# 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_mp210302O2a
_database_code_depnum_ccdc_archive 'CCDC 2238545'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2023-01-28 deposited with the CCDC.	2023-09-01 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_DIFMN02_mp210302O2a         
;
PROBLEM: The minimum difference density is ...  
RESPONSE: The crystal diffracted poorly. Crystals were of poor quality.
;

_vrf_PLAT098_mp210302O2a         
;
PROBLEM: Large Reported Min. (Negative) Residual Density ...  
RESPONSE: Crystals were of poor quality and, as a result,
 the structure contains more disorders. 
;

_vrf_PLAT220_mp210302O2a         
;
PROBLEM: NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range ...  
RESPONSE: RIGU restraints were applied to atoms in the disordered
chains. Several of the atoms were still not ideally shaped, however, this
does not indicate an incorrect atom-type assignment.
;
# end Validation Reply Form

_audit_creation_method           'APEX3 v2016.5-0'
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 N2 O8'
_chemical_formula_sum            'C36 H38 N2 O8'
_chemical_formula_weight         626.68

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   23.7805(16)
_cell_length_b                   30.4609(19)
_cell_length_c                   8.9360(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.235(3)
_cell_angle_gamma                90
_cell_volume                     6370.0(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69606
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.585
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.256
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.843
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            56914
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11191
_reflns_number_gt                9106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Platon (Spek, 2009)'
_computing_publication_material  'Platon (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+8.7785P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11191
_refine_ls_number_parameters     823
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0667
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1443
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
O1 O 0.38778(8) 0.64493(6) 0.4059(2) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.46440(10) 0.65927(7) 0.2878(3) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.42960(11) 0.63255(9) 0.3595(3) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.54570(9) 0.65366(7) 0.1820(2) 0.0334(5) Uani 1 1 d . . . . .
N2 N 0.61245(9) 0.53614(7) 0.8541(2) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.45401(10) 0.58648(8) 0.3688(3) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.425033 0.565824 0.312603 0.019 Uiso 1 1 calc R U . . .
O3 O 0.52046(8) 0.51050(6) 0.7844(2) 0.0277(5) Uani 1 1 d . . . . .
N3 N -0.00265(9) 0.66445(7) -0.1844(3) 0.0192(5) Uani 1 1 d . . . . .
C3 C 0.50595(11) 0.58894(8) 0.2875(3) 0.0160(5) Uani 1 1 d . . . . .
H3 H 0.498853 0.570346 0.193835 0.019 Uiso 1 1 calc R U . . .
O4 O 0.69212(8) 0.57977(7) 0.9179(2) 0.0290(5) Uani 1 1 d . . . . .
N4 N 0.11797(9) 0.52110(7) 0.3551(2) 0.0149(4) Uani 1 1 d . . . . .
C4 C 0.50992(12) 0.63697(9) 0.2434(3) 0.0227(6) Uani 1 1 d . . . . .
C5 C 0.47031(10) 0.57150(8) 0.5365(3) 0.0146(5) Uani 1 1 d . . . . .
H5 H 0.484789 0.540677 0.536557 0.018 Uiso 1 1 calc R U . . .
O5 O 0.38148(7) 0.54081(6) 0.5514(2) 0.0236(4) Uani 1 1 d . . . . .
O6 O 0.41160(8) 0.59498(6) 0.7166(2) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.51917(10) 0.60027(8) 0.6188(3) 0.0146(5) Uani 1 1 d . . . . .
H6 H 0.503897 0.630896 0.616471 0.018 Uiso 1 1 calc R U . . .
O7 O 0.66169(8) 0.57497(8) 0.3810(2) 0.0378(6) Uani 1 1 d . . . . .
C7 C 0.56989(10) 0.60156(8) 0.5358(3) 0.0156(5) Uani 1 1 d . . . . .
C8 C 0.56203(10) 0.57445(8) 0.3906(3) 0.0145(5) Uani 1 1 d . . . . .
H8 H 0.555175 0.543702 0.422147 0.017 Uiso 1 1 calc R U . . .
O8 O 0.60140(8) 0.56255(7) 0.1649(2) 0.0295(5) Uani 1 1 d . . . . .
O9 O -0.08397(8) 0.66018(6) -0.0776(2) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.54019(11) 0.58879(8) 0.7901(3) 0.0162(5) Uani 1 1 d . . . . .
H9 H 0.510058 0.596716 0.850423 0.019 Uiso 1 1 calc R U . . .
C16 C 0.32740(12) 0.54138(12) 0.6041(4) 0.0348(8) Uani 1 1 d . . . . .
H16A H 0.311145 0.571002 0.592503 0.052 Uiso 1 1 calc R U . . .
H16B H 0.333389 0.532866 0.711555 0.052 Uiso 1 1 calc R U . . .
H16C H 0.301031 0.520644 0.544085 0.052 Uiso 1 1 calc R U . . .
O16 O 0.10692(8) 0.54979(6) -0.3306(2) 0.0263(4) Uani 1 1 d . . . . .
C15 C 0.41871(11) 0.57137(8) 0.6138(3) 0.0178(5) Uani 1 1 d . . . . .
O15 O 0.16680(8) 0.54655(6) -0.1077(2) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.64084(11) 0.57648(9) 0.8800(3) 0.0210(6) Uani 1 1 d . . . . .
O14 O -0.07062(8) 0.60870(6) 0.2294(2) 0.0241(4) Uani 1 1 d . . . . .
C13 C 0.55407(11) 0.54068(9) 0.8088(3) 0.0188(6) Uani 1 1 d . . . . .
