# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1949528'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-10-09 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 N2 O4'
_chemical_formula_weight         654.73
_chemical_oxdiff_usercomment     'Bolong bPDI-1 from DCB MeOH'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1082(14)
_cell_length_b                   6.9749(5)
_cell_length_c                   21.5434(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.839(5)
_cell_angle_gamma                90
_cell_volume                     3239.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    1622
_cell_measurement_theta_min      5.0830
_cell_measurement_theta_max      64.3730

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.684
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.498
_oxdiff_exptl_absorpt_empirical_full_max 3.423
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15482
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.102
_diffrn_reflns_theta_max         70.343
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             5603
_reflns_number_gt                3232
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.0796P)²+5.3185P] 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         5603
_refine_ls_number_parameters     482
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2186
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.3288(2) 0.8829(7) 0.46022(19) 0.0343(10) Uani 1 1 d . . . . .
C2 C 0.3391(2) 0.9247(7) 0.52493(19) 0.0375(11) Uani 1 1 d . . . . .
H2 H 0.306111 0.920289 0.545201 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3974(2) 0.9724(7) 0.5594(2) 0.0372(11) Uani 1 1 d . . . . .
H3 H 0.402644 0.996871 0.602698 0.045 Uiso 1 1 calc R U . . .
C4 C 0.4489(2) 0.9855(6) 0.53205(19) 0.0344(10) Uani 1 1 d . . . . .
C5 C 0.4390(2) 0.9474(7) 0.46442(19) 0.0339(10) Uani 1 1 d . . . . .
C6 C 0.48948(19) 0.9624(7) 0.43325(19) 0.0331(10) Uani 1 1 d . . . . .
C7 C 0.4765(2) 0.9246(7) 0.3672(2) 0.0363(11) Uani 1 1 d . . . . .
H7 H 0.508099 0.936781 0.345249 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4184(2) 0.8701(7) 0.3347(2) 0.0368(11) Uani 1 1 d . . . . .
H8 H 0.411735 0.844977 0.291300 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3695(2) 0.8516(7) 0.3647(2) 0.0355(11) Uani 1 1 d . . . . .
C10 C 0.3798(2) 0.8954(7) 0.43030(19) 0.0346(11) Uani 1 1 d . . . . .
C11 C 0.2666(2) 0.8323(7) 0.4246(2) 0.0384(11) Uani 1 1 d . . . . .
C12 C 0.3092(2) 0.7863(7) 0.3285(2) 0.0363(11) Uani 1 1 d . . . . .
C13 C 0.1994(2) 0.7310(7) 0.3219(2) 0.0381(11) Uani 1 1 d . . . . .
C14 C 0.1732(2) 0.5560(7) 0.3316(2) 0.0422(12) Uani 1 1 d . . . . .
H14 H 0.193671 0.474427 0.363581 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1170(2) 0.5030(8) 0.2939(2) 0.0443(12) Uani 1 1 d . . . . .
H15 H 0.099923 0.384830 0.300312 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0854(2) 0.6245(8) 0.2461(2) 0.0448(12) Uani 1 1 d . . . . .
C17 C 0.1127(2) 0.7993(8) 0.2375(2) 0.0449(12) Uani 1 1 d . . . . .
H17 H 0.092471 0.881220 0.205501 0.054 Uiso 1 1 calc R U . . .
C18 C 0.1692(2) 0.8549(8) 0.2752(2) 0.0427(12) Uani 1 1 d . . . . .
H18 H 0.186388 0.973228 0.269228 0.051 Uiso 1 1 calc R U . . .
C19 C 0.0232(2) 0.5681(8) 0.2044(2) 0.0489(13) Uani 1 1 d . . . . .
H19A H 0.005837 0.678249 0.179129 0.059 Uiso 1 1 calc R U . . .
H19B H -0.004822 0.534841 0.231580 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0262(3) 0.4010(8) 0.1599(2) 0.0569(15) Uani 1 1 d . . . . .
H20A H 0.043059 0.290065 0.185044 0.068 Uiso 1 1 calc R U . . .
