6201(3) 0.5999(2) 0.0309(8) Uani 0.6 1 d D . P A 1
H02L H 0.595081 0.655892 0.642326 0.037 Uiso 0.6 1 calc R U P A 1
H02M H 0.586633 0.550493 0.609412 0.037 Uiso 0.6 1 calc R U P A 1
C028 C 0.59063(16) 0.8019(3) 0.27006(16) 0.0599(8) Uani 1 1 d . U . . .
H02N H 0.549205 0.827114 0.242737 0.090 Uiso 1 1 calc R U . . .
H02O H 0.588338 0.761363 0.306400 0.090 Uiso 1 1 calc R U . . .
H02P H 0.605765 0.763459 0.241330 0.090 Uiso 1 1 calc R U . . .
C029 C 0.52727(18) 0.6493(3) 0.5478(2) 0.0352(9) Uani 0.6 1 d D . P A 1
H02Q H 0.521845 0.619601 0.503932 0.042 Uiso 0.6 1 calc R U P A 1
H02R H 0.526124 0.720105 0.542316 0.042 Uiso 0.6 1 calc R U P A 1
C02A C 0.4744(2) 0.6169(4) 0.5688(3) 0.0511(13) Uani 0.6 1 d D . P A 1
H02S H 0.434501 0.638981 0.535097 0.077 Uiso 0.6 1 calc R U P A 1
H02T H 0.480771 0.644615 0.613054 0.077 Uiso 0.6 1 calc R U P A 1
H02U H 0.474261 0.546504 0.571741 0.077 Uiso 0.6 1 calc R U P A 1
C1 C 0.5969(3) 0.5758(5) 0.5997(3) 0.0334(16) Uiso 0.4 1 d D . P A 2
H1A H 0.600505 0.596551 0.645278 0.040 Uiso 0.4 1 calc R U P A 2
H1B H 0.613335 0.509401 0.603839 0.040 Uiso 0.4 1 calc R U P A 2
C2 C 0.5294(3) 0.5748(5) 0.5533(4) 0.0457(16) Uiso 0.4 1 d D . P A 2
H2A H 0.525484 0.562604 0.506340 0.055 Uiso 0.4 1 calc R U P A 2
H2B H 0.507985 0.522107 0.566587 0.055 Uiso 0.4 1 calc R U P A 2
C3 C 0.4999(4) 0.6672(6) 0.5562(4) 0.0496(19) Uiso 0.4 1 d D . P A 2
H3A H 0.457828 0.668894 0.520721 0.074 Uiso 0.4 1 calc R U P A 2
H3B H 0.524482 0.720041 0.549183 0.074 Uiso 0.4 1 calc R U P A 2
H3C H 0.497530 0.674216 0.600576 0.074 Uiso 0.4 1 calc R U P A 2
H005 H 0.575(2) 0.520(3) 0.148(2) 0.112(15) Uiso 1 1 d . . . . .
H007 H 0.446(2) 0.603(4) 0.340(3) 0.127(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C009 1.388(3) . ?
O001 C01L 1.429(3) . ?
O002 C00F 1.381(3) . ?
O002 C016 1.431(3) . ?
O003 C00H 1.381(3) . ?
O003 C015 1.436(3) . ?
O004 C00P 1.388(3) . ?
O004 C027 1.416(4) . ?
O004 C1 1.475(5) . ?
O005 C01A 1.281(3) . ?
O005 H005 1.18(5) . ?
O006 C01C 1.308(3) . ?
O006 H005 1.34(5) . ?
O007 C018 1.253(3) . ?
O007 H007 1.19(5) . ?
O008 C01F 1.342(4) . ?
O008 H007 1.36(5) . ?
C009 C00A 1.398(3) . ?
C009 C00G 1.395(3) . ?
C00A C00Q 1.391(3) . ?
C00A C00S 1.522(3) . ?
C00B C00M 1.388(3) . ?
C00B C00Q 1.393(3) . ?
C00B C014 1.532(3) . ?
C00C C00F 1.391(3) . ?
C00C C00N 1.385(3) . ?
C00C C00S 1.522(3) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.387(3) . ?
C00D C00J 1.390(3) . ?
C00E C00L 1.392(3) . ?
C00E C00P 1.399(3) . ?
C00E C00W 1.523(3) . ?
C00F C00O 1.395(3) . ?
C00G C00M 1.392(3) . ?
C00G C00U 1.518(3) . ?
C00H C00K 1.388(3) . ?
C00H C00R 1.404(3) . ?
C00I C00L 1.390(3) . ?
C00I C012 1.536(3) . ?
C00J C00P 1.394(3) . ?
C00J C00Y 1.521(3) . ?
C00K C00U 1.519(3) . ?
C00K C00X 1.399(3) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C010 1.403(3) . ?
C00O C00V 1.396(3) . ?
C00O C00Y 1.512(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00T 1.388(3) . ?
C00R C00W 1.516(3) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.395(3) . ?
C00U H00C 0.9900 . ?
C00U H00E 0.9900 . ?
C00V H00V 0.9500 . ?
C00V C010 1.389(4) . ?
C00W H00F 0.9900 . ?
C00W H00G 0.9900 . ?
C00X H00X 0.9500 . ?
C00X C00Z 1.391(3) . ?
C00Y H00H 0.9900 . ?
C00Y H00I 0.9900 . ?
C00Z C017 1.539(3) . ?
C010 C011 1.537(3) . ?
C011 C01H 1.531(4) . ?
C011 C01K 1.535(4) . ?
C011 C01P 1.534(4) . ?
C012 C01V 1.521(4) . ?
C012 C020 1.565(4) . ?
C012 C022 1.487(4) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C016 1.501(3) . ?
C013 C01J 1.519(3) . ?
C014 C01N 1.522(4) . ?
C014 C01O 1.522(4) . ?
C014 C01U 1.538(4) . ?
C015 H01C 0.9900 . ?
C015 H01D 0.9900 . ?
C015 C01G 1.514(4) . ?
C016 H01E 0.9900 . ?
C016 H01F 0.9900 . ?
C017 C01W 1.514(4) . ?
C017 C01X 1.521(4) . ?
C017 C025 1.525(4) . ?
C018 C01E 1.437(4) . ?
C018 C01J 1.494(4) . ?
C019 C01A 1.483(4) . ?
C019 C01I 1.396(4) . ?
C019 C01Q 1.385(4) . ?
C01A C01D 1.412(4) . ?
C01B C01F 1.478(4) . ?
C01B C01R 1.374(4) . ?
C01B C01Z 1.386(4) . ?
C01C C01D 1.377(4) . ?
C01C C01M 1.499(4) . ?
C01D H01G 0.9500 . ?
C01E H01H 0.9500 . ?
C01E C01F 1.337(4) . ?
C01G H01I 0.9900 . ?
C01G H01J 0.9900 . ?
C01G C01M 1.531(4) . ?
C01H H01K 0.9800 . ?
C01H H01L 0.9800 . ?
C01H H01M 0.9800 . ?
C01I H01N 0.9500 . ?
C01I C01S 1.385(4) . ?
C01J H01O 0.9900 . ?
C01J H01P 0.9900 . ?
C01K H01Q 0.9800 . ?
C01K H01R 0.9800 . ?
C01K H01S 0.9800 . ?
C01L H01T 0.9900 . ?
C01L H01U 0.9900 . ?
C01L C021 1.576(5) . ?
C01M H01V 0.9900 . ?
C01M H01W 0.9900 . ?
C01N H01X 0.9800 . ?
C01N H01Y 0.9800 . ?
C01N H 0.9800 . ?
C01O H01Z 0.9800 . ?
C01O HA 0.9800 . ?
C01O HB 0.9800 . ?
C01P H01 0.9800 . ?
C01P HC 0.9800 . ?
C01P HD 0.9800 . ?
C01Q H1 0.9500 . ?
C01Q C01Y 1.385(4) . ?
C01R H2 0.9500 . ?
C01R C026 1.377(4) . ?
C01S H3 0.9500 . ?
C01S C01T 1.379(5) . ?
C01T H4 0.9500 . ?
C01T C01Y 1.377(5) . ?
C01U H5 0.9800 . ?
C01U HE 0.9800 . ?
C01U HF 0.9800 . ?
C01V H6 0.9800 . ?
C01V HG 0.9800 . ?
C01V HH 0.9800 . ?
C01W H7 0.9800 . ?
C01W HI 0.9800 . ?
C01W HJ 0.9800 . ?
C01X H8 0.9800 . ?
C01X HK 0.9800 . ?
C01X HL 0.9800 . ?
C01Y H9 0.9500 . ?
C01Z H10 0.9500 . ?
C01Z C023 1.429(5) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 H02D 0.9900 . ?
C021 H02E 0.9900 . ?
C021 C028 1.502(5) . ?
C022 H02F 0.9800 . ?
C022 H02G 0.9800 . ?
C022 H02H 0.9800 . ?
C023 H023 0.9500 . ?
C023 C024 1.354(6) . ?
C024 H024 0.9500 . ?
C024 C026 1.352(6) . ?
C025 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C025 H02K 0.9800 . ?
C026 H026 0.9500 . ?
C027 H02L 0.9900 . ?
C027 H02M 0.9900 . ?
C027 C029 1.470(5) . ?
C028 H02N 0.9800 . ?
C028 H02O 0.9800 . ?
C028 H02P 0.9800 . ?
C029 H02Q 0.9900 . ?
C029 H02R 0.9900 . ?
C029 C02A 1.539(5) . ?
C02A H02S 0.9800 . ?
C02A H02T 0.9800 . ?
C02A H02U 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.500(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.470(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
C009 O001 C01L 112.68(18) . . ?
C00F O002 C016 113.21(17) . . ?
C00H O003 C015 114.09(17) . . ?
C00P O004 C027 115.6(2) . . ?
C00P O004 C1 108.7(3) . . ?
C01A O005 H005 103(2) . . ?
C01C O006 H005 100(2) . . ?
C018 O007 H007 103(2) . . ?
C01F O008 H007 101(2) . . ?
O001 C009 C00A 119.52(19) . . ?
O001 C009 C00G 120.4(2) . . ?
C00G C009 C00A 120.1(2) . . ?
C009 C00A C00S 122.5(2) . . ?
C00Q C00A C009 119.0(2) . . ?
C00Q C00A C00S 118.3(2) . . ?
C00M C00B C00Q 116.8(2) . . ?
C00M C00B C014 122.3(2) . . ?
C00Q C00B C014 121.0(2) . . ?
C00F C00C C00S 120.1(2) . . ?
C00N C00C C00F 118.8(2) . . ?
C00N C00C C00S 120.8(2) . . ?
C00I C00D H00D 118.7 . . ?
C00I C00D C00J 122.6(2) . . ?
C00J C00D H00D 118.7 . . ?
C00L C00E C00P 118.3(2) . . ?
C00L C00E C00W 119.2(2) . . ?
C00P C00E C00W 122.3(2) . . ?
O002 C00F C00C 119.79(19) . . ?
O002 C00F C00O 118.8(2) . . ?
C00C C00F C00O 121.2(2) . . ?
C009 C00G C00U 122.0(2) . . ?
C00M C00G C009 118.7(2) . . ?
C00M C00G C00U 119.2(2) . . ?
O003 C00H C00K 119.6(2) . . ?
O003 C00H C00R 118.8(2) . . ?
C00K C00H C00R 121.4(2) . . ?
C00D C00I C00L 117.1(2) . . ?
C00D C00I C012 121.9(2) . . ?
C00L C00I C012 120.9(2) . . ?
C00D C00J C00P 118.7(2) . . ?
C00D C00J C00Y 118.4(2) . . ?
C00P C00J C00Y 122.8(2) . . ?
C00H C00K C00U 121.0(2) . . ?
C00H C00K C00X 118.1(2) . . ?
C00X C00K C00U 120.5(2) . . ?
C00E C00L H00L 118.7 . . ?
C00I C00L C00E 122.6(2) . . ?
C00I C00L H00L 118.7 . . ?
C00B C00M C00G 122.9(2) . . ?
C00B C00M H00M 118.6 . . ?
C00G C00M H00M 118.6 . . ?
C00C C00N H00N 118.9 . . ?
C00C C00N C010 122.1(2) . . ?
C010 C00N H00N 118.9 . . ?
C00F C00O C00V 118.2(2) . . ?
C00F C00O C00Y 119.9(2) . . ?
C00V C00O C00Y 121.5(2) . . ?
O004 C00P C00E 119.6(2) . . ?
O004 C00P C00J 119.8(2) . . ?
C00J C00P C00E 120.6(2) . . ?
C00A C00Q C00B 122.4(2) . . ?
C00A C00Q H00Q 118.8 . . ?
C00B C00Q H00Q 118.8 . . ?
C00H C00R C00W 120.8(2) . . ?
C00T C00R C00H 117.9(2) . . ?
C00T C00R C00W 120.7(2) . . ?
C00A C00S H00A 109.9 . . ?
C00A C00S H00B 109.9 . . ?
C00C C00S C00A 108.79(17) . . ?
C00C C00S H00A 109.9 . . ?
C00C C00S H00B 109.9 . . ?
H00A C00S H00B 108.3 . . ?
C00R C00T H00T 118.6 . . ?
C00R C00T C00Z 122.7(2) . . ?
C00Z C00T H00T 118.6 . . ?
C00G C00U C00K 110.07(18) . . ?
C00G C00U H00C 109.6 . . ?
C00G C00U H00E 109.6 . . ?
C00K C00U H00C 109.6 . . ?
C00K C00U H00E 109.6 . . ?
H00C C00U H00E 108.2 . . ?
C00O C00V H00V 118.8 . . ?
C010 C00V C00O 122.5(2) . . ?
C010 C00V H00V 118.8 . . ?
C00E C00W H00F 109.8 . . ?
C00E C00W H00G 109.8 . . ?
C00R C00W C00E 109.42(18) . . ?
C00R C00W H00F 109.8 . . ?
C00R C00W H00G 109.8 . . ?
H00F C00W H00G 108.2 . . ?
C00K C00X H00X 118.8 . . ?
C00Z C00X C00K 122.5(2) . . ?
C00Z C00X H00X 118.8 . . ?
C00J C00Y H00H 109.7 . . ?
C00J C00Y H00I 109.7 . . ?
C00O C00Y C00J 109.92(18) . . ?
C00O C00Y H00H 109.7 . . ?
C00O C00Y H00I 109.7 . . ?
H00H C00Y H00I 108.2 . . ?
C00T C00Z C017 120.1(2) . . ?
C00X C00Z C00T 117.2(2) . . ?
C00X C00Z C017 122.6(2) . . ?
C00N C010 C011 119.8(2) . . ?
C00V C010 C00N 117.2(2) . . ?
C00V C010 C011 123.0(2) . . ?
C01H C011 C010 109.3(2) . . ?
C01H C011 C01K 109.8(2) . . ?
C01H C011 C01P 109.6(2) . . ?
C01K C011 C010 109.5(2) . . ?
C01P C011 C010 111.5(2) . . ?
C01P C011 C01K 107.2(2) . . ?
C00I C012 C020 108.2(2) . . ?
C01V C012 C00I 112.6(2) . . ?
C01V C012 C020 104.7(2) . . ?
C022 C012 C00I 110.4(2) . . ?
C022 C012 C01V 110.9(3) . . ?
C022 C012 C020 109.8(3) . . ?
H01A C013 H01B 108.1 . . ?
C016 C013 H01A 109.6 . . ?
C016 C013 H01B 109.6 . . ?
C016 C013 C01J 110.3(2) . . ?
C01J C013 H01A 109.6 . . ?
C01J C013 H01B 109.6 . . ?
C00B C014 C01U 111.2(2) . . ?
C01N C014 C00B 111.9(2) . . ?
C01N C014 C01U 106.7(2) . . ?
C01O C014 C00B 108.5(2) . . ?
C01O C014 C01N 109.0(2) . . ?
C01O C014 C01U 109.5(3) . . ?
O003 C015 H01C 109.4 . . ?
O003 C015 H01D 109.4 . . ?
O003 C015 C01G 111.1(2) . . ?
H01C C015 H01D 108.0 . . ?
C01G C015 H01C 109.4 . . ?
C01G C015 H01D 109.4 . . ?
O002 C016 C013 107.70(19) . . ?
O002 C016 H01E 110.2 . . ?
O002 C016 H01F 110.2 . . ?
C013 C016 H01E 110.2 . . ?
C013 C016 H01F 110.2 . . ?
H01E C016 H01F 108.5 . . ?
C01W C017 C00Z 111.6(2) . . ?
C01W C017 C01X 108.4(3) . . ?
C01W C017 C025 110.1(3) . . ?
C01X C017 C00Z 110.6(2) . . ?
C01X C017 C025 107.7(3) . . ?
C025 C017 C00Z 108.4(2) . . ?
O007 C018 C01E 121.2(3) . . ?
O007 C018 C01J 120.5(2) . . ?
C01E C018 C01J 118.2(2) . . ?
C01I C019 C01A 118.4(3) . . ?
C01Q C019 C01A 122.4(2) . . ?
C01Q C019 C01I 119.3(3) . . ?
O005 C01A C019 117.3(2) . . ?
O005 C01A C01D 119.8(2) . . ?
C01D C01A C019 122.9(2) . . ?
C01R C01B C01F 121.7(3) . . ?
C01R C01B C01Z 119.1(3) . . ?
C01Z C01B C01F 119.2(3) . . ?
O006 C01C C01D 121.5(2) . . ?
O006 C01C C01M 115.3(2) . . ?
C01D C01C C01M 123.1(2) . . ?
C01A C01D H01G 119.9 . . ?
C01C C01D C01A 120.3(2) . . ?
C01C C01D H01G 119.9 . . ?
C018 C01E H01H 119.4 . . ?
C01F C01E C018 121.3(3) . . ?
C01F C01E H01H 119.4 . . ?
O008 C01F C01B 114.5(3) . . ?
C01E C01F O008 120.2(3) . . ?
C01E C01F C01B 125.3(3) . . ?
C015 C01G H01I 109.2 . . ?
C015 C01G H01J 109.2 . . ?
C015 C01G C01M 111.9(2) . . ?
H01I C01G H01J 107.9 . . ?
C01M C01G H01I 109.2 . . ?
C01M C01G H01J 109.2 . . ?
C011 C01H H01K 109.5 . . ?
C011 C01H H01L 109.5 . . ?
C011 C01H H01M 109.5 . . ?
H01K C01H H01L 109.5 . . ?
H01K C01H H01M 109.5 . . ?
H01L C01H H01M 109.5 . . ?
C019 C01I H01N 120.1 . . ?
C01S C01I C019 119.9(3) . . ?
C01S C01I H01N 120.1 . . ?
C013 C01J H01O 108.4 . . ?
C013 C01J H01P 108.4 . . ?
C018 C01J C013 115.4(2) . . ?
C018 C01J H01O 108.4 . . ?
C018 C01J H01P 108.4 . . ?
H01O C01J H01P 107.5 . . ?
C011 C01K H01Q 109.5 . . ?
C011 C01K H01R 109.5 . . ?
C011 C01K H01S 109.5 . . ?
H01Q C01K H01R 109.5 . . ?
H01Q C01K H01S 109.5 . . ?
H01R C01K H01S 109.5 . . ?
O001 C01L H01T 110.0 . . ?
O001 C01L H01U 110.0 . . ?
O001 C01L C021 108.7(2) . . ?
H01T C01L H01U 108.3 . . ?
C021 C01L H01T 110.0 . . ?
C021 C01L H01U 110.0 . . ?
C01C C01M C01G 111.6(2) . . ?
C01C C01M H01V 109.3 . . ?
C01C C01M H01W 109.3 . . ?
C01G C01M H01V 109.3 . . ?
C01G C01M H01W 109.3 . . ?
H01V C01M H01W 108.0 . . ?
C014 C01N H01X 109.5 . . ?
C014 C01N H01Y 109.5 . . ?
C014 C01N H 109.5 . . ?
H01X C01N H01Y 109.5 . . ?
H01X C01N H 109.5 . . ?
H01Y C01N H 109.5 . . ?
C014 C01O H01Z 109.5 . . ?
C014 C01O HA 109.5 . . ?
C014 C01O HB 109.5 . . ?
H01Z C01O HA 109.5 . . ?
H01Z C01O HB 109.5 . . ?
HA C01O HB 109.5 . . ?
C011 C01P H01 109.5 . . ?
C011 C01P HC 109.5 . . ?
C011 C01P HD 109.5 . . ?
H01 C01P HC 109.5 . . ?
H01 C01P HD 109.5 . . ?
HC C01P HD 109.5 . . ?
C019 C01Q H1 119.8 . . ?
C019 C01Q C01Y 120.4(3) . . ?
C01Y C01Q H1 119.8 . . ?
C01B C01R H2 119.2 . . ?
C01B C01R C026 121.6(3) . . ?
C026 C01R H2 119.2 . . ?
C01I C01S H3 119.9 . . ?
C01T C01S C01I 120.2(3) . . ?
C01T C01S H3 119.9 . . ?
C01S C01T H4 119.9 . . ?
C01Y C01T C01S 120.2(3) . . ?
C01Y C01T H4 119.9 . . ?
C014 C01U H5 109.5 . . ?
C014 C01U HE 109.5 . . ?
C014 C01U HF 109.5 . . ?
H5 C01U HE 109.5 . . ?
H5 C01U HF 109.5 . . ?
HE C01U HF 109.5 . . ?
C012 C01V H6 109.5 . . ?
C012 C01V HG 109.5 . . ?
C012 C01V HH 109.5 . . ?
H6 C01V HG 109.5 . . ?
H6 C01V HH 109.5 . . ?
HG C01V HH 109.5 . . ?
C017 C01W H7 109.5 . . ?
C017 C01W HI 109.5 . . ?
C017 C01W HJ 109.5 . . ?
H7 C01W HI 109.5 . . ?
H7 C01W HJ 109.5 . . ?
HI C01W HJ 109.5 . . ?
C017 C01X H8 109.5 . . ?
C017 C01X HK 109.5 . . ?
C017 C01X HL 109.5 . . ?
H8 C01X HK 109.5 . . ?
H8 C01X HL 109.5 . . ?
HK C01X HL 109.5 . . ?
C01Q C01Y H9 120.0 . . ?
C01T C01Y C01Q 120.0(3) . . ?
C01T C01Y H9 120.0 . . ?
C01B C01Z H10 120.9 . . ?
C01B C01Z C023 118.2(4) . . ?
C023 C01Z H10 120.9 . . ?
C012 C020 H02A 109.5 . . ?
C012 C020 H02B 109.5 . . ?
C012 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C01L C021 H02D 108.9 . . ?
C01L C021 H02E 108.9 . . ?
H02D C021 H02E 107.7 . . ?
C028 C021 C01L 113.3(3) . . ?
C028 C021 H02D 108.9 . . ?
C028 C021 H02E 108.9 . . ?
C012 C022 H02F 109.5 . . ?
C012 C022 H02G 109.5 . . ?
C012 C022 H02H 109.5 . . ?
H02F C022 H02G 109.5 . . ?
H02F C022 H02H 109.5 . . ?
H02G C022 H02H 109.5 . . ?
C01Z C023 H023 119.8 . . ?
C024 C023 C01Z 120.4(4) . . ?
C024 C023 H023 119.8 . . ?
C023 C024 H024 119.6 . . ?
C026 C024 C023 120.9(3) . . ?
C026 C024 H024 119.6 . . ?
C017 C025 H02I 109.5 . . ?
C017 C025 H02J 109.5 . . ?
C017 C025 H02K 109.5 . . ?
H02I C025 H02J 109.5 . . ?
H02I C025 H02K 109.5 . . ?
H02J C025 H02K 109.5 . . ?
C01R C026 H026 120.1 . . ?
C024 C026 C01R 119.8(4) . . ?
C024 C026 H026 120.1 . . ?
O004 C027 H02L 109.7 . . ?
O004 C027 H02M 109.7 . . ?
O004 C027 C029 109.7(3) . . ?
H02L C027 H02M 108.2 . . ?
C029 C027 H02L 109.7 . . ?
C029 C027 H02M 109.7 . . ?
C021 C028 H02N 109.5 . . ?
C021 C028 H02O 109.5 . . ?
C021 C028 H02P 109.5 . . ?
H02N C028 H02O 109.5 . . ?
H02N C028 H02P 109.5 . . ?
H02O C028 H02P 109.5 . . ?
C027 C029 H02Q 109.8 . . ?
C027 C029 H02R 109.8 . . ?
C027 C029 C02A 109.6(3) . . ?
H02Q C029 H02R 108.2 . . ?
C02A C029 H02Q 109.8 . . ?
C02A C029 H02R 109.8 . . ?
C029 C02A H02S 109.5 . . ?
C029 C02A H02T 109.5 . . ?
C029 C02A H02U 109.5 . . ?
H02S C02A H02T 109.5 . . ?
H02S C02A H02U 109.5 . . ?
H02T C02A H02U 109.5 . . ?
O004 C1 H1A 108.8 . . ?
O004 C1 H1B 108.8 . . ?
O004 C1 C2 114.0(5) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.7(7) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C009 C00A C00Q -175.95(18) . . . . ?
O001 C009 C00A C00S 9.2(3) . . . . ?
O001 C009 C00G C00M 176.62(18) . . . . ?
O001 C009 C00G C00U -6.0(3) . . . . ?
O001 C01L C021 C028 -72.1(3) . . . . ?
O002 C00F C00O C00V 174.4(2) . . . . ?
O002 C00F C00O C00Y 2.3(3) . . . . ?
O003 C00H C00K C00U 5.5(3) . . . . ?
O003 C00H C00K C00X 179.14(19) . . . . ?
O003 C00H C00R C00T -179.53(19) . . . . ?
O003 C00H C00R C00W -8.2(3) . . . . ?
O003 C015 C01G C01M -173.8(2) . . . . ?
O004 C027 C029 C02A 173.1(4) . . . . ?
O004 C1 C2 C3 -69.8(8) . . . . ?
O005 C01A C01D C01C 0.0(4) . . . . ?
O006 C01C C01D C01A 1.1(4) . . . . ?
O006 C01C C01M C01G 54.6(3) . . . . ?
O007 C018 C01E C01F 2.2(4) . . . . ?
O007 C018 C01J C013 11.3(4) . . . . ?
C009 O001 C01L C021 -156.6(2) . . . . ?
C009 C00A C00Q C00B -1.8(3) . . . . ?
C009 C00A C00S C00C 111.2(2) . . . . ?
C009 C00G C00M C00B 0.5(3) . . . . ?
C009 C00G C00U C00K -117.0(2) . . . . ?
C00A C009 C00G C00M -4.1(3) . . . . ?
C00A C009 C00G C00U 173.24(19) . . . . ?
C00C C00F C00O C00V -0.6(3) . . . . ?
C00C C00F C00O C00Y -172.7(2) . . . . ?
C00C C00N C010 C00V -2.5(3) . . . . ?
C00C C00N C010 C011 175.1(2) . . . . ?
C00D C00I C00L C00E -1.1(3) . . . . ?
C00D C00I C012 C01V 3.8(3) . . . . ?
C00D C00I C012 C020 119.1(3) . . . . ?
C00D C00I C012 C022 -120.7(3) . . . . ?
C00D C00J C00P O004 178.16(19) . . . . ?
C00D C00J C00P C00E -4.1(3) . . . . ?
C00D C00J C00Y C00O 59.1(3) . . . . ?
C00F O002 C016 C013 -172.94(19) . . . . ?
C00F C00C C00N C010 0.9(3) . . . . ?
C00F C00C C00S C00A -76.4(3) . . . . ?
C00F C00O C00V C010 -1.1(3) . . . . ?
C00F C00O C00Y C00J 77.7(3) . . . . ?
C00G C009 C00A C00Q 4.8(3) . . . . ?
C00G C009 C00A C00S -170.02(19) . . . . ?
C00H O003 C015 C01G -90.4(2) . . . . ?
C00H C00K C00U C00G 83.0(3) . . . . ?
C00H C00K C00X C00Z -1.6(3) . . . . ?
C00H C00R C00T C00Z 2.3(3) . . . . ?
C00H C00R C00W C00E -78.0(3) . . . . ?
C00I C00D C00J C00P 0.7(3) . . . . ?
C00I C00D C00J C00Y -176.6(2) . . . . ?
C00J C00D C00I C00L 1.9(3) . . . . ?
C00J C00D C00I C012 179.7(2) . . . . ?
C00K C00H C00R C00T -4.3(3) . . . . ?
C00K C00H C00R C00W 167.0(2) . . . . ?
C00K C00X C00Z C00T -0.4(3) . . . . ?
C00K C00X C00Z C017 -175.5(2) . . . . ?
C00L C00E C00P O004 -177.47(19) . . . . ?
C00L C00E C00P C00J 4.8(3) . . . . ?
C00L C00E C00W C00R -63.4(3) . . . . ?
C00L C00I C012 C01V -178.4(2) . . . . ?
C00L C00I C012 C020 -63.2(3) . . . . ?
C00L C00I C012 C022 57.0(3) . . . . ?
C00M C00B C00Q C00A -1.7(3) . . . . ?
C00M C00B C014 C01N -25.6(3) . . . . ?
C00M C00B C014 C01O 94.7(3) . . . . ?
C00M C00B C014 C01U -144.9(3) . . . . ?
C00M C00G C00U C00K 60.4(3) . . . . ?
C00N C00C C00F O002 -174.26(19) . . . . ?
C00N C00C C00F C00O 0.7(3) . . . . ?
C00N C00C C00S C00A 96.8(2) . . . . ?
C00N C010 C011 C01H 71.4(3) . . . . ?
C00N C010 C011 C01K -48.8(3) . . . . ?
C00N C010 C011 C01P -167.3(2) . . . . ?
C00O C00V C010 C00N 2.6(3) . . . . ?
C00O C00V C010 C011 -174.8(2) . . . . ?
C00P O004 C027 C029 162.3(3) . . . . ?
C00P O004 C1 C2 174.2(5) . . . . ?
C00P C00E C00L C00I -2.1(3) . . . . ?
C00P C00E C00W C00R 111.8(2) . . . . ?
C00P C00J C00Y C00O -118.1(2) . . . . ?
C00Q C00A C00S C00C -63.7(3) . . . . ?
C00Q C00B C00M C00G 2.4(3) . . . . ?
C00Q C00B C014 C01N 155.3(2) . . . . ?
C00Q C00B C014 C01O -84.4(3) . . . . ?
C00Q C00B C014 C01U 36.1(3) . . . . ?
C00R C00H C00K C00U -169.7(2) . . . . ?
C00R C00H C00K C00X 4.0(3) . . . . ?
C00R C00T C00Z C00X 0.0(3) . . . . ?
C00R C00T C00Z C017 175.2(2) . . . . ?
C00S C00A C00Q C00B 173.2(2) . . . . ?
C00S C00C C00F O002 -0.9(3) . . . . ?
C00S C00C C00F C00O 174.1(2) . . . . ?
C00S C00C C00N C010 -172.4(2) . . . . ?
C00T C00R C00W C00E 93.1(2) . . . . ?
C00T C00Z C017 C01W 174.4(3) . . . . ?
C00T C00Z C017 C01X 53.7(3) . . . . ?
C00T C00Z C017 C025 -64.2(3) . . . . ?
C00U C00G C00M C00B -177.0(2) . . . . ?
C00U C00K C00X C00Z 172.1(2) . . . . ?
C00V C00O C00Y C00J -94.2(2) . . . . ?
C00V C010 C011 C01H -111.2(3) . . . . ?
C00V C010 C011 C01K 128.6(3) . . . . ?
C00V C010 C011 C01P 10.1(4) . . . . ?
C00W C00E C00L C00I 173.3(2) . . . . ?
C00W C00E C00P O004 7.3(3) . . . . ?
C00W C00E C00P C00J -170.5(2) . . . . ?
C00W C00R C00T C00Z -169.0(2) . . . . ?
C00X C00K C00U C00G -90.5(3) . . . . ?
C00X C00Z C017 C01W -10.6(4) . . . . ?
C00X C00Z C017 C01X -131.4(3) . . . . ?
C00X C00Z C017 C025 110.8(3) . . . . ?
C00Y C00J C00P O004 -4.7(3) . . . . ?
C00Y C00J C00P C00E 173.1(2) . . . . ?
C00Y C00O C00V C010 170.9(2) . . . . ?
C012 C00I C00L C00E -179.0(2) . . . . ?
C014 C00B C00M C00G -176.7(2) . . . . ?
C014 C00B C00Q C00A 177.4(2) . . . . ?
C015 O003 C00H C00K 105.9(2) . . . . ?
C015 O003 C00H C00R -78.8(2) . . . . ?
C015 C01G C01M C01C 172.0(2) . . . . ?
C016 O002 C00F C00C -92.3(2) . . . . ?
C016 O002 C00F C00O 92.6(2) . . . . ?
C016 C013 C01J C018 -169.0(2) . . . . ?
C018 C01E C01F O008 -0.1(4) . . . . ?
C018 C01E C01F C01B -179.5(3) . . . . ?
C019 C01A C01D C01C 178.1(3) . . . . ?
C019 C01I C01S C01T 0.4(4) . . . . ?
C019 C01Q C01Y C01T 0.8(5) . . . . ?
C01A C019 C01I C01S -179.0(2) . . . . ?
C01A C019 C01Q C01Y 178.5(3) . . . . ?
C01B C01R C026 C024 0.9(5) . . . . ?
C01B C01Z C023 C024 -0.1(5) . . . . ?
C01D C01C C01M C01G -126.0(3) . . . . ?
C01E C018 C01J C013 -169.4(2) . . . . ?
C01F C01B C01R C026 178.7(3) . . . . ?
C01F C01B C01Z C023 -179.1(3) . . . . ?
C01I C019 C01A O005 14.1(4) . . . . ?
C01I C019 C01A C01D -164.0(3) . . . . ?
C01I C019 C01Q C01Y -1.6(5) . . . . ?
C01I C01S C01T C01Y -1.2(5) . . . . ?
C01J C013 C016 O002 -177.5(2) . . . . ?
C01J C018 C01E C01F -177.0(3) . . . . ?
C01L O001 C009 C00A 81.5(3) . . . . ?
C01L O001 C009 C00G -99.2(3) . . . . ?
C01M C01C C01D C01A -178.2(3) . . . . ?
C01Q C019 C01A O005 -166.0(3) . . . . ?
C01Q C019 C01A C01D 15.9(4) . . . . ?
C01Q C019 C01I C01S 1.0(4) . . . . ?
C01R C01B C01F O008 -163.4(3) . . . . ?
C01R C01B C01F C01E 16.0(4) . . . . ?
C01R C01B C01Z C023 0.8(5) . . . . ?
C01S C01T C01Y C01Q 0.7(5) . . . . ?
C01Z C01B C01F O008 16.5(4) . . . . ?
C01Z C01B C01F C01E -164.2(3) . . . . ?
C01Z C01B C01R C026 -1.2(5) . . . . ?
C01Z C023 C024 C026 -0.1(6) . . . . ?
C023 C024 C026 C01R -0.2(6) . . . . ?
C027 O004 C00P C00E 101.7(3) . . . . ?
C027 O004 C00P C00J -80.5(3) . . . . ?
C1 O004 C00P C00E 74.6(4) . . . . ?
C1 O004 C00P C00J -107.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_li180
_database_code_depnum_ccdc_archive 'CCDC 2201566'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMN02_li180               
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: The hole is likely the result of absorption correction because the crystal was too small
;
_vrf_PLAT098_li180               
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -0.94 eA-3
RESPONSE: The hole is likely the result of absorption correction because the crystal was too small
;
# Added during the CSD deposition process: Monday 15 August 2022 04:57 PM
# end Validation Reply Form

_audit_creation_date             2022-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H80 O8'
_chemical_formula_sum            'C62 H80 O8'
_chemical_formula_weight         953.26
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7935(11)
_cell_length_b                   13.6631(12)
_cell_length_c                   18.6769(18)
_cell_angle_alpha                87.204(3)
_cell_angle_beta                 73.312(3)
_cell_angle_gamma                79.156(3)
_cell_volume                     2831.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0461 after correction.