O13 O -0.11776(8) 0.56420(6) 0.0489(2) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.61343(11) 0.62707(8) 0.5967(3) 0.0196(6) Uani 1 1 d . . . . .
H12 H 0.645210 0.631388 0.547220 0.024 Uiso 1 1 calc R U . . .
O12 O 0.20210(7) 0.55694(6) 0.4441(2) 0.0230(4) Uani 1 1 d . . . . .
C11 C 0.61072(12) 0.64894(9) 0.7469(3) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.577283 0.669370 0.728818 0.027 Uiso 1 1 calc R U . . .
O11 O 0.02417(8) 0.50373(6) 0.2619(2) 0.0273(5) Uani 1 1 d . . . . .
C10 C 0.59647(11) 0.61276(8) 0.8551(3) 0.0192(6) Uani 1 1 d . . . . .
H10 H 0.593168 0.626191 0.955241 0.023 Uiso 1 1 calc R U . . .
O10 O 0.07775(8) 0.64775(6) -0.2843(2) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.60966(11) 0.57128(8) 0.2976(3) 0.0194(6) Uani 1 1 d . . . . .
C18 C 0.70848(14) 0.57096(15) 0.2971(4) 0.0503(10) Uani 1 1 d . . . . .
H18A H 0.703408 0.544250 0.235057 0.076 Uiso 1 1 calc R U . . .
H18B H 0.744760 0.569324 0.368799 0.076 Uiso 1 1 calc R U . . .
H18C H 0.708842 0.596585 0.231030 0.076 Uiso 1 1 calc R U . . .
C19 C 0.45661(14) 0.70612(9) 0.2723(4) 0.0331(7) Uani 1 1 d . . . . .
C25 C 0.63987(11) 0.49399(9) 0.8747(3) 0.0194(6) Uani 1 1 d . . . . .
C27 C 0.64560(12) 0.42192(9) 0.9823(3) 0.0260(6) Uani 1 1 d . . . . .
H27 H 0.633435 0.400702 1.047614 0.031 Uiso 1 1 calc R U . . .
C26 C 0.62169(11) 0.46357(9) 0.9712(3) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.593227 0.471158 1.028999 0.026 Uiso 1 1 calc R U . . .
C29 C 0.70589(12) 0.44230(10) 0.8041(3) 0.0299(7) Uani 1 1 d . . . . .
H29 H 0.735129 0.435075 0.748402 0.036 Uiso 1 1 calc R U . . .
C28 C 0.68731(13) 0.41126(10) 0.8977(3) 0.0288(7) Uani 1 1 d . . . . .
H28 H 0.703199 0.382561 0.904066 0.035 Uiso 1 1 calc R U . . .
C30 C 0.68192(12) 0.48372(10) 0.7917(3) 0.0243(6) Uani 1 1 d . . . . .
H30 H 0.694223 0.504984 0.726755 0.029 Uiso 1 1 calc R U . . .
C101 C -0.04510(11) 0.64247(8) -0.1239(3) 0.0180(6) Uani 1 1 d . . . . .
C36 C 0.8198(2) 0.80464(17) 0.7448(7) 0.0877(16) Uani 1 1 d . U . . .
H36A H 0.850993 0.824366 0.788052 0.132 Uiso 1 1 calc R U . A 1
H36B H 0.825158 0.794985 0.643682 0.132 Uiso 1 1 calc R U . A 1
H36C H 0.783243 0.820191 0.736293 0.132 Uiso 1 1 calc R U . A 1
C33 C 0.71342(18) 0.75020(14) 0.7800(5) 0.0604(11) Uani 1 1 d . U . . .
H33A H 0.708740 0.777354 0.718194 0.073 Uiso 1 1 calc R U . B 1
H33B H 0.709580 0.758329 0.885023 0.073 Uiso 1 1 calc R U . B 1
C32 C 0.66499(17) 0.71877(12) 0.7171(4) 0.0503(10) Uani 1 1 d . . . . .
H32A H 0.628184 0.734371 0.712170 0.060 Uiso 1 1 calc R U . . .
H32B H 0.668581 0.710731 0.611839 0.060 Uiso 1 1 calc R U . . .
C31 C 0.66325(14) 0.67674(10) 0.8089(3) 0.0342(7) Uani 1 1 d . . . . .
H31A H 0.662694 0.684388 0.916294 0.041 Uiso 1 1 calc R U . . .
H31B H 0.698228 0.659385 0.805852 0.041 Uiso 1 1 calc R U . . .
C102 C -0.03268(10) 0.59352(8) -0.1235(3) 0.0152(5) Uani 1 1 d . . . . .
H102 H -0.066077 0.577619 -0.183297 0.018 Uiso 1 1 calc R U . . .
C103 C 0.01940(11) 0.58913(8) -0.2032(3) 0.0157(5) Uani 1 1 d . . . . .
H103 H 0.008233 0.573223 -0.301883 0.019 Uiso 1 1 calc R U . . .
C104 C 0.03670(11) 0.63609(8) -0.2325(3) 0.0186(6) Uani 1 1 d . . . . .
C105 C -0.02079(10) 0.57619(8) 0.0429(3) 0.0149(5) Uani 1 1 d . . . . .
H105 H -0.015635 0.543648 0.039591 0.018 Uiso 1 1 calc R U . . .
C106 C 0.03476(10) 0.59622(8) 0.1289(3) 0.0131(5) Uani 1 1 d . . . . .
H106 H 0.027896 0.628522 0.134574 0.016 Uiso 1 1 calc R U . . .