H20B H 0.054301 0.433498 0.132755 0.068 Uiso 1 1 calc R U . . .
C21 C -0.0368(3) 0.3488(9) 0.1183(2) 0.0646(17) Uani 1 1 d . . . . .
H21A H -0.032199 0.232088 0.095290 0.078 Uiso 1 1 calc R U . . .
H21B H -0.064988 0.321211 0.145802 0.078 Uiso 1 1 calc R U . . .
C22 C -0.0659(3) 0.4995(9) 0.0709(3) 0.0676(17) Uani 1 1 d . . . . .
H22A H -0.072039 0.614754 0.093052 0.101 Uiso 1 1 calc R U . . .
H22B H -0.105200 0.453996 0.046949 0.101 Uiso 1 1 calc R U . . .
H22C H -0.039095 0.525622 0.042461 0.101 Uiso 1 1 calc R U . . .
C23 C 0.5543(2) 0.9000(7) 0.17504(19) 0.0331(10) Uani 1 1 d . . . . .
C24 C 0.4937(2) 0.9458(7) 0.17099(19) 0.0359(11) Uani 1 1 d . . . . .
H24 H 0.478226 0.946035 0.207772 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4542(2) 0.9924(7) 0.1130(2) 0.0373(11) Uani 1 1 d . . . . .
H25 H 0.412973 1.022339 0.111563 0.045 Uiso 1 1 calc R U . . .
C26 C 0.47621(19) 0.9944(6) 0.05689(18) 0.0306(10) Uani 1 1 d . . . . .
C27 C 0.53910(19) 0.9506(6) 0.06028(19) 0.0313(10) Uani 1 1 d . . . . .
C28 C 0.5649(2) 0.9540(7) 0.00443(19) 0.0335(10) Uani 1 1 d . . . . .
C29 C 0.62664(19) 0.9089(7) 0.01067(19) 0.0346(11) Uani 1 1 d . . . . .
H29 H 0.643606 0.914486 -0.025113 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6643(2) 0.8557(7) 0.0684(2) 0.0362(11) Uani 1 1 d . . . . .
H30 H 0.705545 0.823721 0.070532 0.043 Uiso 1 1 calc R U . . .
C31 C 0.6409(2) 0.8498(6) 0.12323(19) 0.0334(10) Uani 1 1 d . . . . .
C32 C 0.5786(2) 0.8978(7) 0.11923(19) 0.0331(10) Uani 1 1 d . . . . .
C33 C 0.5955(2) 0.8508(7) 0.2370(2) 0.0365(11) Uani 1 1 d . . . . .
C34 C 0.6811(2) 0.7845(7) 0.18356(18) 0.0336(10) Uani 1 1 d . . . . .
C35 C 0.6955(2) 0.7527(7) 0.29978(18) 0.0360(11) Uani 1 1 d . . . . .
C36 C 0.6910(2) 0.5758(7) 0.32638(19) 0.0370(11) Uani 1 1 d . . . . .
H36 H 0.664642 0.482523 0.304377 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7269(2) 0.5392(8) 0.3871(2) 0.0440(12) Uani 1 1 d . . . . .
H37 H 0.723833 0.420236 0.405709 0.053 Uiso 1 1 calc R U . . .
C38 C 0.7670(2) 0.6755(7) 0.42060(19) 0.0385(12) Uani 1 1 d . . . . .
C39 C 0.7713(2) 0.8512(7) 0.3918(2) 0.0430(12) Uani 1 1 d . . . . .
H39 H 0.798226 0.943992 0.413298 0.052 Uiso 1 1 calc R U . . .
C40 C 0.7357(2) 0.8907(7) 0.3310(2) 0.0395(11) Uani 1 1 d . . . . .