The Ratio of minimum to maximum transmission is 0.9286.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68758
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7671
_reflns_number_total             10033
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10033
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.061
_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)+(0.0775P)²+3.2515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.1905
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C01D
 1.52 with sigma of 0.01
 C19-C18
 2.55 with sigma of 0.02
 C19-C17
 2.5 with sigma of 0.02
 C01Q-C01X
 2.5 with sigma of 0.02
 C01T-C01X
 2.55 with sigma of 0.02
 C17-C18
 2.55 with sigma of 0.02
 C19-C01B \\sim C01Q-C01B \\sim C18-C01B \\sim C01X-C01B \\sim C17-C01B \\sim
C01T-C01B
 with sigma of 0.003
 O1-C20 \\sim O009-C01D
 with sigma of 0.01
 C01N-C01C \\sim C5-C01C
 with sigma of 0.003
 C01K-C017 \\sim C9-C017
 with sigma of 0.003
 C01M-C01K \\sim C9-C6 \\sim C01U-C01K \\sim C9-C3 \\sim C9-C1 \\sim C01W-C01K
 with sigma of 0.01
 O005-C01I \\sim O005-C15
 with sigma of 0.003
 C13-C00S \\sim C01G-C00S \\sim C11-C00S \\sim C01P-C00S \\sim C16-C00S \\sim
C01E-C00S
 with sigma of 0.003
 C15-C14 \\sim C01L-C01I
 with sigma of 0.01
 C8-C12 \\sim C12-C10 \\sim C7-C12
 with sigma of 0.01
 O018-C00N \\sim O22-C4
 with sigma of 0.01
 O009-C00N \\sim O1-C4
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C01X) = Uanis(C17) = Uanis(C01T) = Uanis(C19) = Uanis(C01Q)
Uanis(C6) = Uanis(C01M)
Uanis(C01G) = Uanis(C13)
Uanis(C16) = Uanis(C01E)
Uanis(C7) = Uanis(C01S)
Uanis(C12) = Uanis(C019)
Uanis(C15) = Uanis(C01I)
Uanis(C01K) = Uanis(C01M) = Uanis(C01U) = Uanis(C01W) = Uanis(C1) = Uanis(C3) =
Uanis(C6) = Uanis(C9)
Uanis(C01D) = Uanis(C20) = Uanis(C21)
4. Rigid body (RIGU) restrains
 C015, C017
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O009(0.55) C00N(0.55) O018(0.55) C019(0.67) H01G(0.6) H01H(0.6)
 H01I(0.4) H01J(0.4) C01D(0.55) H01K(0.55) H01L(0.55) C01E(0.55) H01M(0.55)
 H01N(0.55) H01O(0.55) C01G(0.55) H01R(0.55) H01S(0.55) H01T(0.55) C01I(0.68)
 H01W(0.68) H01X(0.68) C01K(0.55) C01L(0.68) H01Z(0.68) H(0.68) HA(0.68)
 C01M(0.55) H01(0.55) HB(0.55) HC(0.55) C01N(0.55) H1(0.55) HD(0.55) C01O(0.55)
 H2(0.55) HE(0.55) C01P(0.55) H3(0.55) HF(0.55) HG(0.55) C01Q(0.7) H4(0.7)
 HH(0.7) HI(0.7) C01R(0.67) H5(0.67) HJ(0.67) HK(0.67) C01S(0.67) H6(0.67)
 HL(0.67) HM(0.67) C01T(0.7) H7(0.7) HN(0.7) HO(0.7) C01U(0.55) H8(0.55)
 HP(0.55) HQ(0.55) C01V(0.67) H9(0.67) HR(0.67) HS(0.67) C01W(0.55) H10(0.55)
 HT(0.55) HU(0.55) C01X(0.7) H11(0.7) HV(0.7) HW(0.7) C14(0.32) H14A(0.32)
 H14B(0.32) H14C(0.32) C15(0.32) H15A(0.32) H15B(0.32) O1(0.45) C2(0.45)
 H2A(0.45) H2B(0.45) C4(0.45) C5(0.45) H5A(0.45) H5B(0.45) C1(0.45) H1A(0.45)
 H1B(0.45) H1C(0.45) C3(0.45) H3A(0.45) H3B(0.45) H3C(0.45) C6(0.45) H6A(0.45)
 H6B(0.45) H6C(0.45) C9(0.45) C8(0.33) H8A(0.33) H8B(0.33) H8C(0.33) C10(0.33)
 H10A(0.33) H10B(0.33) H10C(0.33) C7(0.33) H7A(0.33) H7B(0.33) H7C(0.33)
 C12(0.33) C11(0.45) H11A(0.45) H11B(0.45) H11C(0.45) C13(0.45) H13A(0.45)
 H13B(0.45) H13C(0.45) C16(0.45) H16A(0.45) H16B(0.45) H16C(0.45) C18(0.3)
 H18A(0.3) H18B(0.3) H18C(0.3) C17(0.3) H17A(0.3) H17B(0.3) H17C(0.3) C19(0.3)
 H19A(0.3) H19B(0.3) H19C(0.3) O22(0.45) C20(0.45) H20A(0.45) H20B(0.45)
 C21(0.55) H21A(0.55) H21B(0.55) H21C(0.55) C22(0.45) H22A(0.45) H22B(0.45)
 H22C(0.45)
 Fixed X: C01D(0.23376) C20(0.24837)
 Fixed Y: C01D(0.131761) C20(0.12457)
 Fixed Z: C01D(0.457129) C20(0.46793)
6.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00Q(H00C,H00D), C00R(H00G,H00H), C00Y(H00I,H00J), C013(H01A,
 H01B), C014(H01C,H01D), C01A(H01E,H01F), C01C(H01G,H01H), C01C(H01I,H01J),
 C01D(H01K,H01L), C01F(H01P,H01Q), C01H(H01U,H01V), C01I(H01W,H01X), C01N(H1,
 HD), C01O(H2,HE), C15(H15A,H15B), C2(H2A,H2B), C5(H5A,H5B), C20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00E(H00E), C00F(H00F), C00L(H00L), C00M(H00M), C00P(H00P),
 C012(H012), C015(H015)
6.c Idealised Me refined as rotating group:
 C01E(H01M,H01N,H01O), C01G(H01R,H01S,H01T), C01L(H01Z,H,HA), C01M(H01,HB,HC),
 C01P(H3,HF,HG), C01Q(H4,HH,HI), C01R(H5,HJ,HK), C01S(H6,HL,HM), C01T(H7,HN,HO),
  C01U(H8,HP,HQ), C01V(H9,HR,HS), C01W(H10,HT,HU), C01X(H11,HV,HW), C14(H14A,
 H14B,H14C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C),
  C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C19(H19A,
 H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
6.d :
 C00Z(H00Z), C01J(H01Y)
;
_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
O001 O 0.10902(14) 0.69670(12) 0.35971(9) 0.0332(4) Uani 1 1 d . . . . .
O002 O 0.39860(14) 0.59826(13) 0.27643(11) 0.0404(4) Uani 1 1 d . . . . .
O003 O 0.18185(16) 0.51699(14) 0.25717(10) 0.0425(5) Uani 1 1 d . . . . .
O004 O 0.34171(18) 0.74364(13) 0.41130(11) 0.0452(5) Uani 1 1 d . . . . .
O005 O 0.21506(16) 0.60752(15) 0.67969(12) 0.0488(5) Uani 1 1 d D . . . .
O006 O 0.3378(2) 0.48924(15) 0.60038(13) 0.0570(6) Uani 1 1 d . . . . .
C007 C 0.0332(2) 0.87353(18) 0.37238(13) 0.0326(5) Uani 1 1 d . . . . .
C008 C 0.1035(2) 0.72324(17) 0.13696(13) 0.0302(5) Uani 1 1 d . . . . .
H008 H 0.036348 0.773487 0.135922 0.036 Uiso 1 1 calc R U . . .
O009 O 0.2099(5) 0.1994(4) 0.3971(2) 0.0329(11) Uani 0.55 1 d D . P A 1
C00A C 0.0315(2) 0.78061(18) 0.34594(13) 0.0307(5) Uani 1 1 d . . . . .
C00B C 0.0924(2) 0.65720(17) 0.19646(13) 0.0280(5) Uani 1 1 d . . . . .
C00C C -0.0387(2) 0.76999(18) 0.29920(13) 0.0327(5) Uani 1 1 d . . . . .
C00D C 0.2091(2) 0.71878(18) 0.07884(13) 0.0319(5) Uani 1 1 d . . . . .
C00E C 0.2578(2) 0.95864(17) 0.29928(13) 0.0308(5) Uani 1 1 d . . . . .
H00E H 0.189941 1.008947 0.299729 0.037 Uiso 1 1 calc R U . . .
C00F C 0.3060(2) 0.64536(18) 0.08314(13) 0.0324(5) Uani 1 1 d . . . . .
H00F H 0.379785 0.641482 0.044720 0.039 Uiso 1 1 calc R U . . .
C00G C -0.0230(2) 0.67154(18) 0.26068(13) 0.0317(5) Uani 1 1 d . . . . .
H00A H -0.092642 0.670636 0.241362 0.038 Uiso 1 1 calc R U . . .
H00B H -0.019103 0.616433 0.296831 0.038 Uiso 1 1 calc R U . . .
C00H C 0.2471(2) 0.88742(18) 0.35526(14) 0.0333(5) Uani 1 1 d . . . . .
C00I C 0.3474(2) 0.81465(18) 0.35485(15) 0.0366(6) Uani 1 1 d . . . . .
C00J C 0.3647(2) 0.95904(18) 0.24224(13) 0.0320(5) Uani 1 1 d . . . . .
C00K C 0.2993(2) 0.57732(18) 0.14144(14) 0.0321(5) Uani 1 1 d . . . . .
C00L C -0.1128(2) 0.85456(19) 0.28246(14) 0.0373(6) Uani 1 1 d . . . . .
H00L H -0.162541 0.847677 0.251710 0.045 Uiso 1 1 calc R U . . .
C00M C 0.4613(2) 0.88339(18) 0.24295(15) 0.0368(6) Uani 1 1 d . . . . .
H00M H 0.534545 0.881401 0.204361 0.044 Uiso 1 1 calc R U . . .
C00N C 0.1002(10) 0.2135(9) 0.3873(5) 0.030(2) Uani 0.55 1 d D . P A 1
C00O C 0.1907(2) 0.58298(17) 0.19772(13) 0.0302(5) Uani 1 1 d . . . . .
C00P C -0.0427(2) 0.95625(19) 0.35406(14) 0.0367(6) Uani 1 1 d . . . . .
H00P H -0.043849 1.019863 0.372930 0.044 Uiso 1 1 calc R U . . .
C00Q C 0.1247(2) 0.8871(2) 0.41208(14) 0.0377(6) Uani 1 1 d . . . . .
H00C H 0.131707 0.832282 0.448099 0.045 Uiso 1 1 calc R U . . .
H00D H 0.097676 0.950812 0.440259 0.045 Uiso 1 1 calc R U . . .
C00R C 0.0676(2) 0.65002(19) 0.43032(14) 0.0359(6) Uani 1 1 d . . . . .
H00G H 0.066861 0.695010 0.470485 0.043 Uiso 1 1 calc R U . . .
H00H H 0.125578 0.588117 0.432562 0.043 Uiso 1 1 calc R U . . .
C00S C 0.37453(19) 1.03958(18) 0.18223(13) 0.0394(6) Uani 1 1 d D . . . .
C00T C -0.1166(2) 0.9487(2) 0.30912(14) 0.0385(6) Uani 1 1 d . . . . .
C00U C 0.4551(2) 0.81066(19) 0.29765(16) 0.0396(6) Uani 1 1 d . . . . .
C00V C -0.0531(2) 0.62508(19) 0.44506(14) 0.0357(6) Uani 1 1 d . . . . .
C00W C 0.2792(2) 0.5727(2) 0.61186(17) 0.0440(7) Uani 1 1 d . . . . .
C00X C 0.5091(2) 0.55672(19) 0.15024(17) 0.0413(6) Uani 1 1 d . . . . .
C00Y C 0.4114(2) 0.50272(19) 0.14423(16) 0.0392(6) Uani 1 1 d . . . . .
H00I H 0.391367 0.458441 0.187830 0.047 Uiso 1 1 calc R U . . .
H00J H 0.440528 0.460940 0.098443 0.047 Uiso 1 1 calc R U . . .
C00Z C -0.1511(3) 0.6064(2) 0.45816(15) 0.0437(6) Uani 1 1 d . . . . .
H00Z H -0.229670 0.591387 0.468680 0.052 Uiso 1 1 calc R U . . .
C010 C 0.4994(2) 0.60400(19) 0.21643(17) 0.0406(6) Uani 1 1 d . . . . .
C011 C 0.5804(2) 0.66405(19) 0.22131(19) 0.0460(7) Uani 1 1 d . . . . .
C012 C 0.6047(2) 0.5684(2) 0.08756(18) 0.0482(7) Uani 1 1 d . . . . .
H012 H 0.612495 0.535316 0.042354 0.058 Uiso 1 1 calc R U . . .
C013 C 0.4163(2) 0.5308(2) 0.33474(17) 0.0444(7) Uani 1 1 d . . . . .
H01A H 0.338515 0.533799 0.373850 0.053 Uiso 1 1 calc R U . . .
H01B H 0.473092 0.553056 0.357688 0.053 Uiso 1 1 calc R U . . .
C014 C 0.5609(2) 0.7252(2) 0.2909(2) 0.0504(8) Uani 1 1 d . . . . .
H01C H 0.634454 0.751971 0.288028 0.061 Uiso 1 1 calc R U . . .
H01D H 0.544738 0.682299 0.335604 0.061 Uiso 1 1 calc R U . . .
C015 C 0.6741(2) 0.6734(2) 0.1571(2) 0.0542(7) Uani 1 1 d . . . . .
H015 H 0.730625 0.713365 0.159520 0.065 Uiso 1 1 calc R U . . .
C016 C 0.4630(3) 0.4267(2) 0.31000(18) 0.0479(7) Uani 1 1 d . . . . .
C017 C 0.6884(2) 0.6264(2) 0.0891(2) 0.0551(7) Uani 1 1 d D . . . .
O018 O 0.0195(4) 0.1732(3) 0.4249(2) 0.0374(9) Uani 0.55 1 d D . P A 1
C019 C 0.2259(5) 0.7839(6) 0.0090(5) 0.0371(12) Uani 0.67 1 d . . P B 1
C01A C 0.2705(3) 0.6497(2) 0.55318(17) 0.0501(7) Uani 1 1 d . . . . .
H01E H 0.203741 0.705390 0.574258 0.060 Uiso 1 1 calc R U . . .
H01F H 0.252894 0.620213 0.511096 0.060 Uiso 1 1 calc R U . . .
C01B C -0.1970(3) 1.0401(2) 0.28798(15) 0.0517(7) Uani 1 1 d D . . . .
C01C C 0.1341(3) 0.4328(2) 0.24735(18) 0.0564(9) Uani 1 1 d D . . . .
H01G H 0.186408 0.391501 0.204055 0.068 Uiso 0.6 1 calc R U P C 1
H01H H 0.051658 0.451591 0.241981 0.068 Uiso 0.6 1 calc R U P C 1
H01I H 0.198962 0.389144 0.210549 0.068 Uiso 0.4 1 calc R U P D 2
H01J H 0.070060 0.457057 0.222781 0.068 Uiso 0.4 1 calc R U P D 2
C01D C 0.233760 0.131761 0.457129 0.0562(8) Uani 0.55 1 d D . P A 1
H01K H 0.227852 0.063038 0.446158 0.067 Uiso 0.55 1 calc R U P A 1
H01L H 0.173790 0.153143 0.505400 0.067 Uiso 0.55 1 calc R U P A 1
C01E C 0.4772(8) 0.9943(12) 0.1139(3) 0.044(2) Uani 0.55 1 d D . P E 1
H01M H 0.554045 0.984098 0.126089 0.067 Uiso 0.55 1 calc R U P E 1
H01N H 0.480295 1.039754 0.071455 0.067 Uiso 0.55 1 calc R U P E 1
H01O H 0.462389 0.930138 0.100835 0.067 Uiso 0.55 1 calc R U P E 1
C01F C 0.3886(3) 0.6893(2) 0.52458(19) 0.0583(9) Uani 1 1 d . . . . .
H01P H 0.411183 0.711066 0.567590 0.070 Uiso 1 1 calc R U . . .
H01Q H 0.453378 0.635094 0.498352 0.070 Uiso 1 1 calc R U . . .
C01G C 0.4034(7) 1.1343(5) 0.2095(8) 0.047(2) Uani 0.55 1 d D . P E 1
H01R H 0.340532 1.159452 0.255029 0.071 Uiso 0.55 1 calc R U P E 1
H01S H 0.406625 1.185303 0.170622 0.071 Uiso 0.55 1 calc R U P E 1
H01T H 0.481367 1.118265 0.220329 0.071 Uiso 0.55 1 calc R U P E 1
C01H C 0.3778(4) 0.7759(3) 0.4718(2) 0.0664(10) Uani 1 1 d . . . . .
H01U H 0.317282 0.832514 0.498465 0.080 Uiso 1 1 calc R U . . .
H01V H 0.456064 0.798288 0.452507 0.080 Uiso 1 1 calc R U . . .
C01I C 0.2210(6) 0.5303(3) 0.7369(2) 0.0429(13) Uani 0.68 1 d D . P F 1
H01W H 0.305311 0.500454 0.734484 0.051 Uiso 0.68 1 calc R U P F 1
H01X H 0.177167 0.477062 0.732121 0.051 Uiso 0.68 1 calc R U P F 1
C01J C 0.5014(4) 0.3432(2) 0.2922(2) 0.0719(11) Uani 1 1 d . . . . .
H01Y H 0.532494 0.275540 0.277743 0.086 Uiso 1 1 calc R U . . .
C01K C 0.7802(4) 0.6377(4) 0.0118(2) 0.0478(5) Uani 0.55 1 d D . P G 1
C01L C 0.1604(5) 0.5894(5) 0.8067(3) 0.0536(15) Uani 0.68 1 d D . P F 1
H01Z H 0.078704 0.620629 0.806224 0.080 Uiso 0.68 1 calc R U P F 1
H H 0.206136 0.641150 0.809871 0.080 Uiso 0.68 1 calc R U P F 1
HA H 0.156408 0.545321 0.850017 0.080 Uiso 0.68 1 calc R U P F 1
C01M C 0.8520(5) 0.5378(4) -0.0247(3) 0.0478(5) Uani 0.55 1 d D . P G 1
H01 H 0.797260 0.499861 -0.036999 0.072 Uiso 0.55 1 calc R U P G 1
HB H 0.891399 0.499436 0.010025 0.072 Uiso 0.55 1 calc R U P G 1
HC H 0.913159 0.550486 -0.070566 0.072 Uiso 0.55 1 calc R U P G 1
C01N C 0.1349(6) 0.3802(4) 0.3230(2) 0.0318(10) Uani 0.55 1 d D . P A 1
H1 H 0.217440 0.367169 0.328530 0.038 Uiso 0.55 1 calc R U P A 1
HD H 0.081453 0.422967 0.365142 0.038 Uiso 0.55 1 calc R U P A 1
C01O C 0.0902(4) 0.2816(3) 0.3228(2) 0.0279(9) Uani 0.55 1 d . . P A 1
H2 H 0.004794 0.297110 0.322825 0.033 Uiso 0.55 1 calc R U P A 1
HE H 0.136563 0.245447 0.275774 0.033 Uiso 0.55 1 calc R U P A 1
C01P C 0.2573(4) 1.0559(4) 0.1580(3) 0.0377(11) Uani 0.55 1 d D . P E 1
H3 H 0.240615 0.991358 0.147496 0.057 Uiso 0.55 1 calc R U P E 1
HF H 0.267050 1.096988 0.112854 0.057 Uiso 0.55 1 calc R U P E 1
HG H 0.190219 1.089831 0.198220 0.057 Uiso 0.55 1 calc R U P E 1
C01Q C -0.2023(6) 1.0308(4) 0.2075(2) 0.0742(9) Uani 0.7 1 d D . P H 1
H4 H -0.230036 0.968961 0.202213 0.111 Uiso 0.7 1 calc R U P H 1
HH H -0.121948 1.029510 0.172865 0.111 Uiso 0.7 1 calc R U P H 1
HI H -0.258343 1.087812 0.196144 0.111 Uiso 0.7 1 calc R U P H 1
C01R C 0.1159(5) 0.8683(4) 0.0169(3) 0.0551(12) Uani 0.67 1 d . . P B 1
H5 H 0.104399 0.908454 0.061365 0.083 Uiso 0.67 1 calc R U P B 1
HJ H 0.043895 0.839489 0.021957 0.083 Uiso 0.67 1 calc R U P B 1
HK H 0.129401 0.910611 -0.027519 0.083 Uiso 0.67 1 calc R U P B 1
C01S C 0.3368(5) 0.8316(4) -0.0061(4) 0.0653(16) Uani 0.67 1 d . . P B 1
H6 H 0.342943 0.873315 -0.050728 0.098 Uiso 0.67 1 calc R U P B 1
HL H 0.408786 0.779380 -0.014150 0.098 Uiso 0.67 1 calc R U P B 1
HM H 0.330382 0.872774 0.036910 0.098 Uiso 0.67 1 calc R U P B 1
C01T C -0.3257(4) 1.0377(4) 0.3388(3) 0.0742(9) Uani 0.7 1 d D . P H 1
H7 H -0.381366 1.095694 0.328309 0.111 Uiso 0.7 1 calc R U P H 1
HN H -0.326352 1.039326 0.391318 0.111 Uiso 0.7 1 calc R U P H 1
HO H -0.350883 0.976519 0.328958 0.111 Uiso 0.7 1 calc R U P H 1
C01U C 0.7206(4) 0.6946(4) -0.0451(3) 0.0478(5) Uani 0.55 1 d D . P G 1
H8 H 0.783026 0.706435 -0.090480 0.072 Uiso 0.55 1 calc R U P G 1
HP H 0.673300 0.758539 -0.023376 0.072 Uiso 0.55 1 calc R U P G 1
HQ H 0.667644 0.654993 -0.057537 0.072 Uiso 0.55 1 calc R U P G 1
C01V C 0.2373(5) 0.7222(4) -0.0602(2) 0.0590(13) Uani 0.67 1 d . . P B 1
H9 H 0.166108 0.691238 -0.051800 0.089 Uiso 0.67 1 calc R U P B 1
HR H 0.309533 0.670269 -0.068985 0.089 Uiso 0.67 1 calc R U P B 1
HS H 0.243505 0.765868 -0.103818 0.089 Uiso 0.67 1 calc R U P B 1
C01W C 0.8746(4) 0.6970(4) 0.0213(3) 0.0478(5) Uani 0.55 1 d D . P G 1
H10 H 0.914029 0.663494 0.057694 0.072 Uiso 0.55 1 calc R U P G 1
HT H 0.834532 0.764554 0.039013 0.072 Uiso 0.55 1 calc R U P G 1
HU H 0.934933 0.700586 -0.026936 0.072 Uiso 0.55 1 calc R U P G 1
C01X C -0.1630(5) 1.1372(3) 0.3058(3) 0.0742(9) Uani 0.7 1 d D . P H 1
H11 H -0.084818 1.144485 0.271428 0.111 Uiso 0.7 1 calc R U P H 1
HV H -0.158060 1.135321 0.357331 0.111 Uiso 0.7 1 calc R U P H 1
HW H -0.224388 1.193780 0.299954 0.111 Uiso 0.7 1 calc R U P H 1
C14 C 0.1816(12) 0.6246(10) 0.8238(6) 0.050(3) Uani 0.32 1 d D . P F 2
H14A H 0.234127 0.673562 0.819202 0.074 Uiso 0.32 1 calc R U P F 2
H14B H 0.187821 0.580366 0.865940 0.074 Uiso 0.32 1 calc R U P F 2
H14C H 0.098077 0.659191 0.832325 0.074 Uiso 0.32 1 calc R U P F 2
C15 C 0.2194(16) 0.5639(7) 0.7529(4) 0.0429(13) Uani 0.32 1 d D . P F 2
H15A H 0.303574 0.530099 0.746818 0.051 Uiso 0.32 1 calc R U P F 2
H15B H 0.170078 0.510963 0.762105 0.051 Uiso 0.32 1 calc R U P F 2
O1 O 0.2645(5) 0.1988(4) 0.4102(3) 0.0397(13) Uani 0.45 1 d D . P A 2
C2 C 0.1891(6) 0.3224(5) 0.3366(3) 0.0385(13) Uani 0.45 1 d . . P A 2
H2A H 0.211643 0.375229 0.361328 0.046 Uiso 0.45 1 calc R U P A 2
H2B H 0.257369 0.298116 0.292637 0.046 Uiso 0.45 1 calc R U P A 2
C4 C 0.1648(10) 0.2375(6) 0.3904(4) 0.0357(18) Uani 0.45 1 d D . P A 2
C5 C 0.0809(6) 0.3647(5) 0.3116(3) 0.0408(16) Uani 0.45 1 d D . P A 2
H5A H 0.016733 0.403199 0.352037 0.049 Uiso 0.45 1 calc R U P A 2
H5B H 0.048456 0.311914 0.293586 0.049 Uiso 0.45 1 calc R U P A 2
C1 C 0.9136(5) 0.6177(5) 0.0577(4) 0.0478(5) Uani 0.45 1 d D . P G 2
H1A H 0.907791 0.652961 0.103443 0.072 Uiso 0.45 1 calc R U P G 2
H1B H 0.984363 0.630452 0.018225 0.072 Uiso 0.45 1 calc R U P G 2
H1C H 0.921141 0.545971 0.067489 0.072 Uiso 0.45 1 calc R U P G 2
C3 C 0.7811(6) 0.7659(4) 0.0223(4) 0.0478(5) Uani 0.45 1 d D . P G 2
H3A H 0.705103 0.787926 0.009811 0.072 Uiso 0.45 1 calc R U P G 2
H3B H 0.847598 0.783378 -0.018457 0.072 Uiso 0.45 1 calc R U P G 2
H3C H 0.777747 0.798758 0.068516 0.072 Uiso 0.45 1 calc R U P G 2
C6 C 0.7972(6) 0.5992(5) -0.0318(4) 0.0478(5) Uani 0.45 1 d D . P G 2
H6A H 0.828189 0.528227 -0.026685 0.072 Uiso 0.45 1 calc R U P G 2
H6B H 0.846912 0.624698 -0.077731 0.072 Uiso 0.45 1 calc R U P G 2
H6C H 0.713897 0.607934 -0.034036 0.072 Uiso 0.45 1 calc R U P G 2
C9 C 0.8011(4) 0.6544(4) 0.0330(3) 0.0478(5) Uani 0.45 1 d D . P G 2
C8 C 0.1113(8) 0.8062(8) -0.0170(5) 0.047(2) Uani 0.33 1 d D . P B 2
H8A H 0.031492 0.818876 0.019374 0.070 Uiso 0.33 1 calc R U P B 2
H8B H 0.124986 0.740520 -0.040000 0.070 Uiso 0.33 1 calc R U P B 2
H8C H 0.115909 0.857519 -0.055731 0.070 Uiso 0.33 1 calc R U P B 2
C10 C 0.1845(10) 0.9072(6) 0.0651(6) 0.059(3) Uani 0.33 1 d D . P B 2
H10A H 0.193074 0.962134 0.029292 0.089 Uiso 0.33 1 calc R U P B 2
H10B H 0.242783 0.904054 0.093776 0.089 Uiso 0.33 1 calc R U P B 2
H10C H 0.102727 0.918409 0.099191 0.089 Uiso 0.33 1 calc R U P B 2
C7 C 0.3306(11) 0.7881(10) -0.0368(7) 0.0653(16) Uani 0.33 1 d D . P B 2
H7A H 0.341996 0.722304 -0.059204 0.098 Uiso 0.33 1 calc R U P B 2
H7B H 0.394770 0.789622 -0.013451 0.098 Uiso 0.33 1 calc R U P B 2
H7C H 0.333139 0.839120 -0.075701 0.098 Uiso 0.33 1 calc R U P B 2
C12 C 0.2077(10) 0.8090(15) 0.0228(11) 0.0371(12) Uani 0.33 1 d D . P B 2
C11 C 0.2541(4) 1.1090(5) 0.1832(4) 0.0506(17) Uani 0.45 1 d D . P E 2
H11A H 0.199941 1.070185 0.171139 0.076 Uiso 0.45 1 calc R U P E 2
H11B H 0.269374 1.161701 0.146088 0.076 Uiso 0.45 1 calc R U P E 2
H11C H 0.216620 1.138943 0.232979 0.076 Uiso 0.45 1 calc R U P E 2
C13 C 0.4413(10) 1.1134(7) 0.2063(11) 0.047(2) Uani 0.45 1 d D . P E 2
H13A H 0.398632 1.136222 0.257543 0.071 Uiso 0.45 1 calc R U P E 2
H13B H 0.444197 1.170708 0.172587 0.071 Uiso 0.45 1 calc R U P E 2
H13C H 0.523485 1.080056 0.204000 0.071 Uiso 0.45 1 calc R U P E 2
C16 C 0.4494(12) 1.0087(15) 0.1016(3) 0.044(2) Uani 0.45 1 d D . P E 2
H16A H 0.534181 0.987270 0.100022 0.067 Uiso 0.45 1 calc R U P E 2
H16B H 0.441587 1.065506 0.068164 0.067 Uiso 0.45 1 calc R U P E 2
H16C H 0.419888 0.953547 0.085402 0.067 Uiso 0.45 1 calc R U P E 2
C18 C -0.1107(8) 1.1089(7) 0.2439(6) 0.0742(9) Uani 0.3 1 d D . P H 2
H18A H -0.066463 1.079393 0.194723 0.111 Uiso 0.3 1 calc R U P H 2
H18B H -0.053571 1.116286 0.271555 0.111 Uiso 0.3 1 calc R U P H 2
H18C H -0.157357 1.174410 0.237624 0.111 Uiso 0.3 1 calc R U P H 2
C17 C -0.2802(10) 1.1093(8) 0.3518(4) 0.0742(9) Uani 0.3 1 d D . P H 2
H17A H -0.320006 1.168490 0.330807 0.111 Uiso 0.3 1 calc R U P H 2
H17B H -0.232414 1.129687 0.381715 0.111 Uiso 0.3 1 calc R U P H 2
H17C H -0.341031 1.073909 0.383649 0.111 Uiso 0.3 1 calc R U P H 2
C19 C -0.2617(11) 1.0243(10) 0.2297(6) 0.0742(9) Uani 0.3 1 d D . P H 2
H19A H -0.290491 1.088871 0.209771 0.111 Uiso 0.3 1 calc R U P H 2
H19B H -0.330315 0.991577 0.253396 0.111 Uiso 0.3 1 calc R U P H 2
H19C H -0.205557 0.982224 0.188815 0.111 Uiso 0.3 1 calc R U P H 2
O22 O 0.0700(8) 0.2066(9) 0.4113(5) 0.044(3) Uani 0.45 1 d D . P A 2
C20 C 0.248370 0.124570 0.467930 0.0562(8) Uani 0.45 1 d D . P A 2
H20A H 0.194724 0.080592 0.460660 0.067 Uiso 0.45 1 calc R U P A 2
H20B H 0.214087 0.156021 0.518024 0.067 Uiso 0.45 1 calc R U P A 2
C21 C 0.3566(5) 0.1347(5) 0.4615(3) 0.0562(8) Uani 0.55 1 d D . P A 1
H21A H 0.416156 0.100607 0.417879 0.084 Uiso 0.55 1 calc R U P A 1
H21B H 0.368170 0.101273 0.507206 0.084 Uiso 0.55 1 calc R U P A 1
H21C H 0.366616 0.204183 0.462433 0.084 Uiso 0.55 1 calc R U P A 1
C22 C 0.3739(9) 0.0673(8) 0.4589(6) 0.089(3) Uiso 0.45 1 d . . P A 2
H22A H 0.419142 0.064083 0.405871 0.134 Uiso 0.45 1 calc R U P A 2
H22B H 0.369897 -0.000365 0.478146 0.134 Uiso 0.45 1 calc R U P A 2
H22C H 0.414315 0.100941 0.486897 0.134 Uiso 0.45 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C00A 1.389(3) . ?
O001 C00R 1.432(3) . ?
O002 C010 1.392(3) . ?
O002 C013 1.428(3) . ?
O003 C00O 1.389(3) . ?
O003 C01C 1.414(4) . ?
O004 C00I 1.393(3) . ?
O004 C01H 1.431(3) . ?
O005 C00W 1.333(4) . ?
O005 C01I 1.471(3) . ?
O005 C15 1.475(4) . ?
O006 C00W 1.211(3) . ?
C007 C00A 1.390(3) . ?
C007 C00P 1.398(4) . ?
C007 C00Q 1.515(4) . ?
C008 H008 0.9500 . ?
C008 C00B 1.389(3) . ?
C008 C00D 1.391(3) . ?
O009 C00N 1.335(11) . ?
O009 C01D 1.474(5) . ?
C00A C00C 1.393(3) . ?
C00B C00G 1.521(3) . ?
C00B C00O 1.394(3) . ?
C00C C00G 1.512(3) . ?
C00C C00L 1.392(4) . ?
C00D C00F 1.390(3) . ?
C00D C019 1.529(12) . ?
C00D C12 1.58(3) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.388(3) . ?
C00E C00J 1.399(3) . ?
C00F H00F 0.9500 . ?
C00F C00K 1.391(3) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C00H C00I 1.393(4) . ?
C00H C00Q 1.527(3) . ?
C00I C00U 1.399(4) . ?
C00J C00M 1.389(4) . ?
C00J C00S 1.528(3) . ?
C00K C00O 1.396(3) . ?
C00K C00Y 1.522(3) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.390(4) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.386(4) . ?
C00N O018 1.216(12) . ?
C00N C01O 1.504(10) . ?
C00P H00P 0.9500 . ?
C00P C00T 1.392(4) . ?
C00Q H00C 0.9900 . ?
C00Q H00D 0.9900 . ?
C00R H00G 0.9900 . ?
C00R H00H 0.9900 . ?
C00R C00V 1.472(4) . ?
C00S C01E 1.545(3) . ?
C00S C01G 1.543(3) . ?
C00S C01P 1.549(3) . ?
C00S C11 1.549(3) . ?
C00S C13 1.544(3) . ?
C00S C16 1.544(3) . ?
C00T C01B 1.529(4) . ?
C00U C014 1.521(4) . ?
C00V C00Z 1.184(4) . ?
C00W C01A 1.493(4) . ?
C00X C00Y 1.512(4) . ?
C00X C010 1.389(4) . ?
C00X C012 1.400(4) . ?
C00Y H00I 0.9900 . ?
C00Y H00J 0.9900 . ?
C00Z H00Z 0.9500 . ?
C010 C011 1.395(4) . ?
C011 C014 1.517(5) . ?
C011 C015 1.398(4) . ?
C012 H012 0.9500 . ?
C012 C017 1.383(4) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C016 1.470(4) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
C015 H015 0.9500 . ?
C015 C017 1.403(5) . ?
C016 C01J 1.172(4) . ?
C017 C01K 1.557(5) . ?
C017 C9 1.538(5) . ?
C019 C01R 1.542(8) . ?
C019 C01S 1.520(8) . ?
C019 C01V 1.536(7) . ?
C01A H01E 0.9900 . ?
C01A H01F 0.9900 . ?
C01A C01F 1.532(4) . ?
C01B C01Q 1.534(3) . ?
C01B C01T 1.547(3) . ?
C01B C01X 1.533(3) . ?
C01B C18 1.549(3) . ?
C01B C17 1.539(3) . ?
C01B C19 1.542(3) . ?
C01C H01G 0.9900 . ?
C01C H01H 0.9900 . ?
C01C H01I 0.9900 . ?
C01C H01J 0.9900 . ?
C01C C01N 1.555(5) . ?
C01C C5 1.543(5) . ?
C01D H01K 0.9900 . ?
C01D H01L 0.9900 . ?
C01D C21 1.482(5) . ?
C01E H01M 0.9800 . ?
C01E H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01F H01P 0.9900 . ?
C01F H01Q 0.9900 . ?
C01F C01H 1.513(4) . ?
C01G H01R 0.9800 . ?
C01G H01S 0.9800 . ?
C01G H01T 0.9800 . ?
C01H H01U 0.9900 . ?
C01H H01V 0.9900 . ?
C01I H01W 0.9900 . ?
C01I H01X 0.9900 . ?
C01I C01L 1.487(7) . ?
C01J H01Y 0.9500 . ?
C01K C01M 1.540(5) . ?
C01K C01U 1.539(6) . ?
C01K C01W 1.547(5) . ?
C01L H01Z 0.9800 . ?
C01L H 0.9800 . ?
C01L HA 0.9800 . ?
C01M H01 0.9800 . ?
C01M HB 0.9800 . ?
C01M HC 0.9800 . ?
C01N H1 0.9900 . ?
C01N HD 0.9900 . ?
C01N C01O 1.537(6) . ?
C01O H2 0.9900 . ?
C01O HE 0.9900 . ?
C01P H3 0.9800 . ?
C01P HF 0.9800 . ?
C01P HG 0.9800 . ?
C01Q H4 0.9800 . ?
C01Q HH 0.9800 . ?
C01Q HI 0.9800 . ?
C01R H5 0.9800 . ?
C01R HJ 0.9800 . ?
C01R HK 0.9800 . ?
C01S H6 0.9800 . ?
C01S HL 0.9800 . ?
C01S HM 0.9800 . ?
C01T H7 0.9800 . ?
C01T HN 0.9800 . ?
C01T HO 0.9800 . ?
C01U H8 0.9800 . ?
C01U HP 0.9800 . ?
C01U HQ 0.9800 . ?
C01V H9 0.9800 . ?
C01V HR 0.9800 . ?
