# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2076439'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_vrf_PLAT602_shelxl              
;
PROBLEM: Solvent Accessible VOID(S) in Structure

RESPONSE: Potential residual electron density was not observed in the 
void probably due to the heavy disordering of the solvent molecules
including water molecules.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.37 H64.89 N O6.63'
_chemical_formula_weight         802.47

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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-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                   47.954(2)
_cell_length_b                   47.954(2)
_cell_length_c                   13.5821(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     27049(3)
_cell_formula_units_Z            18
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.81
_exptl_crystal_description       colorless

_exptl_crystal_colour            block

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_F_000             7797
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.058
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            89696
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.983
_diffrn_reflns_theta_max         24.820
_diffrn_reflns_theta_full        24.820
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10357
_reflns_number_gt                7019
_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 V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.1754P)²+69.3305P] 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         10357
_refine_ls_number_parameters     562
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1069
_refine_ls_wR_factor_ref         0.3237
_refine_ls_wR_factor_gt          0.2897
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_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
N1 N 0.74896(6) 0.66688(7) 0.29669(19) 0.0399(6) Uani 1 1 d . . . . .
H1 H 0.769512 0.681049 0.304393 0.048 Uiso 1 1 calc R U . . .
O1 O 0.76275(8) 0.80314(7) 0.3928(2) 0.0800(9) Uani 1 1 d . . . . .
O3 O 0.82277(6) 0.58781(7) 0.22494(19) 0.0562(7) Uani 1 1 d . . . . .
O4 O 0.85095(6) 0.61839(6) 0.09674(18) 0.0526(6) Uani 1 1 d . . . . .
C1 C 0.75185(11) 0.77001(9) 0.3766(3) 0.0584(10) Uani 1 1 d . . . . .
C2 C 0.72279(11) 0.75172(10) 0.3269(3) 0.0600(11) Uani 1 1 d . . . . .
C3 C 0.71386(9) 0.71976(9) 0.3056(2) 0.0507(9) Uani 1 1 d . . . . .
H3 H 0.694608 0.706887 0.269588 0.061 Uiso 1 1 calc R U . . .
C4 C 0.73225(8) 0.70623(8) 0.3354(2) 0.0416(8) Uani 1 1 d . . . . .
C5 C 0.75951(8) 0.72528(8) 0.3913(2) 0.0452(8) Uani 1 1 d . . . . .
H5 H 0.771595 0.715987 0.415742 0.054 Uiso 1 1 calc R U . . .
C6 C 0.76994(9) 0.75730(9) 0.4133(3) 0.0556(10) Uani 1 1 d . . . . .
C7A C 0.7054(2) 0.7685(2) 0.2929(6) 0.040(2) Uiso 0.468(16) 1 d . . P A 6
C8A C 0.7229(3) 0.7969(3) 0.2180(8) 0.073(3) Uiso 0.468(16) 1 d . . P A 6
H8A1 H 0.739791 0.815806 0.252140 0.109 Uiso 0.468(16) 1 calc R U P A 6
H8A2 H 0.707310 0.802086 0.189368 0.109 Uiso 0.468(16) 1 calc R U P A 6
H8A3 H 0.732597 0.790475 0.165477 0.109 Uiso 0.468(16) 1 calc R U P A 6
C9A C 0.6974(4) 0.7873(5) 0.3661(13) 0.107(5) Uiso 0.468(16) 1 d . . P A 6
H9A1 H 0.695766 0.804357 0.331653 0.160 Uiso 0.468(16) 1 calc R U P A 6
H9A2 H 0.714388 0.796847 0.415998 0.160 Uiso 0.468(16) 1 calc R U P A 6
H9A3 H 0.676793 0.772752 0.398127 0.160 Uiso 0.468(16) 1 calc R U P A 6
C10A C 0.6772(4) 0.7463(4) 0.2291(12) 0.097(5) Uiso 0.468(16) 1 d . . P A 6
H10A H 0.665921 0.757451 0.207208 0.145 Uiso 0.468(16) 1 calc R U P A 6
H10B H 0.684984 0.739782 0.171691 0.145 Uiso 0.468(16) 1 calc R U P A 6
H10C H 0.662413 0.727113 0.267064 0.145 Uiso 0.468(16) 1 calc R U P A 6
C7B C 0.6929(3) 0.7579(3) 0.3035(7) 0.061(3) Uiso 0.532(16) 1 d . . P A 7
C8B C 0.7057(4) 0.7810(4) 0.2164(10) 0.114(5) Uiso 0.532(16) 1 d . . P A 7
H8B1 H 0.695118 0.769462 0.155884 0.172 Uiso 0.532(16) 1 calc R U P A 7
H8B2 H 0.729025 0.789739 0.210628 0.172 Uiso 0.532(16) 1 calc R U P A 7
H8B3 H 0.701371 0.798703 0.226708 0.172 Uiso 0.532(16) 1 calc R U P A 7
C9B C 0.6903(2) 0.7752(2) 0.3924(7) 0.057(2) Uiso 0.532(16) 1 d . . P A 7
H9B1 H 0.711943 0.790907 0.415399 0.085 Uiso 0.532(16) 1 calc R U P A 7
H9B2 H 0.678779 0.759519 0.444848 0.085 Uiso 0.532(16) 1 calc R U P A 7
H9B3 H 0.678533 0.786281 0.375048 0.085 Uiso 0.532(16) 1 calc R U P A 7
C10B C 0.6649(3) 0.7334(3) 0.2718(8) 0.079(3) Uiso 0.532(16) 1 d . . P A 7
H10D H 0.650983 0.741569 0.248925 0.118 Uiso 0.532(16) 1 calc R U P A 7
H10E H 0.654336 0.718116 0.325773 0.118 Uiso 0.532(16) 1 calc R U P A 7
H10F H 0.669020 0.722487 0.217343 0.118 Uiso 0.532(16) 1 calc R U P A 7
C11 C 0.79976(11) 0.77634(11) 0.4808(4) 0.0763(13) Uani 1 1 d . . . . .
C12 C 0.81290(13) 0.75506(15) 0.5174(5) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.795919 0.736506 0.552685 0.161 Uiso 1 1 calc R U . . .
H12B H 0.831083 0.767491 0.561809 0.161 Uiso 1 1 calc R U . . .
H12C H 0.820128 0.747523 0.461095 0.161 Uiso 1 1 calc R U . . .
C13 C 0.82732(14) 0.80548(15) 0.4277(5) 0.123(3) Uani 1 1 d . . . . .
H13A H 0.846995 0.814063 0.467262 0.185 Uiso 1 1 calc R U . . .
H13B H 0.821473 0.822195 0.418764 0.185 Uiso 1 1 calc R U . . .
H13C H 0.831021 0.798722 0.363227 0.185 Uiso 1 1 calc R U . . .
C14 C 0.78925(14) 0.78793(14) 0.5728(4) 0.0934(16) Uani 1 1 d . . . . .
H14A H 0.772745 0.769236 0.608813 0.140 Uiso 1 1 calc R U . . .
H14B H 0.780446 0.801559 0.552040 0.140 Uiso 1 1 calc R U . . .
H14C H 0.807915 0.800324 0.615562 0.140 Uiso 1 1 calc R U . . .
O2A O 0.7950(2) 0.81686(16) 0.2568(5) 0.072(2) Uiso 0.495(12) 1 d . . P B 8
C15A C 0.7863(3) 0.8245(2) 0.3296(7) 0.064(3) Uiso 0.495(12) 1 d . . P B 8
C16A C 0.7966(3) 0.8579(3) 0.3605(9) 0.088(4) Uiso 0.495(12) 1 d . . P B 8
H16A H 0.809058 0.862816 0.421529 0.133 Uiso 0.495(12) 1 calc R U P B 8
H16B H 0.777552 0.860052 0.371534 0.133 Uiso 0.495(12) 1 calc R U P B 8
H16C H 0.809935 0.872902 0.308766 0.133 Uiso 0.495(12) 1 calc R U P B 8
O2B O 0.7368(4) 0.8009(4) 0.5297(13) 0.076(6) Uiso 0.185(7) 1 d . . P B 9
C15B C 0.7535(7) 0.8186(7) 0.468(2) 0.079(8) Uiso 0.185(7) 1 d . . P B 9
C16B C 0.7698(11) 0.8529(10) 0.453(3) 0.137(15) Uiso 0.185(7) 1 d . . P B 9
H16D H 0.781500 0.858239 0.390033 0.206 Uiso 0.185(7) 1 calc R U P B 9
H16E H 0.753952 0.860143 0.451058 0.206 Uiso 0.185(7) 1 calc R U P B 9
H16F H 0.785005 0.863722 0.506630 0.206 Uiso 0.185(7) 1 calc R U P B 9
O2C O 0.7780(4) 0.8120(3) 0.2321(10) 0.095(5) Uiso 0.323(13) 1 d . . P B 10
C15C C 0.7719(5) 0.8201(5) 0.3029(16) 0.088(6) Uiso 0.323(13) 1 d . . P B 10
C16C C 0.7770(7) 0.8542(6) 0.3334(19) 0.130(9) Uiso 0.323(13) 1 d . . P B 10
H16G H 0.790463 0.870290 0.284123 0.195 Uiso 0.323(13) 1 calc R U P B 10
H16H H 0.787569 0.860404 0.397775 0.195 Uiso 0.323(13) 1 calc R U P B 10
H16I H 0.756040 0.853155 0.337076 0.195 Uiso 0.323(13) 1 calc R U P B 10
C17 C 0.72440(7) 0.67371(8) 0.3074(2) 0.0399(8) Uani 1 1 d . . . . .
C18 C 0.69584(7) 0.64494(8) 0.2910(2) 0.0390(7) Uani 1 1 d . . . . .
C19 C 0.70400(7) 0.62056(8) 0.2703(2) 0.0406(8) Uani 1 1 d . . . . .
C20 C 0.73721(7) 0.63513(8) 0.2725(2) 0.0392(7) Uani 1 1 d . . . . .
C21 C 0.66211(7) 0.63841(8) 0.2989(2) 0.0383(7) Uani 1 1 d . . . . .
C22 C 0.64284(7) 0.61985(7) 0.3763(2) 0.0381(7) Uani 1 1 d . . . . .
H22 H 0.651391 0.611621 0.423835 0.046 Uiso 1 1 calc R U . . .
C23 C 0.61136(7) 0.61320(8) 0.3851(2) 0.0409(8) Uani 1 1 d . . . . .
H23 H 0.598460 0.600482 0.438451 0.049 Uiso 1 1 calc R U . . .
C24 C 0.59871(7) 0.62496(8) 0.3167(2) 0.0431(8) Uani 1 1 d . . . . .
H24 H 0.577116 0.620463 0.322838 0.052 Uiso 1 1 calc R U . . .
C25 C 0.61743(8) 0.64323(10) 0.2395(3) 0.0544(10) Uani 1 1 d . . . . .
H25 H 0.608680 0.651296 0.192040 0.065 Uiso 1 1 calc R U . . .
C26 C 0.64893(8) 0.64996(10) 0.2303(2) 0.0510(9) Uani 1 1 d . . . . .
H26 H 0.661639 0.662598 0.176502 0.061 Uiso 1 1 calc R U . . .
C27 C 0.68136(8) 0.58628(9) 0.2510(3) 0.0470(9) Uani 1 1 d . . . . .
C28 C 0.65799(8) 0.57705(10) 0.1778(3) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.656214 0.593074 0.141790 0.071 Uiso 1 1 calc R U . . .
C29 C 0.63755(10) 0.54520(13) 0.1573(4) 0.0819(15) Uani 1 1 d . . . . .
H29 H 0.621838 0.539282 0.106919 0.098 Uiso 1 1 calc R U . . .
C30 C 0.63968(12) 0.52174(13) 0.2094(5) 0.0911(18) Uani 1 1 d . . . . .
H30 H 0.625425 0.499687 0.194618 0.109 Uiso 1 1 calc R U . . .
C31 C 0.66247(12) 0.53000(11) 0.2832(4) 0.0816(15) Uani 1 1 d . . . . .
H31 H 0.664004 0.513783 0.318916 0.098 Uiso 1 1 calc R U . . .
C32 C 0.68306(9) 0.56243(10) 0.3042(3) 0.0631(11) Uani 1 1 d . . . . .
H32 H 0.698449 0.568314 0.355586 0.076 Uiso 1 1 calc R U . . .
C33 C 0.75944(7) 0.62294(8) 0.2554(2) 0.0397(7) Uani 1 1 d . . . . .
C34 C 0.75272(8) 0.59822(8) 0.1899(2) 0.0451(8) Uani 1 1 d . . . . .
H34 H 0.733319 0.589353 0.152998 0.054 Uiso 1 1 calc R U . . .
C35 C 0.77307(8) 0.58588(9) 0.1761(3) 0.0480(8) Uani 1 1 d . . . . .
C36 C 0.80204(8) 0.60078(9) 0.2302(3) 0.0458(8) Uani 1 1 d . . . . .
C37 C 0.81026(7) 0.62591(8) 0.2975(2) 0.0419(8) Uani 1 1 d . . . . .
C38 C 0.78812(7) 0.63644(8) 0.3082(2) 0.0405(8) Uani 1 1 d . . . . .
H38 H 0.792767 0.653423 0.353078 0.049 Uiso 1 1 calc R U . . .
C39 C 0.76234(10) 0.55738(11) 0.1042(4) 0.0674(11) Uani 1 1 d . . . . .
C40A C 0.7276(2) 0.5360(2) 0.1073(8) 0.057(2) Uiso 0.484(10) 1 d . . P C 1
H40A H 0.721445 0.518645 0.059126 0.085 Uiso 0.484(10) 1 calc R U P C 1
H40B H 0.716798 0.548149 0.091590 0.085 Uiso 0.484(10) 1 calc R U P C 1
H40C H 0.721272 0.526686 0.173404 0.085 Uiso 0.484(10) 1 calc R U P C 1
C41A C 0.7801(3) 0.5399(3) 0.1076(8) 0.086(4) Uiso 0.484(10) 1 d . . P C 1
H41A H 0.781894 0.534488 0.176078 0.128 Uiso 0.484(10) 1 calc R U P C 1
H41B H 0.801710 0.553422 0.080181 0.128 Uiso 0.484(10) 1 calc R U P C 1
H41C H 0.768641 0.520054 0.068929 0.128 Uiso 0.484(10) 1 calc R U P C 1
C42A C 0.7713(3) 0.5738(3) -0.0060(7) 0.078(3) Uiso 0.484(10) 1 d . . P C 1
H42A H 0.794504 0.588962 -0.009991 0.117 Uiso 0.484(10) 1 calc R U P C 1
H42B H 0.759539 0.585333 -0.017833 0.117 Uiso 0.484(10) 1 calc R U P C 1
H42C H 0.765195 0.556946 -0.055757 0.117 Uiso 0.484(10) 1 calc R U P C 1
C40B C 0.7276(2) 0.5444(3) 0.0644(9) 0.073(3) Uiso 0.516(10) 1 d . . P C 2
H40D H 0.727095 0.560864 0.022862 0.110 Uiso 0.516(10) 1 calc R U P C 2
H40E H 0.712762 0.539344 0.119785 0.110 Uiso 0.516(10) 1 calc R U P C 2
H40F H 0.721191 0.524942 0.025453 0.110 Uiso 0.516(10) 1 calc R U P C 2
C41B C 0.7595(4) 0.5270(4) 0.1721(12) 0.134(6) Uiso 0.516(10) 1 d . . P C 2
H41D H 0.747819 0.506876 0.135072 0.202 Uiso 0.516(10) 1 calc R U P C 2
H41E H 0.747929 0.525396 0.233219 0.202 Uiso 0.516(10) 1 calc R U P C 2
H41F H 0.781164 0.531049 0.187859 0.202 Uiso 0.516(10) 1 calc R U P C 2
C42B C 0.7844(3) 0.5617(3) 0.0254(9) 0.098(4) Uiso 0.516(10) 1 d . . P C 2
H42D H 0.790153 0.581602 -0.010271 0.148 Uiso 0.516(10) 1 calc R U P C 2
H42E H 0.774134 0.543366 -0.019987 0.148 Uiso 0.516(10) 1 calc R U P C 2
H42F H 0.803913 0.562962 0.052927 0.148 Uiso 0.516(10) 1 calc R U P C 2
C43 C 0.84105(9) 0.64234(10) 0.3610(3) 0.0541(10) Uani 1 1 d . . . . .
C44A C 0.8502(4) 0.6219(3) 0.4119(11) 0.058(4) Uiso 0.399(19) 1 d . . P D 3
H44A H 0.871162 0.635207 0.443783 0.087 Uiso 0.399(19) 1 calc R U P D 3
H44B H 0.851794 0.607280 0.364868 0.087 Uiso 0.399(19) 1 calc R U P D 3
H44C H 0.834024 0.609374 0.461966 0.087 Uiso 0.399(19) 1 calc R U P D 3
C45A C 0.8702(2) 0.6684(3) 0.2885(8) 0.044(3) Uiso 0.399(19) 1 d . . P D 3
H45A H 0.889155 0.682422 0.328363 0.066 Uiso 0.399(19) 1 calc R U P D 3
H45B H 0.862869 0.681566 0.253927 0.066 Uiso 0.399(19) 1 calc R U P D 3
H45C H 0.875753 0.656791 0.240403 0.066 Uiso 0.399(19) 1 calc R U P D 3
C46A C 0.8374(3) 0.6613(4) 0.4443(9) 0.051(4) Uiso 0.399(19) 1 d . . P D 3
H46A H 0.817736 0.647275 0.481546 0.077 Uiso 0.399(19) 1 calc R U P D 3
H46B H 0.835883 0.679457 0.417144 0.077 Uiso 0.399(19) 1 calc R U P D 3
H46C H 0.856055 0.669429 0.488102 0.077 Uiso 0.399(19) 1 calc R U P D 3
C44B C 0.8625(4) 0.6240(4) 0.3607(13) 0.061(5) Uiso 0.266(10) 1 d . . P D 4
H44D H 0.870618 0.624510 0.294047 0.092 Uiso 0.266(10) 1 calc R U P D 4
H44E H 0.848950 0.601596 0.381650 0.092 Uiso 0.266(10) 1 calc R U P D 4
H44F H 0.880716 0.635056 0.406087 0.092 Uiso 0.266(10) 1 calc R U P D 4
C45B C 0.8620(5) 0.6740(5) 0.3285(16) 0.078(6) Uiso 0.266(10) 1 d . . P D 4
H45D H 0.851712 0.687102 0.338062 0.117 Uiso 0.266(10) 1 calc R U P D 4
H45E H 0.866757 0.673740 0.258500 0.117 Uiso 0.266(10) 1 calc R U P D 4
H45F H 0.882040 0.683312 0.366449 0.117 Uiso 0.266(10) 1 calc R U P D 4
C46B C 0.8292(5) 0.6349(6) 0.4667(15) 0.091(7) Uiso 0.266(10) 1 d . . P D 4
H46D H 0.847483 0.646250 0.511648 0.137 Uiso 0.266(10) 1 calc R U P D 4
H46E H 0.818917 0.611678 0.478147 0.137 Uiso 0.266(10) 1 calc R U P D 4
H46F H 0.813578 0.642059 0.478391 0.137 Uiso 0.266(10) 1 calc R U P D 4
C44C C 0.8373(6) 0.6153(5) 0.4373(15) 0.085(5) Uiso 0.350(19) 1 d . . P D 5
H44G H 0.835660 0.596848 0.401124 0.128 Uiso 0.350(19) 1 calc R U P D 5
H44H H 0.817791 0.608299 0.476733 0.128 Uiso 0.350(19) 1 calc R U P D 5
H44I H 0.856112 0.624146 0.480744 0.128 Uiso 0.350(19) 1 calc R U P D 5
C45C C 0.8702(3) 0.6569(5) 0.3093(12) 0.066(4) Uiso 0.350(19) 1 d . . P D 5
H45G H 0.872946 0.640264 0.276090 0.100 Uiso 0.350(19) 1 calc R U P D 5
H45H H 0.888021 0.668759 0.355357 0.100 Uiso 0.350(19) 1 calc R U P D 5
H45I H 0.870001 0.671762 0.260235 0.100 Uiso 0.350(19) 1 calc R U P D 5
C46C C 0.8432(3) 0.6726(4) 0.4295(8) 0.036(3) Uiso 0.350(19) 1 d . . P D 5
H46G H 0.863341 0.682607 0.467259 0.054 Uiso 0.350(19) 1 calc R U P D 5
H46H H 0.824895 0.664113 0.474858 0.054 Uiso 0.350(19) 1 calc R U P D 5
H46I H 0.842732 0.688718 0.386308 0.054 Uiso 0.350(19) 1 calc R U P D 5
C47 C 0.84683(8) 0.59880(9) 0.1579(3) 0.0483(9) Uani 1 1 d . . . . .
C48 C 0.86674(11) 0.58337(13) 0.1728(3) 0.0737(13) Uani 1 1 d . . . . .
H48A H 0.885843 0.593864 0.130547 0.110 Uiso 1 1 calc R U . . .
H48B H 0.854082 0.560484 0.155732 0.110 Uiso 1 1 calc R U . . .
H48C H 0.873425 0.585588 0.241849 0.110 Uiso 1 1 calc R U . . .
C61 C 0.7890(3) 0.8721(3) 0.0864(11) 0.131(5) Uiso 0.553(9) 1 d D . P . .
H61A H 0.801182 0.861544 0.105253 0.197 Uiso 0.553(9) 1 calc R U P . .
H61B H 0.778507 0.863715 0.022783 0.197 Uiso 0.553(9) 1 calc R U P . .
H61C H 0.772632 0.867858 0.136517 0.197 Uiso 0.553(9) 1 calc R U P . .
C62 C 0.8097(5) 0.9049(4) 0.0790(16) 0.194(8) Uiso 0.553(9) 1 d D . P . .
H62A H 0.796256 0.914964 0.089718 0.233 Uiso 0.553(9) 1 calc R U P . .
H62B H 0.816521 0.908935 0.009189 0.233 Uiso 0.553(9) 1 calc R U P . .
C63 C 0.8400(7) 0.9247(7) 0.138(2) 0.291(15) Uiso 0.553(9) 1 d D . P . .
H63A H 0.854942 0.916917 0.121348 0.350 Uiso 0.553(9) 1 calc R U P . .
H63B H 0.834030 0.919103 0.208411 0.350 Uiso 0.553(9) 1 calc R U P . .
C64 C 0.8594(7) 0.9615(7) 0.133(2) 0.267(13) Uiso 0.553(9) 1 d D . P . .
H64A H 0.847040 0.968869 0.092684 0.320 Uiso 0.553(9) 1 calc R U P . .
H64B H 0.879676 0.967734 0.097459 0.320 Uiso 0.553(9) 1 calc R U P . .
C65 C 0.8680(11) 0.9802(10) 0.232(3) 0.39(2) Uiso 0.553(9) 1 d D . P . .
H65A H 0.853430 0.988239 0.251769 0.471 Uiso 0.553(9) 1 calc R U P . .
H65B H 0.872441 0.969474 0.287217 0.471 Uiso 0.553(9) 1 calc R U P . .
C66 C 0.8982(11) 1.0046(10) 0.173(4) 0.43(3) Uiso 0.553(9) 1 d D . P . .
H66A H 0.912111 1.022842 0.215769 0.640 Uiso 0.553(9) 1 calc R U P . .
H66B H 0.910008 0.994001 0.150846 0.640 Uiso 0.553(9) 1 calc R U P . .