H40 H 0.739024 1.008564 0.311802 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8072(2) 0.6322(8) 0.4855(2) 0.0488(13) Uani 0.642(11) 1 d . . P A 1
H41A H 0.808069 0.743438 0.512676 0.059 Uiso 0.642(11) 1 calc R U P A 1
H41B H 0.789060 0.526810 0.504441 0.059 Uiso 0.642(11) 1 calc R U P A 1
C42 C 0.8728(5) 0.5803(15) 0.4827(5) 0.053(3) Uani 0.642(11) 1 d D . P A 1
H42A H 0.897368 0.562560 0.525553 0.063 Uiso 0.642(11) 1 calc R U P A 1
H42B H 0.890977 0.684469 0.463191 0.063 Uiso 0.642(11) 1 calc R U P A 1
C43 C 0.8745(4) 0.3962(14) 0.4443(4) 0.058(3) Uani 0.642(11) 1 d D . P A 1
H43A H 0.855811 0.292806 0.463619 0.070 Uiso 0.642(11) 1 calc R U P A 1
H43B H 0.849913 0.414683 0.401407 0.070 Uiso 0.642(11) 1 calc R U P A 1
C44 C 0.9403(8) 0.339(3) 0.4409(16) 0.066(6) Uani 0.642(11) 1 d D U P A 1
H44A H 0.958764 0.440014 0.421146 0.099 Uiso 0.642(11) 1 calc R U P A 1
H44B H 0.938943 0.223767 0.416206 0.099 Uiso 0.642(11) 1 calc R U P A 1
H44C H 0.964502 0.317064 0.483099 0.099 Uiso 0.642(11) 1 calc R U P A 1
C41A C 0.8072(2) 0.6322(8) 0.4855(2) 0.0488(13) Uani 0.358(11) 1 d . . P A 2
H41C H 0.781655 0.585970 0.513551 0.059 Uiso 0.358(11) 1 calc R U P A 2
H41D H 0.828016 0.748164 0.503808 0.059 Uiso 0.358(11) 1 calc R U P A 2
C42A C 0.8570(7) 0.475(3) 0.4791(7) 0.043(5) Uani 0.358(11) 1 d D . P A 2
H42C H 0.879397 0.437413 0.521256 0.052 Uiso 0.358(11) 1 calc R U P A 2
H42D H 0.835822 0.362797 0.458278 0.052 Uiso 0.358(11) 1 calc R U P A 2
C43A C 0.9032(5) 0.547(2) 0.4410(5) 0.039(4) Uani 0.358(11) 1 d D . P A 2
H43C H 0.880740 0.586764 0.399003 0.047 Uiso 0.358(11) 1 calc R U P A 2
H43D H 0.924811 0.658442 0.462112 0.047 Uiso 0.358(11) 1 calc R U P A 2
C44A C 0.9506(18) 0.395(5) 0.434(3) 0.064(8) Uani 0.358(11) 1 d D U P A 2
H44D H 0.977357 0.369663 0.474766 0.096 Uiso 0.358(11) 1 calc R U P A 2
H44E H 0.974889 0.439319 0.405062 0.096 Uiso 0.358(11) 1 calc R U P A 2
H44F H 0.929429 0.278870 0.417670 0.096 Uiso 0.358(11) 1 calc R U P A 2
N1 N 0.25960(16) 0.7835(6) 0.35936(16) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.65573(16) 0.7969(6) 0.23818(15) 0.0357(9) Uani 1 1 d . . . . .
O1 O 0.22149(14) 0.8283(5) 0.44835(14) 0.0472(9) Uani 1 1 d . . . . .
O2 O 0.30126(14) 0.7316(5) 0.27340(13) 0.0416(8) Uani 1 1 d . . . . .
O3 O 0.57734(14) 0.8587(5) 0.28660(13) 0.0492(9) Uani 1 1 d . . . . .
O4 O 0.73316(14) 0.7243(5) 0.18790(13) 0.0389(8) 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 C2 1.392(6) . ?
C1 C10 1.421(6) . ?
C1 C11 1.460(6) . ?
C2 C3 1.377(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.447(6) 3_676 ?
C4 C5 1.449(5) . ?
C5 C10 1.400(6) . ?
C5 C6 1.428(6) . ?
C6 C7 1.412(6) . ?
C7 C8 1.374(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(6) . ?
C9 C12 1.459(6) . ?
C11 O1 1.218(5) . ?