C01V HS 0.9800 . ?
C01W H10 0.9800 . ?
C01W HT 0.9800 . ?
C01W HU 0.9800 . ?
C01X H11 0.9800 . ?
C01X HV 0.9800 . ?
C01X HW 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.506(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O1 C4 1.339(9) . ?
O1 C20 1.440(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C4 1.512(10) . ?
C2 C5 1.490(9) . ?
C4 O22 1.221(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C9 1.517(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C9 1.510(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C9 1.472(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C12 1.533(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C12 1.530(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C12 1.539(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C22 1.505(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C00A O001 C00R 115.24(18) . . ?
C010 O002 C013 116.56(19) . . ?
C00O O003 C01C 113.5(2) . . ?
C00I O004 C01H 111.4(2) . . ?
C00W O005 C01I 111.2(3) . . ?
C00W O005 C15 128.2(6) . . ?
C00A C007 C00P 118.1(2) . . ?
C00A C007 C00Q 121.2(2) . . ?
C00P C007 C00Q 120.4(2) . . ?
C00B C008 H008 118.7 . . ?
C00B C008 C00D 122.7(2) . . ?
C00D C008 H008 118.7 . . ?
C00N O009 C01D 118.0(5) . . ?
O001 C00A C007 120.4(2) . . ?
O001 C00A C00C 117.9(2) . . ?
C007 C00A C00C 121.5(2) . . ?
C008 C00B C00G 119.5(2) . . ?
C008 C00B C00O 118.7(2) . . ?
C00O C00B C00G 121.7(2) . . ?
C00A C00C C00G 120.3(2) . . ?
C00L C00C C00A 118.3(2) . . ?
C00L C00C C00G 121.0(2) . . ?
C008 C00D C019 125.8(3) . . ?
C008 C00D C12 114.1(4) . . ?
C00F C00D C008 116.9(2) . . ?
C00F C00D C019 117.3(3) . . ?
C00F C00D C12 128.3(4) . . ?
C00H C00E H00E 118.8 . . ?
C00H C00E C00J 122.4(2) . . ?
C00J C00E H00E 118.8 . . ?
C00D C00F H00F 118.7 . . ?
C00D C00F C00K 122.6(2) . . ?
C00K C00F H00F 118.7 . . ?
C00B C00G H00A 109.8 . . ?
C00B C00G H00B 109.8 . . ?
C00C C00G C00B 109.52(19) . . ?
C00C C00G H00A 109.8 . . ?
C00C C00G H00B 109.8 . . ?
H00A C00G H00B 108.2 . . ?
C00E C00H C00I 118.5(2) . . ?
C00E C00H C00Q 119.3(2) . . ?
C00I C00H C00Q 122.1(2) . . ?
O004 C00I C00U 118.7(2) . . ?
C00H C00I O004 120.4(2) . . ?
C00H C00I C00U 120.9(2) . . ?
C00E C00J C00S 121.2(2) . . ?
C00M C00J C00E 117.0(2) . . ?
C00M C00J C00S 121.7(2) . . ?
C00F C00K C00O 118.6(2) . . ?
C00F C00K C00Y 119.4(2) . . ?
C00O C00K C00Y 122.0(2) . . ?
C00C C00L H00L 118.8 . . ?
C00T C00L C00C 122.4(2) . . ?
C00T C00L H00L 118.8 . . ?
C00J C00M H00M 118.6 . . ?
C00U C00M C00J 122.7(2) . . ?
C00U C00M H00M 118.6 . . ?
O009 C00N C01O 112.1(8) . . ?
O018 C00N O009 123.5(9) . . ?
O018 C00N C01O 124.3(9) . . ?
O003 C00O C00B 119.6(2) . . ?
O003 C00O C00K 119.8(2) . . ?
C00B C00O C00K 120.5(2) . . ?
C007 C00P H00P 118.8 . . ?
C00T C00P C007 122.3(2) . . ?
C00T C00P H00P 118.8 . . ?
C007 C00Q C00H 110.0(2) . . ?
C007 C00Q H00C 109.7 . . ?
C007 C00Q H00D 109.7 . . ?
C00H C00Q H00C 109.7 . . ?
C00H C00Q H00D 109.7 . . ?
H00C C00Q H00D 108.2 . . ?
O001 C00R H00G 108.7 . . ?
O001 C00R H00H 108.7 . . ?
O001 C00R C00V 114.4(2) . . ?
H00G C00R H00H 107.6 . . ?
C00V C00R H00G 108.7 . . ?
C00V C00R H00H 108.7 . . ?
C00J C00S C01E 106.2(6) . . ?
C00J C00S C01G 111.2(6) . . ?
C00J C00S C01P 107.4(2) . . ?
C00J C00S C11 114.8(3) . . ?
C00J C00S C13 105.0(7) . . ?
C00J C00S C16 118.0(7) . . ?
C01E C00S C01P 106.3(5) . . ?
C01G C00S C01E 110.3(8) . . ?
C01G C00S C01P 114.9(4) . . ?
C13 C00S C11 100.6(5) . . ?
C16 C00S C11 111.1(6) . . ?
C16 C00S C13 104.9(11) . . ?
C00L C00T C00P 117.4(2) . . ?
C00L C00T C01B 120.8(2) . . ?
C00P C00T C01B 121.8(2) . . ?
C00I C00U C014 121.9(2) . . ?
C00M C00U C00I 118.4(2) . . ?
C00M C00U C014 119.6(3) . . ?
C00Z C00V C00R 178.6(3) . . ?
O005 C00W C01A 111.5(2) . . ?
O006 C00W O005 123.5(3) . . ?
O006 C00W C01A 125.0(3) . . ?
C010 C00X C00Y 120.4(2) . . ?
C010 C00X C012 118.5(3) . . ?
C012 C00X C00Y 120.8(3) . . ?
C00K C00Y H00I 109.6 . . ?
C00K C00Y H00J 109.6 . . ?
C00X C00Y C00K 110.2(2) . . ?
C00X C00Y H00I 109.6 . . ?
C00X C00Y H00J 109.6 . . ?
H00I C00Y H00J 108.1 . . ?
C00V C00Z H00Z 180.0 . . ?
O002 C010 C011 120.1(3) . . ?
C00X C010 O002 117.7(2) . . ?
C00X C010 C011 121.8(3) . . ?
C010 C011 C014 121.5(3) . . ?
C010 C011 C015 117.4(3) . . ?
C015 C011 C014 120.9(3) . . ?
C00X C012 H012 118.8 . . ?
C017 C012 C00X 122.3(3) . . ?
C017 C012 H012 118.8 . . ?
O002 C013 H01A 108.7 . . ?
O002 C013 H01B 108.7 . . ?
O002 C013 C016 114.2(2) . . ?
H01A C013 H01B 107.6 . . ?
C016 C013 H01A 108.7 . . ?
C016 C013 H01B 108.7 . . ?
C00U C014 H01C 109.7 . . ?
C00U C014 H01D 109.7 . . ?
C011 C014 C00U 109.9(2) . . ?
C011 C014 H01C 109.7 . . ?
C011 C014 H01D 109.7 . . ?
H01C C014 H01D 108.2 . . ?
C011 C015 H015 118.5 . . ?
C011 C015 C017 123.0(3) . . ?
C017 C015 H015 118.5 . . ?
C01J C016 C013 178.0(3) . . ?
C012 C017 C015 117.0(3) . . ?
C012 C017 C01K 114.2(3) . . ?
C012 C017 C9 135.9(4) . . ?
C015 C017 C01K 128.5(3) . . ?
C015 C017 C9 107.1(3) . . ?
C00D C019 C01R 110.6(5) . . ?
C00D C019 C01V 110.7(5) . . ?
C01S C019 C00D 112.5(5) . . ?
C01S C019 C01R 107.7(6) . . ?
C01S C019 C01V 108.1(6) . . ?
C01V C019 C01R 107.1(6) . . ?
C00W C01A H01E 109.6 . . ?
C00W C01A H01F 109.6 . . ?
C00W C01A C01F 110.5(2) . . ?
H01E C01A H01F 108.1 . . ?
C01F C01A H01E 109.6 . . ?
C01F C01A H01F 109.6 . . ?
C00T C01B C01Q 110.7(3) . . ?
C00T C01B C01T 105.8(3) . . ?
C00T C01B C01X 111.6(3) . . ?
C00T C01B C18 105.8(5) . . ?
C00T C01B C17 117.4(5) . . ?
C00T C01B C19 116.8(5) . . ?
C01Q C01B C01T 106.0(4) . . ?
C01X C01B C01Q 115.1(4) . . ?
C01X C01B C01T 107.0(3) . . ?
C17 C01B C18 101.8(6) . . ?
C17 C01B C19 111.5(7) . . ?
C19 C01B C18 100.6(7) . . ?
O003 C01C H01G 112.0 . . ?
O003 C01C H01H 112.0 . . ?
O003 C01C H01I 106.3 . . ?
O003 C01C H01J 106.3 . . ?
O003 C01C C01N 98.7(3) . . ?
O003 C01C C5 124.0(4) . . ?
H01G C01C H01H 109.7 . . ?
H01I C01C H01J 106.4 . . ?
C01N C01C H01G 112.0 . . ?
C01N C01C H01H 112.0 . . ?
C5 C01C H01I 106.3 . . ?
C5 C01C H01J 106.3 . . ?
O009 C01D H01K 110.0 . . ?
O009 C01D H01L 110.0 . . ?
O009 C01D C21 108.3(3) . . ?
H01K C01D H01L 108.4 . . ?
C21 C01D H01K 110.0 . . ?
C21 C01D H01L 110.0 . . ?
C00S C01E H01M 109.5 . . ?
C00S C01E H01N 109.5 . . ?
C00S C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C01A C01F H01P 109.3 . . ?
C01A C01F H01Q 109.3 . . ?
H01P C01F H01Q 108.0 . . ?
C01H C01F C01A 111.6(3) . . ?
C01H C01F H01P 109.3 . . ?
C01H C01F H01Q 109.3 . . ?
C00S C01G H01R 109.5 . . ?
C00S C01G H01S 109.5 . . ?
C00S C01G H01T 109.5 . . ?
H01R C01G H01S 109.5 . . ?
H01R C01G H01T 109.5 . . ?
H01S C01G H01T 109.5 . . ?
O004 C01H C01F 108.3(2) . . ?
O004 C01H H01U 110.0 . . ?
O004 C01H H01V 110.0 . . ?
C01F C01H H01U 110.0 . . ?
C01F C01H H01V 110.0 . . ?
H01U C01H H01V 108.4 . . ?
O005 C01I H01W 111.5 . . ?
O005 C01I H01X 111.5 . . ?
O005 C01I C01L 101.2(4) . . ?
H01W C01I H01X 109.3 . . ?
C01L C01I H01W 111.5 . . ?
C01L C01I H01X 111.5 . . ?
C016 C01J H01Y 180.0 . . ?
C01M C01K C017 113.8(4) . . ?
C01M C01K C01W 106.0(4) . . ?
C01U C01K C017 112.8(4) . . ?
C01U C01K C01M 107.2(4) . . ?
C01U C01K C01W 106.9(4) . . ?
C01W C01K C017 109.7(4) . . ?
C01I C01L H01Z 109.5 . . ?
C01I C01L H 109.5 . . ?
C01I C01L HA 109.5 . . ?
H01Z C01L H 109.5 . . ?
H01Z C01L HA 109.5 . . ?
H C01L HA 109.5 . . ?
C01K C01M H01 109.5 . . ?
C01K C01M HB 109.5 . . ?
C01K C01M HC 109.5 . . ?
H01 C01M HB 109.5 . . ?
H01 C01M HC 109.5 . . ?
HB C01M HC 109.5 . . ?
C01C C01N H1 110.2 . . ?
C01C C01N HD 110.2 . . ?
H1 C01N HD 108.5 . . ?
C01O C01N C01C 107.6(4) . . ?
C01O C01N H1 110.2 . . ?
C01O C01N HD 110.2 . . ?
C00N C01O C01N 115.3(6) . . ?
C00N C01O H2 108.4 . . ?
C00N C01O HE 108.4 . . ?
C01N C01O H2 108.4 . . ?
C01N C01O HE 108.4 . . ?
H2 C01O HE 107.5 . . ?
C00S C01P H3 109.5 . . ?
C00S C01P HF 109.5 . . ?
C00S C01P HG 109.5 . . ?
H3 C01P HF 109.5 . . ?
H3 C01P HG 109.5 . . ?
HF C01P HG 109.5 . . ?
C01B C01Q H4 109.5 . . ?
C01B C01Q HH 109.5 . . ?
C01B C01Q HI 109.5 . . ?
H4 C01Q HH 109.5 . . ?
H4 C01Q HI 109.5 . . ?
HH C01Q HI 109.5 . . ?
C019 C01R H5 109.5 . . ?
C019 C01R HJ 109.5 . . ?
C019 C01R HK 109.5 . . ?
H5 C01R HJ 109.5 . . ?
H5 C01R HK 109.5 . . ?
HJ C01R HK 109.5 . . ?
C019 C01S H6 109.5 . . ?
C019 C01S HL 109.5 . . ?
C019 C01S HM 109.5 . . ?
H6 C01S HL 109.5 . . ?
H6 C01S HM 109.5 . . ?
HL C01S HM 109.5 . . ?
C01B C01T H7 109.5 . . ?
C01B C01T HN 109.5 . . ?
C01B C01T HO 109.5 . . ?
H7 C01T HN 109.5 . . ?
H7 C01T HO 109.5 . . ?
HN C01T HO 109.5 . . ?
C01K C01U H8 109.5 . . ?
C01K C01U HP 109.5 . . ?
C01K C01U HQ 109.5 . . ?
H8 C01U HP 109.5 . . ?
H8 C01U HQ 109.5 . . ?
HP C01U HQ 109.5 . . ?
C019 C01V H9 109.5 . . ?
C019 C01V HR 109.5 . . ?
C019 C01V HS 109.5 . . ?
H9 C01V HR 109.5 . . ?
H9 C01V HS 109.5 . . ?
HR C01V HS 109.5 . . ?
C01K C01W H10 109.5 . . ?
C01K C01W HT 109.5 . . ?
C01K C01W HU 109.5 . . ?
H10 C01W HT 109.5 . . ?
H10 C01W HU 109.5 . . ?
HT C01W HU 109.5 . . ?
C01B C01X H11 109.5 . . ?
C01B C01X HV 109.5 . . ?
C01B C01X HW 109.5 . . ?
H11 C01X HV 109.5 . . ?
H11 C01X HW 109.5 . . ?
HV C01X HW 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
O005 C15 C14 123.1(8) . . ?
O005 C15 H15A 106.6 . . ?
O005 C15 H15B 106.6 . . ?
C14 C15 H15A 106.6 . . ?
C14 C15 H15B 106.6 . . ?
H15A C15 H15B 106.5 . . ?
C4 O1 C20 114.6(5) . . ?
H2A C2 H2B 108.0 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
C5 C2 H2A 109.5 . . ?
C5 C2 H2B 109.5 . . ?
C5 C2 C4 110.9(6) . . ?
O1 C4 C2 109.7(8) . . ?
O22 C4 O1 124.8(9) . . ?
O22 C4 C2 125.4(10) . . ?
C01C C5 H5A 111.6 . . ?
C01C C5 H5B 111.6 . . ?
C2 C5 C01C 101.1(5) . . ?
C2 C5 H5A 111.6 . . ?
C2 C5 H5B 111.6 . . ?
H5A C5 H5B 109.4 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C1 H1A 109.5 . . ?
C9 C1 H1B 109.5 . . ?
C9 C1 H1C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C3 H3A 109.5 . . ?
C9 C3 H3B 109.5 . . ?
C9 C3 H3C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C6 H6A 109.5 . . ?
C9 C6 H6B 109.5 . . ?
C9 C6 H6C 109.5 . . ?
C1 C9 C017 111.9(4) . . ?
C3 C9 C017 109.0(4) . . ?
C3 C9 C1 111.4(5) . . ?
C6 C9 C017 97.5(4) . . ?
C6 C9 C1 113.2(5) . . ?
C6 C9 C3 113.1(5) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C8 H8A 109.5 . . ?
C12 C8 H8B 109.5 . . ?
C12 C8 H8C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C10 H10A 109.5 . . ?
C12 C10 H10B 109.5 . . ?
C12 C10 H10C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C7 H7A 109.5 . . ?
C12 C7 H7B 109.5 . . ?
C12 C7 H7C 109.5 . . ?
C8 C12 C00D 109.0(11) . . ?
C8 C12 C7 107.0(12) . . ?
C10 C12 C00D 109.9(12) . . ?
C10 C12 C8 111.5(12) . . ?
C10 C12 C7 113.7(13) . . ?
C7 C12 C00D 105.4(11) . . ?
C00S C11 H11A 109.5 . . ?
C00S C11 H11B 109.5 . . ?
C00S C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C00S C13 H13A 109.5 . . ?
C00S C13 H13B 109.5 . . ?
C00S C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C00S C16 H16A 109.5 . . ?
C00S C16 H16B 109.5 . . ?
C00S C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01B C18 H18A 109.5 . . ?
C01B C18 H18B 109.5 . . ?
C01B C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C01B C17 H17A 109.5 . . ?
C01B C17 H17B 109.5 . . ?
C01B C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C01B C19 H19A 109.5 . . ?
C01B C19 H19B 109.5 . . ?
C01B C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 111.0 . . ?
O1 C20 H20B 111.0 . . ?
O1 C20 C22 103.6(5) . . ?
H20A C20 H20B 109.0 . . ?
C22 C20 H20A 111.0 . . ?
C22 C20 H20B 111.0 . . ?
C01D C21 H21A 109.5 . . ?
C01D C21 H21B 109.5 . . ?
C01D C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00A C00C C00G -4.4(3) . . . . ?
O001 C00A C00C C00L -177.2(2) . . . . ?
O002 C010 C011 C014 -0.7(4) . . . . ?
O002 C010 C011 C015 -174.6(2) . . . . ?
O003 C01C C01N C01O -177.5(3) . . . . ?
O003 C01C C5 C2 -64.2(6) . . . . ?
O004 C00I C00U C00M -178.0(2) . . . . ?
O004 C00I C00U C014 6.6(4) . . . . ?
O005 C00W C01A C01F 107.0(3) . . . . ?
O006 C00W C01A C01F -72.2(4) . . . . ?
C007 C00A C00C C00G 169.4(2) . . . . ?
C007 C00A C00C C00L -3.4(3) . . . . ?
C007 C00P C00T C00L 0.0(4) . . . . ?
C007 C00P C00T C01B -178.5(2) . . . . ?
C008 C00B C00G C00C -63.0(3) . . . . ?
C008 C00B C00O O003 179.2(2) . . . . ?
C008 C00B C00O C00K 2.0(3) . . . . ?
C008 C00D C00F C00K 1.3(4) . . . . ?
C008 C00D C019 C01R 9.5(6) . . . . ?
C008 C00D C019 C01S 130.0(4) . . . . ?
C008 C00D C019 C01V -108.9(4) . . . . ?
C008 C00D C12 C8 -64.4(8) . . . . ?
C008 C00D C12 C10 58.1(8) . . . . ?
C008 C00D C12 C7 -179.0(6) . . . . ?
O009 C00N C01O C01N -50.1(9) . . . . ?
C00A O001 C00R C00V 53.4(3) . . . . ?
C00A C007 C00P C00T -1.7(3) . . . . ?
C00A C007 C00Q C00H 76.9(3) . . . . ?
C00A C00C C00G C00B -74.8(3) . . . . ?
C00A C00C C00L C00T 1.7(4) . . . . ?
C00B C008 C00D C00F -1.1(3) . . . . ?
C00B C008 C00D C019 175.5(3) . . . . ?
C00B C008 C00D C12 -172.4(4) . . . . ?
C00C C00L C00T C00P 0.0(4) . . . . ?
C00C C00L C00T C01B 178.5(2) . . . . ?
C00D C008 C00B C00G 175.6(2) . . . . ?
C00D C008 C00B C00O -0.5(3) . . . . ?
C00D C00F C00K C00O 0.2(4) . . . . ?
C00D C00F C00K C00Y -176.8(2) . . . . ?
C00E C00H C00I O004 178.0(2) . . . . ?
C00E C00H C00I C00U -2.7(4) . . . . ?
C00E C00H C00Q C007 59.3(3) . . . . ?
C00E C00J C00M C00U -1.0(4) . . . . ?
C00E C00J C00S C01E -156.3(6) . . . . ?
C00E C00J C00S C01G 83.6(4) . . . . ?
C00E C00J C00S C01P -42.8(4) . . . . ?
C00E C00J C00S C11 -8.6(5) . . . . ?
C00E C00J C00S C13 101.0(5) . . . . ?
C00E C00J C00S C16 -142.7(8) . . . . ?
C00F C00D C019 C01R -173.8(4) . . . . ?
C00F C00D C019 C01S -53.3(5) . . . . ?
C00F C00D C019 C01V 67.7(5) . . . . ?
C00F C00D C12 C8 125.5(7) . . . . ?
C00F C00D C12 C10 -112.0(7) . . . . ?
C00F C00D C12 C7 10.9(9) . . . . ?
C00F C00K C00O O003 -179.0(2) . . . . ?
C00F C00K C00O C00B -1.9(4) . . . . ?
C00F C00K C00Y C00X 61.1(3) . . . . ?
C00G C00B C00O O003 3.2(3) . . . . ?
C00G C00B C00O C00K -173.9(2) . . . . ?
C00G C00C C00L C00T -171.1(2) . . . . ?
C00H C00E C00J C00M 0.9(4) . . . . ?
C00H C00E C00J C00S -178.8(2) . . . . ?
C00H C00I C00U C00M 2.7(4) . . . . ?
C00H C00I C00U C014 -172.7(2) . . . . ?
C00I O004 C01H C01F -171.0(3) . . . . ?
C00I C00H C00Q C007 -116.7(3) . . . . ?
C00I C00U C014 C011 112.4(3) . . . . ?
C00J C00E C00H C00I 0.9(4) . . . . ?
C00J C00E C00H C00Q -175.3(2) . . . . ?
C00J C00M C00U C00I -0.8(4) . . . . ?
C00J C00M C00U C014 174.7(2) . . . . ?
C00L C00C C00G C00B 97.8(3) . . . . ?
C00L C00T C01B C01Q -35.4(4) . . . . ?
C00L C00T C01B C01T 79.0(4) . . . . ?
C00L C00T C01B C01X -165.0(3) . . . . ?
C00L C00T C01B C18 -117.4(5) . . . . ?
C00L C00T C01B C17 129.9(6) . . . . ?
C00L C00T C01B C19 -6.4(7) . . . . ?
C00M C00J C00S C01E 24.0(6) . . . . ?
C00M C00J C00S C01G -96.1(4) . . . . ?
C00M C00J C00S C01P 137.4(3) . . . . ?
C00M C00J C00S C11 171.7(4) . . . . ?
C00M C00J C00S C13 -78.7(5) . . . . ?
C00M C00J C00S C16 37.6(8) . . . . ?
C00M C00U C014 C011 -62.9(3) . . . . ?
C00N O009 C01D C21 -175.2(7) . . . . ?
C00O O003 C01C C01N -178.6(3) . . . . ?
C00O O003 C01C C5 -161.6(4) . . . . ?
C00O C00B C00G C00C 112.9(2) . . . . ?
C00O C00K C00Y C00X -115.8(3) . . . . ?
C00P C007 C00A O001 177.1(2) . . . . ?
C00P C007 C00A C00C 3.4(3) . . . . ?
C00P C007 C00Q C00H -95.9(3) . . . . ?
C00P C00T C01B C01Q 143.1(3) . . . . ?
C00P C00T C01B C01T -102.5(3) . . . . ?
C00P C00T C01B C01X 13.5(4) . . . . ?
C00P C00T C01B C18 61.1(6) . . . . ?
C00P C00T C01B C17 -51.6(7) . . . . ?
C00P C00T C01B C19 172.1(6) . . . . ?
C00Q C007 C00A O001 4.2(3) . . . . ?
C00Q C007 C00A C00C -169.5(2) . . . . ?
C00Q C007 C00P C00T 171.3(2) . . . . ?
C00Q C00H C00I O004 -6.0(4) . . . . ?
C00Q C00H C00I C00U 173.3(2) . . . . ?
C00R O001 C00A C007 84.6(3) . . . . ?
C00R O001 C00A C00C -101.5(2) . . . . ?
C00S C00J C00M C00U 178.7(2) . . . . ?
C00W O005 C01I C01L 171.9(3) . . . . ?
C00W O005 C15 C14 155.8(10) . . . . ?
C00W C01A C01F C01H -173.3(3) . . . . ?
C00X C010 C011 C014 172.6(2) . . . . ?
C00X C010 C011 C015 -1.4(4) . . . . ?
C00X C012 C017 C015 0.4(4) . . . . ?
C00X C012 C017 C01K -174.5(3) . . . . ?
C00X C012 C017 C9 179.6(4) . . . . ?
C00Y C00K C00O O003 -2.2(4) . . . . ?
C00Y C00K C00O C00B 175.0(2) . . . . ?
C00Y C00X C010 O002 1.0(3) . . . . ?
C00Y C00X C010 C011 -172.4(2) . . . . ?
C00Y C00X C012 C017 172.9(2) . . . . ?
C010 O002 C013 C016 -58.7(3) . . . . ?
C010 C00X C00Y C00K 72.2(3) . . . . ?
C010 C00X C012 C017 -1.0(4) . . . . ?
C010 C011 C014 C00U -70.4(3) . . . . ?
C010 C011 C015 C017 0.7(4) . . . . ?
C011 C015 C017 C012 -0.2(4) . . . . ?
C011 C015 C017 C01K 173.8(3) . . . . ?
C011 C015 C017 C9 -179.7(3) . . . . ?
C012 C00X C00Y C00K -101.6(3) . . . . ?
C012 C00X C010 O002 174.9(2) . . . . ?
C012 C00X C010 C011 1.5(4) . . . . ?
C012 C017 C01K C01M -57.3(5) . . . . ?
C012 C017 C01K C01U 65.1(5) . . . . ?
C012 C017 C01K C01W -175.8(3) . . . . ?
C012 C017 C9 C1 -117.6(5) . . . . ?
C012 C017 C9 C3 118.9(5) . . . . ?
C012 C017 C9 C6 1.2(7) . . . . ?
C013 O002 C010 C00X 103.9(3) . . . . ?
C013 O002 C010 C011 -82.6(3) . . . . ?
C014 C011 C015 C017 -173.3(3) . . . . ?
C015 C011 C014 C00U 103.3(3) . . . . ?
C015 C017 C01K C01M 128.5(4) . . . . ?
C015 C017 C01K C01U -109.0(4) . . . . ?
C015 C017 C01K C01W 10.0(6) . . . . ?
C015 C017 C9 C1 61.7(5) . . . . ?
C015 C017 C9 C3 -61.9(5) . . . . ?
C015 C017 C9 C6 -179.5(4) . . . . ?
O018 C00N C01O C01N 132.1(9) . . . . ?
C019 C00D C00F C00K -175.7(3) . . . . ?
C01A C01F C01H O004 -57.3(4) . . . . ?
C01C O003 C00O C00B 87.1(3) . . . . ?
C01C O003 C00O C00K -95.7(3) . . . . ?
C01C C01N C01O C00N 172.2(5) . . . . ?
C01D O009 C00N O018 -0.4(13) . . . . ?
C01D O009 C00N C01O -178.2(5) . . . . ?
C01H O004 C00I C00H -91.2(3) . . . . ?
C01H O004 C00I C00U 89.4(3) . . . . ?
C01I O005 C00W O006 -2.6(4) . . . . ?
C01I O005 C00W C01A 178.3(3) . . . . ?
C15 O005 C00W O006 13.0(9) . . . . ?
C15 O005 C00W C01A -166.2(8) . . . . ?
C4 O1 C20 C22 159.1(7) . . . . ?
C4 C2 C5 C01C -169.2(5) . . . . ?
C5 C2 C4 O1 178.0(6) . . . . ?
C5 C2 C4 O22 -0.1(13) . . . . ?
C12 C00D C00F C00K 171.1(5) . . . . ?
C20 O1 C4 C2 173.3(5) . . . . ?
C20 O1 C4 O22 -8.6(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_mo_ie79_0m
_database_code_depnum_ccdc_archive 'CCDC 2204926'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_mo_ie79_0m          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.68 eA-3
RESPONSE: The peak is likely the result of absorption correction because the only crystal showed very poor diffraction
;
# Added during the CSD deposition process: Friday 02 September 2022 10:28 AM
# end Validation Reply Form

_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H78 N6 O8, 2.82(C H4 O)'
_chemical_formula_sum            'C70.82 H89.28 N6 O10.82'
_chemical_formula_weight         1197.72
_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'
N N 0.0061 0.0033 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6183(7)
_cell_length_b                   17.5853(10)
_cell_length_c                   18.1084(10)
_cell_angle_alpha                116.217(2)
_cell_angle_beta                 98.958(2)
_cell_angle_gamma                99.748(2)
_cell_volume                     3701.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    230.0
_cell_measurement_theta_max      26.397
_cell_measurement_theta_min      2.285
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.8762.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1286
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51521
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.758
_diffrn_ambient_temperature      230.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9887
_reflns_number_total             13063
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.684
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13063
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0852
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+3.2650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2495
_refine_ls_wR_factor_ref         0.2685
_refine_special_details          SQUEEZE
_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 O(H) groups
2. Restrained distances
 N01J-N01Q
 1.3 with sigma of 0.005
 C1-C7
 2.55 with sigma of 0.01
 C0-C1
 2.5 with sigma of 0.01
 C15-C12
 1.52 with sigma of 0.01
 C15-C13
 2.5 with sigma of 0.01
 C13-C14
 2.55 with sigma of 0.01
 C14-C15
 2.5 with sigma of 0.01
 C8-C11 = C8-C10
 1.52 with sigma of 0.01
 C14-C12
 1.52 with sigma of 0.01
 C17-C19
 2.5 with sigma of 0.01
 C1A-C16
 2.55 with sigma of 0.01
 C5-C01G \\sim C01G-C0 \\sim C6-C01G \\sim C1-C01G \\sim C3-C01G \\sim C7-C01G
 with sigma of 0.01
 C17-C01K \\sim C1A-C01K \\sim C19-C01K \\sim C16-C01K \\sim C1B-C01K \\sim
C18-C01K
 with sigma of 0.01
 O01F-C02A \\sim O02F-C4 \\sim O2-C2
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C6) = Uanis(C0) = Uanis(C5) = Uanis(C7) = Uanis(C3)
Uanis(C8) = Uanis(C10) = Uanis(C9) = Uanis(C11) = Uanis(C12) = Uanis(C13) =
Uanis(C14) = Uanis(C15)
Uanis(C19) = Uanis(C16) = Uanis(C1A) = Uanis(C17) = Uanis(C18) = Uanis(C1B)
Uanis(N010) = Uanis(N01J) = Uanis(N01Q)
4. Others
 Fixed Sof: C8(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C9(0.5) H9A(0.5)
 H9B(0.5) H9C(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C0(0.5) H0A(0.5)
 H0B(0.5) H0C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C18(0.5) H18A(0.5)
 H18B(0.5) H18C(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) O02F(0.5) H02G(0.5)
 O2(0.32) H2A(0.32) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C2(0.32) H2B(0.32)
 H2C(0.32) H2D(0.32) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5)
 H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C12(0.5) C13(0.5)
 H13A(0.5) H13B(0.5) H13C(0.5) C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5)
 H15A(0.5) H15B(0.5) H15C(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 Fixed X: C12(1.19501)
 Fixed Y: C12(0.92858)
 Fixed Z: C12(0.663541)
5.a Riding coordinates:
 C01Z(H1,H,HA), O2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00U(H00C,H00D), C00Y(H00E,H00G), C012(H01A,H01B), C013(H01C,
 H01D), C01A(H01E,H01F), C01B(H01G,H01H), C01C(H01I,H01J), C01E(H01L,H01M),
 C01O(H01O,H01P)
5.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00Q(H00Q), C00R(H00R), C00T(H00T), C00V(H00V),
 C00X(H00X), C014(H014), C01D(H01K), C01L(H01N), C01U(H01Z), C01V(H01),
 C020(H020), C023(H023), C024(H024), C026(H026), C029(H029), C02B(H02B),
 C02C(H02C), C02E(H02E)
5.d Idealised Me refined as rotating group:
 C01P(H01Q,H01R,H01S), C01R(H01T,H01U,H01V), C01S(H01W,H01X,H01Y), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C17(H17A,
 H17B,H17C), C0(H0A,H0B,H0C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C),
 C02A(H02A,H02D,H02F), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C2(H2B,H2C,H2D),
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC)
5.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O007(H007), O00F(H00F), O01F(H2), O02F(H02G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.75997(14) 0.72084(12) 0.24276(11) 0.0329(4) Uani 1 1 d . . . . .
O002 O 0.77702(14) 0.49303(12) 0.36136(12) 0.0332(4) Uani 1 1 d . . . . .
O003 O 0.89153(14) 0.66309(13) 0.36167(12) 0.0356(4) Uani 1 1 d . . . . .
O004 O 0.62943(14) 0.57049(13) 0.27984(13) 0.0378(5) Uani 1 1 d . . . . .
O005 O 0.76763(19) 0.61741(16) 0.08210(14) 0.0522(6) Uani 1 1 d . . . . .
O006 O 0.78684(19) 0.61927(17) -0.09570(15) 0.0574(6) Uani 1 1 d . . . . .
H006 H 0.841219 0.604868 -0.089268 0.086 Uiso 1 1 calc R U . . .
O007 O 0.7713(2) 0.72768(17) 0.05147(15) 0.0575(6) Uani 1 1 d . . . . .
H007 H 0.778358 0.691452 0.005310 0.086 Uiso 1 1 calc R U . . .
O008 O 0.8056(2) 0.37443(18) 0.21337(16) 0.0656(7) Uani 1 1 d . . . . .
N009 N 0.9740(2) 0.54663(18) 0.16650(17) 0.0461(6) Uani 1 1 d . . . . .
C00A C 0.96796(19) 0.72495(18) 0.43339(17) 0.0304(6) Uani 1 1 d . . . . .
C00B C 0.6711(2) 0.55252(18) 0.45549(18) 0.0318(6) Uani 1 1 d . . . . .
C00C C 0.7688(2) 0.55107(17) 0.44173(17) 0.0304(6) Uani 1 1 d . . . . .
C00D C 0.7471(2) 0.77794(17) 0.32148(16) 0.0296(6) Uani 1 1 d . . . . .
C00E C 1.00662(19) 0.70454(18) 0.49653(18) 0.0318(6) Uani 1 1 d . . . . .
O00F O 0.8586(3) 0.2996(2) 0.27598(19) 0.0814(10) Uani 1 1 d . . . . .
H00F H 0.868572 0.268994 0.228939 0.122 Uiso 1 1 calc R U . . .
C00G C 0.3841(2) 0.6326(2) 0.38654(18) 0.0361(6) Uani 1 1 d . . . . .
C00H C 0.4214(2) 0.6717(2) 0.34087(18) 0.0368(6) Uani 1 1 d . . . . .
H00H H 0.390091 0.712654 0.333844 0.044 Uiso 1 1 calc R U . . .
C00I C 0.6645(2) 0.61021(19) 0.53627(19) 0.0364(6) Uani 1 1 d . . . . .
H00I H 0.598702 0.611862 0.545631 0.044 Uiso 1 1 calc R U . . .
N00J N 1.0405(2) 0.4432(2) 0.10118(18) 0.0537(7) Uani 1 1 d . . . . .
C00K C 0.8330(2) 0.83461(17) 0.38870(17) 0.0302(6) Uani 1 1 d . . . . .
C00L C 0.9975(2) 0.81002(18) 0.44505(17) 0.0321(6) Uani 1 1 d . . . . .
C00M C 0.5142(2) 0.55118(19) 0.36223(18) 0.0339(6) Uani 1 1 d . . . . .
C00N C 0.6476(2) 0.77522(18) 0.33290(17) 0.0312(6) Uani 1 1 d . . . . .
C00O C 0.5034(2) 0.65244(19) 0.30509(17) 0.0334(6) Uani 1 1 d . . . . .
C00P C 0.54704(19) 0.58955(18) 0.31404(17) 0.0328(6) Uani 1 1 d . . . . .
C00Q C 0.4324(2) 0.5727(2) 0.39630(18) 0.0370(6) Uani 1 1 d . . . . .
H00Q H 0.408507 0.545754 0.427262 0.044 Uiso 1 1 calc R U . . .
C00R C 0.6370(2) 0.83415(19) 0.41132(18) 0.0359(6) Uani 1 1 d . . . . .
H00R H 0.570155 0.834380 0.418451 0.043 Uiso 1 1 calc R U . . .
C00S C 0.9636(2) 0.61599(19) 0.49030(19) 0.0344(6) Uani 1 1 d . . . . .
H00A H 1.009933 0.608767 0.532475 0.041 Uiso 1 1 calc R U . . .