H66C H 0.891469 1.012300 0.116276 0.640 Uiso 0.553(9) 1 calc R U P . .
O70 O 0.7172(3) 0.8692(3) 0.3662(11) 0.226(9) Uiso 0.63(2) 1 d . . . . .
O71 O 0.8807(6) 0.8717(6) 0.1804(19) 0.542(14) Uiso 1 1 d . . . . .
O72 O 0.8689(7) 0.9276(7) 0.497(3) 0.641(18) 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
N1 C20 1.373(4) . ?
N1 C17 1.379(4) . ?
N1 H1 0.8800 . ?
O1 C15A 1.380(10) . ?
O1 C15C 1.41(2) . ?
O1 C1 1.420(5) . ?
O1 C15B 1.45(3) . ?
O3 C47 1.353(4) . ?
O3 C36 1.414(4) . ?
O4 C47 1.194(4) . ?
C1 C6 1.379(6) . ?
C1 C2 1.395(6) . ?
C2 C3 1.400(5) . ?
C2 C7A 1.492(9) . ?
C2 C7B 1.636(10) . ?
C3 C4 1.391(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 C17 1.460(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 C11 1.553(6) . ?
C7A C10A 1.507(16) . ?
C7A C9A 1.515(17) . ?
C7A C8A 1.566(14) . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C7B C10B 1.338(14) . ?
C7B C9B 1.502(12) . ?
C7B C8B 1.524(17) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 C12 1.526(8) . ?
C11 C13 1.540(7) . ?
C11 C14 1.550(6) . ?
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 . ?
O2A C15A 1.199(10) . ?
C15A C16A 1.482(14) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O2B C15B 1.18(3) . ?
C15B C16B 1.44(5) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O2C C15C 1.13(2) . ?
C15C C16C 1.58(3) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
C17 C18 1.392(5) . ?
C18 C19 1.434(5) . ?
C18 C21 1.490(4) . ?
C19 C20 1.383(4) . ?
C19 C27 1.471(5) . ?
C20 C33 1.468(4) . ?
C21 C26 1.387(5) . ?
C21 C22 1.389(4) . ?
C22 C23 1.383(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.390(6) . ?
C27 C28 1.394(5) . ?
C28 C29 1.369(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.385(5) . ?
C33 C38 1.391(5) . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.410(5) . ?
C35 C39 1.543(5) . ?
C36 C37 1.403(5) . ?
C37 C38 1.392(5) . ?
C37 C43 1.543(5) . ?
C38 H38 0.9500 . ?
C39 C42B 1.447(12) . ?
C39 C40A 1.455(9) . ?
C39 C41A 1.465(11) . ?
C39 C40B 1.553(10) . ?
C39 C42A 1.646(11) . ?
C39 C41B 1.670(16) . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43 C45C 1.399(14) . ?
C43 C45B 1.409(19) . ?
C43 C44A 1.436(12) . ?
C43 C46A 1.517(11) . ?
C43 C46B 1.52(2) . ?
C43 C44C 1.599(19) . ?
C43 C45A 1.654(12) . ?
C43 C44B 1.655(17) . ?
C43 C46C 1.683(12) . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C45A H45A 0.9800 . ?
C45A H45B 0.9800 . ?
C45A H45C 0.9800 . ?
C46A H46A 0.9800 . ?
C46A H46B 0.9800 . ?
C46A H46C 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45B H45D 0.9800 . ?
C45B H45E 0.9800 . ?
C45B H45F 0.9800 . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C44C H44G 0.9800 . ?
C44C H44H 0.9800 . ?
C44C H44I 0.9800 . ?
C45C H45G 0.9800 . ?
C45C H45H 0.9800 . ?
C45C H45I 0.9800 . ?
C46C H46G 0.9800 . ?
C46C H46H 0.9800 . ?
C46C H46I 0.9800 . ?
C47 C48 1.485(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C61 C62 1.381(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.510(17) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.531(18) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.554(19) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.549(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 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
C20 N1 C17 111.3(3) . . ?
C20 N1 H1 124.4 . . ?
C17 N1 H1 124.4 . . ?
C15A O1 C1 116.1(5) . . ?
C15C O1 C1 110.3(8) . . ?
C1 O1 C15B 130.2(12) . . ?
C47 O3 C36 120.9(3) . . ?
C6 C1 C2 123.3(4) . . ?
C6 C1 O1 118.5(4) . . ?
C2 C1 O1 118.2(4) . . ?
C1 C2 C3 116.8(3) . . ?
C1 C2 C7A 117.6(5) . . ?
C3 C2 C7A 125.3(5) . . ?
C1 C2 C7B 132.1(5) . . ?
C3 C2 C7B 110.1(5) . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C17 120.1(3) . . ?
C3 C4 C17 122.5(3) . . ?
C4 C5 C6 123.0(3) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C1 C6 C5 116.9(4) . . ?
C1 C6 C11 123.4(4) . . ?
C5 C6 C11 119.6(4) . . ?
C2 C7A C10A 110.0(7) . . ?
C2 C7A C9A 119.6(9) . . ?
C10A C7A C9A 113.2(10) . . ?
C2 C7A C8A 117.9(7) . . ?
C10A C7A C8A 98.2(9) . . ?
C9A C7A C8A 95.4(10) . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C10B C7B C9B 114.9(9) . . ?
C10B C7B C8B 104.6(9) . . ?
C9B C7B C8B 109.9(9) . . ?
C10B C7B C2 119.0(8) . . ?
C9B C7B C2 105.4(6) . . ?
C8B C7B C2 102.1(8) . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C7B C9B H9B1 109.5 . . ?
C7B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C7B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12 C11 C13 107.8(5) . . ?
C12 C11 C14 107.1(5) . . ?
C13 C11 C14 109.7(4) . . ?
C12 C11 C6 111.5(4) . . ?
C13 C11 C6 112.2(5) . . ?
C14 C11 C6 108.5(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2A C15A O1 124.6(8) . . ?
O2A C15A C16A 125.8(9) . . ?
O1 C15A C16A 109.4(8) . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
O2B C15B C16B 135(3) . . ?
O2B C15B O1 114(2) . . ?
C16B C15B O1 111(3) . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
O2C C15C O1 126.7(17) . . ?
O2C C15C C16C 130.2(19) . . ?
O1 C15C C16C 102.3(15) . . ?
C15C C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
H16G C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
N1 C17 C18 106.4(3) . . ?
N1 C17 C4 119.1(3) . . ?
C18 C17 C4 134.5(3) . . ?
C17 C18 C19 107.8(3) . . ?
C17 C18 C21 128.6(3) . . ?
C19 C18 C21 123.5(3) . . ?
C20 C19 C18 107.4(3) . . ?
C20 C19 C27 126.0(3) . . ?
C18 C19 C27 126.6(3) . . ?
N1 C20 C19 107.2(3) . . ?
N1 C20 C33 120.1(3) . . ?
C19 C20 C33 132.6(3) . . ?
C26 C21 C22 118.3(3) . . ?
C26 C21 C18 122.1(3) . . ?
C22 C21 C18 119.6(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C32 C27 C28 118.6(4) . . ?
C32 C27 C19 120.8(3) . . ?
C28 C27 C19 120.6(3) . . ?
C29 C28 C27 120.8(5) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.2(5) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.0(5) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C38 118.8(3) . . ?
C34 C33 C20 122.5(3) . . ?
C38 C33 C20 118.6(3) . . ?
C35 C34 C33 122.8(3) . . ?
C35 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C34 C35 C36 116.0(3) . . ?
C34 C35 C39 118.1(3) . . ?
C36 C35 C39 125.9(3) . . ?
C37 C36 C35 123.9(3) . . ?
C37 C36 O3 117.0(3) . . ?
C35 C36 O3 118.8(3) . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C43 117.7(3) . . ?
C36 C37 C43 126.1(3) . . ?
C33 C38 C37 122.2(3) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40A C39 C41A 112.5(7) . . ?
C42B C39 C35 116.5(6) . . ?
C40A C39 C35 111.3(4) . . ?
C41A C39 C35 117.1(5) . . ?
C42B C39 C40B 111.1(7) . . ?
C35 C39 C40B 113.0(5) . . ?
C40A C39 C42A 107.3(6) . . ?
C41A C39 C42A 102.4(6) . . ?
C35 C39 C42A 105.0(5) . . ?
C42B C39 C41B 105.5(8) . . ?
C35 C39 C41B 105.6(6) . . ?
C40B C39 C41B 103.9(7) . . ?
C39 C40A H40A 109.5 . . ?
C39 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C39 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C39 C41A H41A 109.5 . . ?
C39 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C39 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C39 C42A H42A 109.5 . . ?
C39 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C39 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C39 C40B H40D 109.5 . . ?
C39 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C39 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C39 C41B H41D 109.5 . . ?
C39 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C39 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C39 C42B H42D 109.5 . . ?
C39 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C39 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C44A C43 C46A 102.5(8) . . ?
C45B C43 C46B 122.0(13) . . ?
C45C C43 C37 115.9(7) . . ?
C45B C43 C37 111.1(8) . . ?
C44A C43 C37 117.6(6) . . ?
C46A C43 C37 110.7(5) . . ?
C46B C43 C37 105.0(9) . . ?
C45C C43 C44C 114.1(10) . . ?
C37 C43 C44C 104.9(8) . . ?
C44A C43 C45A 111.8(8) . . ?
C46A C43 C45A 107.3(8) . . ?
C37 C43 C45A 106.5(4) . . ?
C45B C43 C44B 106.0(11) . . ?
C46B C43 C44B 97.9(11) . . ?
C37 C43 C44B 114.7(6) . . ?
C45C C43 C46C 103.4(8) . . ?
C37 C43 C46C 112.4(4) . . ?
C44C C43 C46C 105.9(8) . . ?
C43 C44A H44A 109.5 . . ?
C43 C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C43 C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C43 C45A H45A 109.5 . . ?
C43 C45A H45B 109.5 . . ?
H45A C45A H45B 109.5 . . ?
C43 C45A H45C 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
C43 C46A H46A 109.5 . . ?
C43 C46A H46B 109.5 . . ?
H46A C46A H46B 109.5 . . ?
C43 C46A H46C 109.5 . . ?
H46A C46A H46C 109.5 . . ?
H46B C46A H46C 109.5 . . ?
C43 C44B H44D 109.5 . . ?
C43 C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C43 C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C43 C45B H45D 109.5 . . ?
C43 C45B H45E 109.5 . . ?
H45D C45B H45E 109.5 . . ?
C43 C45B H45F 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
C43 C46B H46D 109.5 . . ?
C43 C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C43 C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C43 C44C H44G 109.5 . . ?
C43 C44C H44H 109.5 . . ?
H44G C44C H44H 109.5 . . ?
C43 C44C H44I 109.5 . . ?
H44G C44C H44I 109.5 . . ?
H44H C44C H44I 109.5 . . ?
C43 C45C H45G 109.5 . . ?
C43 C45C H45H 109.5 . . ?
H45G C45C H45H 109.5 . . ?
C43 C45C H45I 109.5 . . ?
H45G C45C H45I 109.5 . . ?
H45H C45C H45I 109.5 . . ?
C43 C46C H46G 109.5 . . ?
C43 C46C H46H 109.5 . . ?
H46G C46C H46H 109.5 . . ?
C43 C46C H46I 109.5 . . ?
H46G C46C H46I 109.5 . . ?
H46H C46C H46I 109.5 . . ?
O4 C47 O3 123.2(3) . . ?
O4 C47 C48 126.3(3) . . ?
O3 C47 C48 110.5(3) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 C63 127(2) . . ?
C61 C62 H62A 105.7 . . ?
C63 C62 H62A 105.7 . . ?
C61 C62 H62B 105.7 . . ?
C63 C62 H62B 105.7 . . ?
H62A C62 H62B 106.1 . . ?
C62 C63 C64 123(3) . . ?
C62 C63 H63A 106.7 . . ?
C64 C63 H63A 106.7 . . ?
C62 C63 H63B 106.7 . . ?
C64 C63 H63B 106.7 . . ?
H63A C63 H63B 106.6 . . ?
C63 C64 C65 117(3) . . ?
C63 C64 H64A 108.0 . . ?
C65 C64 H64A 108.0 . . ?
C63 C64 H64B 108.0 . . ?
C65 C64 H64B 108.0 . . ?
H64A C64 H64B 107.3 . . ?
C66 C65 C64 82(3) . . ?
C66 C65 H65A 114.9 . . ?
C64 C65 H65A 114.9 . . ?
C66 C65 H65B 114.9 . . ?
C64 C65 H65B 114.9 . . ?
H65A C65 H65B 112.0 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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
C15A O1 C1 C6 81.3(7) . . . . ?
C15C O1 C1 C6 112.9(11) . . . . ?
C15B O1 C1 C6 -97.3(15) . . . . ?
C15A O1 C1 C2 -100.7(7) . . . . ?
C15C O1 C1 C2 -69.0(11) . . . . ?
C15B O1 C1 C2 80.7(15) . . . . ?
C6 C1 C2 C3 -6.6(6) . . . . ?
O1 C1 C2 C3 175.4(3) . . . . ?
C6 C1 C2 C7A 178.8(5) . . . . ?
O1 C1 C2 C7A 0.8(6) . . . . ?
C6 C1 C2 C7B 160.8(6) . . . . ?
O1 C1 C2 C7B -17.1(8) . . . . ?
C1 C2 C3 C4 2.3(5) . . . . ?
C7A C2 C3 C4 176.5(5) . . . . ?
C7B C2 C3 C4 -167.8(5) . . . . ?
C2 C3 C4 C5 2.6(5) . . . . ?
C2 C3 C4 C17 -175.4(3) . . . . ?
C3 C4 C5 C6 -3.9(5) . . . . ?
C17 C4 C5 C6 174.2(3) . . . . ?
C2 C1 C6 C5 5.5(5) . . . . ?
O1 C1 C6 C5 -176.5(3) . . . . ?
C2 C1 C6 C11 -171.4(4) . . . . ?
O1 C1 C6 C11 6.6(5) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
C4 C5 C6 C11 177.0(3) . . . . ?
C1 C2 C7A C10A 172.2(8) . . . . ?
C3 C2 C7A C10A -1.9(10) . . . . ?
C1 C2 C7A C9A -54.2(11) . . . . ?
C3 C2 C7A C9A 131.7(9) . . . . ?
C1 C2 C7A C8A 60.9(8) . . . . ?
C3 C2 C7A C8A -113.2(8) . . . . ?
C1 C2 C7B C10B -166.3(7) . . . . ?
C3 C2 C7B C10B 1.8(10) . . . . ?
C1 C2 C7B C9B -35.5(10) . . . . ?
C3 C2 C7B C9B 132.6(6) . . . . ?
C1 C2 C7B C8B 79.2(9) . . . . ?
C3 C2 C7B C8B -112.7(8) . . . . ?
C1 C6 C11 C12 174.7(4) . . . . ?
C5 C6 C11 C12 -2.2(6) . . . . ?
C1 C6 C11 C13 -64.4(5) . . . . ?
C5 C6 C11 C13 118.8(5) . . . . ?
C1 C6 C11 C14 57.0(6) . . . . ?
C5 C6 C11 C14 -119.9(4) . . . . ?
C1 O1 C15A O2A 9.3(13) . . . . ?
C1 O1 C15A C16A -176.1(7) . . . . ?
C1 O1 C15B O2B 9(3) . . . . ?
C1 O1 C15B C16B -177(2) . . . . ?
C1 O1 C15C O2C -19(3) . . . . ?
C1 O1 C15C C16C 170.2(12) . . . . ?
C20 N1 C17 C18 1.1(3) . . . . ?
C20 N1 C17 C4 178.6(3) . . . . ?
C5 C4 C17 N1 -28.4(4) . . . . ?
C3 C4 C17 N1 149.5(3) . . . . ?
C5 C4 C17 C18 148.1(4) . . . . ?
C3 C4 C17 C18 -33.9(5) . . . . ?
N1 C17 C18 C19 0.1(3) . . . . ?
C4 C17 C18 C19 -176.8(3) . . . . ?
N1 C17 C18 C21 176.3(3) . . . . ?
C4 C17 C18 C21 -0.5(6) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C21 C18 C19 C20 -177.7(3) . . . . ?
C17 C18 C19 C27 178.4(3) . . . . ?
C21 C18 C19 C27 1.9(5) . . . . ?
C17 N1 C20 C19 -1.9(3) . . . . ?
C17 N1 C20 C33 178.6(3) . . . . ?
C18 C19 C20 N1 1.9(3) . . . . ?
C27 C19 C20 N1 -177.7(3) . . . . ?
C18 C19 C20 C33 -178.7(3) . . . . ?
C27 C19 C20 C33 1.7(6) . . . . ?
C17 C18 C21 C26 72.3(5) . . . . ?
C19 C18 C21 C26 -112.0(4) . . . . ?
C17 C18 C21 C22 -108.6(4) . . . . ?
C19 C18 C21 C22 67.2(4) . . . . ?
C26 C21 C22 C23 -0.3(5) . . . . ?
C18 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C21 -0.1(6) . . . . ?
C22 C21 C26 C25 0.4(5) . . . . ?
C18 C21 C26 C25 179.5(3) . . . . ?
C20 C19 C27 C32 52.4(5) . . . . ?
C18 C19 C27 C32 -127.1(4) . . . . ?
C20 C19 C27 C28 -126.8(4) . . . . ?
C18 C19 C27 C28 53.7(5) . . . . ?
C32 C27 C28 C29 -1.4(5) . . . . ?
C19 C27 C28 C29 177.8(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C28 C27 C32 C31 1.8(5) . . . . ?
C19 C27 C32 C31 -177.4(3) . . . . ?
C30 C31 C32 C27 -1.3(6) . . . . ?
N1 C20 C33 C34 -148.8(3) . . . . ?
C19 C20 C33 C34 31.8(5) . . . . ?
N1 C20 C33 C38 32.2(4) . . . . ?
C19 C20 C33 C38 -147.2(3) . . . . ?
C38 C33 C34 C35 1.3(5) . . . . ?
C20 C33 C34 C35 -177.7(3) . . . . ?
C33 C34 C35 C36 -2.3(5) . . . . ?
C33 C34 C35 C39 177.5(3) . . . . ?
C34 C35 C36 C37 2.2(5) . . . . ?
C39 C35 C36 C37 -177.5(3) . . . . ?
C34 C35 C36 O3 175.4(3) . . . . ?
C39 C35 C36 O3 -4.4(5) . . . . ?
C47 O3 C36 C37 -94.0(4) . . . . ?
C47 O3 C36 C35 92.4(4) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
O3 C36 C37 C38 -174.4(3) . . . . ?
C35 C36 C37 C43 178.0(3) . . . . ?
O3 C36 C37 C43 4.7(5) . . . . ?
C34 C33 C38 C37 -0.1(5) . . . . ?
C20 C33 C38 C37 179.0(3) . . . . ?
C36 C37 C38 C33 0.0(4) . . . . ?
C43 C37 C38 C33 -179.1(3) . . . . ?
C34 C35 C39 C42B 125.0(7) . . . . ?
C36 C35 C39 C42B -55.3(8) . . . . ?
C34 C35 C39 C40A -34.7(7) . . . . ?
C36 C35 C39 C40A 145.1(6) . . . . ?
C34 C35 C39 C41A -166.1(6) . . . . ?
C36 C35 C39 C41A 13.7(8) . . . . ?
C34 C35 C39 C40B -5.4(7) . . . . ?
C36 C35 C39 C40B 174.3(6) . . . . ?
C34 C35 C39 C42A 81.1(5) . . . . ?
C36 C35 C39 C42A -99.2(6) . . . . ?
C34 C35 C39 C41B -118.3(7) . . . . ?
C36 C35 C39 C41B 61.4(7) . . . . ?
C38 C37 C43 C45C -121.9(10) . . . . ?
C36 C37 C43 C45C 59.0(11) . . . . ?
C38 C37 C43 C45B -71.3(11) . . . . ?
C36 C37 C43 C45B 109.6(11) . . . . ?
C38 C37 C43 C44A 132.6(8) . . . . ?
C36 C37 C43 C44A -46.5(9) . . . . ?
C38 C37 C43 C46A 15.3(8) . . . . ?
C36 C37 C43 C46A -163.8(8) . . . . ?
C38 C37 C43 C46B 62.3(10) . . . . ?
C36 C37 C43 C46B -116.7(10) . . . . ?
C38 C37 C43 C44C 111.2(9) . . . . ?
C36 C37 C43 C44C -67.8(9) . . . . ?
C38 C37 C43 C45A -101.1(6) . . . . ?
C36 C37 C43 C45A 79.8(6) . . . . ?
C38 C37 C43 C44B 168.5(8) . . . . ?
C36 C37 C43 C44B -10.5(8) . . . . ?
C38 C37 C43 C46C -3.4(7) . . . . ?
C36 C37 C43 C46C 177.6(6) . . . . ?
C36 O3 C47 O4 -4.2(6) . . . . ?
C36 O3 C47 C48 175.2(4) . . . . ?
C61 C62 C63 C64 -173(2) . . . . ?
C62 C63 C64 C65 129(3) . . . . ?
C63 C64 C65 C66 149(3) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_210403_ss_10_2_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 2076443'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_vrf_PLAT601_mo_210403_ss_10_2_0m_a_sqd 
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 372 Ang**3