C11 N1 1.421(5) . ?
C12 O2 1.222(5) . ?
C12 N1 1.403(5) . ?
C13 C18 1.380(6) . ?
C13 C14 1.386(7) . ?
C13 N1 1.442(6) . ?
C14 C15 1.375(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(7) . ?
C16 C19 1.518(7) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.520(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.523(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.507(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.361(6) . ?
C23 C32 1.422(5) . ?
C23 C33 1.479(6) . ?
C24 C25 1.394(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.410(6) . ?
C26 C28 1.472(6) 3_675 ?
C27 C32 1.421(6) . ?
C27 C28 1.441(5) . ?
C28 C29 1.378(6) . ?
C29 C30 1.385(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.402(6) . ?
C31 C34 1.474(6) . ?
C33 O3 1.225(5) . ?
C33 N2 1.377(5) . ?
C34 O4 1.208(5) . ?
C34 N2 1.415(5) . ?
C35 C36 1.374(7) . ?
C35 C40 1.379(6) . ?
C35 N2 1.453(5) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(7) . ?
C37 H37 0.9300 . ?
C38 C39 1.386(7) . ?
C38 C41A 1.512(6) . ?
C38 C41 1.512(6) . ?
C39 C40 1.399(6) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.508(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.532(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.526(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C41A C42A 1.579(19) . ?
C41A H41C 0.9700 . ?
C41A H41D 0.9700 . ?
C42A C43A 1.532(9) . ?
C42A H42C 0.9700 . ?
C42A H42D 0.9700 . ?
C43A C44A 1.524(10) . ?
C43A H43C 0.9700 . ?
C43A H43D 0.9700 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?

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 C10 118.1(4) . . ?
C2 C1 C11 120.1(4) . . ?
C10 C1 C11 121.7(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.8(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C6 124.1(4) . 3_676 ?
C3 C4 C5 117.2(4) . . ?
C6 C4 C5 118.7(4) 3_676 . ?
C10 C5 C6 120.6(4) . . ?
C10 C5 C4 119.3(4) . . ?
C6 C5 C4 120.0(4) . . ?
C7 C6 C5 117.1(4) . . ?
C7 C6 C4 121.6(4) . 3_676 ?
C5 C6 C4 121.3(4) . 3_676 ?
C8 C7 C6 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C12 119.8(4) . . ?
C10 C9 C12 121.7(4) . . ?
C5 C10 C9 120.3(4) . . ?
C5 C10 C1 121.5(4) . . ?
C9 C10 C1 118.2(4) . . ?
O1 C11 N1 119.3(4) . . ?
O1 C11 C1 123.2(4) . . ?
N1 C11 C1 117.4(4) . . ?
O2 C12 N1 119.8(4) . . ?
O2 C12 C9 122.2(4) . . ?
N1 C12 C9 118.0(4) . . ?
C18 C13 C14 120.7(4) . . ?
C18 C13 N1 119.1(4) . . ?
C14 C13 N1 120.2(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 118.0(4) . . ?
C17 C16 C19 120.7(5) . . ?
C15 C16 C19 121.3(5) . . ?
C18 C17 C16 121.9(5) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C13 C18 C17 118.7(5) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C16 C19 C20 114.3(4) . . ?
C16 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C16 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 113.1(5) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 115.4(5) . . ?
C22 C21 H21A 108.4 . . ?
C20 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C20 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C32 120.0(4) . . ?
C24 C23 C33 120.9(4) . . ?
C32 C23 C33 119.1(4) . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 118.7(4) . . ?
C25 C26 C28 121.0(4) . 3_675 ?
C27 C26 C28 120.3(3) . 3_675 ?
C26 C27 C32 120.4(3) . . ?
C26 C27 C28 121.4(4) . . ?
C32 C27 C28 118.2(4) . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 C26 122.9(4) . 3_675 ?
C27 C28 C26 118.3(4) . 3_675 ?
C28 C29 C30 122.2(4) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C31 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 119.1(4) . . ?
C30 C31 C34 119.5(4) . . ?