H00B H 0.959684 0.568970 0.433529 0.041 Uiso 1 1 calc R U . . .
C00T C 1.0797(2) 0.77061(19) 0.56986(18) 0.0362(6) Uani 1 1 d . . . . .
H00T H 1.107556 0.756919 0.611871 0.043 Uiso 1 1 calc R U . . .
C00U C 0.9428(2) 0.83370(19) 0.38150(18) 0.0346(6) Uani 1 1 d . . . . .
H00C H 0.941167 0.790682 0.323509 0.041 Uiso 1 1 calc R U . . .
H00D H 0.980911 0.891807 0.392585 0.041 Uiso 1 1 calc R U . . .
C00V C 0.8182(2) 0.89043(18) 0.46663(18) 0.0354(6) Uani 1 1 d . . . . .
H00V H 0.876279 0.928115 0.512340 0.042 Uiso 1 1 calc R U . . .
N00W N 1.0532(2) 0.5129(2) 0.17537(18) 0.0557(7) Uani 1 1 d . . . . .
C00X C 0.8461(2) 0.66344(19) 0.58552(18) 0.0370(6) Uani 1 1 d . . . . .
H00X H 0.905874 0.701116 0.629424 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.5524(2) 0.70483(19) 0.26626(18) 0.0355(6) Uani 1 1 d . . . . .
H00E H 0.503239 0.732355 0.248861 0.043 Uiso 1 1 calc R U . . .
H00G H 0.571943 0.665889 0.215759 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.8570(2) 0.60857(18) 0.50592(18) 0.0326(6) Uani 1 1 d . . . . .
N010 N 0.5835(3) 0.4068(3) 0.0534(2) 0.0797(7) Uani 1 1 d . . . . .
C011 C 0.7502(2) 0.66517(19) 0.60331(19) 0.0381(6) Uani 1 1 d . . . . .
C012 C 0.7516(2) 0.7557(2) 0.18568(18) 0.0404(7) Uani 1 1 d . . . . .
H01A H 0.804935 0.811360 0.209584 0.048 Uiso 1 1 calc R U . . .
H01B H 0.684017 0.767502 0.177578 0.048 Uiso 1 1 calc R U . . .
C013 C 0.5734(2) 0.49520(19) 0.38452(19) 0.0352(6) Uani 1 1 d . . . . .
H01C H 0.591455 0.454691 0.333916 0.042 Uiso 1 1 calc R U . . .
H01D H 0.529669 0.460047 0.402670 0.042 Uiso 1 1 calc R U . . .
C014 C 1.0698(2) 0.8738(2) 0.51932(19) 0.0386(7) Uani 1 1 d . . . . .
H014 H 1.090635 0.931121 0.526972 0.046 Uiso 1 1 calc R U . . .
C015 C 0.7201(2) 0.89245(19) 0.47934(18) 0.0372(6) Uani 1 1 d . . . . .
C016 C 1.1130(2) 0.8561(2) 0.58343(19) 0.0398(7) Uani 1 1 d . . . . .
C017 C 0.2964(2) 0.6564(2) 0.4295(2) 0.0441(7) Uani 1 1 d . . . . .
C018 C 0.9530(2) 0.4324(2) 0.0459(2) 0.0447(7) Uani 1 1 d . . . . .
C019 C 0.7640(2) 0.6914(2) 0.10130(19) 0.0410(7) Uani 1 1 d . . . . .
C01A C 0.6065(2) 0.4862(2) 0.2067(2) 0.0452(7) Uani 1 1 d . . . . .
H01E H 0.540190 0.449892 0.201715 0.054 Uiso 1 1 calc R U . . .
H01F H 0.659818 0.456979 0.213356 0.054 Uiso 1 1 calc R U . . .
C01B C 0.9215(3) 0.5950(2) 0.2983(2) 0.0490(8) Uani 1 1 d . . . . .
H01G H 0.862139 0.543098 0.265614 0.059 Uiso 1 1 calc R U . . .
H01H H 0.975423 0.578481 0.326013 0.059 Uiso 1 1 calc R U . . .
C01C C 0.7963(3) 0.4151(2) 0.3568(2) 0.0428(7) Uani 1 1 d . . . . .
H01I H 0.735804 0.380573 0.361912 0.051 Uiso 1 1 calc R U . . .
H01J H 0.854953 0.429714 0.404066 0.051 Uiso 1 1 calc R U . . .
C01D C 0.9106(3) 0.4989(2) 0.0881(2) 0.0473(8) Uani 1 1 d . . . . .
H01K H 0.849625 0.508968 0.066636 0.057 Uiso 1 1 calc R U . . .
C01E C 0.9611(3) 0.6224(2) 0.2387(2) 0.0474(8) Uani 1 1 d . . . . .
H01L H 0.912405 0.648305 0.218166 0.057 Uiso 1 1 calc R U . . .
H01M H 1.027478 0.667196 0.269068 0.057 Uiso 1 1 calc R U . . .
O01F O 0.9039(4) 0.1985(2) 0.1393(3) 0.1144(14) Uani 1 1 d D . . . .
H2 H 0.885870 0.144115 0.109619 0.172 Uiso 1 1 calc R U . . .
C01G C 0.7033(2) 0.9523(2) 0.5651(2) 0.0534(9) Uani 1 1 d D . . . .
C01H C 0.9164(3) 0.3611(2) -0.0426(2) 0.0510(8) Uani 1 1 d . . . . .
C01I C 0.8197(3) 0.3616(2) 0.2734(2) 0.0469(8) Uani 1 1 d . . . . .
N01J N 0.5013(3) 0.3766(2) -0.0101(2) 0.0797(7) Uani 1 1 d D . . . .
C01K C 0.7421(2) 0.7228(2) 0.6938(2) 0.0498(8) Uani 1 1 d D . . . .
C01L C 0.6409(3) 0.3505(3) 0.0398(2) 0.0575(9) Uani 1 1 d . . . . .
H01N H 0.705218 0.359479 0.074659 0.069 Uiso 1 1 calc R U . . .
C8 C 1.1796(5) 0.9321(5) 0.6695(5) 0.0615(8) Uani 0.5 1 d D . P A 2
C01N C 0.5873(3) 0.2766(3) -0.0354(2) 0.0574(9) Uani 1 1 d . . . . .
C01O C 0.6015(3) 0.4942(3) 0.1267(2) 0.0595(9) Uani 1 1 d . . . . .
H01O H 0.545457 0.520111 0.117897 0.071 Uiso 1 1 calc R U . . .
H01P H 0.666425 0.532840 0.132517 0.071 Uiso 1 1 calc R U . . .
C01P C 0.2480(3) 0.7174(3) 0.4064(3) 0.0678(11) Uani 1 1 d . . . . .
H01Q H 0.298745 0.773419 0.428811 0.102 Uiso 1 1 calc R U . . .
H01R H 0.189678 0.726699 0.430671 0.102 Uiso 1 1 calc R U . . .
H01S H 0.224745 0.691029 0.344827 0.102 Uiso 1 1 calc R U . . .
N01Q N 0.4999(3) 0.2948(2) -0.0633(2) 0.0797(7) Uani 1 1 d D . . . .
C01R C 0.3409(3) 0.7017(3) 0.5261(2) 0.0646(10) Uani 1 1 d . . . . .
H01T H 0.370729 0.662604 0.541280 0.097 Uiso 1 1 calc R U . . .
H01U H 0.286312 0.715885 0.554103 0.097 Uiso 1 1 calc R U . . .
H01V H 0.393853 0.755336 0.544080 0.097 Uiso 1 1 calc R U . . .
C01S C 0.2118(3) 0.5729(3) 0.4022(3) 0.0610(10) Uani 1 1 d . . . . .
H01W H 0.183979 0.543169 0.340836 0.091 Uiso 1 1 calc R U . . .
H01X H 0.157209 0.588345 0.429790 0.091 Uiso 1 1 calc R U . . .
H01Y H 0.240676 0.534161 0.418700 0.091 Uiso 1 1 calc R U . . .
C01T C 0.6084(3) 0.1919(3) -0.0813(2) 0.0608(10) Uani 1 1 d . . . . .
C01U C 0.9680(3) 0.2972(3) -0.0758(3) 0.0683(11) Uani 1 1 d . . . . .
H01Z H 1.028189 0.299123 -0.040835 0.082 Uiso 1 1 calc R U . . .
C01V C 0.8273(4) 0.3559(3) -0.0957(3) 0.0736(12) Uani 1 1 d . . . . .
H01 H 0.790802 0.398370 -0.074654 0.088 Uiso 1 1 calc R U . . .
C10 C 1.2638(7) 0.9934(5) 0.6605(5) 0.0615(8) Uani 0.5 1 d D . P A 2
H10A H 1.301247 1.041847 0.716378 0.092 Uiso 0.5 1 calc R U P A 2
H10B H 1.233112 1.016170 0.625289 0.092 Uiso 0.5 1 calc R U P A 2
H10C H 1.311013 0.961315 0.633953 0.092 Uiso 0.5 1 calc R U P A 2
C16 C 0.8313(6) 0.8070(6) 0.7467(6) 0.0654(10) Uani 0.5 1 d D . P B 2
H16A H 0.893498 0.791829 0.762618 0.098 Uiso 0.5 1 calc R U P B 2
H16B H 0.814008 0.845892 0.797753 0.098 Uiso 0.5 1 calc R U P B 2
H16C H 0.842587 0.836399 0.713134 0.098 Uiso 0.5 1 calc R U P B 2
C3 C 0.7916(6) 0.9806(10) 0.6426(6) 0.0705(11) Uani 0.5 1 d D . P C 1
H3A H 0.816225 0.930257 0.637159 0.106 Uiso 0.5 1 calc R U P C 1
H3B H 0.767322 1.004081 0.693756 0.106 Uiso 0.5 1 calc R U P C 1
H3C H 0.847383 1.025575 0.646306 0.106 Uiso 0.5 1 calc R U P C 1
C01Z C 0.7032(3) 0.5430(4) -0.1423(3) 0.0841(14) Uani 1 1 d . . . . .
H1 H 0.640004 0.557782 -0.130212 0.126 Uiso 1 1 d R U . . .
H H 0.714354 0.498682 -0.126302 0.126 Uiso 1 1 d R U . . .
HA H 0.697674 0.520282 -0.202792 0.126 Uiso 1 1 d R U . . .
C020 C 0.9328(4) 0.2308(3) -0.1592(3) 0.0864(15) Uani 1 1 d . . . . .
H020 H 0.969096 0.188286 -0.180814 0.104 Uiso 1 1 calc R U . . .
C9 C 1.2177(7) 0.9019(6) 0.7308(6) 0.0615(8) Uani 0.5 1 d . . P A 2
H9A H 1.250349 0.855506 0.703809 0.092 Uiso 0.5 1 calc R U P A 2
H9B H 1.160054 0.879635 0.747775 0.092 Uiso 0.5 1 calc R U P A 2
H9C H 1.267368 0.950860 0.780695 0.092 Uiso 0.5 1 calc R U P A 2
C17 C 0.6347(5) 0.7322(7) 0.7021(6) 0.0654(10) Uani 0.5 1 d D . P B 1
H17A H 0.606195 0.751881 0.663287 0.098 Uiso 0.5 1 calc R U P B 1
H17B H 0.638969 0.774919 0.760186 0.098 Uiso 0.5 1 calc R U P B 1
H17C H 0.590407 0.675767 0.688238 0.098 Uiso 0.5 1 calc R U P B 1
C023 C 0.8450(5) 0.2270(4) -0.2103(3) 0.0964(18) Uani 1 1 d . . . . .
H023 H 0.820873 0.181798 -0.267211 0.116 Uiso 1 1 calc R U . . .
C024 C 0.7918(5) 0.2892(4) -0.1787(3) 0.0980(17) Uani 1 1 d . . . . .
H024 H 0.730986 0.286062 -0.213858 0.118 Uiso 1 1 calc R U . . .
C0 C 0.6531(7) 1.0219(5) 0.5658(6) 0.0705(11) Uani 0.5 1 d D . P C 2
H0A H 0.699466 1.063720 0.557044 0.106 Uiso 0.5 1 calc R U P C 2
H0B H 0.637627 1.052225 0.620291 0.106 Uiso 0.5 1 calc R U P C 2
H0C H 0.589690 0.994898 0.520479 0.106 Uiso 0.5 1 calc R U P C 2
C026 C 0.5421(4) 0.1269(3) -0.1565(3) 0.0939(17) Uani 1 1 d . . . . .
H026 H 0.482813 0.137694 -0.179737 0.113 Uiso 1 1 calc R U . . .
C11 C 1.1080(6) 0.9904(5) 0.7092(5) 0.0615(8) Uani 0.5 1 d D . P A 2
H11A H 1.143034 1.033466 0.767950 0.092 Uiso 0.5 1 calc R U P A 2
H11B H 1.044912 0.953614 0.707250 0.092 Uiso 0.5 1 calc R U P A 2
H11C H 1.091470 1.020517 0.677052 0.092 Uiso 0.5 1 calc R U P A 2
C18 C 0.7314(7) 0.6679(6) 0.7396(5) 0.0654(10) Uani 0.5 1 d D . P B 2
H18A H 0.665298 0.623804 0.712910 0.098 Uiso 0.5 1 calc R U P B 2
H18B H 0.735483 0.705883 0.799041 0.098 Uiso 0.5 1 calc R U P B 2
H18C H 0.786540 0.639014 0.735938 0.098 Uiso 0.5 1 calc R U P B 2
C029 C 0.6488(5) 0.0291(4) -0.1674(4) 0.1047(18) Uani 1 1 d . . . . .
H029 H 0.661963 -0.025954 -0.196159 0.126 Uiso 1 1 calc R U . . .
C02A C 0.9595(5) 0.2353(5) 0.0998(4) 0.1113(19) Uani 1 1 d D . . . .
H02A H 0.929457 0.202547 0.038697 0.167 Uiso 1 1 calc R U . . .
H02D H 1.030528 0.233142 0.112436 0.167 Uiso 1 1 calc R U . . .
H02F H 0.957446 0.296043 0.120744 0.167 Uiso 1 1 calc R U . . .
C02B C 0.5605(5) 0.0454(4) -0.1991(4) 0.111(2) Uani 1 1 d . . . . .
H02B H 0.512697 0.001054 -0.249704 0.133 Uiso 1 1 calc R U . . .
C02C C 0.6964(4) 0.1752(4) -0.0512(4) 0.1006(18) Uani 1 1 d . . . . .
H02C H 0.744223 0.219605 -0.000614 0.121 Uiso 1 1 calc R U . . .
C1 C 0.6358(6) 0.8892(5) 0.5887(5) 0.0705(11) Uani 0.5 1 d D . P C 2
H1A H 0.571315 0.856859 0.544714 0.106 Uiso 0.5 1 calc R U P C 2
H1B H 0.621466 0.923512 0.642854 0.106 Uiso 0.5 1 calc R U P C 2
H1C H 0.672709 0.848173 0.593042 0.106 Uiso 0.5 1 calc R U P C 2
C02E C 0.7165(5) 0.0944(4) -0.0936(4) 0.122(2) Uani 1 1 d . . . . .
H02E H 0.777179 0.084480 -0.071313 0.146 Uiso 1 1 calc R U . . .
O02F O 0.8655(6) 0.0221(5) 0.0535(6) 0.106(2) Uiso 0.5 1 d D . P D 1
H02G H 0.805094 -0.008395 0.038115 0.158 Uiso 0.5 1 calc R U P D 1
O2 O 0.6760(12) -0.1052(10) -0.0447(10) 0.133(5) Uiso 0.32 1 d D . P E 2
H2A H 0.727625 -0.064068 -0.011755 0.200 Uiso 0.32 1 d R U P E 2
C4 C 0.9328(11) -0.0230(10) 0.0708(10) 0.132(5) Uiso 0.5 1 d D . P D 1
H4A H 0.957282 -0.053715 0.021024 0.198 Uiso 0.5 1 calc R U P D 1
H4B H 0.896839 -0.065217 0.085018 0.198 Uiso 0.5 1 calc R U P D 1
H4C H 0.990988 0.018506 0.118503 0.198 Uiso 0.5 1 calc R U P D 1
C2 C 0.6500(16) -0.1574(12) -0.0074(12) 0.109(6) Uiso 0.32 1 d D . P E 2
H2B H 0.620560 -0.218147 -0.051567 0.164 Uiso 0.32 1 calc R U P E 2
H2C H 0.599965 -0.137411 0.024153 0.164 Uiso 0.32 1 calc R U P E 2
H2D H 0.711417 -0.153123 0.031031 0.164 Uiso 0.32 1 calc R U P E 2
C5 C 0.6910(8) 1.0372(5) 0.5597(6) 0.0705(11) Uani 0.5 1 d D . P C 1
H5A H 0.755616 1.067079 0.556383 0.106 Uiso 0.5 1 calc R U P C 1
H5B H 0.672826 1.076316 0.610135 0.106 Uiso 0.5 1 calc R U P C 1
H5C H 0.637071 1.020679 0.509357 0.106 Uiso 0.5 1 calc R U P C 1
C6 C 0.5982(6) 0.9193(6) 0.5782(5) 0.0705(11) Uani 0.5 1 d D . P C 1
H6A H 0.543926 0.928737 0.544363 0.106 Uiso 0.5 1 calc R U P C 1
H6B H 0.599646 0.951491 0.638020 0.106 Uiso 0.5 1 calc R U P C 1
H6C H 0.585209 0.857031 0.560612 0.106 Uiso 0.5 1 calc R U P C 1
C7 C 0.8093(6) 0.9942(9) 0.6344(6) 0.0705(11) Uani 0.5 1 d D . P C 2
H7A H 0.843323 0.948613 0.629472 0.106 Uiso 0.5 1 calc R U P C 2
H7B H 0.797413 1.021953 0.690700 0.106 Uiso 0.5 1 calc R U P C 2
H7C H 0.852638 1.037948 0.626045 0.106 Uiso 0.5 1 calc R U P C 2
C12 C 1.195011 0.928580 0.663541 0.0615(8) Uani 0.5 1 d D . P A 1
C13 C 1.2497(6) 0.8931(6) 0.7192(6) 0.0615(8) Uani 0.5 1 d D . P A 1
H13A H 1.198413 0.861551 0.734615 0.092 Uiso 0.5 1 calc R U P A 1
H13B H 1.297305 0.942041 0.770453 0.092 Uiso 0.5 1 calc R U P A 1
H13C H 1.287400 0.853650 0.686968 0.092 Uiso 0.5 1 calc R U P A 1
C14 C 1.2814(6) 0.9718(5) 0.6369(5) 0.0615(8) Uani 0.5 1 d D . P A 1
H14A H 1.315000 0.928176 0.604972 0.092 Uiso 0.5 1 calc R U P A 1
H14B H 1.331613 1.019403 0.687403 0.092 Uiso 0.5 1 calc R U P A 1
H14C H 1.251671 0.994773 0.601528 0.092 Uiso 0.5 1 calc R U P A 1
C15 C 1.1458(5) 0.9983(5) 0.7167(5) 0.0615(8) Uani 0.5 1 d D . P A 1
H15A H 1.117841 1.024167 0.683535 0.092 Uiso 0.5 1 calc R U P A 1
H15B H 1.197537 1.043793 0.767605 0.092 Uiso 0.5 1 calc R U P A 1
H15C H 1.090767 0.971480 0.732835 0.092 Uiso 0.5 1 calc R U P A 1
C19 C 0.8176(7) 0.8139(5) 0.7317(6) 0.0654(10) Uani 0.5 1 d D . P B 1
H19A H 0.886513 0.807558 0.728720 0.098 Uiso 0.5 1 calc R U P B 1
H19B H 0.817577 0.848832 0.790761 0.098 Uiso 0.5 1 calc R U P B 1
H19C H 0.796705 0.842991 0.699627 0.098 Uiso 0.5 1 calc R U P B 1
C1A C 0.6387(5) 0.7499(7) 0.6869(6) 0.0654(10) Uani 0.5 1 d D . P B 2
H1AA H 0.640356 0.785196 0.658186 0.098 Uiso 0.5 1 calc R U P B 2
H1AB H 0.630481 0.783911 0.743662 0.098 Uiso 0.5 1 calc R U P B 2
H1AC H 0.581313 0.697473 0.654728 0.098 Uiso 0.5 1 calc R U P B 2
C1B C 0.7789(7) 0.6782(6) 0.7459(5) 0.0654(10) Uani 0.5 1 d D . P B 1
H1BA H 0.734266 0.619137 0.721310 0.098 Uiso 0.5 1 calc R U P B 1
H1BB H 0.776476 0.712163 0.804446 0.098 Uiso 0.5 1 calc R U P B 1
H1BC H 0.849193 0.675411 0.744480 0.098 Uiso 0.5 1 calc R U P B 1


_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
O001 C00D 1.394(3) . ?
O001 C012 1.416(3) . ?
O002 C00C 1.396(3) . ?
O002 C01C 1.408(3) . ?
O003 C00A 1.379(3) . ?
O003 C01B 1.420(4) . ?
O004 C00P 1.384(3) . ?
O004 C01A 1.424(4) . ?
O005 C019 1.201(4) . ?
O006 H006 0.8300 . ?
O006 C01Z 1.411(5) . ?
O007 H007 0.8300 . ?
O007 C019 1.322(4) . ?
O008 C01I 1.197(4) . ?
N009 N00W 1.336(4) . ?
N009 C01D 1.336(4) . ?
N009 C01E 1.460(4) . ?
C00A C00E 1.397(4) . ?
C00A C00L 1.391(4) . ?
C00B C00C 1.393(4) . ?
C00B C00I 1.392(4) . ?
C00B C013 1.519(4) . ?
C00C C00Z 1.390(4) . ?
C00D C00K 1.390(4) . ?
C00D C00N 1.397(4) . ?
C00E C00S 1.515(4) . ?
C00E C00T 1.392(4) . ?
O00F H00F 0.8300 . ?
O00F C01I 1.307(4) . ?
C00G C00H 1.389(4) . ?
C00G C00Q 1.391(4) . ?
C00G C017 1.543(4) . ?
C00H H00H 0.9400 . ?
C00H C00O 1.394(4) . ?
C00I H00I 0.9400 . ?
C00I C011 1.382(4) . ?
N00J N00W 1.318(4) . ?
N00J C018 1.357(4) . ?
C00K C00U 1.524(4) . ?
C00K C00V 1.388(4) . ?
C00L C00U 1.521(4) . ?
C00L C014 1.384(4) . ?
C00M C00P 1.399(4) . ?
C00M C00Q 1.384(4) . ?
C00M C013 1.516(4) . ?
C00N C00R 1.388(4) . ?
C00N C00Y 1.523(4) . ?
C00O C00P 1.397(4) . ?
C00O C00Y 1.516(4) . ?
C00Q H00Q 0.9400 . ?
C00R H00R 0.9400 . ?
C00R C015 1.380(4) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S C00Z 1.517(4) . ?
C00T H00T 0.9400 . ?
C00T C016 1.391(4) . ?
C00U H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00V H00V 0.9400 . ?
C00V C015 1.395(4) . ?
C00X H00X 0.9400 . ?
C00X C00Z 1.384(4) . ?
C00X C011 1.396(4) . ?
C00Y H00E 0.9800 . ?
C00Y H00G 0.9800 . ?
N010 N01J 1.310(5) . ?
N010 C01L 1.326(5) . ?
N010 C01O 1.467(5) . ?
C011 C01K 1.534(4) . ?
C012 H01A 0.9800 . ?
C012 H01B 0.9800 . ?
C012 C019 1.504(4) . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C014 H014 0.9400 . ?
C014 C016 1.399(4) . ?
C015 C01G 1.523(4) . ?
C016 C8 1.532(7) . ?
C016 C12 1.535(3) . ?
C017 C01P 1.520(5) . ?
C017 C01R 1.527(5) . ?
C017 C01S 1.529(5) . ?
C018 C01D 1.364(5) . ?
C018 C01H 1.467(5) . ?
C01A H01E 0.9800 . ?
C01A H01F 0.9800 . ?
C01A C01O 1.507(5) . ?
C01B H01G 0.9800 . ?
C01B H01H 0.9800 . ?
C01B C01E 1.497(5) . ?
C01C H01I 0.9800 . ?
C01C H01J 0.9800 . ?
C01C C01I 1.504(5) . ?
C01D H01K 0.9400 . ?
C01E H01L 0.9800 . ?
C01E H01M 0.9800 . ?
O01F H2 0.8300 . ?
O01F C02A 1.384(6) . ?
C01G C3 1.522(7) . ?
C01G C0 1.496(6) . ?
C01G C1 1.568(6) . ?
C01G C5 1.573(7) . ?
C01G C6 1.546(6) . ?
C01G C7 1.568(6) . ?
C01H C01U 1.386(6) . ?
C01H C01V 1.388(6) . ?
N01J N01Q 1.325(4) . ?
C01K C16 1.536(6) . ?
C01K C17 1.522(6) . ?
C01K C18 1.530(6) . ?
C01K C19 1.532(6) . ?
C01K C1A 1.564(6) . ?
C01K C1B 1.547(6) . ?
C01L H01N 0.9400 . ?
C01L C01N 1.373(5) . ?
C8 C10 1.516(8) . ?
C8 C9 1.489(11) . ?
C8 C11 1.557(8) . ?
C01N N01Q 1.364(5) . ?
C01N C01T 1.455(6) . ?
C01O H01O 0.9800 . ?
C01O H01P 0.9800 . ?
C01P H01Q 0.9700 . ?
C01P H01R 0.9700 . ?
C01P H01S 0.9700 . ?
C01R H01T 0.9700 . ?
C01R H01U 0.9700 . ?
C01R H01V 0.9700 . ?
C01S H01W 0.9700 . ?
C01S H01X 0.9700 . ?
C01S H01Y 0.9700 . ?
C01T C026 1.367(6) . ?
C01T C02C 1.369(6) . ?
C01U H01Z 0.9400 . ?
C01U C020 1.378(6) . ?
C01V H01 0.9400 . ?
C01V C024 1.376(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C01Z H1 0.9698 . ?
C01Z H 0.9705 . ?
C01Z HA 0.9702 . ?
C020 H020 0.9400 . ?
C020 C023 1.365(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C023 H023 0.9400 . ?
C023 C024 1.376(8) . ?
C024 H024 0.9400 . ?
C0 H0A 0.9700 . ?
C0 H0B 0.9700 . ?
C0 H0C 0.9700 . ?
C026 H026 0.9400 . ?
C026 C02B 1.383(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C029 H029 0.9400 . ?
C029 C02B 1.380(8) . ?
C029 C02E 1.362(8) . ?
C02A H02A 0.9700 . ?
C02A H02D 0.9700 . ?
C02A H02F 0.9700 . ?
C02B H02B 0.9400 . ?
C02C H02C 0.9400 . ?
C02C C02E 1.384(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C02E H02E 0.9400 . ?
O02F H02G 0.8300 . ?
O02F C4 1.395(9) . ?
O2 H2A 0.8298 . ?
O2 C2 1.391(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C12 C13 1.561(8) . ?
C12 C14 1.546(6) . ?
C12 C15 1.522(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B H1BC 0.9700 . ?

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
C00D O001 C012 111.7(2) . . ?
C00C O002 C01C 112.8(2) . . ?
C00A O003 C01B 117.0(2) . . ?
C00P O004 C01A 114.9(2) . . ?
C01Z O006 H006 109.5 . . ?
C019 O007 H007 109.5 . . ?
N00W N009 C01E 120.8(3) . . ?
C01D N009 N00W 111.2(3) . . ?
C01D N009 C01E 127.8(3) . . ?
O003 C00A C00E 120.4(2) . . ?
O003 C00A C00L 118.2(2) . . ?
C00L C00A C00E 121.1(2) . . ?
C00C C00B C013 121.8(2) . . ?
C00I C00B C00C 118.2(2) . . ?
C00I C00B C013 120.0(2) . . ?
C00B C00C O002 119.1(2) . . ?
C00Z C00C O002 120.1(2) . . ?
C00Z C00C C00B 120.7(2) . . ?
O001 C00D C00N 119.5(2) . . ?
C00K C00D O001 119.9(2) . . ?
C00K C00D C00N 120.6(2) . . ?
C00A C00E C00S 121.5(2) . . ?
C00T C00E C00A 118.2(3) . . ?
C00T C00E C00S 120.0(2) . . ?
C01I O00F H00F 109.5 . . ?
C00H C00G C00Q 117.5(3) . . ?
C00H C00G C017 122.6(3) . . ?
C00Q C00G C017 119.8(3) . . ?
C00G C00H H00H 118.8 . . ?
C00G C00H C00O 122.3(3) . . ?
C00O C00H H00H 118.8 . . ?
C00B C00I H00I 118.5 . . ?
C011 C00I C00B 123.0(3) . . ?
C011 C00I H00I 118.5 . . ?
N00W N00J C018 109.6(3) . . ?
C00D C00K C00U 122.3(2) . . ?
C00V C00K C00D 118.9(2) . . ?
C00V C00K C00U 118.7(2) . . ?
C00A C00L C00U 120.0(2) . . ?
C014 C00L C00A 118.6(2) . . ?
C014 C00L C00U 121.1(2) . . ?
C00P C00M C013 121.0(2) . . ?
C00Q C00M C00P 118.2(3) . . ?
C00Q C00M C013 120.5(3) . . ?
C00D C00N C00Y 122.6(2) . . ?
C00R C00N C00D 118.2(2) . . ?
C00R C00N C00Y 119.0(2) . . ?
C00H C00O C00P 118.1(3) . . ?
C00H C00O C00Y 121.4(3) . . ?
C00P C00O C00Y 120.2(2) . . ?
O004 C00P C00M 119.9(2) . . ?
O004 C00P C00O 118.8(2) . . ?
C00O C00P C00M 121.2(3) . . ?
C00G C00Q H00Q 118.7 . . ?
C00M C00Q C00G 122.6(3) . . ?
C00M C00Q H00Q 118.7 . . ?
C00N C00R H00R 118.5 . . ?
C015 C00R C00N 123.1(3) . . ?
C015 C00R H00R 118.5 . . ?
C00E C00S H00A 109.5 . . ?
C00E C00S H00B 109.5 . . ?
C00E C00S C00Z 110.8(2) . . ?
H00A C00S H00B 108.1 . . ?
C00Z C00S H00A 109.5 . . ?
C00Z C00S H00B 109.5 . . ?
C00E C00T H00T 118.7 . . ?
C016 C00T C00E 122.6(3) . . ?
C016 C00T H00T 118.7 . . ?
C00K C00U H00C 109.6 . . ?
C00K C00U H00D 109.6 . . ?
C00L C00U C00K 110.4(2) . . ?
C00L C00U H00C 109.6 . . ?
C00L C00U H00D 109.6 . . ?
H00C C00U H00D 108.1 . . ?
C00K C00V H00V 118.9 . . ?
C00K C00V C015 122.2(3) . . ?
C015 C00V H00V 118.9 . . ?
N00J N00W N009 106.3(3) . . ?
C00Z C00X H00X 118.6 . . ?
C00Z C00X C011 122.7(3) . . ?
C011 C00X H00X 118.6 . . ?
C00N C00Y H00E 110.0 . . ?
C00N C00Y H00G 110.0 . . ?
C00O C00Y C00N 108.3(2) . . ?
C00O C00Y H00E 110.0 . . ?
C00O C00Y H00G 110.0 . . ?
H00E C00Y H00G 108.4 . . ?
C00C C00Z C00S 122.1(2) . . ?
C00X C00Z C00C 118.6(2) . . ?
C00X C00Z C00S 119.2(2) . . ?
N01J N010 C01L 111.9(3) . . ?
N01J N010 C01O 119.2(3) . . ?
C01L N010 C01O 128.9(3) . . ?
C00I C011 C00X 116.5(3) . . ?
C00I C011 C01K 122.5(3) . . ?
C00X C011 C01K 120.9(3) . . ?
O001 C012 H01A 109.7 . . ?
O001 C012 H01B 109.7 . . ?
O001 C012 C019 109.9(2) . . ?
H01A C012 H01B 108.2 . . ?
C019 C012 H01A 109.7 . . ?
C019 C012 H01B 109.7 . . ?
C00B C013 H01C 109.5 . . ?
C00B C013 H01D 109.5 . . ?
C00M C013 C00B 110.8(2) . . ?
C00M C013 H01C 109.5 . . ?
C00M C013 H01D 109.5 . . ?
H01C C013 H01D 108.1 . . ?
C00L C014 H014 118.8 . . ?
C00L C014 C016 122.5(3) . . ?
C016 C014 H014 118.8 . . ?
C00R C015 C00V 117.0(3) . . ?
C00R C015 C01G 120.5(3) . . ?
C00V C015 C01G 122.4(3) . . ?
C00T C016 C014 117.0(3) . . ?
C00T C016 C8 122.5(4) . . ?
C00T C016 C12 122.6(2) . . ?
C014 C016 C8 119.8(4) . . ?
C014 C016 C12 120.4(2) . . ?
C01P C017 C00G 112.2(3) . . ?
C01P C017 C01R 109.2(3) . . ?
C01P C017 C01S 108.2(3) . . ?
C01R C017 C00G 108.4(3) . . ?
C01R C017 C01S 108.9(3) . . ?
C01S C017 C00G 109.9(3) . . ?
N00J C018 C01D 107.3(3) . . ?
N00J C018 C01H 123.6(3) . . ?
C01D C018 C01H 129.1(3) . . ?
O005 C019 O007 124.7(3) . . ?
O005 C019 C012 124.7(3) . . ?
O007 C019 C012 110.7(3) . . ?
O004 C01A H01E 109.4 . . ?
O004 C01A H01F 109.4 . . ?
O004 C01A C01O 111.1(3) . . ?
H01E C01A H01F 108.0 . . ?
C01O C01A H01E 109.4 . . ?
C01O C01A H01F 109.4 . . ?
O003 C01B H01G 109.2 . . ?
O003 C01B H01H 109.2 . . ?
O003 C01B C01E 111.9(3) . . ?
H01G C01B H01H 107.9 . . ?
C01E C01B H01G 109.2 . . ?
C01E C01B H01H 109.2 . . ?
O002 C01C H01I 109.6 . . ?
O002 C01C H01J 109.6 . . ?
O002 C01C C01I 110.2(2) . . ?
H01I C01C H01J 108.1 . . ?
C01I C01C H01I 109.6 . . ?
C01I C01C H01J 109.6 . . ?
N009 C01D C018 105.5(3) . . ?
N009 C01D H01K 127.2 . . ?
C018 C01D H01K 127.2 . . ?
N009 C01E C01B 110.1(3) . . ?
N009 C01E H01L 109.6 . . ?
N009 C01E H01M 109.6 . . ?
C01B C01E H01L 109.6 . . ?
C01B C01E H01M 109.6 . . ?
H01L C01E H01M 108.1 . . ?
C02A O01F H2 109.5 . . ?
C015 C01G C1 105.2(4) . . ?
C015 C01G C5 104.6(4) . . ?
C015 C01G C6 114.1(4) . . ?
C015 C01G C7 108.9(5) . . ?
C3 C01G C015 115.5(6) . . ?
C3 C01G C5 107.9(7) . . ?
C3 C01G C6 111.4(5) . . ?
C0 C01G C015 114.8(4) . . ?
C0 C01G C1 111.0(5) . . ?
C0 C01G C7 110.9(7) . . ?
C1 C01G C7 105.6(5) . . ?
C6 C01G C5 101.9(5) . . ?
C01U C01H C018 122.0(3) . . ?
C01U C01H C01V 117.9(4) . . ?
C01V C01H C018 120.0(4) . . ?
O008 C01I O00F 124.8(3) . . ?
O008 C01I C01C 125.0(3) . . ?
O00F C01I C01C 110.3(3) . . ?
N010 N01J N01Q 106.4(3) . . ?
C011 C01K C16 114.1(5) . . ?
C011 C01K C1A 108.3(4) . . ?
C011 C01K C1B 105.3(4) . . ?
C16 C01K C1A 108.3(5) . . ?
C17 C01K C011 115.9(4) . . ?
C17 C01K C19 109.9(5) . . ?
C17 C01K C1B 108.4(5) . . ?
C18 C01K C011 109.5(4) . . ?
C18 C01K C16 111.1(5) . . ?
C18 C01K C1A 105.2(5) . . ?
C19 C01K C011 109.1(5) . . ?
C19 C01K C1B 107.8(5) . . ?
N010 C01L H01N 127.0 . . ?
N010 C01L C01N 106.0(3) . . ?
C01N C01L H01N 127.0 . . ?
C016 C8 C11 106.4(5) . . ?
C10 C8 C016 112.8(6) . . ?
C10 C8 C11 104.1(6) . . ?
C9 C8 C016 112.8(6) . . ?
C9 C8 C10 113.6(6) . . ?
C9 C8 C11 106.4(7) . . ?
C01L C01N C01T 131.8(4) . . ?
N01Q C01N C01L 105.8(3) . . ?