RESPONSE: Solvent molecule (acetone) was flattened using SQUEEZE (PLATON)
due to the complicated disordered structure.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 N O2, C12 H28 N, C3 H6 O'
_chemical_formula_sum            'C59 H84 N2 O3'
_chemical_formula_weight         869.28

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.902(3)
_cell_length_b                   13.335(3)
_cell_length_c                   18.233(4)
_cell_angle_alpha                80.776(7)
_cell_angle_beta                 82.656(9)
_cell_angle_gamma                70.927(8)
_cell_volume                     2690.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    5330
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.45
_exptl_crystal_description       block

_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            22449
_diffrn_reflns_av_unetI/netI     0.1440
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             9076
_reflns_number_gt                6041
_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.

# SQUEEZE RESULTS (Version = 201115)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.000       376        70 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           
The unit cell contains acetone molecule which have been treated as a 
diffuse contribution to the overall scattering without specific atom 
spositions by SQUEEZE/PLATON.
;

_computing_data_collection       
'Bruker Instrument Service V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.1303P)²+0.2233P] 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         9076
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2354
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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
C1 C 0.7431(3) 0.3294(2) 0.39610(17) 0.0197(7) Uani 1 1 d . . . . .
H1 H 0.7508 0.3674 0.3480 0.024 Uiso 1 1 calc R U . . .
C2 C 0.7328(3) 0.3805(2) 0.45609(17) 0.0214(7) Uani 1 1 d . . . . .
C3 C 0.7401(3) 0.4939(2) 0.44884(18) 0.0234(7) Uani 1 1 d . . . . .
C4 C 0.7544(4) 0.5412(2) 0.36800(19) 0.0321(8) Uani 1 1 d . . . . .
H4 H 0.8279 0.4967 0.3437 0.048 Uiso 1 1 calc R U . . .
H4A H 0.7585 0.6138 0.3659 0.048 Uiso 1 1 calc R U . . .
H4B H 0.6859 0.5436 0.3423 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6243(3) 0.5683(2) 0.4840(2) 0.0337(8) Uani 1 1 d . . . . .
H5 H 0.6316 0.6398 0.4818 0.051 Uiso 1 1 calc R U . . .
H5A H 0.6106 0.5396 0.5361 0.051 Uiso 1 1 calc R U . . .
H5B H 0.5569 0.5728 0.4564 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8486(3) 0.4918(2) 0.4868(2) 0.0285(8) Uani 1 1 d . . . . .
H6 H 0.9217 0.4519 0.4595 0.043 Uiso 1 1 calc R U . . .
H6A H 0.8446 0.4569 0.5382 0.043 Uiso 1 1 calc R U . . .
H6B H 0.8488 0.5651 0.4870 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7156(3) 0.3243(2) 0.53121(18) 0.0225(7) Uani 1 1 d . . . . .
C8 C 0.7111(3) 0.2141(2) 0.53717(18) 0.0221(7) Uani 1 1 d . . . . .
C9 C 0.6871(3) 0.1556(2) 0.61469(19) 0.0274(8) Uani 1 1 d . . . . .
C10 C 0.7769(4) 0.1500(3) 0.6683(2) 0.0400(9) Uani 1 1 d . . . . .
H10 H 0.8572 0.1115 0.6483 0.060 Uiso 1 1 calc R U . . .
H10A H 0.7582 0.1122 0.7166 0.060 Uiso 1 1 calc R U . . .
H10B H 0.7733 0.2226 0.6746 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5607(3) 0.2147(3) 0.6471(2) 0.0341(8) Uani 1 1 d . . . . .
H11 H 0.5534 0.2898 0.6482 0.051 Uiso 1 1 calc R U . . .
H11A H 0.5468 0.1811 0.6978 0.051 Uiso 1 1 calc R U . . .
H11B H 0.5016 0.2106 0.6158 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6889(5) 0.0412(3) 0.6092(2) 0.0458(11) Uani 1 1 d . . . . .
H12 H 0.6307 0.0437 0.5749 0.069 Uiso 1 1 calc R U . . .
H12A H 0.6684 0.0074 0.6586 0.069 Uiso 1 1 calc R U . . .
H12B H 0.7688 -0.0004 0.5905 0.069 Uiso 1 1 calc R U . . .
C13 C 0.7264(3) 0.1678(2) 0.47361(18) 0.0229(7) Uani 1 1 d . . . . .
H13 H 0.7260 0.0960 0.4780 0.027 Uiso 1 1 calc R U . . .
C14 C 0.7430(3) 0.2217(2) 0.40097(17) 0.0198(7) Uani 1 1 d . . . . .
C15 C 0.7512(3) 0.1771(2) 0.33428(18) 0.0229(7) Uani 1 1 d . . . . .
C16 C 0.7705(3) 0.0639(2) 0.32556(17) 0.0197(7) Uani 1 1 d . . . . .
C17 C 0.8121(3) -0.0301(2) 0.38134(17) 0.0210(7) Uani 1 1 d . . . . .
C18 C 0.9111(3) -0.0454(2) 0.41996(19) 0.0284(8) Uani 1 1 d . . . . .
H18 H 0.9501 0.0078 0.4114 0.034 Uiso 1 1 calc R U . . .
C19 C 0.9549(3) -0.1356(3) 0.4706(2) 0.0356(9) Uani 1 1 d . . . . .
H19 H 1.0227 -0.1437 0.4962 0.043 Uiso 1 1 calc R U . . .
C20 C 0.8987(4) -0.2135(3) 0.4834(2) 0.0366(9) Uani 1 1 d . . . . .
H20 H 0.9283 -0.2760 0.5174 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8005(4) -0.1998(3) 0.4468(2) 0.0359(9) Uani 1 1 d . . . . .
H21 H 0.7613 -0.2528 0.4566 0.043 Uiso 1 1 calc R U . . .
C22 C 0.7566(3) -0.1105(2) 0.39567(18) 0.0277(8) Uani 1 1 d . . . . .
H22 H 0.6891 -0.1036 0.3703 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7617(3) 0.0618(2) 0.25320(18) 0.0224(7) Uani 1 1 d . . . . .
C24 C 0.7858(3) -0.0368(2) 0.21692(17) 0.0248(7) Uani 1 1 d . . . . .
C25 C 0.6963(4) -0.0841(3) 0.2160(2) 0.0372(9) Uani 1 1 d . . . . .
H25 H 0.6183 -0.0523 0.2376 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7217(4) -0.1770(3) 0.1835(2) 0.0485(11) Uani 1 1 d . . . . .
H26 H 0.6613 -0.2092 0.1837 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8356(5) -0.2235(3) 0.1504(2) 0.0527(12) Uani 1 1 d . . . . .
H27 H 0.8527 -0.2868 0.1277 0.063 Uiso 1 1 calc R U . . .
C28 C 0.9221(4) -0.1774(3) 0.1510(2) 0.0472(11) Uani 1 1 d . . . . .
H28 H 0.9998 -0.2091 0.1286 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8982(4) -0.0850(3) 0.1837(2) 0.0373(9) Uani 1 1 d . . . . .
H29 H 0.9597 -0.0541 0.1834 0.045 Uiso 1 1 calc R U . . .
C30 C 0.7416(3) 0.1732(2) 0.21637(18) 0.0230(7) Uani 1 1 d . . . . .
C31 C 0.7319(3) 0.2122(2) 0.13987(18) 0.0236(7) Uani 1 1 d . . . . .
C32 C 0.7124(3) 0.1520(3) 0.08773(19) 0.0274(8) Uani 1 1 d . . . . .
H32 H 0.7090 0.0818 0.1047 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6984(3) 0.1907(3) 0.01446(19) 0.0291(8) Uani 1 1 d . . . . .
C34 C 0.6752(4) 0.1237(3) -0.0401(2) 0.0384(9) Uani 1 1 d . . . . .
C35 C 0.6824(5) 0.0103(3) -0.0031(2) 0.0478(11) Uani 1 1 d . . . . .
H35 H 0.6195 0.0140 0.0376 0.072 Uiso 1 1 calc R U . . .
H35A H 0.7605 -0.0246 0.0168 0.072 Uiso 1 1 calc R U . . .
H35B H 0.6720 -0.0311 -0.0401 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7733(5) 0.1112(4) -0.1052(2) 0.0569(13) Uani 1 1 d . . . . .
H36 H 0.7629 0.0641 -0.1381 0.085 Uiso 1 1 calc R U . . .
H36A H 0.8518 0.0800 -0.0854 0.085 Uiso 1 1 calc R U . . .
H36B H 0.7676 0.1815 -0.1334 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5517(5) 0.1757(3) -0.0681(3) 0.0554(12) Uani 1 1 d . . . . .
H37 H 0.5464 0.2466 -0.0952 0.083 Uiso 1 1 calc R U . . .
H37A H 0.4913 0.1830 -0.0257 0.083 Uiso 1 1 calc R U . . .
H37B H 0.5378 0.1311 -0.1016 0.083 Uiso 1 1 calc R U . . .
C38 C 0.7030(3) 0.3001(3) -0.01283(18) 0.0293(8) Uani 1 1 d . . . . .
C39 C 0.7356(3) 0.3574(3) 0.03944(18) 0.0264(7) Uani 1 1 d . . . . .
C40 C 0.7601(4) 0.4631(3) 0.00946(19) 0.0338(9) Uani 1 1 d . . . . .
C41 C 0.8080(4) 0.5061(3) 0.0683(2) 0.0392(9) Uani 1 1 d . . . . .
H41 H 0.7462 0.5253 0.1092 0.059 Uiso 1 1 calc R U . . .
H41A H 0.8299 0.5695 0.0453 0.059 Uiso 1 1 calc R U . . .
H41B H 0.8785 0.4508 0.0878 0.059 Uiso 1 1 calc R U . . .
C42 C 0.6464(4) 0.5487(3) -0.0157(2) 0.0410(10) Uani 1 1 d . . . . .
H42 H 0.5855 0.5594 0.0264 0.061 Uiso 1 1 calc R U . . .
H42A H 0.6173 0.5257 -0.0560 0.061 Uiso 1 1 calc R U . . .
H42B H 0.6634 0.6160 -0.0336 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8577(4) 0.4440(3) -0.0557(2) 0.0429(10) Uani 1 1 d . . . . .
H43 H 0.8755 0.5108 -0.0742 0.064 Uiso 1 1 calc R U . . .
H43A H 0.8297 0.4199 -0.0959 0.064 Uiso 1 1 calc R U . . .
H43B H 0.9301 0.3892 -0.0383 0.064 Uiso 1 1 calc R U . . .
C44 C 0.7439(3) 0.3149(2) 0.11196(18) 0.0245(7) Uani 1 1 d . . . . .
H44 H 0.7583 0.3554 0.1460 0.029 Uiso 1 1 calc R U . . .
N1 N 0.7365(2) 0.23822(19) 0.26765(14) 0.0216(6) Uani 1 1 d . . . . .
O1 O 0.7033(2) 0.36854(17) 0.58797(12) 0.0295(6) Uani 1 1 d . . . . .
O2 O 0.6805(3) 0.3414(2) -0.07781(13) 0.0405(7) Uani 1 1 d . . . . .
N2 N 0.6413(2) 0.6208(2) 0.72532(15) 0.0276(7) Uani 1 1 d . . . . .
C46 C 0.6230(3) 0.7793(3) 0.6214(2) 0.0360(9) Uani 1 1 d . . . . .
H46 H 0.6401 0.8219 0.6558 0.043 Uiso 1 1 calc R U . . .
H46A H 0.6993 0.7417 0.5946 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5775(4) 0.7659(3) 0.8126(2) 0.0378(9) Uani 1 1 d . . . . .
H49 H 0.5301 0.7311 0.8505 0.045 Uiso 1 1 calc R U . . .
H49A H 0.5242 0.8111 0.7744 0.045 Uiso 1 1 calc R U . . .
C50 C 0.6276(4) 0.8354(3) 0.8493(2) 0.0489(11) Uani 1 1 d . . . . .
H50 H 0.6856 0.7898 0.8840 0.073 Uiso 1 1 calc R U . . .
H50A H 0.5624 0.8851 0.8767 0.073 Uiso 1 1 calc R U . . .
H50B H 0.6668 0.8760 0.8109 0.073 Uiso 1 1 calc R U . . .
C52 C 0.8334(3) 0.4593(3) 0.7392(2) 0.0389(9) Uani 1 1 d . . . . .
H52 H 0.7881 0.4152 0.7704 0.047 Uiso 1 1 calc R U . . .
H52A H 0.8663 0.4925 0.7726 0.047 Uiso 1 1 calc R U . . .
C53 C 0.9351(4) 0.3888(3) 0.6916(2) 0.0429(10) Uani 1 1 d . . . . .
H53 H 0.9028 0.3496 0.6631 0.064 Uiso 1 1 calc R U . . .
H53A H 0.9933 0.3379 0.7241 0.064 Uiso 1 1 calc R U . . .
H53B H 0.9742 0.4339 0.6572 0.064 Uiso 1 1 calc R U . . .
C56 C 0.4537(4) 0.4306(3) 0.7834(2) 0.0463(10) Uani 1 1 d . . . . .
H56 H 0.4895 0.4041 0.8311 0.069 Uiso 1 1 calc R U . . .
H56A H 0.4456 0.3707 0.7619 0.069 Uiso 1 1 calc R U . . .
H56B H 0.3749 0.4830 0.7914 0.069 Uiso 1 1 calc R U . . .
C45 C 0.5679(3) 0.6977(3) 0.66577(19) 0.0280(8) Uani 1 1 d . . . . .
H45 H 0.4899 0.7369 0.6899 0.034 Uiso 1 1 calc R U . . .
H45A H 0.5524 0.6555 0.6305 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5389(3) 0.8531(3) 0.5657(2) 0.0351(8) Uani 1 1 d . . . . .
H47 H 0.5155 0.8104 0.5350 0.053 Uiso 1 1 calc R U . . .
H47A H 0.5790 0.8996 0.5337 0.053 Uiso 1 1 calc R U . . .
H47B H 0.4677 0.8971 0.5924 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6790(3) 0.6808(3) 0.77638(19) 0.0313(8) Uani 1 1 d . . . . .
H48 H 0.7355 0.7156 0.7474 0.038 Uiso 1 1 calc R U . . .
H48A H 0.7224 0.6285 0.8163 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7515(3) 0.5454(3) 0.68803(19) 0.0297(8) Uani 1 1 d . . . . .
H51 H 0.7248 0.5101 0.6529 0.036 Uiso 1 1 calc R U . . .
H51A H 0.7986 0.5890 0.6582 0.036 Uiso 1 1 calc R U . . .
C54 C 0.5650(3) 0.5573(3) 0.77125(19) 0.0303(8) Uani 1 1 d . . . . .
H54 H 0.6084 0.5152 0.8146 0.036 Uiso 1 1 calc R U . . .
H54A H 0.4906 0.6086 0.7908 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5318(4) 0.4823(3) 0.7310(2) 0.0366(9) Uani 1 1 d . . . . .
H55 H 0.4889 0.5224 0.6870 0.044 Uiso 1 1 calc R U . . .
H55A H 0.6046 0.4271 0.7137 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.351(4) . ?
C1 C14 1.424(4) . ?
C1 H1 0.9500 . ?
C2 C7 1.476(4) . ?
C2 C3 1.528(4) . ?
C3 C4 1.519(5) . ?
C3 C6 1.531(5) . ?
C3 C5 1.543(4) . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O1 1.241(4) . ?
C7 C8 1.475(4) . ?
C8 C13 1.363(4) . ?
C8 C9 1.542(4) . ?
C9 C10 1.514(5) . ?
C9 C12 1.538(4) . ?
C9 C11 1.543(5) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.425(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(4) . ?
C15 N1 1.347(4) . ?
C15 C16 1.482(4) . ?
C16 C23 1.342(5) . ?
C16 C17 1.472(4) . ?
C17 C18 1.390(5) . ?
C17 C22 1.409(4) . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.367(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C30 1.485(4) . ?
C23 C24 1.494(4) . ?
C24 C29 1.387(5) . ?
C24 C25 1.407(5) . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.362(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N1 1.356(4) . ?
C30 C31 1.414(5) . ?
C31 C32 1.423(5) . ?
C31 C44 1.429(4) . ?
C32 C33 1.363(5) . ?
C32 H32 0.9500 . ?
C33 C38 1.480(5) . ?
C33 C34 1.543(5) . ?
C34 C37 1.522(6) . ?
C34 C35 1.533(5) . ?
C34 C36 1.544(6) . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 O2 1.247(4) . ?
C38 C39 1.472(5) . ?
C39 C44 1.355(5) . ?
C39 C40 1.532(4) . ?
C40 C42 1.525(6) . ?
C40 C41 1.540(5) . ?
C40 C43 1.542(5) . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 H43 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44 0.9500 . ?
N2 C48 1.513(4) . ?
N2 C45 1.515(4) . ?
N2 C51 1.524(4) . ?
N2 C54 1.524(4) . ?
C46 C47 1.516(5) . ?
C46 C45 1.522(5) . ?
C46 H46 0.9900 . ?
C46 H46A 0.9900 . ?
C49 C48 1.524(5) . ?
C49 C50 1.525(5) . ?
C49 H49 0.9900 . ?
C49 H49A 0.9900 . ?
C50 H50 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C52 C51 1.516(5) . ?
C52 C53 1.534(5) . ?
C52 H52 0.9900 . ?
C52 H52A 0.9900 . ?
C53 H53 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C56 C55 1.493(5) . ?
C56 H56 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C45 H45 0.9900 . ?
C45 H45A 0.9900 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48 0.9900 . ?
C48 H48A 0.9900 . ?
C51 H51 0.9900 . ?
C51 H51A 0.9900 . ?
C54 C55 1.504(5) . ?
C54 H54 0.9900 . ?
C54 H54A 0.9900 . ?
C55 H55 0.9900 . ?
C55 H55A 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
C2 C1 C14 123.7(3) . . ?
C2 C1 H1 118.2 . . ?
C14 C1 H1 118.2 . . ?
C1 C2 C7 119.0(3) . . ?
C1 C2 C3 122.2(3) . . ?
C7 C2 C3 118.8(3) . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 C6 107.7(3) . . ?
C2 C3 C6 109.2(3) . . ?
C4 C3 C5 106.8(3) . . ?
C2 C3 C5 110.0(3) . . ?
C6 C3 C5 110.9(3) . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C6 H6 109.5 . . ?
C3 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C7 C8 120.5(3) . . ?
O1 C7 C2 121.4(3) . . ?
C8 C7 C2 118.0(3) . . ?
C13 C8 C7 118.8(3) . . ?
C13 C8 C9 122.1(3) . . ?
C7 C8 C9 119.1(3) . . ?
C10 C9 C12 108.6(3) . . ?
C10 C9 C8 112.3(3) . . ?
C12 C9 C8 111.1(3) . . ?
C10 C9 C11 109.2(3) . . ?
C12 C9 C11 106.5(3) . . ?
C8 C9 C11 108.9(3) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C11 H11 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C12 H12 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C13 C14 123.3(3) . . ?
C8 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C15 C14 C1 118.9(3) . . ?
C15 C14 C13 123.9(3) . . ?
C1 C14 C13 117.1(3) . . ?
N1 C15 C14 121.7(3) . . ?
N1 C15 C16 110.2(3) . . ?
C14 C15 C16 128.0(3) . . ?
C23 C16 C17 125.8(3) . . ?
C23 C16 C15 106.4(3) . . ?
C17 C16 C15 127.0(3) . . ?
C18 C17 C22 117.2(3) . . ?
C18 C17 C16 121.3(3) . . ?
C22 C17 C16 121.5(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C16 C23 C30 106.3(3) . . ?
C16 C23 C24 125.5(3) . . ?
C30 C23 C24 127.7(3) . . ?
C29 C24 C25 118.1(3) . . ?
C29 C24 C23 120.6(3) . . ?
C25 C24 C23 121.4(3) . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C28 C29 C24 121.1(4) . . ?
C28 C29 H29 119.5 . . ?
C24 C29 H29 119.5 . . ?
N1 C30 C31 121.8(3) . . ?
N1 C30 C23 109.8(3) . . ?
C31 C30 C23 128.4(3) . . ?
C30 C31 C32 122.6(3) . . ?
C30 C31 C44 120.0(3) . . ?
C32 C31 C44 117.4(3) . . ?
C33 C32 C31 122.8(3) . . ?
C33 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C32 C33 C38 119.2(3) . . ?
C32 C33 C34 121.3(3) . . ?
C38 C33 C34 119.4(3) . . ?
C37 C34 C35 107.7(3) . . ?
C37 C34 C33 110.7(3) . . ?
C35 C34 C33 111.8(3) . . ?
C37 C34 C36 111.3(4) . . ?
C35 C34 C36 106.5(3) . . ?
C33 C34 C36 108.9(3) . . ?
C34 C35 H35 109.5 . . ?
C34 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C36 H36 109.5 . . ?
C34 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C37 H37 109.5 . . ?
C34 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C38 C39 121.6(3) . . ?
O2 C38 C33 120.9(3) . . ?
C39 C38 C33 117.5(3) . . ?
C44 C39 C38 119.1(3) . . ?
C44 C39 C40 122.4(3) . . ?
C38 C39 C40 118.5(3) . . ?
C42 C40 C39 110.6(3) . . ?
C42 C40 C41 107.7(3) . . ?
C39 C40 C41 112.3(3) . . ?
C42 C40 C43 110.8(3) . . ?
C39 C40 C43 109.0(3) . . ?
C41 C40 C43 106.3(3) . . ?
C40 C41 H41 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C42 H42 109.5 . . ?
C40 C42 H42A 109.5 . . ?
H42 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C43 H43 109.5 . . ?
C40 C43 H43A 109.5 . . ?
H43 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C44 C31 123.4(3) . . ?
C39 C44 H44 118.3 . . ?
C31 C44 H44 118.3 . . ?
C15 N1 C30 107.3(2) . . ?
C48 N2 C45 110.7(2) . . ?
C48 N2 C51 109.6(3) . . ?
C45 N2 C51 109.1(2) . . ?
C48 N2 C54 108.9(2) . . ?
C45 N2 C54 108.4(3) . . ?
C51 N2 C54 110.1(2) . . ?
C47 C46 C45 110.4(3) . . ?
C47 C46 H46 109.6 . . ?
C45 C46 H46 109.6 . . ?
C47 C46 H46A 109.6 . . ?
C45 C46 H46A 109.6 . . ?
H46 C46 H46A 108.1 . . ?
C48 C49 C50 110.0(3) . . ?
C48 C49 H49 109.7 . . ?
C50 C49 H49 109.7 . . ?
C48 C49 H49A 109.7 . . ?
C50 C49 H49A 109.7 . . ?
H49 C49 H49A 108.2 . . ?
C49 C50 H50 109.5 . . ?
C49 C50 H50A 109.5 . . ?
H50 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C52 C53 108.9(3) . . ?
C51 C52 H52 109.9 . . ?
C53 C52 H52 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
H52 C52 H52A 108.3 . . ?
C52 C53 H53 109.5 . . ?
C52 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C56 H56 109.5 . . ?
C55 C56 H56A 109.5 . . ?
H56 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N2 C45 C46 116.0(3) . . ?
N2 C45 H45 108.3 . . ?
C46 C45 H45 108.3 . . ?
N2 C45 H45A 108.3 . . ?
C46 C45 H45A 108.3 . . ?
H45 C45 H45A 107.4 . . ?
C46 C47 H47 109.5 . . ?
C46 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N2 C48 C49 115.1(3) . . ?
N2 C48 H48 108.5 . . ?
C49 C48 H48 108.5 . . ?
N2 C48 H48A 108.5 . . ?
C49 C48 H48A 108.5 . . ?
H48 C48 H48A 107.5 . . ?
C52 C51 N2 116.5(3) . . ?
C52 C51 H51 108.2 . . ?
N2 C51 H51 108.2 . . ?
C52 C51 H51A 108.2 . . ?
N2 C51 H51A 108.2 . . ?
H51 C51 H51A 107.3 . . ?
C55 C54 N2 116.0(3) . . ?
C55 C54 H54 108.3 . . ?
N2 C54 H54 108.3 . . ?
C55 C54 H54A 108.3 . . ?
N2 C54 H54A 108.3 . . ?
H54 C54 H54A 107.4 . . ?
C56 C55 C54 108.6(3) . . ?
C56 C55 H55 110.0 . . ?
C54 C55 H55 110.0 . . ?
C56 C55 H55A 110.0 . . ?
C54 C55 H55A 110.0 . . ?
H55 C55 H55A 108.3 . . ?