C32 C31 C34 121.3(4) . . ?
C31 C32 C27 121.1(4) . . ?
C31 C32 C23 120.1(4) . . ?
C27 C32 C23 118.7(4) . . ?
O3 C33 N2 119.9(4) . . ?
O3 C33 C23 121.4(4) . . ?
N2 C33 C23 118.7(3) . . ?
O4 C34 N2 120.3(4) . . ?
O4 C34 C31 123.6(4) . . ?
N2 C34 C31 116.2(4) . . ?
C36 C35 C40 121.5(4) . . ?
C36 C35 N2 119.1(4) . . ?
C40 C35 N2 119.4(4) . . ?
C35 C36 C37 118.5(5) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 118.2(4) . . ?
C39 C38 C41A 120.3(5) . . ?
C37 C38 C41A 121.4(5) . . ?
C39 C38 C41 120.3(5) . . ?
C37 C38 C41 121.4(5) . . ?
C38 C39 C40 120.9(5) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119.1(5) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C38 112.6(5) . . ?
C42 C41 H41A 109.1 . . ?
C38 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C38 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 111.2(8) . . ?
C41 C42 H42A 109.4 . . ?
C43 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C44 C43 C42 112.5(12) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C41A C42A 109.6(7) . . ?
C38 C41A H41C 109.7 . . ?
C42A C41A H41C 109.7 . . ?
C38 C41A H41D 109.7 . . ?
C42A C41A H41D 109.7 . . ?
H41C C41A H41D 108.2 . . ?
C43A C42A C41A 112.4(12) . . ?
C43A C42A H42C 109.1 . . ?
C41A C42A H42C 109.1 . . ?
C43A C42A H42D 109.1 . . ?
C41A C42A H42D 109.1 . . ?
H42C C42A H42D 107.9 . . ?
C44A C43A C42A 112(2) . . ?
C44A C43A H43C 109.1 . . ?
C42A C43A H43C 109.1 . . ?
C44A C43A H43D 109.1 . . ?
C42A C43A H43D 109.1 . . ?
H43C C43A H43D 107.9 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C12 N1 C11 122.7(4) . . ?
C12 N1 C13 117.4(3) . . ?
C11 N1 C13 119.9(3) . . ?
C33 N2 C34 124.2(3) . . ?
C33 N2 C35 117.5(3) . . ?
C34 N2 C35 118.3(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
C10 C1 C2 C3 -1.5(7) . . . . ?
C11 C1 C2 C3 179.9(4) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C2 C3 C4 C6 179.2(4) . . . 3_676 ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C10 -1.5(6) . . . . ?
C6 C4 C5 C10 179.5(4) 3_676 . . . ?
C3 C4 C5 C6 178.6(4) . . . . ?
C6 C4 C5 C6 -0.3(7) 3_676 . . . ?
C10 C5 C6 C7 0.6(7) . . . . ?
C4 C5 C6 C7 -179.6(4) . . . . ?
C10 C5 C6 C4 -179.5(4) . . . 3_676 ?
C4 C5 C6 C4 0.3(7) . . . 3_676 ?
C5 C6 C7 C8 -1.9(7) . . . . ?
C4 C6 C7 C8 178.2(4) 3_676 . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C7 C8 C9 C12 -177.7(4) . . . . ?
C6 C5 C10 C9 1.8(7) . . . . ?
C4 C5 C10 C9 -178.0(4) . . . . ?
C6 C5 C10 C1 -178.9(4) . . . . ?
C4 C5 C10 C1 1.3(7) . . . . ?
C8 C9 C10 C5 -3.0(7) . . . . ?
C12 C9 C10 C5 176.4(4) . . . . ?
C8 C9 C10 C1 177.7(4) . . . . ?
C12 C9 C10 C1 -2.9(7) . . . . ?
C2 C1 C10 C5 0.2(7) . . . . ?
C11 C1 C10 C5 178.9(4) . . . . ?
C2 C1 C10 C9 179.5(4) . . . . ?
C11 C1 C10 C9 -1.9(7) . . . . ?
C2 C1 C11 O1 1.8(7) . . . . ?