N01Q C01N C01T 122.4(3) . . ?
N010 C01O C01A 109.7(3) . . ?
N010 C01O H01O 109.7 . . ?
N010 C01O H01P 109.7 . . ?
C01A C01O H01O 109.7 . . ?
C01A C01O H01P 109.7 . . ?
H01O C01O H01P 108.2 . . ?
C017 C01P H01Q 109.5 . . ?
C017 C01P H01R 109.5 . . ?
C017 C01P H01S 109.5 . . ?
H01Q C01P H01R 109.5 . . ?
H01Q C01P H01S 109.5 . . ?
H01R C01P H01S 109.5 . . ?
N01J N01Q C01N 109.6(3) . . ?
C017 C01R H01T 109.5 . . ?
C017 C01R H01U 109.5 . . ?
C017 C01R H01V 109.5 . . ?
H01T C01R H01U 109.5 . . ?
H01T C01R H01V 109.5 . . ?
H01U C01R H01V 109.5 . . ?
C017 C01S H01W 109.5 . . ?
C017 C01S H01X 109.5 . . ?
C017 C01S H01Y 109.5 . . ?
H01W C01S H01X 109.5 . . ?
H01W C01S H01Y 109.5 . . ?
H01X C01S H01Y 109.5 . . ?
C026 C01T C01N 121.2(4) . . ?
C026 C01T C02C 117.7(4) . . ?
C02C C01T C01N 121.0(4) . . ?
C01H C01U H01Z 119.4 . . ?
C020 C01U C01H 121.3(5) . . ?
C020 C01U H01Z 119.4 . . ?
C01H C01V H01 119.6 . . ?
C024 C01V C01H 120.7(5) . . ?
C024 C01V H01 119.6 . . ?
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 . . ?
C01K C16 H16A 109.5 . . ?
C01K C16 H16B 109.5 . . ?
C01K C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C01G C3 H3A 109.5 . . ?
C01G C3 H3B 109.5 . . ?
C01G C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O006 C01Z H1 109.4 . . ?
O006 C01Z H 109.8 . . ?
O006 C01Z HA 109.2 . . ?
H1 C01Z H 109.5 . . ?
H1 C01Z HA 109.5 . . ?
H C01Z HA 109.5 . . ?
C01U C020 H020 120.1 . . ?
C023 C020 C01U 119.8(5) . . ?
C023 C020 H020 120.1 . . ?
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 . . ?
C01K C17 H17A 109.5 . . ?
C01K C17 H17B 109.5 . . ?
C01K C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C020 C023 H023 119.9 . . ?
C020 C023 C024 120.1(4) . . ?
C024 C023 H023 119.9 . . ?
C01V C024 C023 120.1(5) . . ?
C01V C024 H024 119.9 . . ?
C023 C024 H024 119.9 . . ?
C01G C0 H0A 109.5 . . ?
C01G C0 H0B 109.5 . . ?
C01G C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01T C026 H026 119.3 . . ?
C01T C026 C02B 121.4(5) . . ?
C02B C026 H026 119.3 . . ?
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 . . ?
C01K C18 H18A 109.5 . . ?
C01K C18 H18B 109.5 . . ?
C01K C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C02B C029 H029 120.7 . . ?
C02E C029 H029 120.7 . . ?
C02E C029 C02B 118.7(5) . . ?
O01F C02A H02A 109.5 . . ?
O01F C02A H02D 109.5 . . ?
O01F C02A H02F 109.5 . . ?
H02A C02A H02D 109.5 . . ?
H02A C02A H02F 109.5 . . ?
H02D C02A H02F 109.5 . . ?
C026 C02B H02B 119.9 . . ?
C029 C02B C026 120.2(5) . . ?
C029 C02B H02B 119.9 . . ?
C01T C02C H02C 119.2 . . ?
C01T C02C C02E 121.5(5) . . ?
C02E C02C H02C 119.2 . . ?
C01G C1 H1A 109.5 . . ?
C01G C1 H1B 109.5 . . ?
C01G C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C029 C02E C02C 120.4(6) . . ?
C029 C02E H02E 119.8 . . ?
C02C C02E H02E 119.8 . . ?
C4 O02F H02G 109.5 . . ?
C2 O2 H2A 108.8 . . ?
O02F C4 H4A 109.5 . . ?
O02F C4 H4B 109.5 . . ?
O02F C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
O2 C2 H2D 109.5 . . ?
H2B C2 H2C 109.5 . . ?
H2B C2 H2D 109.5 . . ?
H2C C2 H2D 109.5 . . ?
C01G C5 H5A 109.5 . . ?
C01G C5 H5B 109.5 . . ?
C01G C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01G C6 H6A 109.5 . . ?
C01G C6 H6B 109.5 . . ?
C01G C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01G C7 H7A 109.5 . . ?
C01G C7 H7B 109.5 . . ?
C01G C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C016 C12 C13 113.2(3) . . ?
C016 C12 C14 109.4(3) . . ?
C14 C12 C13 105.7(4) . . ?
C15 C12 C016 109.5(3) . . ?
C15 C12 C13 109.9(4) . . ?
C15 C12 C14 109.0(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C01K C19 H19A 109.5 . . ?
C01K C19 H19B 109.5 . . ?
C01K C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C01K C1A H1AA 109.5 . . ?
C01K C1A H1AB 109.5 . . ?
C01K C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C01K C1B H1BA 109.5 . . ?
C01K C1B H1BB 109.5 . . ?
C01K C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C00D C00K C00U -3.4(4) . . . . ?
O001 C00D C00K C00V -179.6(2) . . . . ?
O001 C00D C00N C00R -178.6(2) . . . . ?
O001 C00D C00N C00Y 7.6(4) . . . . ?
O001 C012 C019 O005 8.4(4) . . . . ?
O001 C012 C019 O007 -170.9(3) . . . . ?
O002 C00C C00Z C00S 4.8(4) . . . . ?
O002 C00C C00Z C00X -178.2(2) . . . . ?
O002 C01C C01I O008 -12.7(5) . . . . ?
O002 C01C C01I O00F 166.6(3) . . . . ?
O003 C00A C00E C00S -2.4(4) . . . . ?
O003 C00A C00E C00T -176.5(2) . . . . ?
O003 C00A C00L C00U 2.5(4) . . . . ?
O003 C00A C00L C014 176.2(2) . . . . ?
O003 C01B C01E N009 -170.2(3) . . . . ?
O004 C01A C01O N010 176.9(3) . . . . ?
C00A O003 C01B C01E -84.6(3) . . . . ?
C00A C00E C00S C00Z -72.2(3) . . . . ?
C00A C00E C00T C016 1.9(4) . . . . ?
C00A C00L C00U C00K 70.0(3) . . . . ?
C00A C00L C014 C016 -0.9(4) . . . . ?
C00B C00C C00Z C00S -173.0(2) . . . . ?
C00B C00C C00Z C00X 4.1(4) . . . . ?
C00B C00I C011 C00X 2.8(4) . . . . ?
C00B C00I C011 C01K -174.8(3) . . . . ?
C00C O002 C01C C01I -171.8(2) . . . . ?
C00C C00B C00I C011 -0.7(4) . . . . ?
C00C C00B C013 C00M -113.5(3) . . . . ?
C00D O001 C012 C019 -178.9(2) . . . . ?
C00D C00K C00U C00L -118.0(3) . . . . ?
C00D C00K C00V C015 -1.0(4) . . . . ?
C00D C00N C00R C015 -2.9(4) . . . . ?
C00D C00N C00Y C00O 117.7(3) . . . . ?
C00E C00A C00L C00U -171.0(2) . . . . ?
C00E C00A C00L C014 2.8(4) . . . . ?
C00E C00S C00Z C00C 111.8(3) . . . . ?
C00E C00S C00Z C00X -65.3(3) . . . . ?
C00E C00T C016 C014 -0.1(4) . . . . ?
C00E C00T C016 C8 169.8(4) . . . . ?
C00E C00T C016 C12 -178.8(2) . . . . ?
C00G C00H C00O C00P 1.8(4) . . . . ?
C00G C00H C00O C00Y -171.4(3) . . . . ?
C00H C00G C00Q C00M -0.3(4) . . . . ?
C00H C00G C017 C01P 7.3(4) . . . . ?
C00H C00G C017 C01R -113.2(3) . . . . ?
C00H C00G C017 C01S 127.8(3) . . . . ?
C00H C00O C00P O004 -179.2(2) . . . . ?
C00H C00O C00P C00M -4.2(4) . . . . ?
C00H C00O C00Y C00N 96.6(3) . . . . ?
C00I C00B C00C O002 179.4(2) . . . . ?
C00I C00B C00C C00Z -2.9(4) . . . . ?
C00I C00B C013 C00M 64.7(3) . . . . ?
C00I C011 C01K C16 -152.3(5) . . . . ?
C00I C011 C01K C17 -13.3(5) . . . . ?
C00I C011 C01K C18 82.5(5) . . . . ?
C00I C011 C01K C19 -138.0(5) . . . . ?
C00I C011 C01K C1A -31.7(5) . . . . ?
C00I C011 C01K C1B 106.5(5) . . . . ?
N00J C018 C01D N009 0.1(4) . . . . ?
N00J C018 C01H C01U 1.9(5) . . . . ?
N00J C018 C01H C01V -178.5(4) . . . . ?
C00K C00D C00N C00R 3.8(4) . . . . ?
C00K C00D C00N C00Y -170.0(2) . . . . ?
C00K C00V C015 C00R 1.9(4) . . . . ?
C00K C00V C015 C01G 178.9(3) . . . . ?
C00L C00A C00E C00S 170.9(2) . . . . ?
C00L C00A C00E C00T -3.2(4) . . . . ?
C00L C014 C016 C00T -0.4(4) . . . . ?
C00L C014 C016 C8 -170.6(4) . . . . ?
C00L C014 C016 C12 178.4(2) . . . . ?
C00N C00D C00K C00U 174.1(2) . . . . ?
C00N C00D C00K C00V -2.0(4) . . . . ?
C00N C00R C015 C00V 0.0(4) . . . . ?
C00N C00R C015 C01G -177.0(3) . . . . ?
C00P O004 C01A C01O 106.3(3) . . . . ?
C00P C00M C00Q C00G -2.0(4) . . . . ?
C00P C00M C013 C00B 76.1(3) . . . . ?
C00P C00O C00Y C00N -76.5(3) . . . . ?
C00Q C00G C00H C00O 0.4(4) . . . . ?
C00Q C00G C017 C01P -175.8(3) . . . . ?
C00Q C00G C017 C01R 63.6(4) . . . . ?
C00Q C00G C017 C01S -55.3(4) . . . . ?
C00Q C00M C00P O004 179.2(2) . . . . ?
C00Q C00M C00P C00O 4.3(4) . . . . ?
C00Q C00M C013 C00B -97.5(3) . . . . ?
C00R C00N C00Y C00O -56.1(3) . . . . ?
C00R C015 C01G C3 152.6(6) . . . . ?
C00R C015 C01G C0 -68.2(5) . . . . ?
C00R C015 C01G C1 54.1(5) . . . . ?
C00R C015 C01G C5 -89.0(5) . . . . ?
C00R C015 C01G C6 21.6(6) . . . . ?
C00R C015 C01G C7 166.9(5) . . . . ?
C00S C00E C00T C016 -172.3(3) . . . . ?
C00T C00E C00S C00Z 101.8(3) . . . . ?
C00T C016 C8 C10 139.5(5) . . . . ?
C00T C016 C8 C9 9.2(8) . . . . ?
C00T C016 C8 C11 -107.1(6) . . . . ?
C00T C016 C12 C13 9.9(5) . . . . ?
C00T C016 C12 C14 127.6(4) . . . . ?
C00T C016 C12 C15 -113.0(4) . . . . ?
C00U C00K C00V C015 -177.3(3) . . . . ?
C00U C00L C014 C016 172.7(3) . . . . ?
C00V C00K C00U C00L 58.2(3) . . . . ?
C00V C015 C01G C3 -24.2(7) . . . . ?
C00V C015 C01G C0 115.0(5) . . . . ?
C00V C015 C01G C1 -122.8(4) . . . . ?
C00V C015 C01G C5 94.2(5) . . . . ?
C00V C015 C01G C6 -155.3(5) . . . . ?
C00V C015 C01G C7 -10.0(6) . . . . ?
N00W N009 C01D C018 -0.5(4) . . . . ?
N00W N009 C01E C01B -75.1(4) . . . . ?
N00W N00J C018 C01D 0.4(4) . . . . ?
N00W N00J C018 C01H 179.7(3) . . . . ?
C00X C011 C01K C16 30.2(6) . . . . ?
C00X C011 C01K C17 169.2(5) . . . . ?
C00X C011 C01K C18 -95.0(5) . . . . ?
C00X C011 C01K C19 44.5(6) . . . . ?
C00X C011 C01K C1A 150.8(4) . . . . ?
C00X C011 C01K C1B -71.0(5) . . . . ?
C00Y C00N C00R C015 171.2(3) . . . . ?
C00Y C00O C00P O004 -5.9(4) . . . . ?
C00Y C00O C00P C00M 169.1(2) . . . . ?
C00Z C00X C011 C00I -1.5(4) . . . . ?
C00Z C00X C011 C01K 176.1(3) . . . . ?
N010 N01J N01Q C01N -4.8(5) . . . . ?
N010 C01L C01N N01Q 1.1(5) . . . . ?
N010 C01L C01N C01T -177.1(4) . . . . ?
C011 C00X C00Z C00C -1.9(4) . . . . ?
C011 C00X C00Z C00S 175.3(3) . . . . ?
C012 O001 C00D C00K -96.7(3) . . . . ?
C012 O001 C00D C00N 85.7(3) . . . . ?
C013 C00B C00C O002 -2.4(4) . . . . ?
C013 C00B C00C C00Z 175.4(2) . . . . ?
C013 C00B C00I C011 -179.0(3) . . . . ?
C013 C00M C00P O004 5.5(4) . . . . ?
C013 C00M C00P C00O -169.4(3) . . . . ?
C013 C00M C00Q C00G 171.7(3) . . . . ?
C014 C00L C00U C00K -103.6(3) . . . . ?
C014 C016 C8 C10 -50.8(7) . . . . ?
C014 C016 C8 C9 178.9(5) . . . . ?
C014 C016 C8 C11 62.6(7) . . . . ?
C014 C016 C12 C13 -168.7(4) . . . . ?
C014 C016 C12 C14 -51.1(4) . . . . ?
C014 C016 C12 C15 68.3(5) . . . . ?
C017 C00G C00H C00O 177.3(3) . . . . ?
C017 C00G C00Q C00M -177.4(3) . . . . ?
C018 N00J N00W N009 -0.6(4) . . . . ?
C018 C01H C01U C020 -179.7(4) . . . . ?
C018 C01H C01V C024 -179.7(4) . . . . ?
C01A O004 C00P C00M 76.0(3) . . . . ?
C01A O004 C00P C00O -109.0(3) . . . . ?
C01B O003 C00A C00E -76.1(3) . . . . ?
C01B O003 C00A C00L 110.3(3) . . . . ?
C01C O002 C00C C00B -98.0(3) . . . . ?
C01C O002 C00C C00Z 84.2(3) . . . . ?
C01D N009 N00W N00J 0.7(4) . . . . ?
C01D N009 C01E C01B 100.1(4) . . . . ?
C01D C018 C01H C01U -178.9(4) . . . . ?
C01D C018 C01H C01V 0.7(6) . . . . ?
C01E N009 N00W N00J 176.7(3) . . . . ?
C01E N009 C01D C018 -176.1(3) . . . . ?
C01H C018 C01D N009 -179.2(3) . . . . ?
C01H C01U C020 C023 -0.5(7) . . . . ?
C01H C01V C024 C023 -0.5(8) . . . . ?
N01J N010 C01L C01N -4.3(5) . . . . ?
N01J N010 C01O C01A 120.7(4) . . . . ?
C01L N010 N01J N01Q 5.7(6) . . . . ?
C01L N010 C01O C01A -60.0(6) . . . . ?
C01L C01N N01Q N01J 2.2(5) . . . . ?
C01L C01N C01T C026 179.7(5) . . . . ?
C01L C01N C01T C02C -1.3(7) . . . . ?
C01N C01T C026 C02B -178.1(5) . . . . ?
C01N C01T C02C C02E 178.9(6) . . . . ?
C01O N010 N01J N01Q -174.9(4) . . . . ?
C01O N010 C01L C01N 176.4(4) . . . . ?
N01Q C01N C01T C026 1.7(7) . . . . ?
N01Q C01N C01T C02C -179.3(5) . . . . ?
C01T C01N N01Q N01J -179.3(4) . . . . ?
C01T C026 C02B C029 -2.1(10) . . . . ?
C01T C02C C02E C029 0.5(12) . . . . ?
C01U C01H C01V C024 -0.1(6) . . . . ?
C01U C020 C023 C024 -0.1(8) . . . . ?
C01V C01H C01U C020 0.6(6) . . . . ?
C020 C023 C024 C01V 0.6(8) . . . . ?
C026 C01T C02C C02E -2.1(9) . . . . ?
C02B C029 C02E C02C 0.4(11) . . . . ?
C02C C01T C026 C02B 2.8(9) . . . . ?
C02E C029 C02B C026 0.4(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.042 0.422 0.276 8.1 0.0 ?
2 -0.042 0.578 0.724 8.1 0.0 ?
3 0.117 0.961 0.173 10.1 0.3 ?
4 0.500 1.000 1.000 231.4 22.8 ?
5 0.883 0.039 0.827 10.1 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_mo_fastscan_0m
_database_code_depnum_ccdc_archive 'CCDC 2201573'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-08-15 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H82 O6'
_chemical_formula_sum            'C64 H82 O6'
_chemical_formula_weight         947.29
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.1107(5)
_cell_length_b                   15.5336(5)
_cell_length_c                   25.4103(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5569.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1372 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.8836. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            228083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.050
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12910
_reflns_number_total             13527
_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.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 5299 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         13527
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.139
_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)+(0.0701P)²+3.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1508
_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 O(H) groups
2. Restrained distances
 C10-C016 = C1-C016 = C2-C016 = C11-C016 = C9-C016 = C3-C016
 1.52 with sigma of 0.005
 C7-C01J = C5-C01J = C6-C01J = C01J-C0 = C8-C01J = C4-C01J
 1.52 with sigma of 0.005
 C8-C0
 2.5 with sigma of 0.01
 C7-C6
 2.5 with sigma of 0.01
 C6-C4
 2.5 with sigma of 0.01
 C9-C10
 2.5 with sigma of 0.01
 C01V-C01O
 1.54 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C0) = Uanis(C6) = Uanis(C5) = Uanis(C7) = Uanis(C8) = Uanis(C4)
Uanis(C1) = Uanis(C10) = Uanis(C3) = Uanis(C9) = Uanis(C11) = Uanis(C2)
4. Others
 Fixed Sof: C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5) C1(0.5) H1A(0.5) H1B(0.5)
 H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5)
 C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00O(H00C,H00D), C00T(H00E,H00G), C00Z(H00H,H00I), C011(H01A,
 H01B), C013(H01C,H01D), C018(H01E,H01F), C01B(H01G,H01H), C01E(H01J,H01K),
 C01K(H01V,H01W), C01L(H01X,H01Y), C01O(H1,HD)
5.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00F(H00F), C00J(H00J), C00L(H00L), C00N(H00N), C00W(H00W),
 C010(H010), C014(H014), C017(H017), C019(H019), C01D(H01I), C01I(H01U)
5.c Idealised Me refined as rotating group:
 C01F(H01L,H01M,H01N), C01G(H01O,H01P,H01Q), C01H(H01R,H01S,H01T), C01M(H01Z,H,
 HA), C01N(H01,HB,HC), C01P(H2,HE,HF), C01Q(H3,HG,HH), C0(H0A,H0B,H0C), C01S(H4,
 HI,HJ), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C01V(H5,HK,HL), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
5.d Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_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
O001 O 0.67175(13) 0.54803(12) 0.51190(8) 0.0202(4) Uani 1 1 d . . . . .
O002 O 0.55390(14) 0.67476(12) 0.59482(8) 0.0208(4) Uani 1 1 d . . . . .
O003 O 0.42124(13) 0.52938(12) 0.56317(8) 0.0196(4) Uani 1 1 d . . . . .
O004 O 0.53074(15) 0.41569(13) 0.46509(8) 0.0249(4) Uani 1 1 d . . . . .
O005 O 0.75299(16) 0.71958(17) 0.38819(10) 0.0340(5) Uani 1 1 d . . . . .
O006 O 0.51844(16) 0.61168(17) 0.47465(10) 0.0364(6) Uani 1 1 d . . . . .
H006 H 0.533170 0.572609 0.495987 0.055 Uiso 1 1 calc R U . . .
C007 C 0.71772(19) 0.55079(17) 0.67871(11) 0.0193(5) Uani 1 1 d . . . . .
H007 H 0.783343 0.537352 0.680243 0.023 Uiso 1 1 calc R U . . .
C008 C 0.58788(19) 0.62355(17) 0.63550(10) 0.0178(5) Uani 1 1 d . . . . .
C009 C 0.38547(17) 0.47789(17) 0.60284(11) 0.0195(5) Uani 1 1 d . . . . .
C00A C 0.65731(19) 0.51641(18) 0.71652(11) 0.0200(5) Uani 1 1 d . . . . .
C00B C 0.68481(18) 0.60456(16) 0.63846(10) 0.0175(5) Uani 1 1 d . . . . .
C00C C 0.80411(18) 0.56368(16) 0.57011(11) 0.0179(5) Uani 1 1 d . . . . .
C00D C 0.75743(18) 0.51702(17) 0.53109(11) 0.0179(5) Uani 1 1 d . . . . .
C00E C 0.37562(18) 0.51142(18) 0.65359(11) 0.0215(5) Uani 1 1 d . . . . .
C00F C 0.56124(19) 0.53652(19) 0.71228(11) 0.0215(5) Uani 1 1 d . . . . .
H00F H 0.518709 0.513989 0.737783 0.026 Uiso 1 1 calc R U . . .
C00G C 0.5609(2) 0.35966(17) 0.50438(12) 0.0223(6) Uani 1 1 d . . . . .
C00H C 0.75433(18) 0.63814(17) 0.59715(11) 0.0186(5) Uani 1 1 d . . . . .
H00A H 0.719703 0.672768 0.570690 0.022 Uiso 1 1 calc R U . . .
H00B H 0.801850 0.675785 0.614228 0.022 Uiso 1 1 calc R U . . .
C00I C 0.52499(19) 0.58825(18) 0.67222(11) 0.0202(5) Uani 1 1 d . . . . .
C00J C 0.3367(2) 0.4582(2) 0.69255(12) 0.0258(6) Uani 1 1 d . . . . .
H00J H 0.327711 0.480770 0.726937 0.031 Uiso 1 1 calc R U . . .
C00K C 0.5276(2) 0.78287(19) 0.34216(12) 0.0256(6) Uani 1 1 d . . . . .
C00L C 0.89325(18) 0.53508(17) 0.58557(11) 0.0195(5) Uani 1 1 d . . . . .
H00L H 0.926915 0.566937 0.611434 0.023 Uiso 1 1 calc R U . . .
C00M C 0.7935(2) 0.44075(17) 0.51085(11) 0.0200(5) Uani 1 1 d . . . . .
C00N C 0.8835(2) 0.41449(18) 0.52778(11) 0.0219(5) Uani 1 1 d . . . . .
H00N H 0.910040 0.363181 0.513739 0.026 Uiso 1 1 calc R U . . .
C00O C 0.41798(19) 0.59765(19) 0.66771(11) 0.0216(5) Uani 1 1 d . . . . .
H00C H 0.391475 0.617999 0.701569 0.026 Uiso 1 1 calc R U . . .
H00D H 0.402260 0.640498 0.640218 0.026 Uiso 1 1 calc R U . . .
C00P C 0.93506(19) 0.46139(18) 0.56453(11) 0.0214(5) Uani 1 1 d . . . . .
C00Q C 0.6922(2) 0.4576(2) 0.76136(12) 0.0249(6) Uani 1 1 d . . . . .
C00R C 0.6256(2) 0.7858(2) 0.33880(11) 0.0252(6) Uani 1 1 d . . . . .
C00S C 0.36489(19) 0.39202(18) 0.59212(12) 0.0232(6) Uani 1 1 d . . . . .
C00T C 0.3913(2) 0.35263(18) 0.53939(12) 0.0250(6) Uani 1 1 d . . . . .
H00E H 0.380259 0.395124 0.510999 0.030 Uiso 1 1 calc R U . . .
H00G H 0.350740 0.301854 0.532477 0.030 Uiso 1 1 calc R U . . .
C00U C 0.3108(2) 0.3733(2) 0.68245(14) 0.0305(7) Uani 1 1 d . . . . .
C00V C 0.6221(2) 0.24222(18) 0.58122(12) 0.0269(6) Uani 1 1 d . . . . .
C00W C 0.6856(2) 0.28111(19) 0.54660(12) 0.0254(6) Uani 1 1 d . . . . .
H00W H 0.750937 0.266774 0.549160 0.030 Uiso 1 1 calc R U . . .
C00X C 0.4955(2) 0.32545(18) 0.53945(12) 0.0243(6) Uani 1 1 d . . . . .
C00Y C 0.6576(2) 0.33980(18) 0.50861(12) 0.0228(6) Uani 1 1 d . . . . .
C00Z C 0.5421(2) 0.76349(18) 0.60852(13) 0.0251(6) Uani 1 1 d . . . . .
H00H H 0.604614 0.790319 0.614991 0.030 Uiso 1 1 calc R U . . .
H00I H 0.503787 0.768452 0.641033 0.030 Uiso 1 1 calc R U . . .
C010 C 0.6713(2) 0.8346(2) 0.30076(13) 0.0324(7) Uani 1 1 d . . . . .
H010 H 0.738472 0.835314 0.298546 0.039 Uiso 1 1 calc R U . . .
C011 C 0.4952(2) 0.7285(2) 0.38819(13) 0.0280(6) Uani 1 1 d . . . . .
H01A H 0.455078 0.679914 0.376364 0.034 Uiso 1 1 calc R U . . .
H01B H 0.459708 0.763279 0.414185 0.034 Uiso 1 1 calc R U . . .
C012 C 0.6684(2) 0.73131(19) 0.38110(12) 0.0249(6) Uani 1 1 d . . . . .
C013 C 0.7326(2) 0.38513(19) 0.47520(12) 0.0244(6) Uani 1 1 d . . . . .
H01C H 0.772597 0.341932 0.457078 0.029 Uiso 1 1 calc R U . . .
H01D H 0.701624 0.421354 0.448162 0.029 Uiso 1 1 calc R U . . .
C014 C 0.5276(2) 0.26650(18) 0.57750(13) 0.0265(6) Uani 1 1 d . . . . .
H014 H 0.483168 0.242485 0.601443 0.032 Uiso 1 1 calc R U . . .
C015 C 0.5963(2) 0.6409(2) 0.45101(13) 0.0274(6) Uani 1 1 d . . . . .
C016 C 1.0331(2) 0.4330(2) 0.58399(12) 0.0302(7) Uani 1 1 d D . . . .
C017 C 0.3263(2) 0.3414(2) 0.63223(14) 0.0291(7) Uani 1 1 d . . . . .
H017 H 0.310189 0.283280 0.624847 0.035 Uiso 1 1 calc R U . . .
C018 C 0.3537(2) 0.59292(19) 0.54455(12) 0.0257(6) Uani 1 1 d . . . . .
H01E H 0.387452 0.647351 0.536789 0.031 Uiso 1 1 calc R U . . .
H01F H 0.306716 0.604635 0.572562 0.031 Uiso 1 1 calc R U . . .
C019 C 0.4727(2) 0.8291(2) 0.30633(13) 0.0307(7) Uani 1 1 d . . . . .
H019 H 0.405495 0.826387 0.307624 0.037 Uiso 1 1 calc R U . . .
C01A C 0.5882(2) 0.6968(2) 0.41076(12) 0.0260(6) Uani 1 1 d . . . . .
C01B C 0.4925(2) 0.8088(2) 0.56362(14) 0.0319(7) Uani 1 1 d . . . . .
H01G H 0.429250 0.782657 0.558341 0.038 Uiso 1 1 calc R U . . .
H01H H 0.529502 0.800305 0.530905 0.038 Uiso 1 1 calc R U . . .
C01C C 0.6589(3) 0.1771(2) 0.62224(14) 0.0365(8) Uani 1 1 d . . . . .
C01D C 0.6167(3) 0.8822(2) 0.26612(14) 0.0392(8) Uani 1 1 d . . . . .
H01I H 0.646589 0.917256 0.240377 0.047 Uiso 1 1 calc R U . . .
C01E C 0.6900(2) 0.6073(2) 0.46973(13) 0.0263(6) Uani 1 1 d . . . . .
H01J H 0.723486 0.577689 0.440641 0.032 Uiso 1 1 calc R U . . .
H01K H 0.730253 0.655292 0.482284 0.032 Uiso 1 1 calc R U . . .
C01F C 0.7943(2) 0.4261(2) 0.75200(14) 0.0350(7) Uani 1 1 d . . . . .
H01L H 0.796654 0.392249 0.719467 0.053 Uiso 1 1 calc R U . . .
H01M H 0.814355 0.390119 0.781661 0.053 Uiso 1 1 calc R U . . .
H01N H 0.836706 0.475740 0.748908 0.053 Uiso 1 1 calc R U . . .
C01G C 0.6892(3) 0.5080(2) 0.81339(13) 0.0368(8) Uani 1 1 d . . . . .
H01O H 0.731622 0.557851 0.811057 0.055 Uiso 1 1 calc R U . . .
H01P H 0.709795 0.470582 0.842257 0.055 Uiso 1 1 calc R U . . .
H01Q H 0.624364 0.527774 0.820042 0.055 Uiso 1 1 calc R U . . .
C01H C 0.6276(3) 0.3780(2) 0.76666(16) 0.0384(8) Uani 1 1 d . . . . .
H01R H 0.563997 0.396318 0.777301 0.058 Uiso 1 1 calc R U . . .
H01S H 0.653778 0.339057 0.793285 0.058 Uiso 1 1 calc R U . . .
H01T H 0.624108 0.348135 0.732752 0.058 Uiso 1 1 calc R U . . .
C01I C 0.5181(3) 0.8790(3) 0.26876(13) 0.0377(8) Uani 1 1 d . . . . .
H01U H 0.481438 0.911504 0.244483 0.045 Uiso 1 1 calc R U . . .
C01J C 0.2758(3) 0.3135(2) 0.72678(14) 0.0464(10) Uani 1 1 d D . . . .
C01K C 0.4974(3) 0.3701(3) 0.41993(15) 0.0427(9) Uani 1 1 d . . . . .
H01V H 0.443687 0.332474 0.429879 0.051 Uiso 1 1 calc R U . . .
H01W H 0.548723 0.333324 0.405682 0.051 Uiso 1 1 calc R U . . .
C01L C 0.3032(3) 0.5628(2) 0.49597(14) 0.0346(7) Uani 1 1 d . . . . .
H01X H 0.259543 0.515259 0.505098 0.042 Uiso 1 1 calc R U . . .
H01Y H 0.349919 0.540824 0.470201 0.042 Uiso 1 1 calc R U . . .
C01M C 0.4811(3) 0.9050(2) 0.57382(18) 0.0450(9) Uani 1 1 d . . . . .
H01Z H 0.447208 0.931507 0.544311 0.068 Uiso 1 1 calc R U . . .
H H 0.543716 0.931609 0.577392 0.068 Uiso 1 1 calc R U . . .
HA H 0.444936 0.913679 0.606328 0.068 Uiso 1 1 calc R U . . .
C01N C 0.6999(3) 0.0986(2) 0.59371(17) 0.0462(9) Uani 1 1 d . . . . .
H01 H 0.649024 0.068609 0.574880 0.069 Uiso 1 1 calc R U . . .
HB H 0.728523 0.059490 0.619449 0.069 Uiso 1 1 calc R U . . .
HC H 0.748212 0.117480 0.568556 0.069 Uiso 1 1 calc R U . . .
C01O C 0.4661(3) 0.4338(3) 0.37875(15) 0.0514(11) Uani 1 1 d D . . . .
H1 H 0.432223 0.403227 0.350197 0.062 Uiso 1 1 calc R U . . .
HD H 0.421784 0.475837 0.394657 0.062 Uiso 1 1 calc R U . . .
C01P C 0.7396(3) 0.2203(3) 0.65437(18) 0.0550(11) Uani 1 1 d . . . . .
H2 H 0.791936 0.235310 0.630739 0.082 Uiso 1 1 calc R U . . .
HE H 0.762355 0.180190 0.681348 0.082 Uiso 1 1 calc R U . . .
HF H 0.715451 0.272537 0.671293 0.082 Uiso 1 1 calc R U . . .
C01Q C 0.2472(3) 0.6369(3) 0.47153(19) 0.0542(11) Uani 1 1 d . . . . .
H3 H 0.213716 0.616229 0.440201 0.081 Uiso 1 1 calc R U . . .
HG H 0.290832 0.683210 0.461556 0.081 Uiso 1 1 calc R U . . .
HH H 0.201228 0.658741 0.497148 0.081 Uiso 1 1 calc R U . . .
C0 C 0.2021(7) 0.2506(6) 0.7062(4) 0.0547(10) Uani 0.5 1 d D . P A 2
H0A H 0.140712 0.279733 0.703351 0.082 Uiso 0.5 1 calc R U P A 2
H0B H 0.196626 0.201857 0.730480 0.082 Uiso 0.5 1 calc R U P A 2
H0C H 0.221427 0.229640 0.671418 0.082 Uiso 0.5 1 calc R U P A 2
C01S C 0.5821(4) 0.1486(3) 0.6601(2) 0.0644(14) Uani 1 1 d . . . . .
H4 H 0.556781 0.198839 0.678615 0.097 Uiso 1 1 calc R U . . .
HI H 0.608836 0.108027 0.685615 0.097 Uiso 1 1 calc R U . . .
HJ H 0.531069 0.120355 0.640397 0.097 Uiso 1 1 calc R U . . .
C1 C 1.0802(8) 0.3772(7) 0.5410(3) 0.0444(10) Uani 0.5 1 d D . P B 1
H1A H 1.037981 0.329452 0.531783 0.067 Uiso 0.5 1 calc R U P B 1
H1B H 1.140313 0.354352 0.554267 0.067 Uiso 0.5 1 calc R U P B 1
H1C H 1.092037 0.412531 0.509737 0.067 Uiso 0.5 1 calc R U P B 1
C2 C 1.0991(5) 0.5118(5) 0.5785(4) 0.0444(10) Uani 0.5 1 d D . P B 2
H2A H 1.095299 0.534194 0.542487 0.067 Uiso 0.5 1 calc R U P B 2
H2B H 1.164450 0.494559 0.586131 0.067 Uiso 0.5 1 calc R U P B 2
H2C H 1.079365 0.556604 0.603318 0.067 Uiso 0.5 1 calc R U P B 2
C01V C 0.5501(3) 0.4803(4) 0.35644(17) 0.0606(13) Uani 1 1 d D . . . .
H5 H 0.528462 0.524822 0.331887 0.091 Uiso 1 1 calc R U . . .
HK H 0.590870 0.439341 0.337784 0.091 Uiso 1 1 calc R U . . .
HL H 0.586028 0.507238 0.385076 0.091 Uiso 1 1 calc R U . . .