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
C14 C1 C2 C7 -2.5(5) . . . . ?
C14 C1 C2 C3 176.6(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C7 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C3 C6 -116.8(3) . . . . ?
C7 C2 C3 C6 62.3(4) . . . . ?
C1 C2 C3 C5 121.2(3) . . . . ?
C7 C2 C3 C5 -59.6(4) . . . . ?
C1 C2 C7 O1 -178.5(3) . . . . ?
C3 C2 C7 O1 2.3(5) . . . . ?
C1 C2 C7 C8 0.3(4) . . . . ?
C3 C2 C7 C8 -178.8(3) . . . . ?
O1 C7 C8 C13 -179.3(3) . . . . ?
C2 C7 C8 C13 1.9(5) . . . . ?
O1 C7 C8 C9 1.8(5) . . . . ?
C2 C7 C8 C9 -177.0(3) . . . . ?
C13 C8 C9 C10 124.4(3) . . . . ?
C7 C8 C9 C10 -56.8(4) . . . . ?
C13 C8 C9 C12 2.5(5) . . . . ?
C7 C8 C9 C12 -178.6(3) . . . . ?
C13 C8 C9 C11 -114.5(3) . . . . ?
C7 C8 C9 C11 64.4(4) . . . . ?
C7 C8 C13 C14 -2.0(5) . . . . ?
C9 C8 C13 C14 176.9(3) . . . . ?
C2 C1 C14 C15 178.4(3) . . . . ?
C2 C1 C14 C13 2.5(5) . . . . ?
C8 C13 C14 C15 -175.7(3) . . . . ?
C8 C13 C14 C1 -0.1(5) . . . . ?
C1 C14 C15 N1 -12.8(5) . . . . ?
C13 C14 C15 N1 162.8(3) . . . . ?
C1 C14 C15 C16 170.1(3) . . . . ?
C13 C14 C15 C16 -14.3(5) . . . . ?
N1 C15 C16 C23 -2.5(4) . . . . ?
C14 C15 C16 C23 174.9(3) . . . . ?
N1 C15 C16 C17 167.6(3) . . . . ?
C14 C15 C16 C17 -15.0(5) . . . . ?
C23 C16 C17 C18 120.3(4) . . . . ?
C15 C16 C17 C18 -48.0(4) . . . . ?
C23 C16 C17 C22 -57.1(4) . . . . ?
C15 C16 C17 C22 134.7(3) . . . . ?
C22 C17 C18 C19 0.1(5) . . . . ?
C16 C17 C18 C19 -177.3(3) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C17 -1.2(5) . . . . ?
C18 C17 C22 C21 0.4(4) . . . . ?
C16 C17 C22 C21 177.9(3) . . . . ?
C17 C16 C23 C30 -168.1(3) . . . . ?
C15 C16 C23 C30 2.2(3) . . . . ?
C17 C16 C23 C24 3.9(5) . . . . ?
C15 C16 C23 C24 174.1(3) . . . . ?
C16 C23 C24 C29 -92.6(4) . . . . ?
C30 C23 C24 C29 77.6(5) . . . . ?
C16 C23 C24 C25 86.8(5) . . . . ?
C30 C23 C24 C25 -103.0(4) . . . . ?
C29 C24 C25 C26 0.9(6) . . . . ?
C23 C24 C25 C26 -178.5(3) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 0.6(7) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C24 0.1(7) . . . . ?
C25 C24 C29 C28 -0.5(6) . . . . ?
C23 C24 C29 C28 178.9(4) . . . . ?
C16 C23 C30 N1 -1.3(4) . . . . ?
C24 C23 C30 N1 -173.0(3) . . . . ?
C16 C23 C30 C31 176.8(3) . . . . ?
C24 C23 C30 C31 5.2(5) . . . . ?
N1 C30 C31 C32 -166.7(3) . . . . ?
C23 C30 C31 C32 15.3(5) . . . . ?
N1 C30 C31 C44 14.4(5) . . . . ?
C23 C30 C31 C44 -163.5(3) . . . . ?
C30 C31 C32 C33 177.4(3) . . . . ?
C44 C31 C32 C33 -3.7(5) . . . . ?
C31 C32 C33 C38 -0.2(5) . . . . ?
C31 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C37 114.7(4) . . . . ?
C38 C33 C34 C37 -64.0(4) . . . . ?
C32 C33 C34 C35 -5.4(5) . . . . ?
C38 C33 C34 C35 175.9(3) . . . . ?
C32 C33 C34 C36 -122.8(4) . . . . ?
C38 C33 C34 C36 58.5(5) . . . . ?
C32 C33 C38 O2 -173.8(3) . . . . ?
C34 C33 C38 O2 4.9(5) . . . . ?
C32 C33 C38 C39 6.4(5) . . . . ?
C34 C33 C38 C39 -174.8(3) . . . . ?
O2 C38 C39 C44 171.4(3) . . . . ?
C33 C38 C39 C44 -8.8(5) . . . . ?
O2 C38 C39 C40 -9.2(5) . . . . ?
C33 C38 C39 C40 170.6(3) . . . . ?
C44 C39 C40 C42 -113.8(4) . . . . ?
C38 C39 C40 C42 66.7(4) . . . . ?
C44 C39 C40 C41 6.6(5) . . . . ?
C38 C39 C40 C41 -172.9(3) . . . . ?
C44 C39 C40 C43 124.1(4) . . . . ?
C38 C39 C40 C43 -55.3(4) . . . . ?
C38 C39 C44 C31 5.2(5) . . . . ?
C40 C39 C44 C31 -174.2(3) . . . . ?
C30 C31 C44 C39 -180.0(3) . . . . ?
C32 C31 C44 C39 1.1(5) . . . . ?
C14 C15 N1 C30 -175.9(3) . . . . ?
C16 C15 N1 C30 1.6(3) . . . . ?
C31 C30 N1 C15 -178.6(3) . . . . ?
C23 C30 N1 C15 -0.2(3) . . . . ?
C48 N2 C45 C46 52.1(4) . . . . ?
C51 N2 C45 C46 -68.6(3) . . . . ?
C54 N2 C45 C46 171.5(3) . . . . ?
C47 C46 C45 N2 -178.2(3) . . . . ?
C45 N2 C48 C49 54.8(4) . . . . ?
C51 N2 C48 C49 175.3(3) . . . . ?
C54 N2 C48 C49 -64.3(4) . . . . ?
C50 C49 C48 N2 -168.5(3) . . . . ?
C53 C52 C51 N2 177.4(3) . . . . ?
C48 N2 C51 C52 61.1(4) . . . . ?
C45 N2 C51 C52 -177.5(3) . . . . ?
C54 N2 C51 C52 -58.7(4) . . . . ?
C48 N2 C54 C55 -172.9(3) . . . . ?
C45 N2 C54 C55 66.5(4) . . . . ?
C51 N2 C54 C55 -52.8(4) . . . . ?
N2 C54 C55 C56 -177.8(3) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_210201_ss_3_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076440'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H43 N O2, 1.5(C6 H14), H2 O'
_chemical_formula_sum            'C41 H66 N O3'
_chemical_formula_weight         620.94

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.569(3)
_cell_length_b                   10.997(2)
_cell_length_c                   28.205(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.296(6)
_cell_angle_gamma                90
_cell_volume                     4112.2(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    5468
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.00
_exptl_crystal_description       plate