C107 C 0.08454(10) 0.59062(8) 0.0442(3) 0.0139(5) Uani 1 1 d . . . . .
C109 C 0.05412(10) 0.58012(8) 0.2963(3) 0.0144(5) Uani 1 1 d . . . . .
H109 H 0.025343 0.589102 0.359566 0.017 Uiso 1 1 calc R U . . .
C110 C 0.11341(10) 0.59857(8) 0.3661(3) 0.0154(5) Uani 1 1 d . . . . .
H110 H 0.111104 0.613133 0.465159 0.019 Uiso 1 1 calc R U . . .
C111 C 0.13597(11) 0.63206(8) 0.2597(3) 0.0171(5) Uani 1 1 d . . . . .
H111 H 0.107787 0.656716 0.243424 0.021 Uiso 1 1 calc R U . . .
C112 C 0.13346(10) 0.60984(8) 0.1071(3) 0.0148(5) Uani 1 1 d . . . . .
H112 H 0.165691 0.609598 0.057746 0.018 Uiso 1 1 calc R U . . .
C113 C 0.06133(10) 0.53090(8) 0.3016(3) 0.0155(5) Uani 1 1 d . . . . .
C114 C 0.15147(11) 0.55847(8) 0.3955(3) 0.0161(5) Uani 1 1 d . . . . .
C115 C -0.07138(11) 0.58549(8) 0.1197(3) 0.0174(5) Uani 1 1 d . . . . .
C116 C -0.17073(12) 0.57629(12) 0.0971(4) 0.0384(8) Uani 1 1 d . . . . .
H11A H -0.178070 0.607634 0.077997 0.058 Uiso 1 1 calc R U . . .
H11B H -0.167716 0.570301 0.205945 0.058 Uiso 1 1 calc R U . . .
H11C H -0.202229 0.559117 0.039793 0.058 Uiso 1 1 calc R U . . .
C117 C 0.11606(11) 0.55447(8) -0.1949(3) 0.0168(5) Uani 1 1 d . . . . .
C118 C 0.21175(12) 0.53355(11) -0.1895(3) 0.0309(7) Uani 1 1 d . . . . .
H11D H 0.198493 0.508866 -0.256964 0.046 Uiso 1 1 calc R U . . .
H11E H 0.245662 0.524665 -0.116705 0.046 Uiso 1 1 calc R U . . .
H11F H 0.221420 0.558349 -0.250062 0.046 Uiso 1 1 calc R U . . .
C119 C 0.00416(12) 0.71140(8) -0.1741(3) 0.0223(6) Uani 1 1 d . . . . .
C120 C 0.04804(14) 0.72832(10) -0.0681(4) 0.0321(7) Uani 1 1 d . . . . .
H120 H 0.075101 0.709229 -0.010051 0.039 Uiso 1 1 calc R U . . .
C121 C 0.05248(15) 0.77340(10) -0.0466(4) 0.0399(8) Uani 1 1 d . . . . .
H121 H 0.082269 0.785331 0.027198 0.048 Uiso 1 1 calc R U . . .
C122 C 0.01354(15) 0.80062(10) -0.1325(4) 0.0388(8) Uani 1 1 d . . . . .
H122 H 0.016036 0.831439 -0.116503 0.047 Uiso 1 1 calc R U . . .
C123 C -0.02910(15) 0.78374(10) -0.2418(4) 0.0418(9) Uani 1 1 d . . . . .
H123 H -0.055145 0.802971 -0.302608 0.050 Uiso 1 1 calc R U . . .
C124 C -0.03418(14) 0.73852(10) -0.2634(4) 0.0343(7) Uani 1 1 d . . . . .
H124 H -0.063570 0.726643 -0.338465 0.041 Uiso 1 1 calc R U . . .
C125 C 0.13932(11) 0.47691(8) 0.3732(3) 0.0169(5) Uani 1 1 d . . . . .
C126 C 0.11648(11) 0.44817(8) 0.4667(3) 0.0201(6) Uani 1 1 d . . . . .
H126 H 0.088870 0.458016 0.523981 0.024 Uiso 1 1 calc R U . . .
C127 C 0.13464(13) 0.40465(9) 0.4753(3) 0.0267(6) Uani 1 1 d . . . . .
H127 H 0.118914 0.384425 0.537538 0.032 Uiso 1 1 calc R U . . .
C128 C 0.17571(13) 0.39077(9) 0.3930(3) 0.0293(7) Uani 1 1 d . . . . .
H128 H 0.187515 0.360936 0.397780 0.035 Uiso 1 1 calc R U . . .
C129 C 0.19938(12) 0.42002(10) 0.3046(3) 0.0282(7) Uani 1 1 d . . . . .
H129 H 0.228546 0.410588 0.251830 0.034 Uiso 1 1 calc R U . . .
C130 C 0.18077(11) 0.46331(9) 0.2924(3) 0.0220(6) Uani 1 1 d . . . . .
H130 H 0.196310 0.483368 0.229228 0.026 Uiso 1 1 calc R U . . .
C131 C 0.19384(12) 0.65235(9) 0.3261(3) 0.0248(6) Uani 1 1 d . . . . .
H13A H 0.194770 0.658724 0.435167 0.030 Uiso 1 1 calc R U . . .
H13B H 0.224245 0.630629 0.319206 0.030 Uiso 1 1 calc R U . . .
C132 C 0.20685(16) 0.69447(10) 0.2467(4) 0.0401(8) Uani 1 1 d . . . . .