C3 C 1.0150(5) 0.3716(5) 0.6303(3) 0.0444(10) Uani 0.5 1 d D . P B 1
H3A H 0.979854 0.401994 0.657858 0.067 Uiso 0.5 1 calc R U P B 1
H3B H 1.075764 0.351602 0.644412 0.067 Uiso 0.5 1 calc R U P B 1
H3C H 0.977986 0.322165 0.618060 0.067 Uiso 0.5 1 calc R U P B 1
C4 C 0.1979(6) 0.3640(5) 0.7587(4) 0.0547(10) Uani 0.5 1 d D . P A 1
H4A H 0.224944 0.417556 0.772393 0.082 Uiso 0.5 1 calc R U P A 1
H4B H 0.175733 0.328344 0.788057 0.082 Uiso 0.5 1 calc R U P A 1
H4C H 0.144410 0.377380 0.735471 0.082 Uiso 0.5 1 calc R U P A 1
C5 C 0.3621(5) 0.2524(5) 0.7387(4) 0.0547(10) Uani 0.5 1 d D . P A 2
H5A H 0.371106 0.212662 0.709199 0.082 Uiso 0.5 1 calc R U P A 2
H5B H 0.349378 0.219583 0.770867 0.082 Uiso 0.5 1 calc R U P A 2
H5C H 0.419506 0.287046 0.743498 0.082 Uiso 0.5 1 calc R U P A 2
C6 C 0.2246(7) 0.2336(5) 0.7074(4) 0.0547(10) Uani 0.5 1 d D . P A 1
H6A H 0.180578 0.249474 0.679142 0.082 Uiso 0.5 1 calc R U P A 1
H6B H 0.189177 0.207614 0.736490 0.082 Uiso 0.5 1 calc R U P A 1
H6C H 0.270932 0.192068 0.693887 0.082 Uiso 0.5 1 calc R U P A 1
C7 C 0.3537(5) 0.2953(6) 0.7652(3) 0.0547(10) Uani 0.5 1 d D . P A 1
H7A H 0.403338 0.261397 0.747953 0.082 Uiso 0.5 1 calc R U P A 1
H7B H 0.328184 0.262765 0.795113 0.082 Uiso 0.5 1 calc R U P A 1
H7C H 0.380512 0.349687 0.777832 0.082 Uiso 0.5 1 calc R U P A 1
C8 C 0.2548(7) 0.3571(5) 0.7775(3) 0.0547(10) Uani 0.5 1 d D . P A 2
H8A H 0.309007 0.392685 0.787850 0.082 Uiso 0.5 1 calc R U P A 2
H8B H 0.242851 0.313699 0.804744 0.082 Uiso 0.5 1 calc R U P A 2
H8C H 0.198603 0.393561 0.773451 0.082 Uiso 0.5 1 calc R U P A 2
C9 C 1.0282(5) 0.4142(6) 0.6426(2) 0.0444(10) Uani 0.5 1 d D . P B 2
H9A H 1.008503 0.466270 0.661458 0.067 Uiso 0.5 1 calc R U P B 2
H9B H 1.090830 0.396164 0.655155 0.067 Uiso 0.5 1 calc R U P B 2
H9C H 0.982258 0.368127 0.649025 0.067 Uiso 0.5 1 calc R U P B 2
C10 C 1.0812(8) 0.3621(6) 0.5532(3) 0.0444(10) Uani 0.5 1 d D . P B 2
H10A H 1.043386 0.309301 0.555635 0.067 Uiso 0.5 1 calc R U P B 2
H10B H 1.144414 0.351654 0.567827 0.067 Uiso 0.5 1 calc R U P B 2
H10C H 1.086879 0.379328 0.516258 0.067 Uiso 0.5 1 calc R U P B 2
C11 C 1.0990(6) 0.5051(5) 0.5993(4) 0.0444(10) Uani 0.5 1 d D . P B 1
H11A H 1.099716 0.548653 0.571379 0.067 Uiso 0.5 1 calc R U P B 1
H11B H 1.163119 0.482177 0.604172 0.067 Uiso 0.5 1 calc R U P B 1
H11C H 1.077089 0.531258 0.632169 0.067 Uiso 0.5 1 calc R U P B 1


_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
O001 C00D 1.390(3) . ?
O001 C01E 1.436(3) . ?
O002 C008 1.390(3) . ?
O002 C00Z 1.431(3) . ?
O003 C009 1.382(3) . ?
O003 C018 1.451(3) . ?
O004 C00G 1.391(3) . ?
O004 C01K 1.428(4) . ?
O005 C012 1.221(4) . ?
O006 H006 0.8400 . ?
O006 C015 1.331(4) . ?
C007 H007 0.9500 . ?
C007 C00A 1.391(4) . ?
C007 C00B 1.400(4) . ?
C008 C00B 1.401(4) . ?
C008 C00I 1.400(4) . ?
C009 C00E 1.398(4) . ?
C009 C00S 1.392(4) . ?
C00A C00F 1.395(4) . ?
C00A C00Q 1.541(4) . ?
C00B C00H 1.529(4) . ?
C00C C00D 1.394(4) . ?
C00C C00H 1.518(4) . ?
C00C C00L 1.391(4) . ?
C00D C00M 1.388(4) . ?
C00E C00J 1.402(4) . ?
C00E C00O 1.510(4) . ?
C00F H00F 0.9500 . ?
C00F C00I 1.394(4) . ?
C00G C00X 1.389(4) . ?
C00G C00Y 1.402(4) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00I C00O 1.521(4) . ?
C00J H00J 0.9500 . ?
C00J C00U 1.392(5) . ?
C00K C00R 1.387(4) . ?
C00K C011 1.514(4) . ?
C00K C019 1.394(4) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.394(4) . ?
C00M C00N 1.401(4) . ?
C00M C013 1.519(4) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.390(4) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00P C016 1.534(4) . ?
C00Q C01F 1.539(4) . ?
C00Q C01G 1.537(5) . ?
C00Q C01H 1.542(4) . ?
C00R C010 1.387(4) . ?
C00R C012 1.495(4) . ?
C00S C00T 1.519(4) . ?
C00S C017 1.398(4) . ?
C00T H00E 0.9900 . ?
C00T H00G 0.9900 . ?
C00T C00X 1.531(4) . ?
C00U C017 1.386(5) . ?
C00U C01J 1.541(4) . ?
C00V C00W 1.394(5) . ?
C00V C014 1.389(4) . ?
C00V C01C 1.543(4) . ?
C00W H00W 0.9500 . ?
C00W C00Y 1.386(4) . ?
C00X C014 1.406(4) . ?
C00Y C013 1.529(4) . ?
C00Z H00H 0.9900 . ?
C00Z H00I 0.9900 . ?
C00Z C01B 1.511(4) . ?
C010 H010 0.9500 . ?
C010 C01D 1.384(5) . ?
C011 H01A 0.9900 . ?
C011 H01B 0.9900 . ?
C011 C01A 1.513(4) . ?
C012 C01A 1.462(4) . ?
C013 H01C 0.9900 . ?
C013 H01D 0.9900 . ?
C014 H014 0.9500 . ?
C015 C01A 1.347(4) . ?
C015 C01E 1.500(4) . ?
C016 C1 1.544(6) . ?
C016 C2 1.544(6) . ?
C016 C3 1.535(6) . ?
C016 C9 1.519(6) . ?
C016 C10 1.512(6) . ?
C016 C11 1.506(6) . ?
C017 H017 0.9500 . ?
C018 H01E 0.9900 . ?
C018 H01F 0.9900 . ?
C018 C01L 1.500(5) . ?
C019 H019 0.9500 . ?
C019 C01I 1.387(5) . ?
C01B H01G 0.9900 . ?
C01B H01H 0.9900 . ?
C01B C01M 1.526(5) . ?
C01C C01N 1.532(5) . ?
C01C C01P 1.554(6) . ?
C01C C01S 1.514(6) . ?
C01D H01I 0.9500 . ?
C01D C01I 1.394(5) . ?
C01E H01J 0.9900 . ?
C01E H01K 0.9900 . ?
C01F H01L 0.9800 . ?
C01F H01M 0.9800 . ?
C01F H01N 0.9800 . ?
C01G H01O 0.9800 . ?
C01G H01P 0.9800 . ?
C01G H01Q 0.9800 . ?
C01H H01R 0.9800 . ?
C01H H01S 0.9800 . ?
C01H H01T 0.9800 . ?
C01I H01U 0.9500 . ?
C01J C0 1.520(6) . ?
C01J C4 1.576(6) . ?
C01J C5 1.572(6) . ?
C01J C6 1.519(6) . ?
C01J C7 1.498(6) . ?
C01J C8 1.487(6) . ?
C01K H01V 0.9900 . ?
C01K H01W 0.9900 . ?
C01K C01O 1.507(6) . ?
C01L H01X 0.9900 . ?
C01L H01Y 0.9900 . ?
C01L C01Q 1.527(5) . ?
C01M H01Z 0.9800 . ?
C01M H 0.9800 . ?
C01M HA 0.9800 . ?
C01N H01 0.9800 . ?
C01N HB 0.9800 . ?
C01N HC 0.9800 . ?
C01O H1 0.9900 . ?
C01O HD 0.9900 . ?
C01O C01V 1.501(5) . ?
C01P H2 0.9800 . ?
C01P HE 0.9800 . ?
C01P HF 0.9800 . ?
C01Q H3 0.9800 . ?
C01Q HG 0.9800 . ?
C01Q HH 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C01S H4 0.9800 . ?
C01S HI 0.9800 . ?
C01S HJ 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C01V H5 0.9800 . ?
C01V HK 0.9800 . ?
C01V HL 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 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
C00D O001 C01E 109.1(2) . . ?
C008 O002 C00Z 114.2(2) . . ?
C009 O003 C018 113.1(2) . . ?
C00G O004 C01K 111.5(2) . . ?
C015 O006 H006 109.5 . . ?
C00A C007 H007 119.0 . . ?
C00A C007 C00B 122.0(2) . . ?
C00B C007 H007 119.0 . . ?
O002 C008 C00B 119.8(2) . . ?
O002 C008 C00I 120.1(2) . . ?
C00I C008 C00B 120.0(2) . . ?
O003 C009 C00E 119.6(2) . . ?
O003 C009 C00S 119.2(3) . . ?
C00S C009 C00E 121.1(3) . . ?
C007 C00A C00F 117.1(3) . . ?
C007 C00A C00Q 122.8(2) . . ?
C00F C00A C00Q 120.0(2) . . ?
C007 C00B C008 119.3(2) . . ?
C007 C00B C00H 119.5(2) . . ?
C008 C00B C00H 121.2(2) . . ?
C00D C00C C00H 120.0(2) . . ?
C00L C00C C00D 117.5(2) . . ?
C00L C00C C00H 122.3(2) . . ?
O001 C00D C00C 118.7(2) . . ?
C00M C00D O001 119.0(2) . . ?
C00M C00D C00C 122.3(2) . . ?
C009 C00E C00J 118.1(3) . . ?
C009 C00E C00O 120.7(2) . . ?
C00J C00E C00O 120.7(3) . . ?
C00A C00F H00F 118.6 . . ?
C00I C00F C00A 122.8(3) . . ?
C00I C00F H00F 118.6 . . ?
O004 C00G C00Y 119.4(3) . . ?
C00X C00G O004 119.8(3) . . ?
C00X C00G C00Y 120.9(3) . . ?
C00B C00H H00A 109.6 . . ?
C00B C00H H00B 109.6 . . ?
C00C C00H C00B 110.4(2) . . ?
C00C C00H H00A 109.6 . . ?
C00C C00H H00B 109.6 . . ?
H00A C00H H00B 108.1 . . ?
C008 C00I C00O 122.8(3) . . ?
C00F C00I C008 118.7(2) . . ?
C00F C00I C00O 118.3(2) . . ?
C00E C00J H00J 119.0 . . ?
C00U C00J C00E 122.1(3) . . ?
C00U C00J H00J 119.0 . . ?
C00R C00K C011 111.5(3) . . ?
C00R C00K C019 119.8(3) . . ?
C019 C00K C011 128.7(3) . . ?
C00C C00L H00L 118.8 . . ?
C00C C00L C00P 122.5(3) . . ?
C00P C00L H00L 118.8 . . ?
C00D C00M C00N 117.9(3) . . ?
C00D C00M C013 119.9(2) . . ?
C00N C00M C013 122.0(2) . . ?
C00M C00N H00N 119.1 . . ?
C00P C00N C00M 121.9(2) . . ?
C00P C00N H00N 119.1 . . ?
C00E C00O C00I 109.0(2) . . ?
C00E C00O H00C 109.9 . . ?
C00E C00O H00D 109.9 . . ?
C00I C00O H00C 109.9 . . ?
C00I C00O H00D 109.9 . . ?
H00C C00O H00D 108.3 . . ?
C00L C00P C016 119.6(3) . . ?
C00N C00P C00L 117.8(2) . . ?
C00N C00P C016 122.6(2) . . ?
C00A C00Q C01H 110.5(3) . . ?
C01F C00Q C00A 111.9(2) . . ?
C01F C00Q C01H 108.1(3) . . ?
C01G C00Q C00A 109.0(3) . . ?
C01G C00Q C01F 108.7(3) . . ?
C01G C00Q C01H 108.5(3) . . ?
C00K C00R C010 121.6(3) . . ?
C00K C00R C012 109.9(3) . . ?
C010 C00R C012 128.5(3) . . ?
C009 C00S C00T 120.5(3) . . ?
C009 C00S C017 118.5(3) . . ?
C017 C00S C00T 120.8(3) . . ?
C00S C00T H00E 109.6 . . ?
C00S C00T H00G 109.6 . . ?
C00S C00T C00X 110.2(2) . . ?
H00E C00T H00G 108.1 . . ?
C00X C00T H00E 109.6 . . ?
C00X C00T H00G 109.6 . . ?
C00J C00U C01J 121.4(3) . . ?
C017 C00U C00J 117.8(3) . . ?
C017 C00U C01J 120.5(3) . . ?
C00W C00V C01C 119.6(3) . . ?
C014 C00V C00W 117.2(3) . . ?
C014 C00V C01C 123.2(3) . . ?
C00V C00W H00W 118.6 . . ?
C00Y C00W C00V 122.7(3) . . ?
C00Y C00W H00W 118.6 . . ?
C00G C00X C00T 122.2(3) . . ?
C00G C00X C014 118.5(3) . . ?
C014 C00X C00T 119.3(3) . . ?
C00G C00Y C013 122.0(3) . . ?
C00W C00Y C00G 118.4(3) . . ?
C00W C00Y C013 119.4(3) . . ?
O002 C00Z H00H 110.0 . . ?
O002 C00Z H00I 110.0 . . ?
O002 C00Z C01B 108.6(3) . . ?
H00H C00Z H00I 108.4 . . ?
C01B C00Z H00H 110.0 . . ?
C01B C00Z H00I 110.0 . . ?
C00R C010 H010 120.8 . . ?
C01D C010 C00R 118.5(3) . . ?
C01D C010 H010 120.8 . . ?
C00K C011 H01A 111.3 . . ?
C00K C011 H01B 111.3 . . ?
C00K C011 C01A 102.3(2) . . ?
H01A C011 H01B 109.2 . . ?
C01A C011 H01A 111.3 . . ?
C01A C011 H01B 111.3 . . ?
O005 C012 C00R 125.8(3) . . ?
O005 C012 C01A 128.8(3) . . ?
C01A C012 C00R 105.4(2) . . ?
C00M C013 C00Y 108.8(2) . . ?
C00M C013 H01C 109.9 . . ?
C00M C013 H01D 109.9 . . ?
C00Y C013 H01C 109.9 . . ?
C00Y C013 H01D 109.9 . . ?
H01C C013 H01D 108.3 . . ?
C00V C014 C00X 122.2(3) . . ?
C00V C014 H014 118.9 . . ?
C00X C014 H014 118.9 . . ?
O006 C015 C01A 119.5(3) . . ?
O006 C015 C01E 117.8(3) . . ?
C01A C015 C01E 122.7(3) . . ?
C00P C016 C1 108.7(4) . . ?
C00P C016 C2 106.7(4) . . ?
C00P C016 C3 106.0(3) . . ?
C3 C016 C1 105.3(5) . . ?
C9 C016 C00P 109.3(3) . . ?
C9 C016 C2 105.6(5) . . ?
C10 C016 C00P 116.6(5) . . ?
C10 C016 C2 105.1(6) . . ?
C10 C016 C9 112.8(5) . . ?
C11 C016 C00P 115.3(4) . . ?
C11 C016 C1 109.5(6) . . ?
C11 C016 C3 111.5(5) . . ?
C00S C017 H017 118.9 . . ?
C00U C017 C00S 122.1(3) . . ?
C00U C017 H017 118.9 . . ?
O003 C018 H01E 109.3 . . ?
O003 C018 H01F 109.3 . . ?
O003 C018 C01L 111.6(3) . . ?
H01E C018 H01F 108.0 . . ?
C01L C018 H01E 109.3 . . ?
C01L C018 H01F 109.3 . . ?
C00K C019 H019 120.6 . . ?
C01I C019 C00K 118.8(3) . . ?
C01I C019 H019 120.6 . . ?
C012 C01A C011 110.9(3) . . ?
C015 C01A C011 124.8(3) . . ?
C015 C01A C012 124.2(3) . . ?
C00Z C01B H01G 109.2 . . ?
C00Z C01B H01H 109.2 . . ?
C00Z C01B C01M 112.1(3) . . ?
H01G C01B H01H 107.9 . . ?
C01M C01B H01G 109.2 . . ?
C01M C01B H01H 109.2 . . ?
C00V C01C C01P 108.6(3) . . ?
C01N C01C C00V 109.2(3) . . ?
C01N C01C C01P 108.4(3) . . ?
C01S C01C C00V 112.3(3) . . ?
C01S C01C C01N 109.7(4) . . ?
C01S C01C C01P 108.5(4) . . ?
C010 C01D H01I 119.8 . . ?
C010 C01D C01I 120.4(3) . . ?
C01I C01D H01I 119.8 . . ?
O001 C01E C015 107.5(2) . . ?
O001 C01E H01J 110.2 . . ?
O001 C01E H01K 110.2 . . ?
C015 C01E H01J 110.2 . . ?
C015 C01E H01K 110.2 . . ?
H01J C01E H01K 108.5 . . ?
C00Q C01F H01L 109.5 . . ?
C00Q C01F H01M 109.5 . . ?
C00Q C01F H01N 109.5 . . ?
H01L C01F H01M 109.5 . . ?
H01L C01F H01N 109.5 . . ?
H01M C01F H01N 109.5 . . ?
C00Q C01G H01O 109.5 . . ?
C00Q C01G H01P 109.5 . . ?
C00Q C01G H01Q 109.5 . . ?
H01O C01G H01P 109.5 . . ?
H01O C01G H01Q 109.5 . . ?
H01P C01G H01Q 109.5 . . ?
C00Q C01H H01R 109.5 . . ?
C00Q C01H H01S 109.5 . . ?
C00Q C01H H01T 109.5 . . ?
H01R C01H H01S 109.5 . . ?
H01R C01H H01T 109.5 . . ?
H01S C01H H01T 109.5 . . ?
C019 C01I C01D 120.9(3) . . ?
C019 C01I H01U 119.5 . . ?
C01D C01I H01U 119.5 . . ?
C00U C01J C4 107.4(4) . . ?
C00U C01J C5 104.9(4) . . ?
C0 C01J C00U 110.8(5) . . ?
C0 C01J C5 102.0(6) . . ?
C6 C01J C00U 114.1(5) . . ?
C6 C01J C4 104.0(5) . . ?
C7 C01J C00U 110.9(4) . . ?
C7 C01J C4 105.7(6) . . ?
C7 C01J C6 114.0(5) . . ?
C8 C01J C00U 115.0(4) . . ?
C8 C01J C0 117.1(6) . . ?
C8 C01J C5 105.2(6) . . ?
O004 C01K H01V 109.8 . . ?
O004 C01K H01W 109.8 . . ?
O004 C01K C01O 109.2(3) . . ?
H01V C01K H01W 108.3 . . ?
C01O C01K H01V 109.8 . . ?
C01O C01K H01W 109.8 . . ?
C018 C01L H01X 109.6 . . ?
C018 C01L H01Y 109.6 . . ?
C018 C01L C01Q 110.2(3) . . ?
H01X C01L H01Y 108.1 . . ?
C01Q C01L H01X 109.6 . . ?
C01Q C01L H01Y 109.6 . . ?
C01B C01M H01Z 109.5 . . ?
C01B C01M H 109.5 . . ?
C01B C01M HA 109.5 . . ?
H01Z C01M H 109.5 . . ?
H01Z C01M HA 109.5 . . ?
H C01M HA 109.5 . . ?
C01C C01N H01 109.5 . . ?
C01C C01N HB 109.5 . . ?
C01C C01N HC 109.5 . . ?
H01 C01N HB 109.5 . . ?
H01 C01N HC 109.5 . . ?
HB C01N HC 109.5 . . ?
C01K C01O H1 109.6 . . ?
C01K C01O HD 109.6 . . ?
H1 C01O HD 108.1 . . ?
C01V C01O C01K 110.3(4) . . ?
C01V C01O H1 109.6 . . ?
C01V C01O HD 109.6 . . ?
C01C C01P H2 109.5 . . ?
C01C C01P HE 109.5 . . ?
C01C C01P HF 109.5 . . ?
H2 C01P HE 109.5 . . ?
H2 C01P HF 109.5 . . ?
HE C01P HF 109.5 . . ?
C01L C01Q H3 109.5 . . ?
C01L C01Q HG 109.5 . . ?
C01L C01Q HH 109.5 . . ?
H3 C01Q HG 109.5 . . ?
H3 C01Q HH 109.5 . . ?
HG C01Q HH 109.5 . . ?
C01J C0 H0A 109.5 . . ?
C01J C0 H0B 109.5 . . ?
C01J C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C01C C01S H4 109.5 . . ?
C01C C01S HI 109.5 . . ?
C01C C01S HJ 109.5 . . ?
H4 C01S HI 109.5 . . ?
H4 C01S HJ 109.5 . . ?
HI C01S HJ 109.5 . . ?
C016 C1 H1A 109.5 . . ?
C016 C1 H1B 109.5 . . ?
C016 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C016 C2 H2A 109.5 . . ?
C016 C2 H2B 109.5 . . ?
C016 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01O C01V H5 109.5 . . ?
C01O C01V HK 109.5 . . ?
C01O C01V HL 109.5 . . ?
H5 C01V HK 109.5 . . ?
H5 C01V HL 109.5 . . ?
HK C01V HL 109.5 . . ?
C016 C3 H3A 109.5 . . ?
C016 C3 H3B 109.5 . . ?
C016 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C01J C4 H4A 109.5 . . ?
C01J C4 H4B 109.5 . . ?
C01J C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01J C5 H5A 109.5 . . ?
C01J C5 H5B 109.5 . . ?
C01J C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01J C6 H6A 109.5 . . ?
C01J C6 H6B 109.5 . . ?
C01J C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01J C7 H7A 109.5 . . ?
C01J C7 H7B 109.5 . . ?
C01J C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C01J C8 H8A 109.5 . . ?
C01J C8 H8B 109.5 . . ?
C01J C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C016 C9 H9A 109.5 . . ?
C016 C9 H9B 109.5 . . ?
C016 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C016 C10 H10A 109.5 . . ?
C016 C10 H10B 109.5 . . ?
C016 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C016 C11 H11A 109.5 . . ?
C016 C11 H11B 109.5 . . ?
C016 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O006 H006 O001 0.84 2.03 2.560(3) 120.1 . yes

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
O001 C00D C00M C00N 175.0(2) . . . . ?
O001 C00D C00M C013 -10.0(4) . . . . ?
O002 C008 C00B C007 -178.1(2) . . . . ?
O002 C008 C00B C00H -0.9(4) . . . . ?
O002 C008 C00I C00F 179.4(2) . . . . ?
O002 C008 C00I C00O 4.7(4) . . . . ?
O002 C00Z C01B C01M -177.3(3) . . . . ?
O003 C009 C00E C00J 178.3(2) . . . . ?
O003 C009 C00E C00O -10.0(4) . . . . ?
O003 C009 C00S C00T 6.6(4) . . . . ?
O003 C009 C00S C017 -178.2(2) . . . . ?
O003 C018 C01L C01Q -169.3(3) . . . . ?
O004 C00G C00X C00T -4.9(4) . . . . ?
O004 C00G C00X C014 177.7(2) . . . . ?
O004 C00G C00Y C00W -177.4(2) . . . . ?
O004 C00G C00Y C013 6.7(4) . . . . ?
O004 C01K C01O C01V 69.6(4) . . . . ?
O005 C012 C01A C011 179.9(3) . . . . ?
O005 C012 C01A C015 -3.3(5) . . . . ?
O006 C015 C01A C011 -1.9(5) . . . . ?
O006 C015 C01A C012 -178.4(3) . . . . ?
O006 C015 C01E O001 -0.5(4) . . . . ?
C007 C00A C00F C00I 0.3(4) . . . . ?
C007 C00A C00Q C01F -12.8(4) . . . . ?
C007 C00A C00Q C01G 107.5(3) . . . . ?
C007 C00A C00Q C01H -133.3(3) . . . . ?
C007 C00B C00H C00C 56.6(3) . . . . ?
C008 O002 C00Z C01B -172.3(2) . . . . ?
C008 C00B C00H C00C -120.6(3) . . . . ?
C008 C00I C00O C00E 109.4(3) . . . . ?
C009 O003 C018 C01L -96.9(3) . . . . ?
C009 C00E C00J C00U 2.0(4) . . . . ?
C009 C00E C00O C00I -73.5(3) . . . . ?
C009 C00S C00T C00X 82.1(3) . . . . ?
C009 C00S C017 C00U -2.0(4) . . . . ?
C00A C007 C00B C008 -1.0(4) . . . . ?
C00A C007 C00B C00H -178.2(2) . . . . ?
C00A C00F C00I C008 -1.8(4) . . . . ?
C00A C00F C00I C00O 173.1(3) . . . . ?
C00B C007 C00A C00F 1.1(4) . . . . ?
C00B C007 C00A C00Q -179.6(3) . . . . ?
C00B C008 C00I C00F 1.9(4) . . . . ?
C00B C008 C00I C00O -172.8(2) . . . . ?
C00C C00D C00M C00N -5.1(4) . . . . ?
C00C C00D C00M C013 169.9(3) . . . . ?
C00C C00L C00P C00N -1.7(4) . . . . ?
C00C C00L C00P C016 -179.2(3) . . . . ?
C00D O001 C01E C015 -178.6(2) . . . . ?
C00D C00C C00H C00B 78.2(3) . . . . ?
C00D C00C C00L C00P -1.7(4) . . . . ?
C00D C00M C00N C00P 1.5(4) . . . . ?
C00D C00M C013 C00Y -73.9(3) . . . . ?
C00E C009 C00S C00T -169.7(2) . . . . ?
C00E C009 C00S C017 5.4(4) . . . . ?
C00E C00J C00U C017 1.2(4) . . . . ?
C00E C00J C00U C01J 174.9(3) . . . . ?
C00F C00A C00Q C01F 166.5(3) . . . . ?
C00F C00A C00Q C01G -73.2(3) . . . . ?
C00F C00A C00Q C01H 46.0(4) . . . . ?
C00F C00I C00O C00E -65.3(3) . . . . ?
C00G O004 C01K C01O -179.8(3) . . . . ?
C00G C00X C014 C00V 0.5(4) . . . . ?
C00G C00Y C013 C00M 111.9(3) . . . . ?
C00H C00C C00D O001 10.0(4) . . . . ?
C00H C00C C00D C00M -169.9(2) . . . . ?
C00H C00C C00L C00P 173.3(2) . . . . ?
C00I C008 C00B C007 -0.6(4) . . . . ?
C00I C008 C00B C00H 176.6(2) . . . . ?
C00J C00E C00O C00I 98.0(3) . . . . ?
C00J C00U C017 C00S -1.2(5) . . . . ?
C00J C00U C01J C0 146.7(5) . . . . ?
C00J C00U C01J C4 48.6(5) . . . . ?
C00J C00U C01J C5 -103.9(5) . . . . ?
C00J C00U C01J C6 163.3(5) . . . . ?
C00J C00U C01J C7 -66.4(6) . . . . ?
C00J C00U C01J C8 11.1(6) . . . . ?
C00K C00R C010 C01D 1.0(5) . . . . ?
C00K C00R C012 O005 178.9(3) . . . . ?
C00K C00R C012 C01A -1.1(3) . . . . ?
C00K C011 C01A C012 1.1(3) . . . . ?
C00K C011 C01A C015 -175.7(3) . . . . ?
C00K C019 C01I C01D 1.0(5) . . . . ?
C00L C00C C00D O001 -174.9(2) . . . . ?
C00L C00C C00D C00M 5.2(4) . . . . ?
C00L C00C C00H C00B -96.6(3) . . . . ?
C00L C00P C016 C1 -156.5(6) . . . . ?
C00L C00P C016 C2 -52.9(5) . . . . ?
C00L C00P C016 C3 90.7(4) . . . . ?
C00L C00P C016 C9 60.8(5) . . . . ?
C00L C00P C016 C10 -169.9(6) . . . . ?
C00L C00P C016 C11 -33.2(5) . . . . ?
C00M C00N C00P C00L 1.8(4) . . . . ?
C00M C00N C00P C016 179.2(3) . . . . ?
C00N C00M C013 C00Y 100.9(3) . . . . ?
C00N C00P C016 C1 26.1(6) . . . . ?
C00N C00P C016 C2 129.7(4) . . . . ?
C00N C00P C016 C3 -86.7(4) . . . . ?
C00N C00P C016 C9 -116.6(5) . . . . ?
C00N C00P C016 C10 12.7(7) . . . . ?
C00N C00P C016 C11 149.4(5) . . . . ?
C00O C00E C00J C00U -169.7(3) . . . . ?
C00Q C00A C00F C00I -179.0(3) . . . . ?
C00R C00K C011 C01A -1.8(3) . . . . ?
C00R C00K C019 C01I -1.7(5) . . . . ?
C00R C010 C01D C01I -1.7(6) . . . . ?
C00R C012 C01A C011 -0.1(3) . . . . ?
C00R C012 C01A C015 176.7(3) . . . . ?
C00S C009 C00E C00J -5.4(4) . . . . ?
C00S C009 C00E C00O 166.3(2) . . . . ?
C00S C00T C00X C00G -119.5(3) . . . . ?
C00S C00T C00X C014 57.9(3) . . . . ?
C00T C00S C017 C00U 173.1(3) . . . . ?
C00T C00X C014 C00V -177.0(3) . . . . ?
C00V C00W C00Y C00G -1.1(4) . . . . ?
C00V C00W C00Y C013 175.0(3) . . . . ?
C00W C00V C014 C00X 2.2(4) . . . . ?
C00W C00V C01C C01N -64.0(4) . . . . ?
C00W C00V C01C C01P 54.0(4) . . . . ?
C00W C00V C01C C01S 174.0(4) . . . . ?
C00W C00Y C013 C00M -64.0(3) . . . . ?
C00X C00G C00Y C00W 3.9(4) . . . . ?
C00X C00G C00Y C013 -172.1(3) . . . . ?
C00Y C00G C00X C00T 173.8(3) . . . . ?
C00Y C00G C00X C014 -3.6(4) . . . . ?
C00Z O002 C008 C00B -97.2(3) . . . . ?
C00Z O002 C008 C00I 85.3(3) . . . . ?
C010 C00R C012 O005 -1.7(5) . . . . ?
C010 C00R C012 C01A 178.3(3) . . . . ?
C010 C01D C01I C019 0.7(6) . . . . ?
C011 C00K C00R C010 -177.5(3) . . . . ?
C011 C00K C00R C012 1.9(4) . . . . ?
C011 C00K C019 C01I 176.2(3) . . . . ?
C012 C00R C010 C01D -178.3(3) . . . . ?
C013 C00M C00N C00P -173.4(3) . . . . ?
C014 C00V C00W C00Y -1.9(4) . . . . ?
C014 C00V C01C C01N 117.6(4) . . . . ?
C014 C00V C01C C01P -124.4(4) . . . . ?
C014 C00V C01C C01S -4.4(5) . . . . ?
C017 C00S C00T C00X -92.9(3) . . . . ?
C017 C00U C01J C0 -39.8(6) . . . . ?
C017 C00U C01J C4 -137.9(5) . . . . ?
C017 C00U C01J C5 69.6(5) . . . . ?
C017 C00U C01J C6 -23.2(6) . . . . ?
C017 C00U C01J C7 107.1(5) . . . . ?
C017 C00U C01J C8 -175.4(5) . . . . ?
C018 O003 C009 C00E -74.7(3) . . . . ?
C018 O003 C009 C00S 108.9(3) . . . . ?
C019 C00K C00R C010 0.7(5) . . . . ?
C019 C00K C00R C012 -179.9(3) . . . . ?
C019 C00K C011 C01A -179.9(3) . . . . ?
C01A C015 C01E O001 -178.5(3) . . . . ?
C01C C00V C00W C00Y 179.6(3) . . . . ?
C01C C00V C014 C00X -179.4(3) . . . . ?
C01E O001 C00D C00C 86.9(3) . . . . ?
C01E O001 C00D C00M -93.2(3) . . . . ?
C01E C015 C01A C011 176.1(3) . . . . ?
C01E C015 C01A C012 -0.3(5) . . . . ?
C01J C00U C017 C00S -175.0(3) . . . . ?
C01K O004 C00G C00X -84.7(3) . . . . ?
C01K O004 C00G C00Y 96.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2'
####################################################################### 
# 
# 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_ie86_full
_database_code_depnum_ccdc_archive 'CCDC 2208237'
loop_
_audit_author_name
_audit_author_address
'Stanislav Bezzubov'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_audit_creation_date             2022-09-20
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
bezzubov@igic.ras.ru
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C86 H94 N6 O8'
_chemical_formula_sum            'C86 H94 N6 O8'
_chemical_formula_weight         1339.67
_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'
N N 0.0061 0.0033 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   61.4200(19)
_cell_length_b                   61.4200(19)
_cell_length_c                   10.6481(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     34787(2)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1341 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.9336.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             12888
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1058
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            179997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.950
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7806
_reflns_number_total             13683
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         13683
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1490
_refine_ls_R_factor_gt           0.0901
_refine_ls_restrained_S_all      1.034
_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)+(0.1332P)²+103.2911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2791
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C20-C15 = C1A-C15 = C1C-C1A = C21-C1C
 1.38 with sigma of 0.01
 N3-N1
 1.33 with sigma of 0.01
 N4-N0
 1.33 with sigma of 0.01
 O1-C14 = O0-C13
 1.46 with sigma of 0.01
 C20-C19
 1.38 with sigma of 0.02
 C8-C17
 1.52 with sigma of 0.02
 C17-C02N
 1.52 with sigma of 0.02
 C3-C1B \\sim C1B-C02R \\sim C2-C1B
 with sigma of 0.01
 C6-C01H \\sim C01H-C0 \\sim C4-C01H \\sim C7-C01H
 with sigma of 0.01
 C9-C01B \\sim C11-C01B
 with sigma of 0.01
 N2-N1 \\sim N5-N4
 with sigma of 0.01
 C12-C01M \\sim C10-C01M
 with sigma of 0.01
 N2-C01M \\sim N5-C01M
 with sigma of 0.01
 N0-C10 \\sim N3-C12
 with sigma of 0.01
 N3-C11 \\sim N0-C9
 with sigma of 0.01
 C14-C01C \\sim C13-C01C
 with sigma of 0.01
 O1-C00F \\sim O0-C00F
 with sigma of 0.01
 C19-C16 \\sim C18-C16
 with sigma of 0.01
3. Restrained planarity
 C01M, C12, N3, N1, N2
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2) = Uanis(C10) = Uanis(N3) = Uanis(N4) = Uanis(N5) =
Uanis(C12) = Uanis(C9) = Uanis(C11)
Uanis(C6) = Uanis(C0) = Uanis(C4) = Uanis(C7)
Uiso(C14) = Uiso(O1)
Uanis(C3) = Uanis(C1B) = Uanis(C2) = Uanis(C02R)
Uanis(C021) = Uanis(C02C) = Uanis(C02L) = Uanis(C02O) = Uanis(C02Q) =
Uanis(C02I)
5. Others
 Fixed Sof: O0(0.6) N0(0.5) C19(0.6) H19(0.6) C16(0.6) C18(0.6) H18(0.6)
 C15(0.4) H15(0.4) H01I(0.5) H01J(0.5) H01K(0.5) H01L(0.5) N1(0.5) N2(0.5)
 C13(0.6) H13A(0.6) H13B(0.6) C10(0.5) H10(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 C17(0.4) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C0(0.5) H0A(0.5) H0B(0.5) H0C(0.5)
 C02N(0.4) H02W(0.4) H02X(0.4) H02Y(0.4) C02R(0.6) H02(0.6) HB(0.6) HC(0.6)
 C1(0.4) H1A(0.4) H1B(0.4) H1C(0.4) C2(0.6) H2A(0.6) H2B(0.6) H2C(0.6) C3(0.6)
 H3A(0.6) H3B(0.6) H3C(0.6) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5)
 H7B(0.5) H7C(0.5) C8(0.4) H8A(0.4) H8B(0.4) H8C(0.4) C11(0.5) H11A(0.5)
 H11B(0.5) N3(0.5) N4(0.5) N5(0.5) C12(0.5) H12(0.5) O1(0.4) C14(0.4) H14A(0.4)
 H14B(0.4) C1A(0.4) C1B(0.6) C1C(0.4) H1CA(0.4)
6.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00W(H00C,H00E), C00Y(H00F,H00G), C00Z(H00I,H00J), C013(H01A,
 H01B), C014(H01C,H01D), C019(H01E,H01F), C01A(H01G,H01H), C01B(H01I,H01J),
 C01B(H01K,H01L), C01O(H01O,H01P), C13(H13A,H13B), C9(H9A,H9B), C11(H11A,H11B),
 C14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00H(H00H), C19(H19), C18(H18), C00O(H00O), C00P(H00P),
 C00T(H00T), C011(H011), C15(H15), C018(H018), C01I(H01M), C01N(H01N),
 C01R(H01T), C01S(H01U), C01T(H01V), C01U(H01W), C10(H10), C01Z(H01Z),
 C02C(H02D), C02L(H02L), C02O(H02O), C02Q(H02Q), C02I(H02I), C022(H022),
 C025(H025), C027(H027), C028(H028), C029(H029), C02E(H02R), C02F(H02S),
 C02J(H02T), C02K(H02U), C02M(H02V), C12(H12), C1C(H1CA)
6.c Fitted hexagon refined as free rotating group:
 C021(C02C,C02L,C02O,C02Q,C02I)
6.d Idealised Me refined as rotating group:
 C01P(H01Q,H01R,H01S), C5(H5A,H5B,H5C), C020(H02A,H02B,H02C), C026(H02E,H02F,
 H02G), C02A(H02H,H02J,H02K), C02B(H02M,H02N,H02P), C4(H4A,H4B,H4C), C0(H0A,H0B,
 H0C), C02N(H02W,H02X,H02Y), C02P(H02Z,H,HA), C02R(H02,HB,HC), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,
 H8C)
6.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O015(H015)
;
_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
O001 O 0.78880(5) 0.59042(5) 0.7092(2) 0.0430(6) Uani 1 1 d . . . . .