_exptl_crystal_colour            blue

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.061
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            30242
_diffrn_reflns_av_unetI/netI     0.1048
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.994
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_full        25.096
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7239
_reflns_number_gt                4949
_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 V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.0609P)²+9.8235P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7239
_refine_ls_number_parameters     417
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1653
_refine_ls_R_factor_gt           0.1186
_refine_ls_wR_factor_ref         0.2646
_refine_ls_wR_factor_gt          0.2448
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.005
_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
C1 C 0.3867(3) 0.3734(4) 0.29915(14) 0.0227(9) Uani 1 1 d . . . . .
H1 H 0.4201 0.4085 0.2761 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3158(3) 0.2869(4) 0.28385(15) 0.0253(10) Uani 1 1 d . . . . .
C3 C 0.2913(4) 0.2401(5) 0.23138(15) 0.0335(11) Uani 1 1 d . . . . .
C4 C 0.1789(4) 0.2689(6) 0.20804(17) 0.0475(15) Uani 1 1 d . . . . .
H4 H 0.1350 0.2277 0.2264 0.071 Uiso 1 1 calc R U . . .
H4A H 0.1634 0.2401 0.1744 0.071 Uiso 1 1 calc R U . . .
H4B H 0.1678 0.3568 0.2087 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3561(4) 0.3032(5) 0.20056(16) 0.0452(14) Uani 1 1 d . . . . .
H5 H 0.3427 0.3908 0.1997 0.068 Uiso 1 1 calc R U . . .
H5A H 0.3397 0.2706 0.1675 0.068 Uiso 1 1 calc R U . . .
H5B H 0.4276 0.2886 0.2147 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3103(4) 0.1031(5) 0.22996(19) 0.0470(14) Uani 1 1 d . . . . .
H6 H 0.3817 0.0863 0.2433 0.070 Uiso 1 1 calc R U . . .
H6A H 0.2922 0.0744 0.1963 0.070 Uiso 1 1 calc R U . . .
H6B H 0.2690 0.0608 0.2494 0.070 Uiso 1 1 calc R U . . .
C7 C 0.2608(3) 0.2353(4) 0.31947(15) 0.0250(10) Uani 1 1 d . . . . .
C8 C 0.2885(3) 0.2769(4) 0.37007(15) 0.0245(10) Uani 1 1 d . . . . .
C9 C 0.2328(4) 0.2257(5) 0.40770(17) 0.0382(13) Uani 1 1 d . . . . .
C10 C 0.1201(4) 0.2571(6) 0.3933(2) 0.0528(16) Uani 1 1 d . . . . .
H10 H 0.0859 0.2282 0.4185 0.079 Uiso 1 1 calc R U . . .
H10A H 0.0904 0.2177 0.3624 0.079 Uiso 1 1 calc R U . . .
H10B H 0.1120 0.3454 0.3898 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2460(4) 0.0865(5) 0.41081(19) 0.0478(15) Uani 1 1 d . . . . .
H11 H 0.3180 0.0666 0.4193 0.072 Uiso 1 1 calc R U . . .
H11A H 0.2157 0.0501 0.3794 0.072 Uiso 1 1 calc R U . . .
H11B H 0.2126 0.0544 0.4358 0.072 Uiso 1 1 calc R U . . .
C12 C 0.2739(4) 0.2775(6) 0.45801(17) 0.0531(17) Uani 1 1 d . . . . .
H12 H 0.2350 0.2452 0.4808 0.080 Uiso 1 1 calc R U . . .
H12A H 0.2684 0.3663 0.4569 0.080 Uiso 1 1 calc R U . . .
H12B H 0.3449 0.2543 0.4688 0.080 Uiso 1 1 calc R U . . .
C13 C 0.3607(3) 0.3611(4) 0.38242(14) 0.0237(10) Uani 1 1 d . . . . .
H13 H 0.3781 0.3872 0.4152 0.028 Uiso 1 1 calc R U . . .
C14 C 0.4133(3) 0.4140(4) 0.34797(14) 0.0205(9) Uani 1 1 d . . . . .
C15 C 0.4861(3) 0.5020(4) 0.36461(14) 0.0213(9) Uani 1 1 d . . . . .
C16 C 0.5272(3) 0.5374(4) 0.41373(14) 0.0270(10) Uani 1 1 d . . . . .
H16 H 0.5069 0.5065 0.4416 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5988(3) 0.6209(4) 0.41396(15) 0.0300(11) Uani 1 1 d . . . . .
H17 H 0.6384 0.6579 0.4421 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6065(3) 0.6458(4) 0.36507(14) 0.0212(9) Uani 1 1 d . . . . .
C19 C 0.6697(3) 0.7296(4) 0.34871(14) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.6601(3) 0.7602(4) 0.29899(14) 0.0228(9) Uani 1 1 d . . . . .
H20 H 0.6084 0.7227 0.2755 0.027 Uiso 1 1 calc R U . . .
C21 C 0.7224(3) 0.8410(4) 0.28400(15) 0.0294(11) Uani 1 1 d . . . . .
C22 C 0.7098(4) 0.8790(5) 0.23088(16) 0.0424(14) Uani 1 1 d . . . . .
C23 C 0.6163(5) 0.8160(6) 0.19931(17) 0.0534(16) Uani 1 1 d . . . . .
H23 H 0.5553 0.8436 0.2095 0.080 Uiso 1 1 calc R U . . .
H23A H 0.6228 0.7277 0.2034 0.080 Uiso 1 1 calc R U . . .
H23B H 0.6116 0.8370 0.1651 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8019(5) 0.8414(6) 0.21111(18) 0.0614(19) Uani 1 1 d . . . . .
H24 H 0.7926 0.8670 0.1772 0.092 Uiso 1 1 calc R U . . .
H24A H 0.8097 0.7528 0.2132 0.092 Uiso 1 1 calc R U . . .
H24B H 0.8624 0.8803 0.2303 0.092 Uiso 1 1 calc R U . . .
C25 C 0.6918(5) 1.0153(6) 0.2256(2) 0.0613(18) Uani 1 1 d . . . . .
H25 H 0.6303 1.0364 0.2368 0.092 Uiso 1 1 calc R U . . .
H25A H 0.6841 1.0385 0.1915 0.092 Uiso 1 1 calc R U . . .
H25B H 0.7493 1.0587 0.2453 0.092 Uiso 1 1 calc R U . . .
C26 C 0.8063(3) 0.8960(4) 0.32037(16) 0.0315(11) Uani 1 1 d . . . . .
C27 C 0.8146(3) 0.8646(4) 0.37177(15) 0.0289(11) Uani 1 1 d . . . . .
C28 C 0.8982(4) 0.9248(5) 0.41032(16) 0.0417(14) Uani 1 1 d . . . . .
C29 C 1.0009(4) 0.8837(7) 0.4018(2) 0.067(2) Uani 1 1 d . . . . .
H29 H 1.0091 0.9125 0.3699 0.101 Uiso 1 1 calc R U . . .
H29A H 1.0047 0.7948 0.4028 0.101 Uiso 1 1 calc R U . . .
H29B H 1.0547 0.9177 0.4271 0.101 Uiso 1 1 calc R U . . .
C30 C 0.8895(5) 1.0622(5) 0.40782(19) 0.0543(16) Uani 1 1 d . . . . .
H30 H 0.9019 1.0907 0.3767 0.081 Uiso 1 1 calc R U . . .
H30A H 0.9394 1.0982 0.4344 0.081 Uiso 1 1 calc R U . . .
H30B H 0.8216 1.0865 0.4108 0.081 Uiso 1 1 calc R U . . .
C31 C 0.8900(4) 0.8851(6) 0.46083(17) 0.0590(19) Uani 1 1 d . . . . .
H31 H 0.9427 0.9252 0.4849 0.088 Uiso 1 1 calc R U . . .
H31A H 0.8985 0.7967 0.4637 0.088 Uiso 1 1 calc R U . . .
H31B H 0.8236 0.9076 0.4665 0.088 Uiso 1 1 calc R U . . .
C32 C 0.7472(3) 0.7864(4) 0.38370(15) 0.0237(10) Uani 1 1 d . . . . .
H32 H 0.7517 0.7683 0.4170 0.028 Uiso 1 1 calc R U . . .
N1 N 0.5369(2) 0.5717(3) 0.33669(11) 0.0177(7) Uani 1 1 d . . . . .
H1A H 0.5259 0.5688 0.3048 0.021 Uiso 1 1 calc R U . . .
O1 O 0.1936(2) 0.1583(3) 0.30670(11) 0.0392(9) Uani 1 1 d . . . . .
O2 O 0.8673(3) 0.9654(4) 0.30777(11) 0.0509(11) Uani 1 1 d . . . . .
O3 O 1.0063(3) 1.0694(3) 0.26382(11) 0.0240(7) Uani 1 1 d . . . . .
H3A H 1.048(4) 1.099(5) 0.2785(18) 0.028(16) Uiso 1 1 d . . . . .
C33 C 0.5205(7) 1.0330(9) 0.3543(3) 0.105(3) Uani 1 1 d . . . . .
H33 H 0.4505 1.0603 0.3507 0.158 Uiso 1 1 calc R U . . .
H33A H 0.5214 0.9505 0.3413 0.158 Uiso 1 1 calc R U . . .
H33B H 0.5565 1.0881 0.3366 0.158 Uiso 1 1 calc R U . . .
C34 C 0.5709(5) 1.0332(8) 0.4068(3) 0.086(2) Uani 1 1 d . . . . .
H34 H 0.5384 0.9696 0.4231 0.103 Uiso 1 1 calc R U . . .
H34A H 0.6419 1.0080 0.4093 0.103 Uiso 1 1 calc R U . . .
C35 C 0.5716(5) 1.1457(7) 0.4346(2) 0.072(2) Uani 1 1 d . . . . .
H35 H 0.5006 1.1669 0.4342 0.086 Uiso 1 1 calc R U . . .
H35A H 0.5987 1.2107 0.4166 0.086 Uiso 1 1 calc R U . . .
C36 C 0.6277(6) 1.1514(8) 0.4857(2) 0.084(2) Uani 1 1 d . . . . .
H36 H 0.6039 1.0834 0.5033 0.100 Uiso 1 1 calc R U . . .
H36A H 0.6997 1.1358 0.4860 0.100 Uiso 1 1 calc R U . . .
C37 C 0.6223(6) 1.2624(8) 0.5134(2) 0.086(2) Uani 1 1 d . . . . .
H37 H 0.5510 1.2749 0.5154 0.103 Uiso 1 1 calc R U . . .
H37A H 0.6417 1.3314 0.4948 0.103 Uiso 1 1 calc R U . . .
C38 C 0.6846(7) 1.2682(9) 0.5633(3) 0.108(3) Uani 1 1 d . . . . .
H38 H 0.6562 1.2139 0.5844 0.162 Uiso 1 1 calc R U . . .
H38A H 0.6852 1.3518 0.5754 0.162 Uiso 1 1 calc R U . . .
H38B H 0.7537 1.2429 0.5630 0.162 Uiso 1 1 calc R U . . .
C39 C 0.6831(11) 0.9139(17) 0.0724(5) 0.248(6) Uani 1 1 d D . . . .
H39 H 0.6829 0.9790 0.0961 0.372 Uiso 1 1 calc R U . . .
H39A H 0.7528 0.8938 0.0711 0.372 Uiso 1 1 calc R U . . .
H39B H 0.6498 0.8417 0.0821 0.372 Uiso 1 1 calc R U . . .
C40 C 0.6276(9) 0.9554(17) 0.0233(5) 0.248(6) Uani 1 1 d D . . . .
H40 H 0.6315 0.8915 -0.0009 0.298 Uiso 1 1 calc R U . . .
H40A H 0.6602 1.0296 0.0140 0.298 Uiso 1 1 calc R U . . .
C41 C 0.5191(10) 0.9820(18) 0.0231(6) 0.248(6) Uani 1 1 d D . . . .
H41 H 0.4841 0.9085 0.0313 0.298 Uiso 1 1 calc R U . . .
H41A H 0.5130 1.0474 0.0464 0.298 Uiso 1 1 calc R U . . .
H3 H 0.967(4) 1.024(6) 0.281(2) 0.058(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
C1 C2 1.357(6) . ?
C1 C14 1.419(6) . ?
C1 H1 0.9500 . ?
C2 C7 1.485(6) . ?
C2 C3 1.535(6) . ?
C3 C5 1.529(6) . ?
C3 C6 1.530(7) . ?
C3 C4 1.559(7) . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 O1 1.240(5) . ?
C7 C8 1.469(6) . ?
C8 C13 1.339(6) . ?
C8 C9 1.535(6) . ?
C9 C12 1.520(7) . ?
C9 C10 1.536(7) . ?
C9 C11 1.541(8) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.444(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(6) . ?
C15 N1 1.383(5) . ?
C15 C16 1.433(6) . ?
C16 C17 1.336(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(6) . ?
C17 H17 0.9500 . ?
C18 N1 1.369(5) . ?
C18 C19 1.403(6) . ?
C19 C20 1.421(6) . ?
C19 C32 1.424(6) . ?
C20 C21 1.355(6) . ?
C20 H20 0.9500 . ?
C21 C26 1.489(6) . ?
C21 C22 1.530(6) . ?
C22 C25 1.521(8) . ?
C22 C24 1.529(8) . ?
C22 C23 1.550(7) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 O2 1.233(5) . ?
C26 C27 1.471(6) . ?
C27 C32 1.349(6) . ?
C27 C28 1.544(6) . ?
C28 C30 1.516(8) . ?
C28 C31 1.517(7) . ?
C28 C29 1.532(8) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32 0.9500 . ?
N1 H1A 0.8800 . ?
O3 H3A 0.70(5) . ?
O3 H3 0.94(6) . ?
C33 C34 1.493(10) . ?
C33 H33 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.463(10) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 C36 1.481(9) . ?
C35 H35 0.9900 . ?
C35 H35A 0.9900 . ?
C36 C37 1.460(10) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.480(9) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.4994(11) . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.4999(11) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 C41 1.35(3) 3_675 ?
C41 H41 0.9900 . ?
C41 H41A 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
C2 C1 C14 123.1(4) . . ?
C2 C1 H1 118.5 . . ?
C14 C1 H1 118.5 . . ?
C1 C2 C7 118.5(4) . . ?
C1 C2 C3 122.4(4) . . ?
C7 C2 C3 119.1(4) . . ?
C5 C3 C6 108.2(4) . . ?
C5 C3 C2 111.3(4) . . ?
C6 C3 C2 110.7(4) . . ?
C5 C3 C4 107.3(4) . . ?
C6 C3 C4 110.1(4) . . ?
C2 C3 C4 109.3(4) . . ?
C3 C4 H4 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C5 H5 109.5 . . ?
C3 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C6 H6 109.5 . . ?
C3 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C7 C8 121.0(4) . . ?
O1 C7 C2 120.5(4) . . ?
C8 C7 C2 118.5(4) . . ?
C13 C8 C7 119.3(4) . . ?
C13 C8 C9 121.0(4) . . ?
C7 C8 C9 119.7(4) . . ?
C12 C9 C8 111.8(4) . . ?
C12 C9 C10 108.0(5) . . ?
C8 C9 C10 110.1(4) . . ?
C12 C9 C11 107.7(4) . . ?
C8 C9 C11 109.6(4) . . ?
C10 C9 C11 109.6(4) . . ?
C9 C10 H10 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C11 H11 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C12 H12 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C13 C14 122.8(4) . . ?
C8 C13 H13 118.6 . . ?
C14 C13 H13 118.6 . . ?
C15 C14 C1 124.2(4) . . ?
C15 C14 C13 118.1(4) . . ?
C1 C14 C13 117.8(4) . . ?
N1 C15 C14 126.7(4) . . ?
N1 C15 C16 105.2(3) . . ?
C14 C15 C16 128.1(4) . . ?
C17 C16 C15 108.9(4) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
C16 C17 C18 109.2(4) . . ?
C16 C17 H17 125.4 . . ?
C18 C17 H17 125.4 . . ?
N1 C18 C19 126.4(4) . . ?
N1 C18 C17 105.5(3) . . ?
C19 C18 C17 128.1(4) . . ?
C18 C19 C20 123.1(4) . . ?
C18 C19 C32 118.2(4) . . ?
C20 C19 C32 118.7(4) . . ?
C21 C20 C19 122.1(4) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C26 119.2(4) . . ?
C20 C21 C22 122.5(4) . . ?
C26 C21 C22 118.3(4) . . ?
C25 C22 C24 111.0(5) . . ?
C25 C22 C21 110.3(4) . . ?
C24 C22 C21 110.7(5) . . ?
C25 C22 C23 106.8(5) . . ?
C24 C22 C23 107.6(4) . . ?
C21 C22 C23 110.4(4) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C25 H25 109.5 . . ?
C22 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C26 C27 120.9(4) . . ?
O2 C26 C21 121.0(4) . . ?
C27 C26 C21 118.1(4) . . ?
C32 C27 C26 118.8(4) . . ?
C32 C27 C28 122.2(4) . . ?
C26 C27 C28 118.9(4) . . ?
C30 C28 C31 108.1(5) . . ?
C30 C28 C29 110.6(5) . . ?
C31 C28 C29 108.3(5) . . ?
C30 C28 C27 110.9(4) . . ?
C31 C28 C27 110.4(4) . . ?
C29 C28 C27 108.6(4) . . ?
C28 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C30 H30 109.5 . . ?
C28 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C31 H31 109.5 . . ?
C28 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C32 C19 123.1(4) . . ?
C27 C32 H32 118.4 . . ?
C19 C32 H32 118.4 . . ?
C18 N1 C15 111.2(3) . . ?
C18 N1 H1A 124.4 . . ?
C15 N1 H1A 124.4 . . ?
H3A O3 H3 114(5) . . ?
C34 C33 H33 109.5 . . ?
C34 C33 H33A 109.5 . . ?
H33 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C35 C34 C33 118.7(7) . . ?
C35 C34 H34 107.6 . . ?
C33 C34 H34 107.6 . . ?
C35 C34 H34A 107.6 . . ?
C33 C34 H34A 107.6 . . ?
H34 C34 H34A 107.1 . . ?
C34 C35 C36 119.9(6) . . ?
C34 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C34 C35 H35A 107.3 . . ?
C36 C35 H35A 107.3 . . ?
H35 C35 H35A 106.9 . . ?
C37 C36 C35 118.8(6) . . ?
C37 C36 H36 107.6 . . ?
C35 C36 H36 107.6 . . ?
C37 C36 H36A 107.6 . . ?
C35 C36 H36A 107.6 . . ?
H36 C36 H36A 107.0 . . ?
C36 C37 C38 117.5(7) . . ?
C36 C37 H37 107.9 . . ?
C38 C37 H37 107.9 . . ?
C36 C37 H37A 107.9 . . ?
C38 C37 H37A 107.9 . . ?
H37 C37 H37A 107.2 . . ?
C37 C38 H38 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C39 H39 109.5 . . ?
C40 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C39 C40 C41 111.3(13) . . ?
C39 C40 H40 109.4 . . ?
C41 C40 H40 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
H40 C40 H40A 108.0 . . ?
C41 C41 C40 103.7(14) 3_675 . ?
C41 C41 H41 111.0 3_675 . ?
C40 C41 H41 111.0 . . ?
C41 C41 H41A 111.0 3_675 . ?
C40 C41 H41A 111.0 . . ?
H41 C41 H41A 109.0 . . ?

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
C14 C1 C2 C7 2.2(7) . . . . ?
C14 C1 C2 C3 -177.2(4) . . . . ?
C1 C2 C3 C5 -0.1(7) . . . . ?
C7 C2 C3 C5 -179.5(4) . . . . ?
C1 C2 C3 C6 120.2(5) . . . . ?
C7 C2 C3 C6 -59.2(6) . . . . ?
C1 C2 C3 C4 -118.4(5) . . . . ?
C7 C2 C3 C4 62.2(5) . . . . ?
C1 C2 C7 O1 178.2(4) . . . . ?
C3 C2 C7 O1 -2.4(7) . . . . ?
C1 C2 C7 C8 -2.3(6) . . . . ?
C3 C2 C7 C8 177.1(4) . . . . ?
O1 C7 C8 C13 -179.3(4) . . . . ?
C2 C7 C8 C13 1.1(6) . . . . ?
O1 C7 C8 C9 -0.7(7) . . . . ?
C2 C7 C8 C9 179.8(4) . . . . ?
C13 C8 C9 C12 -2.8(7) . . . . ?
C7 C8 C9 C12 178.6(5) . . . . ?
C13 C8 C9 C10 117.3(5) . . . . ?
C7 C8 C9 C10 -61.3(6) . . . . ?
C13 C8 C9 C11 -122.1(5) . . . . ?
C7 C8 C9 C11 59.3(5) . . . . ?
C7 C8 C13 C14 0.1(7) . . . . ?
C9 C8 C13 C14 -178.5(4) . . . . ?
C2 C1 C14 C15 179.7(4) . . . . ?
C2 C1 C14 C13 -0.9(6) . . . . ?
C8 C13 C14 C15 179.1(4) . . . . ?
C8 C13 C14 C1 -0.3(6) . . . . ?
C1 C14 C15 N1 6.5(7) . . . . ?
C13 C14 C15 N1 -172.9(4) . . . . ?
C1 C14 C15 C16 -171.2(4) . . . . ?
C13 C14 C15 C16 9.4(7) . . . . ?
N1 C15 C16 C17 -1.1(5) . . . . ?
C14 C15 C16 C17 176.9(5) . . . . ?
C15 C16 C17 C18 1.2(6) . . . . ?
C16 C17 C18 N1 -0.7(5) . . . . ?
C16 C17 C18 C19 178.1(4) . . . . ?
N1 C18 C19 C20 8.6(7) . . . . ?
C17 C18 C19 C20 -170.0(4) . . . . ?
N1 C18 C19 C32 -171.3(4) . . . . ?
C17 C18 C19 C32 10.2(7) . . . . ?
C18 C19 C20 C21 -179.7(4) . . . . ?
C32 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C26 2.6(7) . . . . ?
C19 C20 C21 C22 -177.1(4) . . . . ?
C20 C21 C22 C25 119.8(5) . . . . ?
C26 C21 C22 C25 -60.0(6) . . . . ?
C20 C21 C22 C24 -117.0(5) . . . . ?
C26 C21 C22 C24 63.2(6) . . . . ?
C20 C21 C22 C23 2.0(7) . . . . ?
C26 C21 C22 C23 -177.7(5) . . . . ?
C20 C21 C26 O2 176.5(5) . . . . ?
C22 C21 C26 O2 -3.7(7) . . . . ?
C20 C21 C26 C27 -3.2(7) . . . . ?
C22 C21 C26 C27 176.6(4) . . . . ?
O2 C26 C27 C32 -178.7(5) . . . . ?
C21 C26 C27 C32 1.0(7) . . . . ?
O2 C26 C27 C28 2.9(7) . . . . ?
C21 C26 C27 C28 -177.4(4) . . . . ?
C32 C27 C28 C30 -121.0(5) . . . . ?
C26 C27 C28 C30 57.3(6) . . . . ?
C32 C27 C28 C31 -1.2(7) . . . . ?
C26 C27 C28 C31 177.1(5) . . . . ?
C32 C27 C28 C29 117.4(5) . . . . ?
C26 C27 C28 C29 -64.4(6) . . . . ?
C26 C27 C32 C19 1.9(7) . . . . ?
C28 C27 C32 C19 -179.8(5) . . . . ?
C18 C19 C32 C27 177.3(4) . . . . ?
C20 C19 C32 C27 -2.6(7) . . . . ?
C19 C18 N1 C15 -178.8(4) . . . . ?
C17 C18 N1 C15 0.0(5) . . . . ?
C14 C15 N1 C18 -177.4(4) . . . . ?
C16 C15 N1 C18 0.7(5) . . . . ?
C33 C34 C35 C36 -175.3(8) . . . . ?
C34 C35 C36 C37 -176.4(8) . . . . ?
C35 C36 C37 C38 -176.0(8) . . . . ?
C39 C40 C41 C41 180(2) . . . 3_675 ?