H13C H 0.208593 0.687157 0.139629 0.048 Uiso 1 1 calc R U . C 1
H13D H 0.174224 0.714744 0.245271 0.048 Uiso 1 1 calc R U . C 1
C108 C 0.07002(10) 0.56547(8) -0.1035(3) 0.0136(5) Uani 1 1 d . . . . .
H108 H 0.054583 0.536599 -0.076180 0.016 Uiso 1 1 calc R U . . .
C133 C 0.2574(3) 0.7174(2) 0.3080(9) 0.0628(9) Uani 0.570(4) 1 d . . P D 1
H33X H 0.290051 0.699623 0.287633 0.075 Uiso 0.570(4) 1 calc R U P D 1
H33Y H 0.259885 0.718304 0.419706 0.075 Uiso 0.570(4) 1 calc R U P D 1
C134 C 0.2660(4) 0.7643(2) 0.2547(9) 0.0628(9) Uani 0.570(4) 1 d . . P D 1
H34X H 0.307023 0.771317 0.286474 0.075 Uiso 0.570(4) 1 calc R U P D 1
H34Y H 0.258312 0.763845 0.142157 0.075 Uiso 0.570(4) 1 calc R U P D 1
C135 C 0.2399(4) 0.7938(2) 0.2930(10) 0.0628(9) Uani 0.570(4) 1 d D . P D 1
H13E H 0.239034 0.792760 0.403303 0.075 Uiso 0.570(4) 1 calc R U P D 1
H13F H 0.200378 0.794727 0.235214 0.075 Uiso 0.570(4) 1 calc R U P D 1
C136 C 0.2786(4) 0.8357(2) 0.2493(9) 0.0628(9) Uani 0.570(4) 1 d D . P D 1
H13G H 0.314774 0.836962 0.321487 0.094 Uiso 0.570(4) 1 calc R U P D 1
H13H H 0.257450 0.863104 0.254447 0.094 Uiso 0.570(4) 1 calc R U P D 1
H13I H 0.286423 0.831762 0.146075 0.094 Uiso 0.570(4) 1 calc R U P D 1
C20 C 0.4879(3) 0.7348(2) 0.3596(10) 0.0406(8) Uani 0.651(8) 1 d . . P E 1
H20 H 0.517759 0.724627 0.436919 0.049 Uiso 0.651(8) 1 calc R U P E 1
C21 C 0.4785(4) 0.7800(2) 0.3418(9) 0.0406(8) Uani 0.651(8) 1 d . . P E 1
H21 H 0.501858 0.800336 0.405356 0.049 Uiso 0.651(8) 1 calc R U P E 1
C22 C 0.4347(3) 0.7946(2) 0.2309(10) 0.0406(8) Uani 0.651(8) 1 d . . P E 1
H22 H 0.427773 0.825187 0.218189 0.049 Uiso 0.651(8) 1 calc R U P E 1
C23 C 0.4002(3) 0.76444(18) 0.1359(9) 0.0406(8) Uani 0.651(8) 1 d . . P E 1
H23 H 0.370371 0.774684 0.058687 0.049 Uiso 0.651(8) 1 calc R U P E 1
C24 C 0.4100(4) 0.7195(2) 0.1562(10) 0.0406(8) Uani 0.651(8) 1 d . . P E 1
H24 H 0.386789 0.698536 0.095357 0.049 Uiso 0.651(8) 1 calc R U P E 1
C35 C 0.8195(2) 0.76690(16) 0.8425(6) 0.0599(10) Uani 0.834(4) 1 d . . P F 1
H35A H 0.815024 0.777020 0.944933 0.072 Uiso 0.834(4) 1 calc R U P F 1
H35B H 0.856906 0.751834 0.852394 0.072 Uiso 0.834(4) 1 calc R U P F 1
C34 C 0.7711(2) 0.73337(17) 0.7830(6) 0.0599(10) Uani 0.834(4) 1 d . . P F 1
H34A H 0.774725 0.724284 0.678747 0.072 Uiso 0.834(4) 1 calc R U P F 1
H34B H 0.776522 0.706914 0.848266 0.072 Uiso 0.834(4) 1 calc R U P F 1
C33A C 0.1812(5) 0.7335(3) 0.2919(12) 0.0628(9) Uani 0.430(4) 1 d . . P D 2
H33K H 0.187853 0.734492 0.404377 0.075 Uiso 0.430(4) 1 calc R U P D 2
H33L H 0.139424 0.731562 0.256100 0.075 Uiso 0.430(4) 1 calc R U P D 2
C34A C 0.2026(5) 0.7765(3) 0.2337(12) 0.0628(9) Uani 0.430(4) 1 d . . P D 2
H34K H 0.174641 0.799681 0.246525 0.075 Uiso 0.430(4) 1 calc R U P D 2
H34L H 0.201716 0.773162 0.123152 0.075 Uiso 0.430(4) 1 calc R U P D 2
C35A C 0.2697(5) 0.7954(3) 0.3142(13) 0.0628(9) Uani 0.430(4) 1 d D . P D 2
H35K H 0.281243 0.788731 0.423743 0.075 Uiso 0.430(4) 1 calc R U P D 2
H35L H 0.300244 0.788027 0.256268 0.075 Uiso 0.430(4) 1 calc R U P D 2
C36A C 0.2420(5) 0.8429(3) 0.2784(12) 0.0628(9) Uani 0.430(4) 1 d D . P D 2
H36K H 0.256364 0.855848 0.192175 0.094 Uiso 0.430(4) 1 calc R U P D 2
H36L H 0.252345 0.861756 0.367915 0.094 Uiso 0.430(4) 1 calc R U P D 2
H36M H 0.200333 0.840160 0.253324 0.094 Uiso 0.430(4) 1 calc R U P D 2