C10 C1 C11 O1 -176.8(5) . . . . ?
C2 C1 C11 N1 -177.4(4) . . . . ?
C10 C1 C11 N1 4.0(7) . . . . ?
C8 C9 C12 O2 6.1(7) . . . . ?
C10 C9 C12 O2 -173.2(4) . . . . ?
C8 C9 C12 N1 -175.2(4) . . . . ?
C10 C9 C12 N1 5.4(7) . . . . ?
C18 C13 C14 C15 0.9(7) . . . . ?
N1 C13 C14 C15 -177.2(4) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C17 0.6(7) . . . . ?
C14 C15 C16 C19 -179.7(4) . . . . ?
C15 C16 C17 C18 -0.8(7) . . . . ?
C19 C16 C17 C18 179.5(4) . . . . ?
C14 C13 C18 C17 -1.1(7) . . . . ?
N1 C13 C18 C17 177.0(4) . . . . ?
C16 C17 C18 C13 1.1(7) . . . . ?
C17 C16 C19 C20 112.2(5) . . . . ?
C15 C16 C19 C20 -67.4(6) . . . . ?
C16 C19 C20 C21 -179.5(4) . . . . ?
C19 C20 C21 C22 65.3(7) . . . . ?
C32 C23 C24 C25 -0.4(7) . . . . ?
C33 C23 C24 C25 -180.0(4) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C24 C25 C26 C28 -179.1(4) . . . 3_675 ?
C25 C26 C27 C32 2.5(7) . . . . ?
C28 C26 C27 C32 -179.0(4) 3_675 . . . ?
C25 C26 C27 C28 -178.7(4) . . . . ?
C28 C26 C27 C28 -0.3(7) 3_675 . . . ?
C26 C27 C28 C29 -179.7(4) . . . . ?
C32 C27 C28 C29 -1.0(6) . . . . ?
C26 C27 C28 C26 0.3(7) . . . 3_675 ?
C32 C27 C28 C26 179.0(4) . . . 3_675 ?
C27 C28 C29 C30 1.7(7) . . . . ?
C26 C28 C29 C30 -178.3(4) 3_675 . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C29 C30 C31 C34 177.3(4) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
C34 C31 C32 C27 -176.5(4) . . . . ?
C30 C31 C32 C23 -177.5(4) . . . . ?
C34 C31 C32 C23 5.4(7) . . . . ?
C26 C27 C32 C31 178.6(4) . . . . ?
C28 C27 C32 C31 -0.1(7) . . . . ?
C26 C27 C32 C23 -3.3(7) . . . . ?
C28 C27 C32 C23 177.9(4) . . . . ?
C24 C23 C32 C31 -179.7(4) . . . . ?
C33 C23 C32 C31 -0.1(7) . . . . ?
C24 C23 C32 C27 2.2(7) . . . . ?
C33 C23 C32 C27 -178.2(4) . . . . ?
C24 C23 C33 O3 -3.6(7) . . . . ?
C32 C23 C33 O3 176.9(4) . . . . ?
C24 C23 C33 N2 177.0(4) . . . . ?
C32 C23 C33 N2 -2.5(7) . . . . ?
C30 C31 C34 O4 -4.4(7) . . . . ?
C32 C31 C34 O4 172.6(4) . . . . ?
C30 C31 C34 N2 175.1(4) . . . . ?
C32 C31 C34 N2 -7.8(6) . . . . ?
C40 C35 C36 C37 1.9(6) . . . . ?
N2 C35 C36 C37 -176.3(4) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C36 C37 C38 C41A -177.9(4) . . . . ?
C36 C37 C38 C41 -177.9(4) . . . . ?
C37 C38 C39 C40 0.7(7) . . . . ?
C41A C38 C39 C40 178.0(4) . . . . ?
C41 C38 C39 C40 178.0(4) . . . . ?
C36 C35 C40 C39 -1.8(7) . . . . ?
N2 C35 C40 C39 176.4(4) . . . . ?
C38 C39 C40 C35 0.5(7) . . . . ?