_refine_diff_density_max         0.709
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_210201_ss_4_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076441'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H51 N O2, H2 O'
_chemical_formula_sum            'C44 H53 N O3'
_chemical_formula_weight         643.87

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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.767(2)
_cell_length_b                   9.1739(16)
_cell_length_c                   29.862(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.477(6)
_cell_angle_gamma                90
_cell_volume                     3768.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      31.54
_exptl_crystal_description       prism

_exptl_crystal_colour            purple

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            37105
_diffrn_reflns_av_unetI/netI     0.1526
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         31.771
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12194
_reflns_number_gt                7536
_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 V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.1457P)²+1.0344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12194
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.1054
_refine_ls_wR_factor_ref         0.2961
_refine_ls_wR_factor_gt          0.2580
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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
O001 O 0.99233(13) 1.3130(2) 0.22340(6) 0.0312(4) Uani 1 1 d . . . . .
H53 H 1.058(5) 1.331(7) 0.240(2) 0.12(2) Uiso 1 1 d . . . . .
H1 H 0.945(3) 1.282(4) 0.2439(13) 0.048(10) Uiso 1 1 d . . . . .
O002 O 0.85177(13) 1.2319(2) 0.28063(7) 0.0339(4) Uani 1 1 d . . . . .
N003 N 0.59641(12) 0.7372(2) 0.36200(6) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.5540 0.7803 0.3435 0.023 Uiso 1 1 calc R U . . .
O004 O 0.23975(14) 0.2967(2) 0.37084(9) 0.0487(6) Uani 1 1 d . . . . .
C005 C 0.82662(15) 0.9543(2) 0.36266(7) 0.0194(4) Uani 1 1 d . . . . .
H3 H 0.8645 0.8989 0.3838 0.023 Uiso 1 1 calc R U . . .
C006 C 0.73145(14) 0.6902(2) 0.40588(7) 0.0182(4) Uani 1 1 d . . . . .
C007 C 0.72568(14) 0.9178(2) 0.35528(7) 0.0178(4) Uani 1 1 d . . . . .
C008 C 0.66780(14) 1.0123(2) 0.32707(7) 0.0193(4) Uani 1 1 d . . . . .
H4 H 0.5997 0.9956 0.3243 0.023 Uiso 1 1 calc R U . . .
C009 C 0.58083(15) 0.6064(2) 0.38318(7) 0.0194(4) Uani 1 1 d . . . . .
C00A C 0.68769(14) 0.7917(2) 0.37380(7) 0.0176(4) Uani 1 1 d . . . . .
C00B C 0.66772(15) 0.5772(2) 0.41111(7) 0.0203(4) Uani 1 1 d . . . . .
C00C C 0.87021(15) 1.0643(2) 0.34081(7) 0.0200(4) Uani 1 1 d . . . . .
C00D C 0.70564(15) 1.1247(3) 0.30408(7) 0.0211(4) Uani 1 1 d . . . . .
C00E C 0.41046(15) 0.5830(3) 0.35399(7) 0.0228(4) Uani 1 1 d . . . . .
H5 H 0.4144 0.6766 0.3406 0.027 Uiso 1 1 calc R U . . .
C00F C 0.40662(16) 0.2997(3) 0.39271(8) 0.0249(5) Uani 1 1 d . . . . .
C00G C 0.49506(15) 0.5251(2) 0.37783(7) 0.0214(4) Uani 1 1 d . . . . .
C00H C 0.82356(15) 0.7066(3) 0.43272(7) 0.0228(4) Uani 1 1 d . . . . .
C00I C 0.97836(15) 1.0994(3) 0.34999(8) 0.0247(5) Uani 1 1 d . . . . .
C00J C 0.48866(16) 0.3810(3) 0.39606(8) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.5446 0.3408 0.4112 0.028 Uiso 1 1 calc R U . . .
C00K C 0.81240(16) 1.1469(3) 0.30694(8) 0.0235(4) Uani 1 1 d . . . . .
C00L C 0.68646(17) 0.4572(3) 0.44361(8) 0.0256(5) Uani 1 1 d . . . . .
C00M C 1.03898(17) 1.0569(3) 0.30984(9) 0.0324(5) Uani 1 1 d . . . . .
H7 H 1.0332 0.9518 0.3045 0.049 Uiso 1 1 calc R U . . .
H8 H 1.1073 1.0819 0.3164 0.049 Uiso 1 1 calc R U . . .
H9 H 1.0150 1.1100 0.2831 0.049 Uiso 1 1 calc R U . . .
C00N C 0.32489(16) 0.5082(3) 0.34996(8) 0.0259(5) Uani 1 1 d . . . . .
C00O C 0.31851(17) 0.3627(3) 0.37126(9) 0.0298(5) Uani 1 1 d . . . . .
C00P C 0.64180(17) 1.2255(3) 0.27409(8) 0.0260(5) Uani 1 1 d . . . . .
C00Q C 0.73825(18) 0.3347(3) 0.43139(11) 0.0356(6) Uani 1 1 d . . . . .
H10 H 0.7582 0.3251 0.4015 0.043 Uiso 1 1 calc R U . . .
C00R C 0.53307(18) 1.2031(3) 0.28184(10) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.5208 1.2199 0.3135 0.051 Uiso 1 1 calc R U . . .
H12 H 0.5144 1.1032 0.2737 0.051 Uiso 1 1 calc R U . . .
H13 H 0.4947 1.2720 0.2633 0.051 Uiso 1 1 calc R U . . .
C00S C 0.40356(19) 0.1451(3) 0.41200(9) 0.0305(5) Uani 1 1 d . . . . .
C00T C 0.82808(19) 0.8113(4) 0.46699(8) 0.0358(6) Uani 1 1 d . . . . .
H14 H 0.7739 0.8731 0.4714 0.043 Uiso 1 1 calc R U . . .
C00U C 0.3686(2) 0.0343(3) 0.37623(10) 0.0381(6) Uani 1 1 d . . . . .
H15 H 0.3017 0.0575 0.3661 0.057 Uiso 1 1 calc R U . . .
H16 H 0.3708 -0.0640 0.3890 0.057 Uiso 1 1 calc R U . . .
H17 H 0.4109 0.0389 0.3507 0.057 Uiso 1 1 calc R U . . .
C00V C 0.6650(2) 1.3854(3) 0.28447(11) 0.0379(6) Uani 1 1 d . . . . .
H18 H 0.6608 1.4027 0.3167 0.057 Uiso 1 1 calc R U . . .
H19 H 0.6182 1.4480 0.2680 0.057 Uiso 1 1 calc R U . . .
H20 H 0.7309 1.4079 0.2754 0.057 Uiso 1 1 calc R U . . .
C00W C 1.02148(18) 1.0119(4) 0.39005(9) 0.0360(6) Uani 1 1 d . . . . .
H21 H 1.0176 0.9075 0.3833 0.054 Uiso 1 1 calc R U . . .
H22 H 0.9847 1.0328 0.4167 0.054 Uiso 1 1 calc R U . . .
H23 H 1.0896 1.0397 0.3957 0.054 Uiso 1 1 calc R U . . .
C00X C 0.23445(17) 0.5732(3) 0.32570(9) 0.0315(5) Uani 1 1 d . . . . .
C00Y C 0.90342(18) 0.6179(3) 0.42654(11) 0.0372(6) Uani 1 1 d . . . . .
H24 H 0.9019 0.5475 0.4032 0.045 Uiso 1 1 calc R U . . .
C00Z C 0.6580(2) 1.1913(4) 0.22430(9) 0.0396(7) Uani 1 1 d . . . . .
H25 H 0.6169 1.2552 0.2052 0.059 Uiso 1 1 calc R U . . .
H26 H 0.6410 1.0893 0.2181 0.059 Uiso 1 1 calc R U . . .
H27 H 0.7264 1.2075 0.2180 0.059 Uiso 1 1 calc R U . . .
C010 C 0.98979(19) 1.2614(3) 0.36132(12) 0.0407(7) Uani 1 1 d . . . . .
H28 H 1.0582 1.2826 0.3691 0.061 Uiso 1 1 calc R U . . .
H29 H 0.9502 1.2853 0.3868 0.061 Uiso 1 1 calc R U . . .
H30 H 0.9683 1.3201 0.3353 0.061 Uiso 1 1 calc R U . . .
C011 C 0.5047(2) 0.0946(3) 0.43014(11) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.5511 0.1010 0.4062 0.061 Uiso 1 1 calc R U . . .
H32 H 0.5007 -0.0066 0.4405 0.061 Uiso 1 1 calc R U . . .
H33 H 0.5265 0.1572 0.4552 0.061 Uiso 1 1 calc R U . . .
C012 C 0.15527(19) 0.6021(4) 0.35911(12) 0.0449(7) Uani 1 1 d . . . . .
H34 H 0.1774 0.6777 0.3804 0.067 Uiso 1 1 calc R U . . .
H35 H 0.1419 0.5122 0.3755 0.067 Uiso 1 1 calc R U . . .
H36 H 0.0958 0.6347 0.3429 0.067 Uiso 1 1 calc R U . . .
C013 C 0.2569(2) 0.7166(4) 0.30248(12) 0.0422(7) Uani 1 1 d . . . . .
H37 H 0.1981 0.7525 0.2864 0.063 Uiso 1 1 calc R U . . .
H38 H 0.3081 0.7008 0.2812 0.063 Uiso 1 1 calc R U . . .
H39 H 0.2789 0.7886 0.3249 0.063 Uiso 1 1 calc R U . . .
C014 C 0.3350(3) 0.1424(4) 0.45127(12) 0.0485(8) Uani 1 1 d . . . . .
H40 H 0.3580 0.2119 0.4743 0.073 Uiso 1 1 calc R U . . .
H41 H 0.3340 0.0441 0.4641 0.073 Uiso 1 1 calc R U . . .
H42 H 0.2692 0.1694 0.4404 0.073 Uiso 1 1 calc R U . . .
C015 C 0.6562(3) 0.4694(4) 0.48702(9) 0.0447(7) Uani 1 1 d . . . . .
H43 H 0.6189 0.5510 0.4956 0.054 Uiso 1 1 calc R U . . .
C016 C 0.1964(2) 0.4675(4) 0.28890(12) 0.0494(8) Uani 1 1 d . . . . .
H44 H 0.1363 0.5063 0.2748 0.074 Uiso 1 1 calc R U . . .
H45 H 0.1834 0.3723 0.3023 0.074 Uiso 1 1 calc R U . . .
H46 H 0.2453 0.4566 0.2663 0.074 Uiso 1 1 calc R U . . .
C017 C 0.7612(2) 0.2259(4) 0.46240(14) 0.0529(9) Uani 1 1 d . . . . .
H47 H 0.7953 0.1413 0.4537 0.063 Uiso 1 1 calc R U . . .
C018 C 0.9112(2) 0.8247(5) 0.49449(10) 0.0577(11) Uani 1 1 d . . . . .
H48 H 0.9142 0.8967 0.5174 0.069 Uiso 1 1 calc R U . . .
C019 C 0.9863(2) 0.6330(5) 0.45493(13) 0.0563(10) Uani 1 1 d . . . . .
H49 H 1.0411 0.5723 0.4508 0.068 Uiso 1 1 calc R U . . .
C01A C 0.7340(3) 0.2421(4) 0.50583(14) 0.0642(13) Uani 1 1 d . . . . .
H50 H 0.7522 0.1702 0.5275 0.077 Uiso 1 1 calc R U . . .
C01B C 0.6812(3) 0.3599(4) 0.51831(11) 0.0625(12) Uani 1 1 d . . . . .
H51 H 0.6612 0.3680 0.5483 0.075 Uiso 1 1 calc R U . . .
C01C C 0.9891(3) 0.7350(6) 0.48888(12) 0.0653(13) Uani 1 1 d . . . . .
H52 H 1.0453 0.7430 0.5084 0.078 Uiso 1 1 calc R U . . .


_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 H53 1.03(6) . ?
O001 H1 0.96(4) . ?
O002 C00K 1.248(3) . ?
N003 C009 1.377(3) . ?
N003 C00A 1.384(2) . ?
N003 H2 0.8800 . ?
O004 C00O 1.241(3) . ?
C005 C00C 1.356(3) . ?
C005 C007 1.437(3) . ?
C005 H3 0.9500 . ?
C006 C00B 1.371(3) . ?
C006 C00A 1.449(3) . ?
C006 C00H 1.478(3) . ?
C007 C00A 1.394(3) . ?
C007 C008 1.427(3) . ?
C008 C00D 1.355(3) . ?
C008 H4 0.9500 . ?
C009 C00G 1.400(3) . ?
C009 C00B 1.453(3) . ?
C00B C00L 1.483(3) . ?
C00C C00K 1.470(3) . ?
C00C C00I 1.536(3) . ?
C00D C00K 1.482(3) . ?
C00D C00P 1.537(3) . ?
C00E C00N 1.364(3) . ?
C00E C00G 1.440(3) . ?
C00E H5 0.9500 . ?
C00F C00J 1.354(3) . ?
C00F C00O 1.466(4) . ?
C00F C00S 1.532(4) . ?
C00G C00J 1.434(3) . ?
C00H C00Y 1.386(4) . ?
C00H C00T 1.403(4) . ?
C00I C010 1.531(4) . ?
C00I C00M 1.540(3) . ?
C00I C00W 1.538(4) . ?
C00J H6 0.9500 . ?
C00L C015 1.383(4) . ?
C00L C00Q 1.388(4) . ?
C00M H7 0.9800 . ?
C00M H8 0.9800 . ?
C00M H9 0.9800 . ?
C00N C00O 1.482(4) . ?
C00N C00X 1.534(4) . ?
C00P C00V 1.530(4) . ?
C00P C00R 1.538(3) . ?
C00P C00Z 1.545(4) . ?
C00Q C017 1.388(4) . ?
C00Q H10 0.9500 . ?
C00R H11 0.9800 . ?
C00R H12 0.9800 . ?
C00R H13 0.9800 . ?
C00S C014 1.537(4) . ?
C00S C00U 1.536(4) . ?
C00S C011 1.543(4) . ?
C00T C018 1.385(4) . ?
C00T H14 0.9500 . ?
C00U H15 0.9800 . ?
C00U H16 0.9800 . ?
C00U H17 0.9800 . ?
C00V H18 0.9800 . ?
C00V H19 0.9800 . ?
C00V H20 0.9800 . ?
C00W H21 0.9800 . ?
C00W H22 0.9800 . ?
C00W H23 0.9800 . ?
C00X C013 1.525(4) . ?
C00X C012 1.532(4) . ?
C00X C016 1.540(4) . ?
C00Y C019 1.398(4) . ?
C00Y H24 0.9500 . ?
C00Z H25 0.9800 . ?
C00Z H26 0.9800 . ?
C00Z H27 0.9800 . ?
C010 H28 0.9800 . ?
C010 H29 0.9800 . ?
C010 H30 0.9800 . ?
C011 H31 0.9800 . ?
C011 H32 0.9800 . ?
C011 H33 0.9800 . ?
C012 H34 0.9800 . ?
C012 H35 0.9800 . ?
C012 H36 0.9800 . ?
C013 H37 0.9800 . ?
C013 H38 0.9800 . ?
C013 H39 0.9800 . ?
C014 H40 0.9800 . ?
C014 H41 0.9800 . ?
C014 H42 0.9800 . ?
C015 C01B 1.404(4) . ?
C015 H43 0.9500 . ?
C016 H44 0.9800 . ?
C016 H45 0.9800 . ?
C016 H46 0.9800 . ?
C017 C01A 1.373(6) . ?
C017 H47 0.9500 . ?
C018 C01C 1.368(7) . ?
C018 H48 0.9500 . ?
C019 C01C 1.379(7) . ?
C019 H49 0.9500 . ?
C01A C01B 1.364(7) . ?
C01A H50 0.9500 . ?
C01B H51 0.9500 . ?
C01C H52 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
H53 O001 H1 110(4) . . ?
C009 N003 C00A 110.83(17) . . ?
C009 N003 H2 124.6 . . ?
C00A N003 H2 124.6 . . ?
C00C C005 C007 123.0(2) . . ?
C00C C005 H3 118.5 . . ?
C007 C005 H3 118.5 . . ?
C00B C006 C00A 108.13(18) . . ?
C00B C006 C00H 123.61(19) . . ?
C00A C006 C00H 127.99(19) . . ?
C00A C007 C008 121.90(18) . . ?
C00A C007 C005 120.63(19) . . ?
C008 C007 C005 117.43(19) . . ?
C00D C008 C007 122.93(19) . . ?
C00D C008 H4 118.5 . . ?
C007 C008 H4 118.5 . . ?
N003 C009 C00G 123.98(19) . . ?
N003 C009 C00B 106.48(17) . . ?
C00G C009 C00B 129.5(2) . . ?
N003 C00A C007 123.44(18) . . ?
N003 C00A C006 106.46(17) . . ?
C007 C00A C006 130.05(18) . . ?
C006 C00B C009 108.06(19) . . ?
C006 C00B C00L 122.78(19) . . ?
C009 C00B C00L 128.93(19) . . ?
C005 C00C C00K 118.48(19) . . ?
C005 C00C C00I 121.1(2) . . ?
C00K C00C C00I 120.44(19) . . ?
C008 C00D C00K 118.5(2) . . ?
C008 C00D C00P 122.03(19) . . ?
C00K C00D C00P 119.45(19) . . ?
C00N C00E C00G 122.4(2) . . ?
C00N C00E H5 118.8 . . ?
C00G C00E H5 118.8 . . ?
C00J C00F C00O 119.1(2) . . ?
C00J C00F C00S 121.3(2) . . ?
C00O C00F C00S 119.59(19) . . ?
C009 C00G C00J 120.9(2) . . ?
C009 C00G C00E 121.4(2) . . ?
C00J C00G C00E 117.76(19) . . ?
C00Y C00H C00T 119.2(2) . . ?
C00Y C00H C006 122.3(2) . . ?
C00T C00H C006 118.4(2) . . ?
C010 C00I C00C 109.4(2) . . ?
C010 C00I C00M 111.3(2) . . ?
C00C C00I C00M 111.19(19) . . ?
C010 C00I C00W 107.6(2) . . ?
C00C C00I C00W 111.59(18) . . ?
C00M C00I C00W 105.6(2) . . ?
C00F C00J C00G 123.0(2) . . ?
C00F C00J H6 118.5 . . ?
C00G C00J H6 118.5 . . ?
O002 C00K C00C 121.2(2) . . ?
O002 C00K C00D 120.4(2) . . ?
C00C C00K C00D 118.36(19) . . ?
C015 C00L C00Q 119.4(3) . . ?
C015 C00L C00B 120.2(2) . . ?
C00Q C00L C00B 120.4(2) . . ?
C00I C00M H7 109.5 . . ?
C00I C00M H8 109.5 . . ?
H7 C00M H8 109.5 . . ?
C00I C00M H9 109.5 . . ?
H7 C00M H9 109.5 . . ?
H8 C00M H9 109.5 . . ?
C00E C00N C00O 118.8(2) . . ?
C00E C00N C00X 121.8(2) . . ?
C00O C00N C00X 119.4(2) . . ?
O004 C00O C00F 121.2(2) . . ?
O004 C00O C00N 120.2(2) . . ?
C00F C00O C00N 118.64(19) . . ?
C00V C00P C00D 110.5(2) . . ?
C00V C00P C00R 107.1(2) . . ?
C00D C00P C00R 111.58(19) . . ?
C00V C00P C00Z 110.6(2) . . ?
C00D C00P C00Z 109.6(2) . . ?
C00R C00P C00Z 107.4(2) . . ?
C017 C00Q C00L 120.7(3) . . ?
C017 C00Q H10 119.6 . . ?
C00L C00Q H10 119.6 . . ?
C00P C00R H11 109.5 . . ?
C00P C00R H12 109.5 . . ?
H11 C00R H12 109.5 . . ?
C00P C00R H13 109.5 . . ?
H11 C00R H13 109.5 . . ?
H12 C00R H13 109.5 . . ?
C00F C00S C014 109.2(2) . . ?
C00F C00S C00U 111.3(2) . . ?
C014 C00S C00U 109.6(2) . . ?
C00F C00S C011 111.8(2) . . ?
C014 C00S C011 107.6(3) . . ?
C00U C00S C011 107.2(2) . . ?
C018 C00T C00H 120.2(3) . . ?
C018 C00T H14 119.9 . . ?
C00H C00T H14 119.9 . . ?
C00S C00U H15 109.5 . . ?
C00S C00U H16 109.5 . . ?
H15 C00U H16 109.5 . . ?
C00S C00U H17 109.5 . . ?
H15 C00U H17 109.5 . . ?
H16 C00U H17 109.5 . . ?
C00P C00V H18 109.5 . . ?
C00P C00V H19 109.5 . . ?
H18 C00V H19 109.5 . . ?
C00P C00V H20 109.5 . . ?
H18 C00V H20 109.5 . . ?
H19 C00V H20 109.5 . . ?
C00I C00W H21 109.5 . . ?
C00I C00W H22 109.5 . . ?
H21 C00W H22 109.5 . . ?
C00I C00W H23 109.5 . . ?
H21 C00W H23 109.5 . . ?
H22 C00W H23 109.5 . . ?
C013 C00X C012 108.1(3) . . ?
C013 C00X C00N 112.0(2) . . ?
C012 C00X C00N 110.2(2) . . ?
C013 C00X C016 106.7(3) . . ?
C012 C00X C016 110.1(2) . . ?
C00N C00X C016 109.6(2) . . ?
C00H C00Y C019 119.5(3) . . ?
C00H C00Y H24 120.3 . . ?
C019 C00Y H24 120.3 . . ?
C00P C00Z H25 109.5 . . ?
C00P C00Z H26 109.5 . . ?
H25 C00Z H26 109.5 . . ?
C00P C00Z H27 109.5 . . ?
H25 C00Z H27 109.5 . . ?
H26 C00Z H27 109.5 . . ?
C00I C010 H28 109.5 . . ?
C00I C010 H29 109.5 . . ?
H28 C010 H29 109.5 . . ?
C00I C010 H30 109.5 . . ?
H28 C010 H30 109.5 . . ?
H29 C010 H30 109.5 . . ?
C00S C011 H31 109.5 . . ?
C00S C011 H32 109.5 . . ?
H31 C011 H32 109.5 . . ?
C00S C011 H33 109.5 . . ?
H31 C011 H33 109.5 . . ?
H32 C011 H33 109.5 . . ?
C00X C012 H34 109.5 . . ?
C00X C012 H35 109.5 . . ?
H34 C012 H35 109.5 . . ?
C00X C012 H36 109.5 . . ?
H34 C012 H36 109.5 . . ?
H35 C012 H36 109.5 . . ?
C00X C013 H37 109.5 . . ?
C00X C013 H38 109.5 . . ?
H37 C013 H38 109.5 . . ?
C00X C013 H39 109.5 . . ?
H37 C013 H39 109.5 . . ?
H38 C013 H39 109.5 . . ?
C00S C014 H40 109.5 . . ?
C00S C014 H41 109.5 . . ?
H40 C014 H41 109.5 . . ?
C00S C014 H42 109.5 . . ?
H40 C014 H42 109.5 . . ?
H41 C014 H42 109.5 . . ?
C00L C015 C01B 119.4(3) . . ?
C00L C015 H43 120.3 . . ?
C01B C015 H43 120.3 . . ?
C00X C016 H44 109.5 . . ?
C00X C016 H45 109.5 . . ?
H44 C016 H45 109.5 . . ?
C00X C016 H46 109.5 . . ?
H44 C016 H46 109.5 . . ?
H45 C016 H46 109.5 . . ?
C01A C017 C00Q 119.3(4) . . ?
C01A C017 H47 120.4 . . ?
C00Q C017 H47 120.4 . . ?
C01C C018 C00T 120.4(4) . . ?
C01C C018 H48 119.8 . . ?
C00T C018 H48 119.8 . . ?
C01C C019 C00Y 120.6(3) . . ?
C01C C019 H49 119.7 . . ?
C00Y C019 H49 119.7 . . ?
C01B C01A C017 120.9(3) . . ?
C01B C01A H50 119.5 . . ?
C017 C01A H50 119.5 . . ?
C01A C01B C015 120.2(3) . . ?
C01A C01B H51 119.9 . . ?
C015 C01B H51 119.9 . . ?
C018 C01C C019 120.0(3) . . ?
C018 C01C H52 120.0 . . ?
C019 C01C H52 120.0 . . ?