C24A C 0.4179(8) 0.7287(4) 0.1829(19) 0.0406(8) Uani 0.349(8) 1 d . . P E 2
H24A H 0.390325 0.713704 0.111213 0.049 Uiso 0.349(8) 1 calc R U P E 2
C23A C 0.4160(6) 0.7752(4) 0.1898(16) 0.0406(8) Uani 0.349(8) 1 d . . P E 2
H23A H 0.387378 0.791381 0.124689 0.049 Uiso 0.349(8) 1 calc R U P E 2
C22A C 0.4558(7) 0.7956(4) 0.2912(19) 0.0406(8) Uani 0.349(8) 1 d . . P E 2
H22A H 0.453145 0.826633 0.299340 0.049 Uiso 0.349(8) 1 calc R U P E 2
C21A C 0.5007(6) 0.7748(4) 0.3852(15) 0.0406(8) Uani 0.349(8) 1 d . . P E 2
H21A H 0.528590 0.791205 0.451650 0.049 Uiso 0.349(8) 1 calc R U P E 2
C20A C 0.5035(6) 0.7296(5) 0.3790(18) 0.0406(8) Uani 0.349(8) 1 d . . P E 2
H20A H 0.533732 0.713878 0.439617 0.049 Uiso 0.349(8) 1 calc R U P E 2
C35B C 0.7727(11) 0.8098(8) 0.809(3) 0.0599(10) Uani 0.166(4) 1 d . . P F 2
H35C H 0.781565 0.801242 0.917575 0.072 Uiso 0.166(4) 1 calc R U P F 2
H35D H 0.760943 0.841023 0.803360 0.072 Uiso 0.166(4) 1 calc R U P F 2
C34B C 0.7309(11) 0.7853(8) 0.737(3) 0.0599(10) Uani 0.166(4) 1 d . . P F 2
H34C H 0.697053 0.804739 0.717784 0.072 Uiso 0.166(4) 1 calc R U P F 2
H34D H 0.741040 0.779048 0.636669 0.072 Uiso 0.166(4) 1 calc R U P F 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
O1 C1 1.204(3) . ?
N1 C4 1.394(4) . ?
N1 C1 1.395(4) . ?
N1 C19 1.443(4) . ?
C1 C2 1.515(4) . ?
O2 C4 1.204(3) . ?
N2 C13 1.382(3) . ?
N2 C14 1.401(3) . ?
N2 C25 1.437(3) . ?
C2 C3 1.542(3) . ?
C2 C5 1.548(3) . ?
C2 H2 1.0000 . ?
O3 C13 1.212(3) . ?
N3 C104 1.396(3) . ?
N3 C101 1.398(3) . ?
N3 C119 1.440(3) . ?
C3 C4 1.523(4) . ?
C3 C8 1.544(3) . ?
C3 H3 1.0000 . ?
O4 C14 1.210(3) . ?
N4 C113 1.379(3) . ?
N4 C114 1.399(3) . ?
N4 C125 1.438(3) . ?
C5 C15 1.511(4) . ?
C5 C6 1.535(3) . ?
C5 H5 1.0000 . ?
O5 C15 1.337(3) . ?
O5 C16 1.446(3) . ?
O6 C15 1.202(3) . ?
C6 C7 1.525(3) . ?
C6 C9 1.562(3) . ?
C6 H6 1.0000 . ?
O7 C17 1.331(3) . ?
O7 C18 1.453(4) . ?
C7 C12 1.331(4) . ?
C7 C8 1.521(3) . ?
C8 C17 1.522(4) . ?
C8 H8 1.0000 . ?
O8 C17 1.197(3) . ?
O9 C101 1.205(3) . ?
C9 C13 1.505(4) . ?
C9 C10 1.545(3) . ?
C9 H9 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O16 C117 1.201(3) . ?
O15 C117 1.337(3) . ?
O15 C118 1.453(3) . ?
C14 C10 1.517(4) . ?
O14 C115 1.206(3) . ?
O13 C115 1.338(3) . ?
O13 C116 1.449(3) . ?
C12 C11 1.510(4) . ?
C12 H12 0.9500 . ?
O12 C114 1.206(3) . ?
C11 C31 1.529(4) . ?
C11 C10 1.543(4) . ?
C11 H11 1.0000 . ?
O11 C113 1.217(3) . ?
C10 H10 1.0000 . ?
O10 C104 1.206(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24A 1.303(19) . ?
C19 C20 1.311(10) . ?
C19 C24 1.436(11) . ?
C19 C20A 1.512(18) . ?
C25 C30 1.382(4) . ?
C25 C26 1.386(4) . ?
C27 C26 1.387(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C29 C30 1.381(4) . ?
C29 C28 1.386(4) . ?
C29 H29 0.9500 . ?
C28 H28 0.9500 . ?
C30 H30 0.9500 . ?
C101 C102 1.520(3) . ?
C36 C35B 1.35(3) . ?
C36 C35 1.444(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33 C34B 1.23(2) . ?
C33 C34 1.460(7) . ?
C33 C32 1.526(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 C31 1.525(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C102 C103 1.540(4) . ?
C102 C105 1.556(3) . ?
C102 H102 1.0000 . ?
C103 C104 1.524(3) . ?
C103 C108 1.543(3) . ?
C103 H103 1.0000 . ?
C105 C115 1.514(4) . ?
C105 C106 1.532(3) . ?
C105 H105 1.0000 . ?
C106 C107 1.524(3) . ?
C106 C109 1.564(3) . ?