C39 C38 C41 C42 -78.3(7) . . . . ?
C37 C38 C41 C42 99.0(7) . . . . ?
C38 C41 C42 C43 -63.0(10) . . . . ?
C41 C42 C43 C44 -179.6(14) . . . . ?
C39 C38 C41A C42A -110.6(7) . . . . ?
C37 C38 C41A C42A 66.7(8) . . . . ?
C38 C41A C42A C43A 65.4(13) . . . . ?
C41A C42A C43A C44A -179(3) . . . . ?
O2 C12 N1 C11 175.5(4) . . . . ?
C9 C12 N1 C11 -3.2(6) . . . . ?
O2 C12 N1 C13 -5.4(7) . . . . ?
C9 C12 N1 C13 175.9(4) . . . . ?
O1 C11 N1 C12 179.4(4) . . . . ?
C1 C11 N1 C12 -1.3(7) . . . . ?
O1 C11 N1 C13 0.3(7) . . . . ?
C1 C11 N1 C13 179.6(4) . . . . ?
C18 C13 N1 C12 -69.3(6) . . . . ?
C14 C13 N1 C12 108.9(5) . . . . ?
C18 C13 N1 C11 109.9(5) . . . . ?
C14 C13 N1 C11 -72.0(6) . . . . ?
O3 C33 N2 C34 -179.6(4) . . . . ?
C23 C33 N2 C34 -0.2(7) . . . . ?
O3 C33 N2 C35 -0.5(7) . . . . ?
C23 C33 N2 C35 178.9(4) . . . . ?
O4 C34 N2 C33 -175.2(4) . . . . ?
C31 C34 N2 C33 5.2(6) . . . . ?
O4 C34 N2 C35 5.6(7) . . . . ?
C31 C34 N2 C35 -173.9(4) . . . . ?
C36 C35 N2 C33 80.3(5) . . . . ?
C40 C35 N2 C33 -97.9(5) . . . . ?
C36 C35 N2 C34 -100.5(5) . . . . ?
C40 C35 N2 C34 81.3(5) . . . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1949530'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H82 N2 O4'
_chemical_formula_weight         991.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.5770(11)
_cell_length_b                   27.722(6)
_cell_length_c                   18.567(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.05(3)
_cell_angle_gamma                90
_cell_volume                     2859.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    8630
_cell_measurement_theta_min      1.4
_cell_measurement_theta_max      32.3

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.070
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.710918
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51069
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.469
_diffrn_reflns_theta_max         32.334
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8608
_reflns_number_gt                6523
_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       'AS QEGUI'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)+(0.1177P)²+0.4417P] 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         8608
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2556(2) 0.17996(5) 0.47279(6) 0.0294(2) Uani 1 1 d . . . . .
C2 C 0.2669(2) 0.12676(4) 0.47141(6) 0.0270(2) Uani 1 1 d . . . . .
C3 C 0.0904(2) 0.10051(4) 0.43042(6) 0.0277(2) Uani 1 1 d . . . . .
C4 C 0.1157(2) 0.05034(4) 0.42657(6) 0.0289(2) Uani 1 1 d . . . . .
H4 H -0.001642 0.032983 0.398865 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3047(2) 0.02535(4) 0.46156(6) 0.0272(2) Uani 1 1 d . . . . .
C6 C 0.4794(2) 0.05154(4) 0.50601(6) 0.0264(2) Uani 1 1 d . . . . .
C7 C 0.6736(2) 0.02720(4) 0.54486(6) 0.0270(2) Uani 1 1 d . . . . .
C8 C 0.8389(2) 0.05406(4) 0.58729(6) 0.0291(2) Uani 1 1 d . . . . .
H8 H 0.964918 0.037918 0.613138 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8279(2) 0.10418(4) 0.59366(6) 0.0275(2) Uani 1 1 d . . . . .
C10 C 0.6374(2) 0.12856(4) 0.55580(6) 0.0270(2) Uani 1 1 d . . . . .
C11 C 0.4606(2) 0.10254(4) 0.51133(6) 0.0263(2) Uani 1 1 d . . . . .