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
C00C C005 C007 C00A 171.0(2) . . . . ?
C00C C005 C007 C008 -6.7(3) . . . . ?
C00A C007 C008 C00D -171.2(2) . . . . ?
C005 C007 C008 C00D 6.4(3) . . . . ?
C00A N003 C009 C00G -180.0(2) . . . . ?
C00A N003 C009 C00B 1.2(2) . . . . ?
C009 N003 C00A C007 175.75(19) . . . . ?
C009 N003 C00A C006 -2.0(2) . . . . ?
C008 C007 C00A N003 8.9(3) . . . . ?
C005 C007 C00A N003 -168.6(2) . . . . ?
C008 C007 C00A C006 -173.9(2) . . . . ?
C005 C007 C00A C006 8.6(3) . . . . ?
C00B C006 C00A N003 2.1(2) . . . . ?
C00H C006 C00A N003 -172.2(2) . . . . ?
C00B C006 C00A C007 -175.5(2) . . . . ?
C00H C006 C00A C007 10.3(4) . . . . ?
C00A C006 C00B C009 -1.4(2) . . . . ?
C00H C006 C00B C009 173.2(2) . . . . ?
C00A C006 C00B C00L -176.3(2) . . . . ?
C00H C006 C00B C00L -1.8(3) . . . . ?
N003 C009 C00B C006 0.2(2) . . . . ?
C00G C009 C00B C006 -178.6(2) . . . . ?
N003 C009 C00B C00L 174.7(2) . . . . ?
C00G C009 C00B C00L -4.1(4) . . . . ?
C007 C005 C00C C00K -2.1(3) . . . . ?
C007 C005 C00C C00I 179.8(2) . . . . ?
C007 C008 C00D C00K 2.5(3) . . . . ?
C007 C008 C00D C00P -179.7(2) . . . . ?
N003 C009 C00G C00J 171.5(2) . . . . ?
C00B C009 C00G C00J -9.9(4) . . . . ?
N003 C009 C00G C00E -8.5(3) . . . . ?
C00B C009 C00G C00E 170.0(2) . . . . ?
C00N C00E C00G C009 -177.2(2) . . . . ?
C00N C00E C00G C00J 2.7(3) . . . . ?
C00B C006 C00H C00Y 72.7(3) . . . . ?
C00A C006 C00H C00Y -113.9(3) . . . . ?
C00B C006 C00H C00T -104.2(3) . . . . ?
C00A C006 C00H C00T 69.2(3) . . . . ?
C005 C00C C00I C010 -127.2(3) . . . . ?
C00K C00C C00I C010 54.7(3) . . . . ?
C005 C00C C00I C00M 109.5(2) . . . . ?
C00K C00C C00I C00M -68.6(3) . . . . ?
C005 C00C C00I C00W -8.2(3) . . . . ?
C00K C00C C00I C00W 173.7(2) . . . . ?
C00O C00F C00J C00G -2.7(4) . . . . ?
C00S C00F C00J C00G 178.9(2) . . . . ?
C009 C00G C00J C00F 178.3(2) . . . . ?
C00E C00G C00J C00F -1.6(3) . . . . ?
C005 C00C C00K O002 -167.8(2) . . . . ?
C00I C00C C00K O002 10.3(3) . . . . ?
C005 C00C C00K C00D 11.0(3) . . . . ?
C00I C00C C00K C00D -170.9(2) . . . . ?
C008 C00D C00K O002 167.6(2) . . . . ?
C00P C00D C00K O002 -10.3(3) . . . . ?
C008 C00D C00K C00C -11.2(3) . . . . ?
C00P C00D C00K C00C 170.9(2) . . . . ?
C006 C00B C00L C015 89.5(3) . . . . ?
C009 C00B C00L C015 -84.3(3) . . . . ?
C006 C00B C00L C00Q -87.6(3) . . . . ?
C009 C00B C00L C00Q 98.6(3) . . . . ?
C00G C00E C00N C00O 0.6(4) . . . . ?
C00G C00E C00N C00X 178.1(2) . . . . ?
C00J C00F C00O O004 -173.9(3) . . . . ?
C00S C00F C00O O004 4.5(4) . . . . ?
C00J C00F C00O C00N 6.0(3) . . . . ?
C00S C00F C00O C00N -175.7(2) . . . . ?
C00E C00N C00O O004 174.9(3) . . . . ?
C00X C00N C00O O004 -2.6(4) . . . . ?
C00E C00N C00O C00F -4.9(3) . . . . ?
C00X C00N C00O C00F 177.5(2) . . . . ?
C008 C00D C00P C00V 131.2(2) . . . . ?
C00K C00D C00P C00V -51.0(3) . . . . ?
C008 C00D C00P C00R 12.2(3) . . . . ?
C00K C00D C00P C00R -170.0(2) . . . . ?
C008 C00D C00P C00Z -106.7(3) . . . . ?
C00K C00D C00P C00Z 71.1(3) . . . . ?
C015 C00L C00Q C017 -1.1(4) . . . . ?
C00B C00L C00Q C017 176.1(2) . . . . ?
C00J C00F C00S C014 113.3(3) . . . . ?
C00O C00F C00S C014 -65.0(3) . . . . ?
C00J C00F C00S C00U -125.5(3) . . . . ?
C00O C00F C00S C00U 56.1(3) . . . . ?
C00J C00F C00S C011 -5.6(3) . . . . ?
C00O C00F C00S C011 176.1(2) . . . . ?
C00Y C00H C00T C018 -0.5(4) . . . . ?
C006 C00H C00T C018 176.5(3) . . . . ?
C00E C00N C00X C013 7.5(4) . . . . ?
C00O C00N C00X C013 -175.0(2) . . . . ?
C00E C00N C00X C012 -112.9(3) . . . . ?
C00O C00N C00X C012 64.6(3) . . . . ?
C00E C00N C00X C016 125.8(3) . . . . ?
C00O C00N C00X C016 -56.7(3) . . . . ?
C00T C00H C00Y C019 0.9(4) . . . . ?
C006 C00H C00Y C019 -175.9(2) . . . . ?
C00Q C00L C015 C01B 2.1(4) . . . . ?
C00B C00L C015 C01B -175.1(3) . . . . ?
C00L C00Q C017 C01A -1.5(4) . . . . ?
C00H C00T C018 C01C -0.8(5) . . . . ?
C00H C00Y C019 C01C 0.0(5) . . . . ?
C00Q C017 C01A C01B 3.0(5) . . . . ?
C017 C01A C01B C015 -2.0(6) . . . . ?
C00L C015 C01B C01A -0.6(5) . . . . ?
C00T C018 C01C C019 1.8(5) . . . . ?
C00Y C019 C01C C018 -1.3(5) . . . . ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_210219_ss_8_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076442'
loop_
_audit_author_name
_audit_author_address
'Yohei Haketa'
;Ritsumeikan University
Japan
;
_audit_update_record             
;
2021-04-09 deposited with the CCDC.	2021-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H40 Br2 N O2, C12 H28 N'
_chemical_formula_sum            'C44 H68 Br2 N2 O2'
_chemical_formula_weight         816.82

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'
Br Br -0.2901 2.4595 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.404(2)
_cell_length_b                   15.899(2)
_cell_length_c                   17.995(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4406.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      34.09
_exptl_crystal_description       block

_exptl_crystal_colour            purple

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.875
_shelx_estimated_absorpt_T_min   0.399
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;


_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'

_diffrn_measurement_device_type  'Bruker D8 goniometer'

_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean 7.391

_diffrn_reflns_number            68939
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.264
_diffrn_reflns_theta_max         35.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             17335
_reflns_number_gt                13957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     0.828
_reflns_Friedel_fraction_full    0.991

_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 V6.2.14 (Bruker AXS Inc., 2020)'

_computing_cell_refinement       'APEX3 v2019.11 (Bruker AXS Inc., 2019)'

_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2013)'

_computing_structure_solution    'SHELXT (Sheldrick, 2013)'

_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'



_computing_molecular_graphics    ?

_diffrn_source_type              ?


_diffrn_radiation_monochromator  'Incoatec Helios multilayered confocal mirror'