C106 H106 1.0000 . ?
C107 C112 1.334(3) . ?
C107 C108 1.512(3) . ?
C109 C113 1.509(3) . ?
C109 C110 1.543(3) . ?
C109 H109 1.0000 . ?
C110 C114 1.515(3) . ?
C110 C111 1.554(3) . ?
C110 H110 1.0000 . ?
C111 C112 1.514(3) . ?
C111 C131 1.529(4) . ?
C111 H111 1.0000 . ?
C112 H112 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C117 C108 1.515(3) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C119 C124 1.376(4) . ?
C119 C120 1.379(4) . ?
C120 C121 1.388(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.372(5) . ?
C121 H121 0.9500 . ?
C122 C123 1.376(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.393(4) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C130 1.385(4) . ?
C125 C126 1.386(4) . ?
C126 C127 1.392(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.389(4) . ?
C127 H127 0.9500 . ?
C128 C129 1.376(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.389(4) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?
C131 C132 1.525(4) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.413(8) . ?
C132 C33A 1.426(11) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C108 H108 1.0000 . ?
C133 C134 1.530(10) . ?
C133 H33X 0.9900 . ?
C133 H33Y 0.9900 . ?
C134 C135 1.178(11) . ?
C134 H34X 0.9900 . ?
C134 H34Y 0.9900 . ?
C135 C136 1.660(7) . ?
C135 H13E 0.9900 . ?
C135 H13F 0.9900 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C20 C21 1.400(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C35 C34 1.561(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C33A C34A 1.529(12) . ?
C33A H33K 0.9900 . ?
C33A H33L 0.9900 . ?
C34A C35A 1.729(14) . ?
C34A H34K 0.9900 . ?
C34A H34L 0.9900 . ?
C35A C36A 1.597(9) . ?
C35A H35K 0.9900 . ?
C35A H35L 0.9900 . ?
C36A H36K 0.9800 . ?
C36A H36L 0.9800 . ?
C36A H36M 0.9800 . ?
C24A C23A 1.418(16) . ?
C24A H24A 0.9500 . ?
C23A C22A 1.342(16) . ?
C23A H23A 0.9500 . ?
C22A C21A 1.387(15) . ?
C22A H22A 0.9500 . ?
C21A C20A 1.380(16) . ?
C21A H21A 0.9500 . ?
C20A H20A 0.9500 . ?
C35B C34B 1.32(3) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 113.6(2) . . ?
C4 N1 C19 123.2(2) . . ?
C1 N1 C19 123.0(2) . . ?
O1 C1 N1 124.7(2) . . ?
O1 C1 C2 127.1(2) . . ?
N1 C1 C2 108.2(2) . . ?
C13 N2 C14 113.0(2) . . ?
C13 N2 C25 122.4(2) . . ?
C14 N2 C25 124.6(2) . . ?
C1 C2 C3 105.1(2) . . ?
C1 C2 C5 110.7(2) . . ?
C3 C2 C5 112.7(2) . . ?
C1 C2 H2 109.4 . . ?
C3 C2 H2 109.4 . . ?
C5 C2 H2 109.4 . . ?
C104 N3 C101 113.1(2) . . ?
C104 N3 C119 124.1(2) . . ?
C101 N3 C119 122.1(2) . . ?
C4 C3 C2 105.1(2) . . ?
C4 C3 C8 110.0(2) . . ?
C2 C3 C8 112.6(2) . . ?
C4 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C8 C3 H3 109.7 . . ?
C113 N4 C114 112.9(2) . . ?
C113 N4 C125 123.0(2) . . ?
C114 N4 C125 124.0(2) . . ?
O2 C4 N1 124.9(3) . . ?
O2 C4 C3 127.2(3) . . ?
N1 C4 C3 107.9(2) . . ?
C15 C5 C6 112.9(2) . . ?
C15 C5 C2 111.1(2) . . ?
C6 C5 C2 109.5(2) . . ?
C15 C5 H5 107.7 . . ?
C6 C5 H5 107.7 . . ?
C2 C5 H5 107.7 . . ?
C15 O5 C16 114.6(2) . . ?
C7 C6 C5 112.2(2) . . ?
C7 C6 C9 109.8(2) . . ?
C5 C6 C9 115.2(2) . . ?
C7 C6 H6 106.3 . . ?
C5 C6 H6 106.3 . . ?
C9 C6 H6 106.3 . . ?
C17 O7 C18 115.2(2) . . ?
C12 C7 C8 129.4(2) . . ?
C12 C7 C6 116.2(2) . . ?
C8 C7 C6 114.4(2) . . ?
C7 C8 C17 120.6(2) . . ?
C7 C8 C3 108.4(2) . . ?
C17 C8 C3 109.9(2) . . ?
C7 C8 H8 105.6 . . ?
C17 C8 H8 105.6 . . ?
C3 C8 H8 105.6 . . ?
C13 C9 C10 105.1(2) . . ?
C13 C9 C6 110.7(2) . . ?
C10 C9 C6 111.6(2) . . ?
C13 C9 H9 109.8 . . ?
C10 C9 H9 109.8 . . ?
C6 C9 H9 109.8 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C15 O5 124.3(2) . . ?
O6 C15 C5 125.7(2) . . ?
O5 C15 C5 110.0(2) . . ?
C117 O15 C118 115.1(2) . . ?
O4 C14 N2 123.4(3) . . ?
O4 C14 C10 128.4(2) . . ?
N2 C14 C10 108.2(2) . . ?
O3 C13 N2 124.9(2) . . ?