O002 O 0.79480(5) 0.53553(5) 0.3106(2) 0.0484(7) Uani 1 1 d . . . . .
O003 O 0.80325(5) 0.54641(5) 0.6338(2) 0.0536(7) Uani 1 1 d . . . . .
O0 O 0.77518(14) 0.5697(2) 0.4114(12) 0.059(3) Uani 0.6 1 d D . P A 2
O005 O 0.79646(6) 0.59333(6) 0.1913(3) 0.0683(9) Uani 1 1 d . . . . .
O006 O 0.83091(7) 0.62852(7) 0.0720(3) 0.0739(9) Uani 1 1 d . . . . .
H006 H 0.819585 0.613577 0.084529 0.111 Uiso 1 1 calc R U . . .
N007 N 0.86488(7) 0.64547(7) 0.6954(3) 0.0558(9) Uani 1 1 d . . . . .
C008 C 0.76414(7) 0.57115(7) 0.7289(3) 0.0402(9) Uani 1 1 d . . . . .
C009 C 0.75930(7) 0.55139(7) 0.8094(3) 0.0408(9) Uani 1 1 d . . . . .
C00A C 0.74056(7) 0.57806(7) 0.4371(3) 0.0434(9) Uani 1 1 d . . . . .
C00B C 0.74470(7) 0.57161(7) 0.6636(3) 0.0427(9) Uani 1 1 d . . . . .
O00C O 0.84073(8) 0.58177(7) 0.4938(4) 0.0917(11) Uani 1 1 d . . . . .
C00D C 0.73445(7) 0.53290(8) 0.8294(3) 0.0451(9) Uani 1 1 d . . . . .
H00D H 0.731046 0.519586 0.885889 0.054 Uiso 1 1 calc R U . . .
N0 N 0.8579(3) 0.5876(3) 0.0829(12) 0.058(3) Uani 0.5 1 d D . P B 1
C00F C 0.75269(7) 0.56759(8) 0.3714(3) 0.0457(9) Uani 1 1 d D . . . .
C00G C 0.77893(7) 0.52487(8) 0.8173(3) 0.0451(9) Uani 1 1 d . . . . .
C00H C 0.71795(7) 0.57446(8) 0.3904(4) 0.0490(10) Uani 1 1 d . . . . .
H00H H 0.709685 0.581783 0.433893 0.059 Uiso 1 1 calc R U . . .
N00I N 0.86519(8) 0.65698(8) 0.5874(4) 0.0717(11) Uani 1 1 d . . . . .
C00J C 0.78803(7) 0.52405(8) 0.6981(4) 0.0474(10) Uani 1 1 d . . . . .
N00K N 0.88831(8) 0.67481(8) 0.5676(4) 0.0719(11) Uani 1 1 d . . . . .
C00L C 0.78082(7) 0.54879(8) 0.8658(3) 0.0460(9) Uani 1 1 d . . . . .
H00A H 0.797192 0.563385 0.841423 0.055 Uiso 1 1 calc R U . . .
H00B H 0.779649 0.548279 0.958550 0.055 Uiso 1 1 calc R U . . .
C00M C 0.77048(7) 0.51629(7) 0.3368(4) 0.0470(10) Uani 1 1 d . . . . .
C20 C 0.75022(7) 0.51644(8) 0.2769(4) 0.0483(10) Uani 1 1 d D . . . .
C19 C 0.72701(14) 0.49376(18) 0.3017(9) 0.045(3) Uani 0.6 1 d D . P C 2
H19 H 0.712491 0.492458 0.262723 0.054 Uiso 0.6 1 calc R U P C 2
C16 C 0.72305(19) 0.47336(19) 0.3757(10) 0.048(2) Uani 0.6 1 d D . P C 2
C18 C 0.74375(17) 0.4760(2) 0.4414(12) 0.047(3) Uani 0.6 1 d D . P C 2
H18 H 0.742267 0.463496 0.498731 0.057 Uiso 0.6 1 calc R U P C 2
C21 C 0.76658(8) 0.49750(8) 0.4206(4) 0.0499(10) Uani 1 1 d D . . . .
C00N C 0.71437(7) 0.53311(8) 0.7701(4) 0.0475(10) Uani 1 1 d . . . . .
C00O C 0.72024(7) 0.55257(8) 0.6871(4) 0.0466(9) Uani 1 1 d . . . . .
H00O H 0.706892 0.552940 0.643956 0.056 Uiso 1 1 calc R U . . .
C00P C 0.76559(7) 0.50256(8) 0.8837(4) 0.0496(10) Uani 1 1 d . . . . .
H00P H 0.759876 0.503150 0.965880 0.059 Uiso 1 1 calc R U . . .
C00R C 0.70684(7) 0.56055(8) 0.2825(4) 0.0517(10) Uani 1 1 d . . . . .
C00T C 0.71911(7) 0.54957(8) 0.2228(4) 0.0494(10) Uani 1 1 d . . . . .
H00T H 0.711694 0.539687 0.149883 0.059 Uiso 1 1 calc R U . . .
C00U C 0.78178(7) 0.50108(8) 0.6416(4) 0.0505(10) Uani 1 1 d . . . . .
C00V C 0.76022(8) 0.47938(8) 0.8351(4) 0.0525(10) Uani 1 1 d . . . . .
C00W C 0.74959(8) 0.59083(8) 0.5631(4) 0.0494(10) Uani 1 1 d . . . . .
H00C H 0.767818 0.603103 0.558732 0.059 Uiso 1 1 calc R U . . .
H00E H 0.740714 0.600077 0.584264 0.059 Uiso 1 1 calc R U . . .
C00X C 0.74161(7) 0.55243(8) 0.2653(3) 0.0479(10) Uani 1 1 d . . . . .
C00Y C 0.79644(8) 0.61067(7) 0.7985(4) 0.0496(10) Uani 1 1 d . . . . .
H00F H 0.798113 0.605031 0.883247 0.059 Uiso 1 1 calc R U . . .
H00G H 0.783718 0.616054 0.802370 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.78801(9) 0.49981(9) 0.5055(4) 0.0570(11) Uani 1 1 d . . . . .
H00I H 0.790293 0.485111 0.492426 0.068 Uiso 1 1 calc R U . . .
H00J H 0.803927 0.515160 0.483091 0.068 Uiso 1 1 calc R U . . .
C010 C 0.90306(8) 0.67494(8) 0.6621(4) 0.0552(11) Uani 1 1 d . . . . .
C011 C 0.88812(8) 0.65603(8) 0.7436(4) 0.0545(11) Uani 1 1 d . . . . .
H011 H 0.893183 0.651380 0.818514 0.065 Uiso 1 1 calc R U . . .
C15 C 0.72506(19) 0.4980(3) 0.2754(16) 0.038(4) Uiso 0.4 1 d D . P C 1
H15 H 0.712219 0.498854 0.229585 0.046 Uiso 0.4 1 calc R U P C 1
C013 C 0.84132(8) 0.62481(8) 0.7421(4) 0.0520(10) Uani 1 1 d . . . . .
H01A H 0.844238 0.619324 0.824759 0.062 Uiso 1 1 calc R U . . .
H01B H 0.835229 0.610422 0.683523 0.062 Uiso 1 1 calc R U . . .
C014 C 0.75355(8) 0.53879(9) 0.2017(4) 0.0560(11) Uani 1 1 d . . . . .
H01C H 0.745903 0.532987 0.117660 0.067 Uiso 1 1 calc R U . . .
H01D H 0.771725 0.550664 0.189739 0.067 Uiso 1 1 calc R U . . .
O015 O 0.88463(9) 0.61606(9) 0.4566(4) 0.1094(14) Uani 1 1 d . . . . .
H015 H 0.869230 0.606187 0.444427 0.164 Uiso 1 1 calc R U . . .
C016 C 0.68215(8) 0.55716(9) 0.2291(4) 0.0615(12) Uani 1 1 d . . . . .
C018 C 0.76831(8) 0.47922(8) 0.7122(4) 0.0538(11) Uani 1 1 d . . . . .
H018 H 0.764451 0.463583 0.675545 0.065 Uiso 1 1 calc R U . . .
C019 C 0.82148(8) 0.63231(8) 0.7557(4) 0.0527(10) Uani 1 1 d . . . . .
H01E H 0.819209 0.638593 0.673911 0.063 Uiso 1 1 calc R U . . .
H01F H 0.827302 0.646206 0.817198 0.063 Uiso 1 1 calc R U . . .
C01A C 0.80688(8) 0.52732(9) 0.2215(4) 0.0581(11) Uani 1 1 d . . . . .
H01G H 0.796833 0.521654 0.143302 0.070 Uiso 1 1 calc R U . . .
H01H H 0.807954 0.512970 0.256665 0.070 Uiso 1 1 calc R U . . .
C01B C 0.83278(8) 0.54855(9) 0.1927(4) 0.0573(11) Uani 1 1 d D . . . .
H01I H 0.840850 0.557585 0.271367 0.069 Uiso 0.5 1 calc R U P D 1
H01J H 0.843047 0.541678 0.157884 0.069 Uiso 0.5 1 calc R U P D 1
H01K H 0.842159 0.555180 0.272225 0.069 Uiso 0.5 1 calc R U P E 2
H01L H 0.841825 0.542142 0.141502 0.069 Uiso 0.5 1 calc R U P E 2
C01C C 0.80710(9) 0.60415(10) 0.2910(4) 0.0629(13) Uani 1 1 d D . . . .
C01D C 0.93002(9) 0.69345(9) 0.6655(5) 0.0624(12) Uani 1 1 d . . . . .
C01E C 0.68710(8) 0.51196(9) 0.7867(4) 0.0611(12) Uani 1 1 d . . . . .
C01G C 0.84063(9) 0.63952(9) 0.1809(4) 0.0608(12) Uani 1 1 d . . . . .
C01H C 0.74430(8) 0.45506(9) 0.9091(4) 0.0632(12) Uani 1 1 d D . . . .
C01I C 0.82982(9) 0.62813(9) 0.2886(4) 0.0627(12) Uani 1 1 d . . . . .
H01M H 0.837367 0.636095 0.365742 0.075 Uiso 1 1 calc R U . . .
C01J C 0.86332(9) 0.66423(9) 0.1674(4) 0.0614(12) Uani 1 1 d . . . . .
N1 N 0.86378(17) 0.5925(2) -0.0400(11) 0.0740(11) Uani 0.5 1 d D . P B 2
C01L C 0.84790(11) 0.57796(10) 0.5970(5) 0.0706(14) Uani 1 1 d . . . . .
C01M C 0.89444(9) 0.62123(9) 0.0813(5) 0.0653(12) Uani 1 1 d D . . . .
C01N C 0.87380(10) 0.59221(9) 0.6406(5) 0.0712(14) Uani 1 1 d . . . . .
H01N H 0.878262 0.588591 0.720163 0.085 Uiso 1 1 calc R U . . .
C01O C 0.82956(8) 0.55722(9) 0.6737(5) 0.0686(13) Uani 1 1 d . . . . .
H01O H 0.831049 0.563194 0.761298 0.082 Uiso 1 1 calc R U . . .
H01P H 0.833900 0.543715 0.673329 0.082 Uiso 1 1 calc R U . . .
C01P C 0.66374(8) 0.52893(9) 0.2131(5) 0.0714(14) Uani 1 1 d . . . . .
H01Q H 0.661763 0.520359 0.293515 0.107 Uiso 1 1 calc R U . . .
H01R H 0.670298 0.522055 0.150161 0.107 Uiso 1 1 calc R U . . .
H01S H 0.647385 0.526333 0.185514 0.107 Uiso 1 1 calc R U . . .
C01Q C 0.91869(10) 0.64440(9) 0.1089(5) 0.0675(13) Uani 1 1 d . . . . .
C01R C 0.89523(10) 0.70334(10) 0.2554(5) 0.0697(13) Uani 1 1 d . . . . .
H01T H 0.902308 0.714160 0.325746 0.084 Uiso 1 1 calc R U . . .
C01S C 0.87416(10) 0.68007(10) 0.2709(5) 0.0689(13) Uani 1 1 d . . . . .
H01U H 0.866961 0.674769 0.351915 0.083 Uiso 1 1 calc R U . . .
C01T C 0.87507(10) 0.67297(10) 0.0511(4) 0.0698(13) Uani 1 1 d . . . . .
H01V H 0.868120 0.662555 -0.020703 0.084 Uiso 1 1 calc R U . . .
C01U C 0.94485(9) 0.69471(9) 0.7664(5) 0.0703(13) Uani 1 1 d . . . . .
H01W H 0.937681 0.683296 0.834548 0.084 Uiso 1 1 calc R U . . .
N2 N 0.88606(17) 0.61294(19) -0.0396(7) 0.0740(11) Uani 0.5 1 d D . P B 2
C13 C 0.79551(15) 0.5952(2) 0.4164(6) 0.074(4) Uani 0.6 1 d D . P A 2
H13A H 0.808425 0.596401 0.475976 0.089 Uiso 0.6 1 calc R U P A 2
H13B H 0.789149 0.606185 0.447638 0.089 Uiso 0.6 1 calc R U P A 2
C10 C 0.8731(2) 0.6080(4) 0.1490(16) 0.0740(11) Uani 0.5 1 d D . P B 1
H10 H 0.869588 0.612558 0.228703 0.089 Uiso 0.5 1 calc R U P B 1
C5 C 0.75140(11) 0.45910(10) 1.0484(5) 0.0813(16) Uani 1 1 d . . . . .
H5A H 0.741816 0.443159 1.093609 0.122 Uiso 1 1 calc R U . . .
H5B H 0.747499 0.471525 1.083373 0.122 Uiso 1 1 calc R U . . .
H5C H 0.769424 0.465217 1.057539 0.122 Uiso 1 1 calc R U . . .
C01Z C 0.90601(10) 0.71097(10) 0.1399(5) 0.0728(14) Uani 1 1 d . . . . .
H01Z H 0.920633 0.727021 0.130810 0.087 Uiso 1 1 calc R U . . .
C020 C 0.66985(10) 0.56764(12) 0.3158(6) 0.0859(17) Uani 1 1 d . . . . .
H02A H 0.653266 0.563264 0.282703 0.129 Uiso 1 1 calc R U . . .
H02B H 0.680408 0.585965 0.320540 0.129 Uiso 1 1 calc R U . . .
H02C H 0.667972 0.560415 0.399874 0.129 Uiso 1 1 calc R U . . .
C021 C 0.91748(6) 0.62508(8) 0.5946(5) 0.1090(10) Uani 1 1 d G . . . .
C02C C 0.92719(7) 0.62130(7) 0.7051(4) 0.1090(10) Uani 1 1 d G . . . .
H02D H 0.916367 0.608785 0.763077 0.131 Uiso 1 1 calc R U . . .
C02L C 0.95272(8) 0.63585(8) 0.7309(4) 0.1090(10) Uani 1 1 d G . . . .
H02L H 0.959356 0.633270 0.806412 0.131 Uiso 1 1 calc R U . . .
C02O C 0.96855(6) 0.65417(7) 0.6461(5) 0.1090(10) Uani 1 1 d G . . . .
H02O H 0.986005 0.664109 0.663705 0.131 Uiso 1 1 calc R U . . .
C02Q C 0.95885(7) 0.65794(7) 0.5356(4) 0.1090(10) Uani 1 1 d G . . . .
H02Q H 0.969665 0.670463 0.477663 0.131 Uiso 1 1 calc R U . . .
C02I C 0.93331(8) 0.64340(8) 0.5099(4) 0.1090(10) Uani 1 1 d G . . . .
H02I H 0.926675 0.645977 0.434325 0.131 Uiso 1 1 calc R U . . .
C022 C 0.94124(11) 0.71059(10) 0.5674(6) 0.0817(15) Uani 1 1 d . . . . .
H022 H 0.931401 0.710020 0.497283 0.098 Uiso 1 1 calc R U . . .
C023 C 0.89149(11) 0.61057(11) 0.5679(6) 0.0806(15) Uani 1 1 d . . . . .
C9 C 0.8321(3) 0.5663(3) 0.1022(12) 0.0740(11) Uani 0.5 1 d D . P B 1
H9A H 0.821192 0.572648 0.134494 0.089 Uiso 0.5 1 calc R U P B 1
H9B H 0.825078 0.557678 0.021304 0.089 Uiso 0.5 1 calc R U P B 1
C025 C 0.89605(11) 0.69580(10) 0.0371(5) 0.0816(16) Uani 1 1 d . . . . .
H025 H 0.903712 0.701169 -0.042997 0.098 Uiso 1 1 calc R U . . .
C026 C 0.68755(10) 0.57019(11) 0.1010(5) 0.0831(16) Uani 1 1 d . . . . .
H02E H 0.695936 0.563720 0.046773 0.125 Uiso 1 1 calc R U . . .
H02F H 0.698475 0.588355 0.112061 0.125 Uiso 1 1 calc R U . . .
H02G H 0.671708 0.566825 0.062059 0.125 Uiso 1 1 calc R U . . .
C027 C 0.97038(11) 0.71282(12) 0.7677(6) 0.0892(17) Uani 1 1 d . . . . .
H027 H 0.980565 0.713605 0.836623 0.107 Uiso 1 1 calc R U . . .
C028 C 0.92060(12) 0.66026(12) 0.2049(6) 0.0925(18) Uani 1 1 d . . . . .
H028 H 0.906403 0.656153 0.256222 0.111 Uiso 1 1 calc R U . . .
C029 C 0.96640(12) 0.72830(12) 0.5713(7) 0.0976(19) Uani 1 1 d . . . . .
H029 H 0.973715 0.739845 0.503824 0.117 Uiso 1 1 calc R U . . .
C02A C 0.68342(10) 0.49682(12) 0.9036(6) 0.102(2) Uani 1 1 d . . . . .
H02H H 0.691587 0.486711 0.893263 0.153 Uiso 1 1 calc R U . . .
H02J H 0.665408 0.485696 0.918467 0.153 Uiso 1 1 calc R U . . .
H02K H 0.690883 0.508177 0.975344 0.153 Uiso 1 1 calc R U . . .
C02B C 0.66949(9) 0.52306(12) 0.7984(7) 0.0983(19) Uani 1 1 d . . . . .
H02M H 0.673832 0.533502 0.874010 0.147 Uiso 1 1 calc R U . . .
H02N H 0.652020 0.509348 0.804179 0.147 Uiso 1 1 calc R U . . .
H02P H 0.671439 0.533353 0.724315 0.147 Uiso 1 1 calc R U . . .
C17 C 0.6948(3) 0.4543(2) 0.3570(11) 0.053(3) Uiso 0.4 1 d D . P C 1
C02E C 0.96399(13) 0.68815(12) 0.1547(8) 0.101(2) Uani 1 1 d . . . . .
H02R H 0.979628 0.702823 0.171796 0.122 Uiso 1 1 calc R U . . .
C02F C 0.98089(13) 0.72951(12) 0.6698(8) 0.100(2) Uani 1 1 d . . . . .
H02S H 0.998241 0.741833 0.671402 0.120 Uiso 1 1 calc R U . . .
C4 C 0.7434(2) 0.43159(16) 0.8532(13) 0.0729(17) Uani 0.5 1 d D . P F 2
H4A H 0.760488 0.434365 0.846210 0.109 Uiso 0.5 1 calc R U P F 2
H4B H 0.735639 0.428268 0.769737 0.109 Uiso 0.5 1 calc R U P F 2
H4C H 0.733397 0.417128 0.908022 0.109 Uiso 0.5 1 calc R U P F 2
C0 C 0.71624(14) 0.4437(2) 0.8774(13) 0.0729(17) Uani 0.5 1 d D . P F 1
H0A H 0.706127 0.430471 0.938194 0.109 Uiso 0.5 1 calc R U P F 1
H0B H 0.713040 0.436490 0.792671 0.109 Uiso 0.5 1 calc R U P F 1
H0C H 0.711697 0.456864 0.881017 0.109 Uiso 0.5 1 calc R U P F 1
C02J C 0.96176(14) 0.67268(14) 0.0587(8) 0.119(2) Uani 1 1 d . . . . .
H02T H 0.975781 0.676825 0.006006 0.143 Uiso 1 1 calc R U . . .
C02K C 0.93916(12) 0.65090(12) 0.0371(7) 0.109(2) Uani 1 1 d . . . . .
H02U H 0.938014 0.640198 -0.030084 0.131 Uiso 1 1 calc R U . . .
C02M C 0.94313(15) 0.68219(14) 0.2271(8) 0.111(2) Uani 1 1 d . . . . .
H02V H 0.944202 0.693183 0.292585 0.133 Uiso 1 1 calc R U . . .
C02N C 0.6745(2) 0.4623(2) 0.3894(11) 0.047(3) Uiso 0.4 1 d D . P C 1
H02W H 0.676141 0.475299 0.330504 0.071 Uiso 0.4 1 calc R U P C 1
H02X H 0.677135 0.468865 0.475297 0.071 Uiso 0.4 1 calc R U P C 1
H02Y H 0.657558 0.447593 0.382360 0.071 Uiso 0.4 1 calc R U P C 1
C02P C 0.67974(12) 0.49634(13) 0.6689(7) 0.119(3) Uani 1 1 d . . . . .
H02Z H 0.683806 0.507343 0.595510 0.179 Uiso 1 1 calc R U . . .
H H 0.661633 0.484333 0.670270 0.179 Uiso 1 1 calc R U . . .
HA H 0.688974 0.487182 0.664127 0.179 Uiso 1 1 calc R U . . .
C02R C 0.6931(2) 0.4388(2) 0.5157(10) 0.0982(18) Uani 0.6 1 d D . P C 2
H02 H 0.707099 0.436502 0.542573 0.147 Uiso 0.6 1 calc R U P C 2
HB H 0.677418 0.422624 0.518630 0.147 Uiso 0.6 1 calc R U P C 2
HC H 0.691847 0.450750 0.571953 0.147 Uiso 0.6 1 calc R U P C 2
C1 C 0.6869(2) 0.4425(2) 0.2210(11) 0.069(3) Uiso 0.4 1 d . . P C 1
H1A H 0.670033 0.427724 0.224122 0.104 Uiso 0.4 1 calc R U P C 1
H1B H 0.698893 0.437444 0.191483 0.104 Uiso 0.4 1 calc R U P C 1
H1C H 0.687039 0.454964 0.163376 0.104 Uiso 0.4 1 calc R U P C 1
C2 C 0.69872(17) 0.43004(18) 0.2991(10) 0.0982(18) Uani 0.6 1 d D . P C 2
H2A H 0.699397 0.435341 0.211700 0.147 Uiso 0.6 1 calc R U P C 2
H2B H 0.683684 0.413559 0.311577 0.147 Uiso 0.6 1 calc R U P C 2
H2C H 0.713740 0.428921 0.318038 0.147 Uiso 0.6 1 calc R U P C 2
C3 C 0.67654(19) 0.4534(2) 0.3539(11) 0.0982(18) Uani 0.6 1 d D . P C 2
H3A H 0.678007 0.467284 0.405049 0.147 Uiso 0.6 1 calc R U P C 2
H3B H 0.660484 0.438142 0.371784 0.147 Uiso 0.6 1 calc R U P C 2
H3C H 0.677266 0.457621 0.264689 0.147 Uiso 0.6 1 calc R U P C 2
C6 C 0.71766(14) 0.4518(2) 0.9168(13) 0.0729(17) Uani 0.5 1 d D . P F 2
H6A H 0.707316 0.438045 0.974760 0.109 Uiso 0.5 1 calc R U P F 2
H6B H 0.709932 0.447839 0.833265 0.109 Uiso 0.5 1 calc R U P F 2
H6C H 0.718858 0.467403 0.947338 0.109 Uiso 0.5 1 calc R U P F 2
C7 C 0.75351(19) 0.43645(18) 0.8756(14) 0.0729(17) Uani 0.5 1 d D . P F 1
H7A H 0.771871 0.445033 0.882311 0.109 Uiso 0.5 1 calc R U P F 1
H7B H 0.748449 0.430368 0.789532 0.109 Uiso 0.5 1 calc R U P F 1
H7C H 0.746035 0.422193 0.933849 0.109 Uiso 0.5 1 calc R U P F 1
C8 C 0.6904(3) 0.4328(3) 0.4403(14) 0.078(4) Uiso 0.4 1 d D . P C 1
H8A H 0.693323 0.438400 0.527993 0.117 Uiso 0.4 1 calc R U P C 1
H8B H 0.701924 0.426802 0.416943 0.117 Uiso 0.4 1 calc R U P C 1
H8C H 0.672995 0.419097 0.430539 0.117 Uiso 0.4 1 calc R U P C 1
C11 C 0.8322(4) 0.5691(3) 0.1244(12) 0.0740(11) Uani 0.5 1 d D . P B 2
H11A H 0.824374 0.576268 0.179783 0.089 Uiso 0.5 1 calc R U P B 2
H11B H 0.821048 0.561807 0.050483 0.089 Uiso 0.5 1 calc R U P B 2
N3 N 0.8566(4) 0.5899(4) 0.0806(14) 0.0740(11) Uani 0.5 1 d D . P B 2
N4 N 0.86901(17) 0.58839(19) -0.0275(10) 0.0740(11) Uani 0.5 1 d D . P B 1
N5 N 0.89164(17) 0.60819(18) -0.0287(7) 0.0740(11) Uani 0.5 1 d D . P B 1
C12 C 0.8744(2) 0.6069(4) 0.1549(16) 0.0740(11) Uani 0.5 1 d D . P B 2
H12 H 0.873166 0.608623 0.242870 0.089 Uiso 0.5 1 calc R U P B 2
O1 O 0.7741(2) 0.5688(3) 0.419(2) 0.061(5) Uiso 0.4 1 d D . P A 1
C14 C 0.7990(3) 0.5904(3) 0.4122(11) 0.061(5) Uiso 0.4 1 d D . P A 1
H14A H 0.811165 0.584798 0.434048 0.073 Uiso 0.4 1 calc R U P A 1
H14B H 0.800385 0.602396 0.477749 0.073 Uiso 0.4 1 calc R U P A 1
C1A C 0.7216(4) 0.4782(4) 0.351(2) 0.048(5) Uiso 0.4 1 d D . P C 1
C1B C 0.6977(2) 0.4488(2) 0.3844(9) 0.0982(18) Uani 0.6 1 d D . P C 2
C1C C 0.7414(2) 0.4789(3) 0.4161(19) 0.047(6) Uiso 0.4 1 d D . P C 1
H1CA H 0.737090 0.464470 0.465515 0.056 Uiso 0.4 1 calc R U P C 1


_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
O001 C008 1.395(4) . ?
O001 C00Y 1.445(4) . ?
O002 C00M 1.393(5) . ?
O002 C01A 1.442(5) . ?
O003 C00J 1.394(5) . ?
O003 C01O 1.470(5) . ?
O0 C00F 1.388(6) . ?
O0 C13 1.436(8) . ?
O005 C01C 1.250(5) . ?
O006 H006 0.8400 . ?
O006 C01G 1.325(5) . ?
N007 N00I 1.346(5) . ?
N007 C011 1.340(5) . ?
N007 C013 1.454(5) . ?
C008 C009 1.391(5) . ?
C008 C00B 1.394(5) . ?
C009 C00D 1.390(5) . ?
C009 C00L 1.531(5) . ?
C00A C00F 1.392(5) . ?
C00A C00H 1.385(5) . ?
C00A C00W 1.512(5) . ?
C00B C00O 1.390(6) . ?
C00B C00W 1.508(5) . ?
O00C C01L 1.248(6) . ?
C00D H00D 0.9500 . ?
C00D C00N 1.392(5) . ?
N0 C10 1.332(9) . ?
N0 C9 1.481(8) . ?
N0 N4 1.346(8) . ?
C00F C00X 1.405(5) . ?
C00F O1 1.379(8) . ?
C00G C00J 1.398(5) . ?
C00G C00L 1.506(6) . ?
C00G C00P 1.387(6) . ?
C00H H00H 0.9500 . ?
C00H C00R 1.391(6) . ?
N00I N00K 1.306(5) . ?
C00J C00U 1.400(6) . ?
N00K C010 1.351(6) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M C20 1.402(6) . ?
C00M C21 1.382(6) . ?
C20 C19 1.434(9) . ?
C20 C15 1.386(9) . ?
C20 C014 1.512(6) . ?
C19 H19 0.9500 . ?
C19 C16 1.394(11) . ?
C16 C18 1.388(11) . ?
C16 C1B 1.537(15) . ?
C18 H18 0.9500 . ?
C18 C21 1.380(10) . ?
C21 C00Z 1.544(6) . ?
C21 C1C 1.390(9) . ?
C00N C00O 1.382(6) . ?
C00N C01E 1.532(6) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.391(6) . ?
C00R C00T 1.391(6) . ?
C00R C016 1.533(6) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.379(5) . ?
C00U C00Z 1.511(6) . ?
C00U C018 1.393(6) . ?
C00V C018 1.402(6) . ?
C00V C01H 1.532(6) . ?
C00W H00C 0.9900 . ?
C00W H00E 0.9900 . ?
C00X C014 1.521(6) . ?
C00Y H00F 0.9900 . ?
C00Y H00G 0.9900 . ?
C00Y C019 1.515(6) . ?
C00Z H00I 0.9900 . ?
C00Z H00J 0.9900 . ?
C010 C011 1.371(6) . ?
C010 C01D 1.467(7) . ?
C011 H011 0.9500 . ?
C15 H15 0.9500 . ?
C15 C1A 1.381(10) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C019 1.510(6) . ?
C014 H01C 0.9900 . ?
C014 H01D 0.9900 . ?
O015 H015 0.8400 . ?
O015 C023 1.356(7) . ?
C016 C01P 1.534(7) . ?
C016 C020 1.524(7) . ?
C016 C026 1.532(7) . ?
C018 H018 0.9500 . ?
C019 H01E 0.9900 . ?
C019 H01F 0.9900 . ?
C01A H01G 0.9900 . ?
C01A H01H 0.9900 . ?
C01A C01B 1.500(6) . ?
C01B H01I 0.9900 . ?
C01B H01J 0.9900 . ?
C01B H01K 0.9900 . ?
C01B H01L 0.9900 . ?
C01B C9 1.471(8) . ?
C01B C11 1.473(9) . ?
C01C C01I 1.436(7) . ?
C01C C13 1.483(7) . ?
C01C C14 1.486(9) . ?
C01D C01U 1.385(7) . ?
C01D C022 1.397(7) . ?
C01E C02A 1.502(7) . ?
C01E C02B 1.545(7) . ?
C01E C02P 1.505(7) . ?
C01G C01I 1.334(6) . ?
C01G C01J 1.467(7) . ?
C01H C5 1.532(7) . ?
C01H C4 1.534(8) . ?
C01H C0 1.539(8) . ?
C01H C6 1.548(7) . ?
C01H C7 1.549(8) . ?
C01I H01M 0.9500 . ?
C01J C01S 1.398(6) . ?
C01J C01T 1.399(6) . ?
N1 N2 1.315(8) . ?
N1 N3 1.340(9) . ?
C01L C01N 1.456(7) . ?
C01L C01O 1.457(7) . ?
C01M C01Q 1.487(7) . ?
C01M N2 1.385(8) . ?
C01M C10 1.354(8) . ?
C01M N5 1.379(8) . ?
C01M C12 1.350(9) . ?
C01N H01N 0.9500 . ?
C01N C023 1.351(7) . ?
C01O H01O 0.9900 . ?
C01O H01P 0.9900 . ?
C01P H01Q 0.9800 . ?
C01P H01R 0.9800 . ?
C01P H01S 0.9800 . ?
C01Q C028 1.376(8) . ?
C01Q C02K 1.350(8) . ?
C01R H01T 0.9500 . ?
C01R C01S 1.376(7) . ?
C01R C01Z 1.364(7) . ?
C01S H01U 0.9500 . ?
C01T H01V 0.9500 . ?
C01T C025 1.357(7) . ?
C01U H01W 0.9500 . ?
C01U C027 1.397(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C10 H10 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C01Z H01Z 0.9500 . ?
C01Z C025 1.368(7) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C021 C02C 1.3900 . ?
C021 C02I 1.3900 . ?
C021 C023 1.414(7) . ?
C02C H02D 0.9500 . ?
C02C C02L 1.3900 . ?
C02L H02L 0.9500 . ?
C02L C02O 1.3900 . ?
C02O H02O 0.9500 . ?
C02O C02Q 1.3900 . ?
C02Q H02Q 0.9500 . ?
C02Q C02I 1.3900 . ?
C02I H02I 0.9500 . ?
C022 H022 0.9500 . ?
C022 C029 1.375(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C025 H025 0.9500 . ?
C026 H02E 0.9800 . ?
C026 H02F 0.9800 . ?
C026 H02G 0.9800 . ?
C027 H027 0.9500 . ?
C027 C02F 1.375(9) . ?
C028 H028 0.9500 . ?
C028 C02M 1.386(9) . ?
C029 H029 0.9500 . ?
C029 C02F 1.354(9) . ?
C02A H02H 0.9800 . ?
C02A H02J 0.9800 . ?
C02A H02K 0.9800 . ?
C02B H02M 0.9800 . ?
C02B H02N 0.9800 . ?
C02B H02P 0.9800 . ?
C17 C02N 1.593(13) . ?
C17 C1 1.583(17) . ?
C17 C8 1.499(14) . ?
C17 C1A 1.57(3) . ?
C02E H02R 0.9500 . ?
C02E C02J 1.355(10) . ?
C02E C02M 1.379(10) . ?
C02F H02S 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C02J H02T 0.9500 . ?
C02J C02K 1.383(9) . ?
C02K H02U 0.9500 . ?
C02M H02V 0.9500 . ?
C02N H02W 0.9800 . ?
C02N H02X 0.9800 . ?
C02N H02Y 0.9800 . ?
C02P H02Z 0.9800 . ?
C02P H 0.9800 . ?
C02P HA 0.9800 . ?
C02R H02 0.9800 . ?
C02R HB 0.9800 . ?
C02R HC 0.9800 . ?
C02R C1B 1.496(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 C1B 1.492(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C1B 1.496(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N3 1.480(9) . ?
N3 C12 1.328(9) . ?
N4 N5 1.312(8) . ?
C12 H12 0.9500 . ?
O1 C14 1.441(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C1A C1C 1.382(10) . ?
C1C H1CA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 O001 C00Y 112.3(3) . . ?
C00M O002 C01A 110.9(3) . . ?
C00J O003 C01O 110.3(3) . . ?
C00F O0 C13 113.3(8) . . ?
C01G O006 H006 109.5 . . ?
N00I N007 C013 119.8(4) . . ?
C011 N007 N00I 110.0(4) . . ?
C011 N007 C013 130.2(4) . . ?
C009 C008 O001 120.0(3) . . ?
C009 C008 C00B 120.9(3) . . ?
C00B C008 O001 119.1(3) . . ?
C008 C009 C00L 120.9(3) . . ?
C00D C009 C008 118.4(3) . . ?
C00D C009 C00L 120.5(3) . . ?
C00F C00A C00W 122.9(3) . . ?
C00H C00A C00F 118.1(4) . . ?
C00H C00A C00W 118.7(4) . . ?
C008 C00B C00W 122.2(4) . . ?
C00O C00B C008 118.0(4) . . ?
C00O C00B C00W 119.7(3) . . ?
C009 C00D H00D 118.7 . . ?
C009 C00D C00N 122.6(4) . . ?
C00N C00D H00D 118.7 . . ?
C10 N0 C9 133.9(11) . . ?
C10 N0 N4 109.0(14) . . ?
N4 N0 C9 116.9(13) . . ?
O0 C00F C00A 122.7(6) . . ?
O0 C00F C00X 116.0(6) . . ?
C00A C00F C00X 121.1(3) . . ?
O1 C00F C00A 120.6(11) . . ?
O1 C00F C00X 117.6(10) . . ?
C00J C00G C00L 120.6(3) . . ?
C00P C00G C00J 118.5(4) . . ?
C00P C00G C00L 120.6(3) . . ?
C00A C00H H00H 118.7 . . ?
C00A C00H C00R 122.7(4) . . ?