_computing_publication_material  ?
_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)+(0.0427P)²+4.2583P] 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_abs_structure_details 
;
 Flack x determined using 5183 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.394(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17335
_refine_ls_number_parameters     467
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3516(3) 0.2038(3) 0.1089(2) 0.0273(8) Uani 1 1 d . . . . .
C2 C 0.4379(3) 0.2103(3) 0.0659(2) 0.0343(9) Uani 1 1 d . . . . .
H2 H 0.4472 0.2687 0.0503 0.051 Uiso 1 1 calc R U . . .
H2A H 0.4356 0.1739 0.0221 0.051 Uiso 1 1 calc R U . . .
H2B H 0.4858 0.1926 0.0982 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2757(3) 0.2328(3) 0.0592(2) 0.0377(10) Uani 1 1 d . . . . .
H3 H 0.2216 0.2311 0.0877 0.057 Uiso 1 1 calc R U . . .
H3A H 0.2710 0.1954 0.0161 0.057 Uiso 1 1 calc R U . . .
H3B H 0.2864 0.2905 0.0422 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3370(3) 0.1105(3) 0.1275(2) 0.0355(10) Uani 1 1 d . . . . .
H4 H 0.3824 0.0912 0.1616 0.053 Uiso 1 1 calc R U . . .
H4A H 0.3392 0.0772 0.0817 0.053 Uiso 1 1 calc R U . . .
H4B H 0.2801 0.1036 0.1510 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3559(2) 0.2576(2) 0.1795(2) 0.0220(7) Uani 1 1 d . . . . .
C6 C 0.3726(2) 0.3489(2) 0.1725(2) 0.0212(6) Uani 1 1 d . . . . .
C7 C 0.3857(2) 0.3982(2) 0.24138(19) 0.0194(6) Uani 1 1 d . . . . .
C8 C 0.4107(2) 0.4909(2) 0.23548(19) 0.0220(7) Uani 1 1 d . . . . .
C9 C 0.3365(3) 0.5408(3) 0.1995(2) 0.0285(8) Uani 1 1 d . . . . .
H9 H 0.3222 0.5160 0.1511 0.043 Uiso 1 1 calc R U . . .
H9A H 0.3545 0.5994 0.1926 0.043 Uiso 1 1 calc R U . . .
H9B H 0.2852 0.5389 0.2317 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4951(3) 0.5001(3) 0.1904(2) 0.0304(8) Uani 1 1 d . . . . .
H10 H 0.5418 0.4686 0.2149 0.046 Uiso 1 1 calc R U . . .
H10A H 0.5112 0.5597 0.1874 0.046 Uiso 1 1 calc R U . . .
H10B H 0.4862 0.4779 0.1402 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4284(3) 0.5297(3) 0.3122(2) 0.0273(8) Uani 1 1 d . . . . .
H11 H 0.3755 0.5274 0.3422 0.041 Uiso 1 1 calc R U . . .
H11A H 0.4465 0.5884 0.3061 0.041 Uiso 1 1 calc R U . . .
H11B H 0.4746 0.4981 0.3370 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3735(2) 0.3593(2) 0.30803(19) 0.0194(6) Uani 1 1 d . . . . .
H12 H 0.3807 0.3914 0.3521 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3503(2) 0.2724(2) 0.31509(19) 0.0191(6) Uani 1 1 d . . . . .
C14 C 0.3442(2) 0.2239(2) 0.2485(2) 0.0222(7) Uani 1 1 d . . . . .
H14 H 0.3313 0.1656 0.2524 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3366(2) 0.2402(2) 0.38681(19) 0.0191(6) Uani 1 1 d . . . . .
C16 C 0.3061(2) 0.1570(2) 0.4116(2) 0.0193(6) Uani 1 1 d . . . . .
C17 C 0.3020(2) 0.1598(2) 0.4870(2) 0.0194(6) Uani 1 1 d . . . . .
C18 C 0.3323(2) 0.2435(2) 0.50967(19) 0.0185(6) Uani 1 1 d . . . . .
C19 C 0.3472(2) 0.2769(2) 0.58165(19) 0.0185(6) Uani 1 1 d . . . . .
C20 C 0.3955(2) 0.3535(2) 0.58755(19) 0.0191(6) Uani 1 1 d . . . . .
H20 H 0.4169 0.3788 0.5433 0.023 Uiso 1 1 calc R U . . .
C21 C 0.4122(2) 0.3918(2) 0.65375(19) 0.0191(6) Uani 1 1 d . . . . .
C22 C 0.4656(2) 0.4734(2) 0.6578(2) 0.0217(6) Uani 1 1 d . . . . .
C23 C 0.5084(3) 0.4945(3) 0.5829(2) 0.0293(8) Uani 1 1 d . . . . .
H23 H 0.4633 0.5061 0.5459 0.044 Uiso 1 1 calc R U . . .
H23A H 0.5436 0.4466 0.5664 0.044 Uiso 1 1 calc R U . . .
H23B H 0.5456 0.5441 0.5886 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4061(3) 0.5466(3) 0.6794(2) 0.0290(8) Uani 1 1 d . . . . .
H24 H 0.4401 0.5987 0.6819 0.043 Uiso 1 1 calc R U . . .
H24A H 0.3800 0.5354 0.7281 0.043 Uiso 1 1 calc R U . . .
H24B H 0.3602 0.5527 0.6422 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5396(3) 0.4659(3) 0.7150(2) 0.0281(8) Uani 1 1 d . . . . .
H25 H 0.5704 0.5197 0.7185 0.042 Uiso 1 1 calc R U . . .
H25A H 0.5802 0.4219 0.6993 0.042 Uiso 1 1 calc R U . . .
H25B H 0.5153 0.4514 0.7637 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3751(2) 0.3562(2) 0.72247(19) 0.0203(6) Uani 1 1 d . . . . .
C27 C 0.3305(2) 0.2742(2) 0.71715(19) 0.0185(6) Uani 1 1 d . . . . .
C28 C 0.2979(2) 0.2308(2) 0.78793(19) 0.0225(7) Uani 1 1 d . . . . .
C29 C 0.3741(3) 0.2176(3) 0.8417(2) 0.0321(9) Uani 1 1 d . . . . .
H29 H 0.4201 0.1858 0.8167 0.048 Uiso 1 1 calc R U . . .
H29A H 0.3540 0.1862 0.8853 0.048 Uiso 1 1 calc R U . . .
H29B H 0.3967 0.2724 0.8575 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2267(3) 0.2835(3) 0.8259(2) 0.0294(8) Uani 1 1 d . . . . .
H30 H 0.2490 0.3401 0.8362 0.044 Uiso 1 1 calc R U . . .
H30A H 0.2095 0.2565 0.8725 0.044 Uiso 1 1 calc R U . . .
H30B H 0.1762 0.2876 0.7929 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2579(3) 0.1444(2) 0.7714(2) 0.0306(8) Uani 1 1 d . . . . .
H31 H 0.2084 0.1512 0.7377 0.046 Uiso 1 1 calc R U . . .
H31A H 0.2382 0.1186 0.8179 0.046 Uiso 1 1 calc R U . . .
H31B H 0.3016 0.1082 0.7480 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3181(2) 0.2390(2) 0.64879(19) 0.0194(6) Uani 1 1 d . . . . .
H32 H 0.2887 0.1866 0.6459 0.023 Uiso 1 1 calc R U . . .
N1 N 0.34972(18) 0.28907(17) 0.44808(16) 0.0188(5) Uani 1 1 d . . . . .
O1 O 0.3754(2) 0.38345(19) 0.11028(15) 0.0289(6) Uani 1 1 d . . . . .
O2 O 0.3809(2) 0.39384(19) 0.78303(15) 0.0261(6) Uani 1 1 d . . . . .
Br1 Br 0.27534(2) 0.06188(2) 0.35647(2) 0.02522(9) Uani 1 1 d . . . . .
Br2 Br 0.26572(3) 0.06849(2) 0.54498(2) 0.02772(9) Uani 1 1 d . . . . .
C33 C 0.4721(2) 0.5306(3) 0.9162(2) 0.0266(8) Uani 1 1 d . . . . .
H33 H 0.4446 0.4964 0.8767 0.032 Uiso 1 1 calc R U . . .
H33A H 0.5208 0.5619 0.8933 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5089(3) 0.4714(3) 0.9745(2) 0.0311(8) Uani 1 1 d . . . . .
H34 H 0.4611 0.4473 1.0046 0.037 Uiso 1 1 calc R U . . .
H34A H 0.5481 0.5027 1.0082 0.037 Uiso 1 1 calc R U . . .
C35 C 0.5589(3) 0.4010(3) 0.9357(3) 0.0371(10) Uani 1 1 d . . . . .
H35 H 0.5193 0.3693 0.9035 0.056 Uiso 1 1 calc R U . . .
H35A H 0.5838 0.3632 0.9731 0.056 Uiso 1 1 calc R U . . .
H35B H 0.6056 0.4253 0.9056 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3706(2) 0.6434(3) 0.8785(2) 0.0259(7) Uani 1 1 d . . . . .
H36 H 0.3247 0.6817 0.8969 0.031 Uiso 1 1 calc R U . . .
H36A H 0.3428 0.6032 0.8439 0.031 Uiso 1 1 calc R U . . .
C37 C 0.4363(3) 0.6955(3) 0.8348(2) 0.0311(8) Uani 1 1 d . . . . .
H37 H 0.4667 0.7349 0.8684 0.037 Uiso 1 1 calc R U . . .
H37A H 0.4801 0.6580 0.8118 0.037 Uiso 1 1 calc R U . . .
C38 C 0.3883(3) 0.7442(3) 0.7747(3) 0.0350(9) Uani 1 1 d . . . . .
H38 H 0.3541 0.7051 0.7444 0.053 Uiso 1 1 calc R U . . .
H38A H 0.4303 0.7736 0.7431 0.053 Uiso 1 1 calc R U . . .
H38B H 0.3494 0.7853 0.7980 0.053 Uiso 1 1 calc R U . . .
C39 C 0.3293(2) 0.5497(3) 0.9813(2) 0.0263(7) Uani 1 1 d . . . . .
H39 H 0.3485 0.5297 1.0307 0.032 Uiso 1 1 calc R U . . .
H39A H 0.2828 0.5916 0.9896 0.032 Uiso 1 1 calc R U . . .
C40 C 0.2908(3) 0.4760(3) 0.9398(2) 0.0295(8) Uani 1 1 d . . . . .
H40 H 0.3333 0.4294 0.9373 0.035 Uiso 1 1 calc R U . . .
H40A H 0.2755 0.4929 0.8885 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2101(3) 0.4481(3) 0.9815(2) 0.0292(8) Uani 1 1 d . . . . .
H41 H 0.2258 0.4332 1.0327 0.044 Uiso 1 1 calc R U . . .
H41A H 0.1848 0.3990 0.9567 0.044 Uiso 1 1 calc R U . . .
H41B H 0.1677 0.4940 0.9822 0.044 Uiso 1 1 calc R U . . .
C42 C 0.4484(2) 0.6524(3) 1.0007(2) 0.0289(8) Uani 1 1 d . . . . .
H42 H 0.4674 0.6183 1.0438 0.035 Uiso 1 1 calc R U . . .
H42A H 0.5009 0.6772 0.9779 0.035 Uiso 1 1 calc R U . . .
C43 C 0.3909(3) 0.7235(3) 1.0290(3) 0.0385(11) Uani 1 1 d . . . . .
H43 H 0.3782 0.7629 0.9878 0.046 Uiso 1 1 calc R U . . .
H43A H 0.3351 0.7001 1.0468 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4349(3) 0.7708(3) 1.0919(3) 0.0392(11) Uani 1 1 d . . . . .
H44 H 0.4481 0.7317 1.1324 0.059 Uiso 1 1 calc R U . . .
H44A H 0.3961 0.8151 1.1101 0.059 Uiso 1 1 calc R U . . .
H44B H 0.4888 0.7962 1.0736 0.059 Uiso 1 1 calc R U . . .
N2 N 0.40562(19) 0.5942(2) 0.94425(18) 0.0244(6) Uani 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
C1 C5 1.533(5) . ?
C1 C4 1.538(6) . ?
C1 C2 1.541(6) . ?
C1 C3 1.542(6) . ?
C2 H2 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 H3 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C14 1.363(5) . ?
C5 C6 1.478(5) . ?
C6 O1 1.248(5) . ?
C6 C7 1.481(5) . ?
C7 C12 1.362(5) . ?
C7 C8 1.528(5) . ?
C8 C9 1.535(5) . ?
C8 C11 1.536(5) . ?
C8 C10 1.540(5) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.432(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.404(5) . ?
C13 C14 1.429(5) . ?
C14 H14 0.9500 . ?
C15 N1 1.364(4) . ?
C15 C16 1.472(5) . ?
C16 C17 1.359(5) . ?
C16 Br1 1.870(3) . ?
C17 C18 1.468(5) . ?
C17 Br2 1.873(3) . ?
C18 N1 1.351(5) . ?
C18 C19 1.419(5) . ?
C19 C32 1.423(5) . ?
C19 C20 1.431(5) . ?
C20 C21 1.362(5) . ?
C20 H20 0.9500 . ?
C21 C26 1.475(5) . ?
C21 C22 1.538(5) . ?
C22 C24 1.532(6) . ?
C22 C23 1.537(5) . ?
C22 C25 1.540(5) . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 O2 1.246(4) . ?
C26 C27 1.477(5) . ?
C27 C32 1.365(5) . ?
C27 C28 1.532(5) . ?
C28 C31 1.535(5) . ?
C28 C29 1.535(5) . ?
C28 C30 1.541(5) . ?
C29 H29 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C30 H30 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32 0.9500 . ?
C33 C34 1.520(6) . ?
C33 N2 1.524(5) . ?
C33 H33 0.9900 . ?
C33 H33A 0.9900 . ?
C34 C35 1.528(6) . ?
C34 H34 0.9900 . ?
C34 H34A 0.9900 . ?
C35 H35 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 N2 1.517(5) . ?
C36 C37 1.527(6) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.522(6) . ?
C37 H37 0.9900 . ?
C37 H37A 0.9900 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 C40 1.510(6) . ?
C39 N2 1.525(5) . ?
C39 H39 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.518(5) . ?
C40 H40 0.9900 . ?
C40 H40A 0.9900 . ?
C41 H41 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C43 1.524(6) . ?
C42 N2 1.524(5) . ?
C42 H42 0.9900 . ?
C42 H42A 0.9900 . ?
C43 C44 1.518(6) . ?
C43 H43 0.9900 . ?
C43 H43A 0.9900 . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 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
C5 C1 C4 111.4(3) . . ?
C5 C1 C2 110.0(3) . . ?
C4 C1 C2 107.5(4) . . ?
C5 C1 C3 110.3(3) . . ?
C4 C1 C3 107.6(3) . . ?
C2 C1 C3 110.1(3) . . ?
C1 C2 H2 109.5 . . ?
C1 C2 H2A 109.5 . . ?
H2 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C3 H3 109.5 . . ?
C1 C3 H3A 109.5 . . ?
H3 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C14 C5 C6 119.2(3) . . ?
C14 C5 C1 121.9(3) . . ?
C6 C5 C1 118.9(3) . . ?
O1 C6 C5 121.0(3) . . ?
O1 C6 C7 120.9(3) . . ?
C5 C6 C7 118.1(3) . . ?
C12 C7 C6 118.5(3) . . ?
C12 C7 C8 122.3(3) . . ?
C6 C7 C8 119.2(3) . . ?
C7 C8 C9 109.9(3) . . ?
C7 C8 C11 111.7(3) . . ?
C9 C8 C11 107.7(3) . . ?
C7 C8 C10 109.9(3) . . ?
C9 C8 C10 111.0(3) . . ?
C11 C8 C10 106.6(3) . . ?
C8 C9 H9 109.5 . . ?
C8 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C11 H11 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C12 C13 123.4(3) . . ?
C7 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C15 C13 C14 124.4(3) . . ?
C15 C13 C12 118.1(3) . . ?
C14 C13 C12 117.6(3) . . ?
C5 C14 C13 122.8(3) . . ?
C5 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
N1 C15 C13 120.9(3) . . ?
N1 C15 C16 108.3(3) . . ?
C13 C15 C16 130.8(3) . . ?
C17 C16 C15 106.8(3) . . ?
C17 C16 Br1 122.9(3) . . ?
C15 C16 Br1 130.3(3) . . ?
C16 C17 C18 107.0(3) . . ?
C16 C17 Br2 123.0(3) . . ?
C18 C17 Br2 130.0(3) . . ?
N1 C18 C19 121.1(3) . . ?
N1 C18 C17 108.7(3) . . ?
C19 C18 C17 130.2(3) . . ?
C18 C19 C32 124.4(3) . . ?
C18 C19 C20 118.1(3) . . ?
C32 C19 C20 117.5(3) . . ?
C21 C20 C19 122.9(3) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C26 119.3(3) . . ?
C20 C21 C22 121.3(3) . . ?
C26 C21 C22 119.4(3) . . ?
C24 C22 C23 108.3(3) . . ?
C24 C22 C21 109.5(3) . . ?
C23 C22 C21 111.8(3) . . ?
C24 C22 C25 109.4(3) . . ?
C23 C22 C25 106.6(3) . . ?
C21 C22 C25 111.3(3) . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C25 H25 109.5 . . ?
C22 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C26 C21 121.4(3) . . ?
O2 C26 C27 120.9(3) . . ?
C21 C26 C27 117.7(3) . . ?
C32 C27 C26 119.0(3) . . ?
C32 C27 C28 121.3(3) . . ?
C26 C27 C28 119.7(3) . . ?
C27 C28 C31 111.9(3) . . ?
C27 C28 C29 109.6(3) . . ?
C31 C28 C29 107.9(3) . . ?
C27 C28 C30 110.9(3) . . ?
C31 C28 C30 106.6(3) . . ?
C29 C28 C30 109.8(3) . . ?
C28 C29 H29 109.5 . . ?
C28 C29 H29A 109.5 . . ?
H29 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C30 H30 109.5 . . ?
C28 C30 H30A 109.5 . . ?
H30 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C31 H31 109.5 . . ?
C28 C31 H31A 109.5 . . ?
H31 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C32 C19 123.2(3) . . ?
C27 C32 H32 118.4 . . ?
C19 C32 H32 118.4 . . ?
C18 N1 C15 109.2(3) . . ?
C34 C33 N2 115.6(3) . . ?
C34 C33 H33 108.4 . . ?
N2 C33 H33 108.4 . . ?
C34 C33 H33A 108.4 . . ?
N2 C33 H33A 108.4 . . ?
H33 C33 H33A 107.4 . . ?
C33 C34 C35 109.0(3) . . ?
C33 C34 H34 109.9 . . ?
C35 C34 H34 109.9 . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
H34 C34 H34A 108.3 . . ?
C34 C35 H35 109.5 . . ?
C34 C35 H35A 109.5 . . ?
H35 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C36 C37 116.5(3) . . ?
N2 C36 H36 108.2 . . ?
C37 C36 H36 108.2 . . ?
N2 C36 H36A 108.2 . . ?
C37 C36 H36A 108.2 . . ?
H36 C36 H36A 107.3 . . ?
C38 C37 C36 108.6(4) . . ?
C38 C37 H37 110.0 . . ?
C36 C37 H37 110.0 . . ?
C38 C37 H37A 110.0 . . ?
C36 C37 H37A 110.0 . . ?
H37 C37 H37A 108.3 . . ?
C37 C38 H38 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C40 C39 N2 116.5(3) . . ?
C40 C39 H39 108.2 . . ?
N2 C39 H39 108.2 . . ?
C40 C39 H39A 108.2 . . ?
N2 C39 H39A 108.2 . . ?
H39 C39 H39A 107.3 . . ?
C39 C40 C41 107.7(3) . . ?
C39 C40 H40 110.2 . . ?
C41 C40 H40 110.2 . . ?
C39 C40 H40A 110.2 . . ?
C41 C40 H40A 110.2 . . ?
H40 C40 H40A 108.5 . . ?
C40 C41 H41 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C43 C42 N2 115.0(3) . . ?
C43 C42 H42 108.5 . . ?
N2 C42 H42 108.5 . . ?
C43 C42 H42A 108.5 . . ?
N2 C42 H42A 108.5 . . ?
H42 C42 H42A 107.5 . . ?
C44 C43 C42 110.9(4) . . ?
C44 C43 H43 109.5 . . ?
C42 C43 H43 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
H43 C43 H43A 108.0 . . ?
C43 C44 H44 109.5 . . ?
C43 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C36 N2 C42 111.1(3) . . ?
C36 N2 C33 108.8(3) . . ?
C42 N2 C33 109.5(3) . . ?
C36 N2 C39 107.8(3) . . ?
C42 N2 C39 108.8(3) . . ?
C33 N2 C39 110.8(3) . . ?

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
C4 C1 C5 C14 -2.4(5) . . . . ?
C2 C1 C5 C14 -121.5(4) . . . . ?
C3 C1 C5 C14 117.0(4) . . . . ?
C4 C1 C5 C6 178.0(4) . . . . ?
C2 C1 C5 C6 59.0(5) . . . . ?
C3 C1 C5 C6 -62.6(5) . . . . ?
C14 C5 C6 O1 -173.1(4) . . . . ?
C1 C5 C6 O1 6.5(6) . . . . ?
C14 C5 C6 C7 6.8(5) . . . . ?
C1 C5 C6 C7 -173.6(3) . . . . ?
O1 C6 C7 C12 173.6(4) . . . . ?
C5 C6 C7 C12 -6.3(5) . . . . ?
O1 C6 C7 C8 -5.3(5) . . . . ?
C5 C6 C7 C8 174.8(3) . . . . ?
C12 C7 C8 C9 -113.9(4) . . . . ?
C6 C7 C8 C9 65.0(4) . . . . ?
C12 C7 C8 C11 5.6(5) . . . . ?
C6 C7 C8 C11 -175.5(3) . . . . ?
C12 C7 C8 C10 123.7(4) . . . . ?
C6 C7 C8 C10 -57.4(4) . . . . ?
C6 C7 C12 C13 1.3(5) . . . . ?
C8 C7 C12 C13 -179.8(3) . . . . ?
C7 C12 C13 C15 -177.8(3) . . . . ?
C7 C12 C13 C14 3.2(5) . . . . ?
C6 C5 C14 C13 -2.3(6) . . . . ?
C1 C5 C14 C13 178.2(3) . . . . ?
C15 C13 C14 C5 178.4(4) . . . . ?
C12 C13 C14 C5 -2.7(5) . . . . ?
C14 C13 C15 N1 175.2(3) . . . . ?
C12 C13 C15 N1 -3.6(5) . . . . ?
C14 C13 C15 C16 -6.4(6) . . . . ?
C12 C13 C15 C16 174.7(4) . . . . ?
N1 C15 C16 C17 0.2(4) . . . . ?
C13 C15 C16 C17 -178.3(4) . . . . ?
N1 C15 C16 Br1 179.4(3) . . . . ?
C13 C15 C16 Br1 0.9(6) . . . . ?
C15 C16 C17 C18 -1.6(4) . . . . ?
Br1 C16 C17 C18 179.1(2) . . . . ?
C15 C16 C17 Br2 179.5(2) . . . . ?
Br1 C16 C17 Br2 0.3(5) . . . . ?
C16 C17 C18 N1 2.6(4) . . . . ?
Br2 C17 C18 N1 -178.7(3) . . . . ?
C16 C17 C18 C19 -174.6(4) . . . . ?
Br2 C17 C18 C19 4.1(6) . . . . ?
N1 C18 C19 C32 169.5(3) . . . . ?
C17 C18 C19 C32 -13.6(6) . . . . ?
N1 C18 C19 C20 -11.1(5) . . . . ?
C17 C18 C19 C20 165.8(3) . . . . ?
C18 C19 C20 C21 178.8(3) . . . . ?
C32 C19 C20 C21 -1.8(5) . . . . ?
C19 C20 C21 C26 -3.6(5) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C20 C21 C22 C24 110.0(4) . . . . ?
C26 C21 C22 C24 -67.3(4) . . . . ?
C20 C21 C22 C23 -9.9(5) . . . . ?
C26 C21 C22 C23 172.7(3) . . . . ?
C20 C21 C22 C25 -129.0(4) . . . . ?
C26 C21 C22 C25 53.6(4) . . . . ?
C20 C21 C26 O2 -172.4(3) . . . . ?
C22 C21 C26 O2 5.0(5) . . . . ?
C20 C21 C26 C27 7.6(5) . . . . ?
C22 C21 C26 C27 -175.0(3) . . . . ?
O2 C26 C27 C32 173.7(3) . . . . ?
C21 C26 C27 C32 -6.2(5) . . . . ?
O2 C26 C27 C28 -5.5(5) . . . . ?
C21 C26 C27 C28 174.6(3) . . . . ?
C32 C27 C28 C31 3.9(5) . . . . ?
C26 C27 C28 C31 -176.9(3) . . . . ?
C32 C27 C28 C29 123.5(4) . . . . ?
C26 C27 C28 C29 -57.3(4) . . . . ?
C32 C27 C28 C30 -115.1(4) . . . . ?
C26 C27 C28 C30 64.1(4) . . . . ?
C26 C27 C32 C19 0.8(5) . . . . ?
C28 C27 C32 C19 -179.9(3) . . . . ?
C18 C19 C32 C27 -177.3(3) . . . . ?
C20 C19 C32 C27 3.3(5) . . . . ?
C19 C18 N1 C15 175.0(3) . . . . ?
C17 C18 N1 C15 -2.5(4) . . . . ?
C13 C15 N1 C18 -179.9(3) . . . . ?
C16 C15 N1 C18 1.5(4) . . . . ?
N2 C33 C34 C35 168.3(4) . . . . ?
N2 C36 C37 C38 -176.4(3) . . . . ?
N2 C39 C40 C41 -173.4(3) . . . . ?
N2 C42 C43 C44 172.7(4) . . . . ?
C37 C36 N2 C42 58.8(4) . . . . ?
C37 C36 N2 C33 -61.8(4) . . . . ?
C37 C36 N2 C39 178.0(3) . . . . ?
C43 C42 N2 C36 55.3(5) . . . . ?
C43 C42 N2 C33 175.5(4) . . . . ?
C43 C42 N2 C39 -63.3(5) . . . . ?
C34 C33 N2 C36 -175.7(3) . . . . ?
C34 C33 N2 C42 62.7(4) . . . . ?
C34 C33 N2 C39 -57.3(4) . . . . ?
C40 C39 N2 C36 72.1(4) . . . . ?
C40 C39 N2 C42 -167.2(3) . . . . ?
C40 C39 N2 C33 -46.8(4) . . . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.088