O3 C13 C9 126.4(2) . . ?
N2 C13 C9 108.6(2) . . ?
C115 O13 C116 115.1(2) . . ?
C7 C12 C11 117.9(2) . . ?
C7 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C11 C31 113.9(2) . . ?
C12 C11 C10 106.9(2) . . ?
C31 C11 C10 115.2(2) . . ?
C12 C11 H11 106.8 . . ?
C31 C11 H11 106.8 . . ?
C10 C11 H11 106.8 . . ?
C14 C10 C11 112.8(2) . . ?
C14 C10 C9 104.1(2) . . ?
C11 C10 C9 112.0(2) . . ?
C14 C10 H10 109.2 . . ?
C11 C10 H10 109.2 . . ?
C9 C10 H10 109.2 . . ?
O8 C17 O7 123.1(2) . . ?
O8 C17 C8 123.2(2) . . ?
O7 C17 C8 113.4(2) . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 121.6(4) . . ?
C24A C19 N1 130.3(6) . . ?
C20 C19 N1 123.5(4) . . ?
C24 C19 N1 114.8(4) . . ?
C24A C19 C20A 119.8(7) . . ?
N1 C19 C20A 109.9(5) . . ?
C30 C25 C26 121.2(3) . . ?
C30 C25 N2 119.2(2) . . ?
C26 C25 N2 119.5(2) . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C25 C26 C27 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
O9 C101 N3 124.7(2) . . ?
O9 C101 C102 126.8(2) . . ?
N3 C101 C102 108.5(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34B C33 C32 134.8(13) . . ?
C34 C33 C32 115.5(4) . . ?
C34 C33 H33A 108.4 . . ?
C32 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
C32 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C31 C32 C33 114.8(3) . . ?
C31 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C31 C11 111.6(3) . . ?
C32 C31 H31A 109.3 . . ?
C11 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C11 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C101 C102 C103 104.8(2) . . ?
C101 C102 C105 109.7(2) . . ?
C103 C102 C105 112.8(2) . . ?
C101 C102 H102 109.8 . . ?
C103 C102 H102 109.8 . . ?
C105 C102 H102 109.8 . . ?
C104 C103 C102 105.2(2) . . ?
C104 C103 C108 109.3(2) . . ?
C102 C103 C108 112.5(2) . . ?
C104 C103 H103 109.9 . . ?
C102 C103 H103 109.9 . . ?
C108 C103 H103 109.9 . . ?
O10 C104 N3 124.7(2) . . ?
O10 C104 C103 127.2(2) . . ?
N3 C104 C103 108.2(2) . . ?
C115 C105 C106 112.4(2) . . ?
C115 C105 C102 110.2(2) . . ?
C106 C105 C102 109.8(2) . . ?
C115 C105 H105 108.1 . . ?
C106 C105 H105 108.1 . . ?
C102 C105 H105 108.1 . . ?
C107 C106 C105 112.5(2) . . ?
C107 C106 C109 108.51(19) . . ?
C105 C106 C109 115.85(19) . . ?
C107 C106 H106 106.5 . . ?
C105 C106 H106 106.5 . . ?
C109 C106 H106 106.5 . . ?
C112 C107 C108 129.6(2) . . ?
C112 C107 C106 115.9(2) . . ?
C108 C107 C106 114.4(2) . . ?
C113 C109 C110 105.00(19) . . ?
C113 C109 C106 110.73(19) . . ?
C110 C109 C106 111.42(19) . . ?
C113 C109 H109 109.9 . . ?
C110 C109 H109 109.9 . . ?
C106 C109 H109 109.9 . . ?
C114 C110 C109 104.55(19) . . ?
C114 C110 C111 112.0(2) . . ?
C109 C110 C111 112.4(2) . . ?
C114 C110 H110 109.2 . . ?
C109 C110 H110 109.2 . . ?
C111 C110 H110 109.2 . . ?
C112 C111 C131 114.8(2) . . ?
C112 C111 C110 107.17(19) . . ?
C131 C111 C110 114.4(2) . . ?
C112 C111 H111 106.7 . . ?
C131 C111 H111 106.7 . . ?
C110 C111 H111 106.7 . . ?
C107 C112 C111 117.9(2) . . ?
C107 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
O11 C113 N4 124.6(2) . . ?
O11 C113 C109 126.5(2) . . ?
N4 C113 C109 108.9(2) . . ?
O12 C114 N4 123.2(2) . . ?
O12 C114 C110 128.4(2) . . ?
N4 C114 C110 108.4(2) . . ?
O14 C115 O13 124.1(2) . . ?
O14 C115 C105 125.4(2) . . ?
O13 C115 C105 110.5(2) . . ?
O13 C116 H11A 109.5 . . ?
O13 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
O13 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
O16 C117 O15 123.3(2) . . ?
O16 C117 C108 123.5(2) . . ?
O15 C117 C108 112.9(2) . . ?
O15 C118 H11D 109.5 . . ?
O15 C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
O15 C118 H11F 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C124 C119 C120 121.1(3) . . ?
C124 C119 N3 120.3(3) . . ?
C120 C119 N3 118.6(2) . . ?
C119 C120 C121 119.6(3) . . ?
C119 C120 H120 120.2 . . ?
C121 C120 H120 120.2 . . ?
C122 C121 C120 119.5(3) . . ?
C122 C121 H121 120.2 . . ?
C120 C121 H121 120.2 . . ?
C121 C122 C123 120.7(3) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C122 C123 C124 120.2(3) . . ?
C122 C123 H123 119.9 . . ?
C124 C123 H123 119.9 . . ?