C00R C00H H00H 118.7 . . ?
N00K N00I N007 107.6(4) . . ?
O003 C00J C00G 119.6(4) . . ?
O003 C00J C00U 119.5(3) . . ?
C00G C00J C00U 120.9(4) . . ?
N00I N00K C010 109.2(4) . . ?
C009 C00L H00A 110.0 . . ?
C009 C00L H00B 110.0 . . ?
C00G C00L C009 108.5(3) . . ?
C00G C00L H00A 110.0 . . ?
C00G C00L H00B 110.0 . . ?
H00A C00L H00B 108.4 . . ?
O002 C00M C20 118.8(4) . . ?
C21 C00M O002 120.2(4) . . ?
C21 C00M C20 121.0(4) . . ?
C00M C20 C19 111.4(6) . . ?
C00M C20 C014 121.9(4) . . ?
C19 C20 C014 126.6(6) . . ?
C15 C20 C00M 129.1(7) . . ?
C15 C20 C014 108.9(7) . . ?
C20 C19 H19 115.9 . . ?
C16 C19 C20 128.2(7) . . ?
C16 C19 H19 115.9 . . ?
C19 C16 C1B 123.5(9) . . ?
C18 C16 C19 116.2(9) . . ?
C18 C16 C1B 120.3(8) . . ?
C16 C18 H18 121.2 . . ?
C21 C18 C16 117.7(10) . . ?
C21 C18 H18 121.2 . . ?
C00M C21 C00Z 121.2(4) . . ?
C00M C21 C1C 108.6(7) . . ?
C18 C21 C00M 124.8(7) . . ?
C18 C21 C00Z 114.0(7) . . ?
C1C C21 C00Z 130.1(7) . . ?
C00D C00N C01E 122.6(4) . . ?
C00O C00N C00D 116.7(4) . . ?
C00O C00N C01E 120.6(4) . . ?
C00B C00O H00O 118.4 . . ?
C00N C00O C00B 123.2(4) . . ?
C00N C00O H00O 118.4 . . ?
C00G C00P H00P 118.6 . . ?
C00G C00P C00V 122.8(4) . . ?
C00V C00P H00P 118.6 . . ?
C00H C00R C00T 117.2(4) . . ?
C00H C00R C016 122.5(4) . . ?
C00T C00R C016 120.3(4) . . ?
C00R C00T H00T 118.7 . . ?
C00X C00T C00R 122.7(4) . . ?
C00X C00T H00T 118.7 . . ?
C00J C00U C00Z 121.0(4) . . ?
C018 C00U C00J 118.1(4) . . ?
C018 C00U C00Z 120.8(4) . . ?
C00P C00V C018 116.8(4) . . ?
C00P C00V C01H 121.1(4) . . ?
C018 C00V C01H 121.9(4) . . ?
C00A C00W H00C 109.6 . . ?
C00A C00W H00E 109.6 . . ?
C00B C00W C00A 110.2(3) . . ?
C00B C00W H00C 109.6 . . ?
C00B C00W H00E 109.6 . . ?
H00C C00W H00E 108.1 . . ?
C00F C00X C014 121.1(4) . . ?
C00T C00X C00F 118.1(4) . . ?
C00T C00X C014 120.8(4) . . ?
O001 C00Y H00F 110.1 . . ?
O001 C00Y H00G 110.1 . . ?
O001 C00Y C019 107.9(3) . . ?
H00F C00Y H00G 108.4 . . ?
C019 C00Y H00F 110.1 . . ?
C019 C00Y H00G 110.1 . . ?
C21 C00Z H00I 109.7 . . ?
C21 C00Z H00J 109.7 . . ?
C00U C00Z C21 109.9(3) . . ?
C00U C00Z H00I 109.7 . . ?
C00U C00Z H00J 109.7 . . ?
H00I C00Z H00J 108.2 . . ?
N00K C010 C011 107.7(4) . . ?
N00K C010 C01D 121.1(4) . . ?
C011 C010 C01D 131.2(4) . . ?
N007 C011 C010 105.5(4) . . ?
N007 C011 H011 127.3 . . ?
C010 C011 H011 127.3 . . ?
C20 C15 H15 125.4 . . ?
C1A C15 C20 109.3(14) . . ?
C1A C15 H15 125.4 . . ?
N007 C013 H01A 109.3 . . ?
N007 C013 H01B 109.3 . . ?
N007 C013 C019 111.7(3) . . ?
H01A C013 H01B 107.9 . . ?
C019 C013 H01A 109.3 . . ?
C019 C013 H01B 109.3 . . ?
C20 C014 C00X 112.4(3) . . ?
C20 C014 H01C 109.1 . . ?
C20 C014 H01D 109.1 . . ?
C00X C014 H01C 109.1 . . ?
C00X C014 H01D 109.1 . . ?
H01C C014 H01D 107.9 . . ?
C023 O015 H015 109.5 . . ?
C00R C016 C01P 108.3(4) . . ?
C020 C016 C00R 112.6(4) . . ?
C020 C016 C01P 107.7(4) . . ?
C020 C016 C026 110.0(4) . . ?
C026 C016 C00R 108.5(4) . . ?
C026 C016 C01P 109.6(4) . . ?
C00U C018 C00V 122.6(4) . . ?
C00U C018 H018 118.7 . . ?
C00V C018 H018 118.7 . . ?
C00Y C019 H01E 109.1 . . ?
C00Y C019 H01F 109.1 . . ?
C013 C019 C00Y 112.4(3) . . ?
C013 C019 H01E 109.1 . . ?
C013 C019 H01F 109.1 . . ?
H01E C019 H01F 107.9 . . ?
O002 C01A H01G 109.7 . . ?
O002 C01A H01H 109.7 . . ?
O002 C01A C01B 109.7(3) . . ?
H01G C01A H01H 108.2 . . ?
C01B C01A H01G 109.7 . . ?
C01B C01A H01H 109.7 . . ?
C01A C01B H01I 109.3 . . ?
C01A C01B H01J 109.3 . . ?
C01A C01B H01K 109.2 . . ?
C01A C01B H01L 109.2 . . ?
H01I C01B H01J 108.0 . . ?
H01K C01B H01L 107.9 . . ?
C9 C01B C01A 111.6(8) . . ?
C9 C01B H01I 109.3 . . ?
C9 C01B H01J 109.3 . . ?
C11 C01B C01A 112.0(8) . . ?
C11 C01B H01K 109.2 . . ?
C11 C01B H01L 109.2 . . ?
O005 C01C C01I 120.8(4) . . ?
O005 C01C C13 122.8(6) . . ?
O005 C01C C14 119.8(8) . . ?
C01I C01C C13 115.9(6) . . ?
C01I C01C C14 118.5(7) . . ?
C01U C01D C010 121.2(5) . . ?
C01U C01D C022 118.4(5) . . ?
C022 C01D C010 120.4(5) . . ?
C00N C01E C02B 110.2(4) . . ?
C02A C01E C00N 112.5(4) . . ?
C02A C01E C02B 106.6(5) . . ?
C02A C01E C02P 113.1(5) . . ?
C02P C01E C00N 107.3(4) . . ?
C02P C01E C02B 107.1(5) . . ?
O006 C01G C01I 120.4(5) . . ?
O006 C01G C01J 113.2(4) . . ?
C01I C01G C01J 126.4(4) . . ?
C00V C01H C4 115.0(6) . . ?
C00V C01H C0 110.7(6) . . ?
C00V C01H C6 105.8(6) . . ?
C00V C01H C7 108.1(6) . . ?
C5 C01H C00V 110.4(4) . . ?
C5 C01H C4 113.7(6) . . ?
C5 C01H C0 116.7(6) . . ?
C5 C01H C6 99.6(6) . . ?
C5 C01H C7 99.4(6) . . ?
C4 C01H C6 111.0(6) . . ?
C0 C01H C7 110.7(6) . . ?
C01C C01I H01M 119.1 . . ?
C01G C01I C01C 121.8(4) . . ?
C01G C01I H01M 119.1 . . ?
C01S C01J C01G 121.2(4) . . ?
C01S C01J C01T 117.1(5) . . ?
C01T C01J C01G 121.7(4) . . ?
N2 N1 N3 103.5(13) . . ?
O00C C01L C01N 123.4(5) . . ?
O00C C01L C01O 117.8(5) . . ?
C01N C01L C01O 118.8(5) . . ?
N2 C01M C01Q 123.1(6) . . ?
C10 C01M C01Q 132.4(9) . . ?
C10 C01M N5 107.6(10) . . ?
N5 C01M C01Q 119.9(6) . . ?
C12 C01M C01Q 131.3(10) . . ?
C12 C01M N2 104.5(10) . . ?
C01L C01N H01N 120.0 . . ?
C023 C01N C01L 120.0(5) . . ?
C023 C01N H01N 120.0 . . ?
O003 C01O H01O 108.4 . . ?
O003 C01O H01P 108.4 . . ?
C01L C01O O003 115.3(4) . . ?
C01L C01O H01O 108.4 . . ?
C01L C01O H01P 108.4 . . ?
H01O C01O H01P 107.5 . . ?
C016 C01P H01Q 109.5 . . ?
C016 C01P H01R 109.5 . . ?
C016 C01P H01S 109.5 . . ?
H01Q C01P H01R 109.5 . . ?
H01Q C01P H01S 109.5 . . ?
H01R C01P H01S 109.5 . . ?
C028 C01Q C01M 121.0(5) . . ?
C02K C01Q C01M 120.7(5) . . ?
C02K C01Q C028 118.3(5) . . ?
C01S C01R H01T 119.8 . . ?
C01Z C01R H01T 119.8 . . ?
C01Z C01R C01S 120.5(5) . . ?
C01J C01S H01U 119.9 . . ?
C01R C01S C01J 120.1(5) . . ?
C01R C01S H01U 119.9 . . ?
C01J C01T H01V 118.8 . . ?
C025 C01T C01J 122.3(5) . . ?
C025 C01T H01V 118.8 . . ?
C01D C01U H01W 120.1 . . ?
C01D C01U C027 119.8(6) . . ?
C027 C01U H01W 120.1 . . ?
N1 N2 C01M 111.8(8) . . ?
O0 C13 C01C 111.4(9) . . ?
O0 C13 H13A 109.3 . . ?
O0 C13 H13B 109.3 . . ?
C01C C13 H13A 109.3 . . ?
C01C C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
N0 C10 C01M 107.0(14) . . ?
N0 C10 H10 126.5 . . ?
C01M C10 H10 126.5 . . ?
C01H C5 H5A 109.5 . . ?
C01H C5 H5B 109.5 . . ?
C01H C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C01R C01Z H01Z 119.6 . . ?
C01R C01Z C025 120.8(5) . . ?
C025 C01Z H01Z 119.6 . . ?
C016 C020 H02A 109.5 . . ?
C016 C020 H02B 109.5 . . ?
C016 C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C02C C021 C02I 120.0 . . ?
C02C C021 C023 120.5(4) . . ?
C02I C021 C023 119.5(4) . . ?
C021 C02C H02D 120.0 . . ?
C02L C02C C021 120.0 . . ?
C02L C02C H02D 120.0 . . ?
C02C C02L H02L 120.0 . . ?
C02O C02L C02C 120.0 . . ?
C02O C02L H02L 120.0 . . ?
C02L C02O H02O 120.0 . . ?
C02L C02O C02Q 120.0 . . ?
C02Q C02O H02O 120.0 . . ?
C02O C02Q H02Q 120.0 . . ?
C02I C02Q C02O 120.0 . . ?
C02I C02Q H02Q 120.0 . . ?
C021 C02I H02I 120.0 . . ?
C02Q C02I C021 120.0 . . ?
C02Q C02I H02I 120.0 . . ?
C01D C022 H022 119.7 . . ?
C029 C022 C01D 120.6(6) . . ?
C029 C022 H022 119.7 . . ?
O015 C023 C021 114.3(5) . . ?
C01N C023 O015 119.2(6) . . ?
C01N C023 C021 126.4(6) . . ?
N0 C9 H9A 109.8 . . ?
N0 C9 H9B 109.8 . . ?
C01B C9 N0 109.2(12) . . ?
C01B C9 H9A 109.8 . . ?
C01B C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C01T C025 C01Z 119.1(5) . . ?
C01T C025 H025 120.5 . . ?
C01Z C025 H025 120.5 . . ?
C016 C026 H02E 109.5 . . ?
C016 C026 H02F 109.5 . . ?
C016 C026 H02G 109.5 . . ?
H02E C026 H02F 109.5 . . ?
H02E C026 H02G 109.5 . . ?
H02F C026 H02G 109.5 . . ?
C01U C027 H027 119.7 . . ?
C02F C027 C01U 120.5(6) . . ?
C02F C027 H027 119.7 . . ?
C01Q C028 H028 119.8 . . ?
C01Q C028 C02M 120.3(6) . . ?
C02M C028 H028 119.8 . . ?
C022 C029 H029 119.5 . . ?
C02F C029 C022 121.0(7) . . ?
C02F C029 H029 119.5 . . ?
C01E C02A H02H 109.5 . . ?
C01E C02A H02J 109.5 . . ?
C01E C02A H02K 109.5 . . ?
H02H C02A H02J 109.5 . . ?
H02H C02A H02K 109.5 . . ?
H02J C02A H02K 109.5 . . ?
C01E C02B H02M 109.5 . . ?
C01E C02B H02N 109.5 . . ?
C01E C02B H02P 109.5 . . ?
H02M C02B H02N 109.5 . . ?
H02M C02B H02P 109.5 . . ?
H02N C02B H02P 109.5 . . ?
C1 C17 C02N 103.4(10) . . ?
C8 C17 C02N 108.6(11) . . ?
C8 C17 C1 104.9(11) . . ?
C8 C17 C1A 119.7(12) . . ?
C1A C17 C02N 109.7(11) . . ?
C1A C17 C1 109.2(12) . . ?
C02J C02E H02R 120.6 . . ?
C02J C02E C02M 118.7(7) . . ?
C02M C02E H02R 120.6 . . ?
C027 C02F H02S 120.1 . . ?
C029 C02F C027 119.7(6) . . ?
C029 C02F H02S 120.1 . . ?
C01H C4 H4A 109.5 . . ?
C01H C4 H4B 109.5 . . ?
C01H C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01H C0 H0A 109.5 . . ?
C01H C0 H0B 109.5 . . ?
C01H C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C02E C02J H02T 119.8 . . ?
C02E C02J C02K 120.3(7) . . ?
C02K C02J H02T 119.8 . . ?
C01Q C02K C02J 121.8(7) . . ?
C01Q C02K H02U 119.1 . . ?
C02J C02K H02U 119.1 . . ?
C028 C02M H02V 119.8 . . ?
C02E C02M C028 120.4(7) . . ?
C02E C02M H02V 119.8 . . ?
C17 C02N H02W 109.5 . . ?
C17 C02N H02X 109.5 . . ?
C17 C02N H02Y 109.5 . . ?
H02W C02N H02X 109.5 . . ?
H02W C02N H02Y 109.5 . . ?
H02X C02N H02Y 109.5 . . ?
C01E C02P H02Z 109.5 . . ?
C01E C02P H 109.5 . . ?
C01E C02P HA 109.5 . . ?
H02Z C02P H 109.5 . . ?
H02Z C02P HA 109.5 . . ?
H C02P HA 109.5 . . ?
H02 C02R HB 109.5 . . ?
H02 C02R HC 109.5 . . ?
HB C02R HC 109.5 . . ?
C1B C02R H02 109.5 . . ?
C1B C02R HB 109.5 . . ?
C1B C02R HC 109.5 . . ?
C17 C1 H1A 109.5 . . ?
C17 C1 H1B 109.5 . . ?
C17 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1B C2 H2A 109.5 . . ?
C1B C2 H2B 109.5 . . ?
C1B C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1B C3 H3A 109.5 . . ?
C1B C3 H3B 109.5 . . ?
C1B C3 H3C 109.5 . . ?
C01H C6 H6A 109.5 . . ?
C01H C6 H6B 109.5 . . ?
C01H C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01H C7 H7A 109.5 . . ?
C01H C7 H7B 109.5 . . ?
C01H C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C8 H8A 109.5 . . ?
C17 C8 H8B 109.5 . . ?
C17 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C01B C11 H11A 108.2 . . ?
C01B C11 H11B 108.2 . . ?
C01B C11 N3 116.4(14) . . ?
H11A C11 H11B 107.4 . . ?
N3 C11 H11A 108.2 . . ?
N3 C11 H11B 108.2 . . ?
N1 N3 C11 122.4(15) . . ?
C12 N3 N1 112.7(16) . . ?
C12 N3 C11 124.8(12) . . ?
N5 N4 N0 108.9(11) . . ?
N4 N5 C01M 107.3(8) . . ?
C01M C12 H12 126.6 . . ?
N3 C12 C01M 106.8(15) . . ?
N3 C12 H12 126.6 . . ?
C00F O1 C14 125.2(14) . . ?
C01C C14 H14A 107.9 . . ?
C01C C14 H14B 107.9 . . ?
O1 C14 C01C 117.8(15) . . ?
O1 C14 H14A 107.9 . . ?
O1 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C15 C1A C17 118.6(11) . . ?
C15 C1A C1C 121.2(18) . . ?
C1C C1A C17 120.1(13) . . ?
C02R C1B C16 110.5(8) . . ?
C02R C1B C3 106.1(9) . . ?
C2 C1B C16 108.0(8) . . ?
C2 C1B C02R 108.9(10) . . ?
C2 C1B C3 112.8(9) . . ?
C3 C1B C16 110.6(9) . . ?
C21 C1C H1CA 114.9 . . ?
C1A C1C C21 130.1(15) . . ?
C1A C1C H1CA 114.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O006 H006 O005 0.84 1.76 2.488(5) 144.2 . yes
O015 H015 O00C 0.84 1.72 2.487(6) 150.3 . yes

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
O001 C008 C009 C00D 178.2(3) . . . . ?
O001 C008 C009 C00L -6.9(5) . . . . ?
O001 C008 C00B C00O -178.4(3) . . . . ?
O001 C008 C00B C00W 6.1(5) . . . . ?
O001 C00Y C019 C013 -57.0(4) . . . . ?
O002 C00M C20 C19 172.4(5) . . . . ?
O002 C00M C20 C15 171.0(10) . . . . ?
O002 C00M C20 C014 -10.0(5) . . . . ?
O002 C00M C21 C18 -171.4(7) . . . . ?
O002 C00M C21 C00Z 11.8(5) . . . . ?
O002 C00M C21 C1C -171.4(11) . . . . ?
O002 C01A C01B C9 -79.3(8) . . . . ?
O002 C01A C01B C11 -67.1(8) . . . . ?
O003 C00J C00U C00Z -9.0(6) . . . . ?
O003 C00J C00U C018 174.8(3) . . . . ?
O0 C00F C00X C00T 179.4(6) . . . . ?
O0 C00F C00X C014 1.5(8) . . . . ?
O005 C01C C01I C01G -1.2(7) . . . . ?
O005 C01C C13 O0 17.2(11) . . . . ?
O005 C01C C14 O1 -22.0(19) . . . . ?
O006 C01G C01I C01C -1.9(7) . . . . ?
O006 C01G C01J C01S 171.1(4) . . . . ?
O006 C01G C01J C01T -9.0(6) . . . . ?
N007 N00I N00K C010 0.2(5) . . . . ?
N007 C013 C019 C00Y 177.4(3) . . . . ?
C008 O001 C00Y C019 -170.4(3) . . . . ?
C008 C009 C00D C00N 1.5(5) . . . . ?
C008 C009 C00L C00G -116.0(4) . . . . ?
C008 C00B C00O C00N -1.1(6) . . . . ?
C008 C00B C00W C00A 115.6(4) . . . . ?
C009 C008 C00B C00O 3.8(5) . . . . ?
C009 C008 C00B C00W -171.7(3) . . . . ?
C009 C00D C00N C00O 1.1(6) . . . . ?
C009 C00D C00N C01E 176.5(4) . . . . ?
C00A C00F C00X C00T 4.3(6) . . . . ?
C00A C00F C00X C014 -173.5(4) . . . . ?
C00A C00F O1 C14 -80(2) . . . . ?
C00A C00H C00R C00T 1.5(6) . . . . ?
C00A C00H C00R C016 -178.4(4) . . . . ?
C00B C008 C009 C00D -4.1(5) . . . . ?
C00B C008 C009 C00L 170.8(3) . . . . ?
O00C C01L C01N C023 -0.2(7) . . . . ?
O00C C01L C01O O003 -12.7(6) . . . . ?
C00D C009 C00L C00G 58.8(4) . . . . ?
C00D C00N C00O C00B -1.4(6) . . . . ?
C00D C00N C01E C02A 20.7(6) . . . . ?
C00D C00N C01E C02B 139.5(4) . . . . ?
C00D C00N C01E C02P -104.2(5) . . . . ?
N0 N4 N5 C01M -3.9(12) . . . . ?
C00F O0 C13 C01C -82.3(12) . . . . ?
C00F C00A C00H C00R 1.1(6) . . . . ?
C00F C00A C00W C00B -71.6(5) . . . . ?
C00F C00X C014 C20 73.9(5) . . . . ?
C00F O1 C14 C01C -44(3) . . . . ?
C00G C00J C00U C00Z 170.1(4) . . . . ?
C00G C00J C00U C018 -6.2(6) . . . . ?
C00G C00P C00V C018 -1.9(6) . . . . ?
C00G C00P C00V C01H -176.9(4) . . . . ?
C00H C00A C00F O0 -178.8(7) . . . . ?
C00H C00A C00F C00X -4.1(6) . . . . ?
C00H C00A C00F O1 -174.5(9) . . . . ?
C00H C00A C00W C00B 102.1(4) . . . . ?
C00H C00R C00T C00X -1.3(6) . . . . ?
C00H C00R C016 C01P -126.4(5) . . . . ?
C00H C00R C016 C020 -7.4(6) . . . . ?
C00H C00R C016 C026 114.6(5) . . . . ?
N00I N007 C011 C010 0.8(5) . . . . ?
N00I N007 C013 C019 -55.2(5) . . . . ?
N00I N00K C010 C011 0.4(5) . . . . ?
N00I N00K C010 C01D -178.8(4) . . . . ?
C00J O003 C01O C01L 169.0(4) . . . . ?
C00J C00G C00L C009 80.6(4) . . . . ?
C00J C00G C00P C00V -2.1(6) . . . . ?
C00J C00U C00Z C21 -87.2(5) . . . . ?
C00J C00U C018 C00V 2.0(6) . . . . ?
N00K C010 C011 N007 -0.7(5) . . . . ?
N00K C010 C01D C01U 175.6(4) . . . . ?
N00K C010 C01D C022 -3.2(6) . . . . ?
C00L C009 C00D C00N -173.4(3) . . . . ?
C00L C00G C00J O003 12.7(5) . . . . ?
C00L C00G C00J C00U -166.4(4) . . . . ?
C00L C00G C00P C00V 170.6(4) . . . . ?
C00M O002 C01A C01B 178.7(4) . . . . ?
C00M C20 C19 C16 1.0(12) . . . . ?
C00M C20 C15 C1A 3(2) . . . . ?
C00M C20 C014 C00X -110.4(4) . . . . ?
C00M C21 C00Z C00U 115.2(4) . . . . ?
C00M C21 C1C C1A -5(3) . . . . ?
C20 C00M C21 C18 8.7(9) . . . . ?
C20 C00M C21 C00Z -168.1(3) . . . . ?
C20 C00M C21 C1C 8.7(11) . . . . ?
C20 C19 C16 C18 5.3(16) . . . . ?
C20 C19 C16 C1B -173.3(8) . . . . ?
C20 C15 C1A C17 -176.0(14) . . . . ?
C20 C15 C1A C1C 1(3) . . . . ?
C19 C20 C014 C00X 66.8(7) . . . . ?
C19 C16 C18 C21 -4.8(16) . . . . ?
C19 C16 C1B C02R -142.1(11) . . . . ?
C19 C16 C1B C2 98.9(13) . . . . ?
C19 C16 C1B C3 -24.9(14) . . . . ?
C16 C18 C21 C00M -1.7(14) . . . . ?
C16 C18 C21 C00Z 175.3(8) . . . . ?
C18 C16 C1B C02R 39.3(14) . . . . ?
C18 C16 C1B C2 -79.7(13) . . . . ?
C18 C16 C1B C3 156.5(11) . . . . ?
C18 C21 C00Z C00U -61.9(7) . . . . ?
C21 C00M C20 C19 -7.7(6) . . . . ?
C21 C00M C20 C15 -9.2(11) . . . . ?
C21 C00M C20 C014 169.9(4) . . . . ?
C00O C00B C00W C00A -59.8(5) . . . . ?
C00O C00N C01E C02A -164.1(4) . . . . ?
C00O C00N C01E C02B -45.3(5) . . . . ?
C00O C00N C01E C02P 71.0(6) . . . . ?
C00P C00G C00J O003 -174.7(3) . . . . ?
C00P C00G C00J C00U 6.2(6) . . . . ?
C00P C00G C00L C009 -91.9(4) . . . . ?
C00P C00V C018 C00U 1.9(6) . . . . ?
C00P C00V C01H C5 -40.7(5) . . . . ?
C00P C00V C01H C4 -170.9(6) . . . . ?
C00P C00V C01H C0 90.2(7) . . . . ?
C00P C00V C01H C6 66.2(7) . . . . ?
C00P C00V C01H C7 -148.4(6) . . . . ?
C00R C00T C00X C00F -1.5(6) . . . . ?
C00R C00T C00X C014 176.3(4) . . . . ?
C00T C00R C016 C01P 53.7(5) . . . . ?
C00T C00R C016 C020 172.6(4) . . . . ?
C00T C00R C016 C026 -65.3(5) . . . . ?
C00T C00X C014 C20 -103.9(4) . . . . ?
C00W C00A C00F O0 -5.1(8) . . . . ?
C00W C00A C00F C00X 169.6(4) . . . . ?
C00W C00A C00F O1 -0.8(10) . . . . ?
C00W C00A C00H C00R -172.9(4) . . . . ?
C00W C00B C00O C00N 174.6(4) . . . . ?
C00X C00F O1 C14 109.6(19) . . . . ?
C00Y O001 C008 C009 -89.5(4) . . . . ?
C00Y O001 C008 C00B 92.8(4) . . . . ?
C00Z C21 C1C C1A 171.4(19) . . . . ?
C00Z C00U C018 C00V -174.3(4) . . . . ?
C010 C01D C01U C027 -179.0(4) . . . . ?
C010 C01D C022 C029 178.8(5) . . . . ?
C011 N007 N00I N00K -0.6(5) . . . . ?
C011 N007 C013 C019 124.8(4) . . . . ?
C011 C010 C01D C01U -3.3(7) . . . . ?
C011 C010 C01D C022 177.8(5) . . . . ?
C15 C20 C014 C00X 68.8(9) . . . . ?
C15 C1A C1C C21 0(4) . . . . ?
C013 N007 N00I N00K 179.3(4) . . . . ?
C013 N007 C011 C010 -179.1(4) . . . . ?
C014 C20 C19 C16 -176.4(9) . . . . ?
C014 C20 C15 C1A -176.0(16) . . . . ?
C016 C00R C00T C00X 178.7(4) . . . . ?
C018 C00U C00Z C21 89.0(5) . . . . ?
C018 C00V C01H C5 144.6(4) . . . . ?
C018 C00V C01H C4 14.3(7) . . . . ?
C018 C00V C01H C0 -84.6(7) . . . . ?
C018 C00V C01H C6 -108.6(6) . . . . ?
C018 C00V C01H C7 36.9(7) . . . . ?
C01A O002 C00M C20 -100.2(4) . . . . ?
C01A O002 C00M C21 79.9(4) . . . . ?
C01A C01B C9 N0 176.8(9) . . . . ?
C01A C01B C11 N3 -174.3(10) . . . . ?
C01B C11 N3 N1 105(2) . . . . ?
C01B C11 N3 C12 -71(2) . . . . ?
C01D C010 C011 N007 178.3(4) . . . . ?
C01D C01U C027 C02F 0.4(8) . . . . ?
C01D C022 C029 C02F 0.2(9) . . . . ?
C01E C00N C00O C00B -176.9(4) . . . . ?
C01G C01J C01S C01R -179.0(4) . . . . ?
C01G C01J C01T C025 179.9(5) . . . . ?
C01H C00V C018 C00U 176.9(4) . . . . ?
C01I C01C C13 O0 -171.5(6) . . . . ?
C01I C01C C14 O1 168.8(12) . . . . ?
C01I C01G C01J C01S -8.9(7) . . . . ?
C01I C01G C01J C01T 171.0(5) . . . . ?
C01J C01G C01I C01C 178.1(4) . . . . ?
C01J C01T C025 C01Z -0.6(8) . . . . ?
N1 N3 C12 C01M -1.2(19) . . . . ?
C01L C01N C023 O015 2.2(7) . . . . ?
C01L C01N C023 C021 -176.7(4) . . . . ?
C01M C01Q C028 C02M -178.0(5) . . . . ?
C01M C01Q C02K C02J 178.3(7) . . . . ?
C01N C01L C01O O003 170.7(4) . . . . ?
C01O O003 C00J C00G 84.3(4) . . . . ?
C01O O003 C00J C00U -96.6(4) . . . . ?
C01O C01L C01N C023 176.1(4) . . . . ?
C01Q C01M N2 N1 -177.9(6) . . . . ?
C01Q C01M C10 N0 -174.9(9) . . . . ?
C01Q C01M N5 N4 178.2(6) . . . . ?
C01Q C01M C12 N3 173.5(12) . . . . ?
C01Q C028 C02M C02E -1.1(10) . . . . ?
C01R C01Z C025 C01T 0.4(9) . . . . ?
C01S C01J C01T C025 -0.2(8) . . . . ?
C01S C01R C01Z C025 0.5(8) . . . . ?
C01T C01J C01S C01R 1.1(7) . . . . ?
C01U C01D C022 C029 -0.1(7) . . . . ?
C01U C027 C02F C029 -0.3(9) . . . . ?
N2 N1 N3 C11 179.4(18) . . . . ?
N2 N1 N3 C12 -4.2(19) . . . . ?
N2 C01M C01Q C028 140.5(7) . . . . ?
N2 C01M C01Q C02K -37.0(9) . . . . ?
N2 C01M C12 N3 5.8(14) . . . . ?
C13 O0 C00F C00A -62.1(12) . . . . ?
C13 O0 C00F C00X 122.9(8) . . . . ?
C13 C01C C01I C01G -172.7(6) . . . . ?
C10 N0 C9 C01B -78(2) . . . . ?
C10 N0 N4 N5 4.3(16) . . . . ?
C10 C01M C01Q C028 -17.2(16) . . . . ?
C10 C01M C01Q C02K 165.4(15) . . . . ?
C10 C01M N5 N4 2.1(13) . . . . ?
C01Z C01R C01S C01J -1.3(8) . . . . ?
C021 C02C C02L C02O 0.0 . . . . ?
C02C C021 C02I C02Q 0.0 . . . . ?
C02C C021 C023 O015 -179.5(4) . . . . ?
C02C C021 C023 C01N -0.5(7) . . . . ?
C02C C02L C02O C02Q 0.0 . . . . ?
C02L C02O C02Q C02I 0.0 . . . . ?
C02O C02Q C02I C021 0.0 . . . . ?
C02I C021 C02C C02L 0.0 . . . . ?
C02I C021 C023 O015 1.2(6) . . . . ?
C02I C021 C023 C01N -179.9(4) . . . . ?
C022 C01D C01U C027 -0.2(7) . . . . ?
C022 C029 C02F C027 0.0(10) . . . . ?
C023 C021 C02C C02L -179.4(4) . . . . ?
C023 C021 C02I C02Q 179.4(4) . . . . ?
C9 N0 C10 C01M -177.8(17) . . . . ?
C9 N0 N4 N5 -179.8(11) . . . . ?
C028 C01Q C02K C02J 0.8(11) . . . . ?
C17 C1A C1C C21 177.2(19) . . . . ?
C02E C02J C02K C01Q 0.7(12) . . . . ?
C02J C02E C02M C028 2.5(11) . . . . ?
C02K C01Q C028 C02M -0.5(9) . . . . ?
C02M C02E C02J C02K -2.3(12) . . . . ?
C02N C17 C1A C15 -52(3) . . . . ?
C02N C17 C1A C1C 130(2) . . . . ?
C1 C17 C1A C15 60(2) . . . . ?
C1 C17 C1A C1C -117(2) . . . . ?
C8 C17 C1A C15 -178.7(19) . . . . ?
C8 C17 C1A C1C 4(3) . . . . ?
C11 N3 C12 C01M 175(2) . . . . ?
N3 N1 N2 C01M 8.0(15) . . . . ?
N4 N0 C10 C01M -2.9(18) . . . . ?
N4 N0 C9 C01B 107.3(14) . . . . ?
N5 C01M C01Q C028 167.8(6) . . . . ?
N5 C01M C01Q C02K -9.6(9) . . . . ?
N5 C01M C10 N0 0.6(17) . . . . ?
C12 C01M C01Q C028 -25.3(15) . . . . ?
C12 C01M C01Q C02K 157.3(14) . . . . ?
C12 C01M N2 N1 -8.9(13) . . . . ?
O1 C00F C00X C00T 175.0(10) . . . . ?
O1 C00F C00X C014 -2.8(11) . . . . ?
C14 C01C C01I C01G 167.9(9) . . . . ?
C1B C16 C18 C21 173.9(9) . . . . ?
C1C C21 C00Z C00U -60.9(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.277 637.2 62.9 '1.2 toluene'
2 -0.015 0.290 0.060 10.0 0.3 ?
3 0.015 0.710 0.940 10.0 0.3 ?
4 0.028 0.652 0.607 10.0 0.3 ?
5 0.043 0.362 0.727 10.0 0.3 ?
6 0.071 0.186 0.224 13.2 0.4 ?
7 0.070 0.245 0.620 11.3 0.0 ?
8 0.088 0.492 0.287 11.3 0.0 ?
9 0.115 0.929 0.224 13.2 0.4 ?
10 0.147 0.551 0.890 13.2 0.4 ?
11 0.158 0.737 0.046 11.3 0.0 ?
12 0.175 0.930 0.620 11.3 0.0 ?
13 0.186 0.115 0.776 13.2 0.4 ?
14 0.218 0.737 0.443 13.2 0.4 ?
15 0.245 0.175 0.380 11.3 0.0 ?
16 0.263 0.480 0.443 13.2 0.4 ?
17 0.333 0.667 -0.443 637.2 62.9 '1.2 toluene'
18 0.263 0.422 0.046 11.3 0.0 ?
19 0.290 0.305 0.940 10.0 0.3 ?
20 0.305 0.015 0.060 10.0 0.3 ?
21 0.319 0.957 0.727 10.0 0.3 ?
22 0.348 0.377 0.607 10.0 0.3 ?
23 0.362 0.319 0.273 10.0 0.3 ?
24 0.377 0.028 0.393 10.0 0.3 ?
25 0.404 0.853 0.890 13.2 0.4 ?
26 0.403 0.912 0.287 11.3 0.0 ?
27 0.422 0.158 0.954 11.3 0.0 ?
28 0.449 0.596 0.890 13.2 0.4 ?
29 0.480 0.218 0.557 13.2 0.4 ?
30 0.492 0.403 0.713 11.3 0.0 ?
31 0.508 0.597 0.287 11.3 0.0 ?
32 0.520 0.782 0.443 13.2 0.4 ?
33 0.551 0.404 0.110 13.2 0.4 ?
34 0.578 0.842 0.046 11.3 0.0 ?
35 0.596 0.147 0.110 13.2 0.4 ?
36 0.667 0.333 -0.777 637.2 62.9 '1.2 toluene'
37 0.597 0.088 0.713 11.3 0.0 ?
38 0.623 0.972 0.607 10.0 0.3 ?
39 0.638 0.681 0.727 10.0 0.3 ?
40 0.652 0.623 0.393 10.0 0.3 ?
41 0.681 0.043 0.273 10.0 0.3 ?
42 0.695 0.985 0.940 10.0 0.3 ?
43 0.710 0.695 0.060 10.0 0.3 ?
44 0.737 0.520 0.557 13.2 0.4 ?
45 0.737 0.578 0.954 11.3 0.0 ?
46 0.755 0.825 0.620 11.3 0.0 ?
47 0.782 0.263 0.557 13.2 0.4 ?
48 0.814 0.885 0.224 13.2 0.4 ?
49 0.825 0.070 0.380 11.3 0.0 ?
50 0.842 0.263 -0.046 11.3 0.0 ?
51 0.853 0.449 0.110 13.2 0.4 ?
52 0.885 0.071 0.776 13.2 0.4 ?
53 0.912 0.508 0.713 11.3 0.0 ?
54 0.929 0.814 0.776 13.2 0.4 ?
55 0.930 0.755 0.380 11.3 0.0 ?
56 0.957 0.638 0.273 10.0 0.3 ?
57 0.972 0.348 0.393 10.0 0.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