C119 C124 C123 118.8(3) . . ?
C119 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C130 C125 C126 121.1(2) . . ?
C130 C125 N4 119.4(2) . . ?
C126 C125 N4 119.4(2) . . ?
C125 C126 C127 118.9(3) . . ?
C125 C126 H126 120.5 . . ?
C127 C126 H126 120.5 . . ?
C128 C127 C126 120.1(3) . . ?
C128 C127 H127 120.0 . . ?
C126 C127 H127 120.0 . . ?
C129 C128 C127 120.3(3) . . ?
C129 C128 H128 119.8 . . ?
C127 C128 H128 119.8 . . ?
C128 C129 C130 120.2(3) . . ?
C128 C129 H129 119.9 . . ?
C130 C129 H129 119.9 . . ?
C125 C130 C129 119.3(3) . . ?
C125 C130 H130 120.4 . . ?
C129 C130 H130 120.4 . . ?
C132 C131 C111 113.7(2) . . ?
C132 C131 H13A 108.8 . . ?
C111 C131 H13A 108.8 . . ?
C132 C131 H13B 108.8 . . ?
C111 C131 H13B 108.8 . . ?
H13A C131 H13B 107.7 . . ?
C133 C132 C131 117.6(4) . . ?
C33A C132 C131 115.9(5) . . ?
C133 C132 H13C 107.9 . . ?
C131 C132 H13C 107.9 . . ?
C133 C132 H13D 107.9 . . ?
C131 C132 H13D 107.9 . . ?
H13C C132 H13D 107.2 . . ?
C107 C108 C117 120.5(2) . . ?
C107 C108 C103 107.51(19) . . ?
C117 C108 C103 110.9(2) . . ?
C107 C108 H108 105.6 . . ?
C117 C108 H108 105.6 . . ?
C103 C108 H108 105.6 . . ?
C132 C133 C134 119.5(7) . . ?
C132 C133 H33X 107.5 . . ?
C134 C133 H33X 107.5 . . ?
C132 C133 H33Y 107.5 . . ?
C134 C133 H33Y 107.5 . . ?
H33X C133 H33Y 107.0 . . ?
C135 C134 C133 121.1(8) . . ?
C135 C134 H34X 107.1 . . ?
C133 C134 H34X 107.1 . . ?
C135 C134 H34Y 107.1 . . ?
C133 C134 H34Y 107.1 . . ?
H34X C134 H34Y 106.8 . . ?
C134 C135 C136 100.2(7) . . ?
C134 C135 H13E 111.7 . . ?
C136 C135 H13E 111.7 . . ?
C134 C135 H13F 111.7 . . ?
C136 C135 H13F 111.7 . . ?
H13E C135 H13F 109.5 . . ?
C135 C136 H13G 109.5 . . ?
C135 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
C135 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C19 C20 C21 121.7(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.0(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.5(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 117.6(5) . . ?
C23 C24 H24 121.2 . . ?
C19 C24 H24 121.2 . . ?
C36 C35 C34 113.4(5) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C33 C34 C35 114.2(4) . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
C35 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C132 C33A C34A 115.7(8) . . ?
C132 C33A H33K 108.4 . . ?
C34A C33A H33K 108.4 . . ?
C132 C33A H33L 108.4 . . ?
C34A C33A H33L 108.4 . . ?
H33K C33A H33L 107.4 . . ?
C33A C34A C35A 118.8(8) . . ?
C33A C34A H34K 107.6 . . ?
C35A C34A H34K 107.6 . . ?
C33A C34A H34L 107.6 . . ?
C35A C34A H34L 107.6 . . ?
H34K C34A H34L 107.0 . . ?
C36A C35A C34A 84.4(7) . . ?
C36A C35A H35K 114.6 . . ?
C34A C35A H35K 114.6 . . ?
C36A C35A H35L 114.6 . . ?
C34A C35A H35L 114.6 . . ?
H35K C35A H35L 111.7 . . ?
C35A C36A H36K 109.5 . . ?
C35A C36A H36L 109.5 . . ?
H36K C36A H36L 109.5 . . ?
C35A C36A H36M 109.5 . . ?
H36K C36A H36M 109.5 . . ?
H36L C36A H36M 109.5 . . ?
C19 C24A C23A 121.8(12) . . ?
C19 C24A H24A 119.1 . . ?
C23A C24A H24A 119.1 . . ?
C22A C23A C24A 117.8(11) . . ?
C22A C23A H23A 121.1 . . ?
C24A C23A H23A 121.1 . . ?
C23A C22A C21A 124.9(12) . . ?
C23A C22A H22A 117.6 . . ?
C21A C22A H22A 117.6 . . ?
C20A C21A C22A 118.0(11) . . ?
C20A C21A H21A 121.0 . . ?
C22A C21A H21A 121.0 . . ?
C21A C20A C19 117.5(9) . . ?
C21A C20A H20A 121.2 . . ?
C19 C20A H20A 121.2 . . ?
C34B C35B C36 110(2) . . ?
C34B C35B H35C 109.7 . . ?
C36 C35B H35C 109.7 . . ?
C34B C35B H35D 109.7 . . ?
C36 C35B H35D 109.7 . . ?
H35C C35B H35D 108.2 . . ?
C33 C34B C35B 128(3) . . ?
C33 C34B H34C 105.4 . . ?
C35B C34B H34C 105.4 . . ?
C33 C34B H34D 105.4 . . ?
C35B C34B H34D 105.4 . . ?
H34C C34B H34D 106.0 . . ?

_refine_diff_density_max         0.594
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.057