C12 C 0.6186(2) 0.18163(5) 0.56063(6) 0.0285(2) Uani 1 1 d . . . . .
C13 C -0.1271(2) 0.12117(5) 0.38715(6) 0.0293(2) Uani 1 1 d . . . . .
H13A H -0.181177 0.149757 0.411132 0.035 Uiso 1 1 calc R U . . .
H13B H -0.256742 0.097733 0.384490 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0676(2) 0.13421(5) 0.31101(6) 0.0292(2) Uani 1 1 d . . . . .
H14A H -0.001743 0.105882 0.289247 0.035 Uiso 1 1 calc R U . . .
H14B H 0.057108 0.158704 0.314599 0.035 Uiso 1 1 calc R U . . .
C15 C -0.2790(2) 0.15277(5) 0.26036(7) 0.0346(3) Uani 1 1 d . . . . .
C16 C -0.1807(3) 0.16580(7) 0.18871(8) 0.0457(4) Uani 1 1 d . . . . .
H16A H -0.307918 0.178843 0.156279 0.069 Uiso 1 1 calc R U . . .
H16B H -0.117184 0.137387 0.167728 0.069 Uiso 1 1 calc R U . . .
H16C H -0.055101 0.189345 0.197039 0.069 Uiso 1 1 calc R U . . .
C17 C -0.3909(3) 0.19715(6) 0.29148(9) 0.0516(4) Uani 1 1 d . . . . .
H17A H -0.512731 0.209852 0.256874 0.077 Uiso 1 1 calc R U . . .
H17B H -0.268824 0.221122 0.302311 0.077 Uiso 1 1 calc R U . . .
H17C H -0.461990 0.188558 0.334947 0.077 Uiso 1 1 calc R U . . .
C18 C -0.4691(3) 0.11371(7) 0.24654(8) 0.0463(4) Uani 1 1 d . . . . .
H18A H -0.530365 0.104778 0.291388 0.069 Uiso 1 1 calc R U . . .
H18B H -0.398536 0.086004 0.225682 0.069 Uiso 1 1 calc R U . . .
H18C H -0.598300 0.125703 0.213830 0.069 Uiso 1 1 calc R U . . .
C19 C 1.0250(2) 0.12698(5) 0.64325(6) 0.0290(2) Uani 1 1 d . . . . .
H19A H 1.067186 0.158061 0.623942 0.035 Uiso 1 1 calc R U . . .
H19B H 1.167061 0.106653 0.645753 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9436(2) 0.13369(5) 0.71918(6) 0.0291(2) Uani 1 1 d . . . . .
H20A H 0.880684 0.103191 0.734842 0.035 Uiso 1 1 calc R U . . .
H20B H 0.812399 0.156771 0.716398 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1382(2) 0.15099(5) 0.77700(7) 0.0331(3) Uani 1 1 d . . . . .
C22 C 1.0143(3) 0.16124(6) 0.84559(7) 0.0397(3) Uani 1 1 d . . . . .
H22A H 0.944277 0.132029 0.861962 0.060 Uiso 1 1 calc R U . . .
H22B H 0.890276 0.184914 0.835376 0.060 Uiso 1 1 calc R U . . .
H22C H 1.130376 0.173229 0.882515 0.060 Uiso 1 1 calc R U . . .
C23 C 1.2564(3) 0.19710(6) 0.75341(9) 0.0472(4) Uani 1 1 d . . . . .
H23A H 1.134665 0.220688 0.739885 0.071 Uiso 1 1 calc R U . . .
H23B H 1.346431 0.190392 0.712801 0.071 Uiso 1 1 calc R U . . .
H23C H 1.362812 0.209344 0.792634 0.071 Uiso 1 1 calc R U . . .
C24 C 1.3288(3) 0.11216(6) 0.79343(8) 0.0419(3) Uani 1 1 d . . . . .
H24A H 1.445045 0.123261 0.830976 0.063 Uiso 1 1 calc R U . . .
H24B H 1.407724 0.105462 0.750629 0.063 Uiso 1 1 calc R U . . .
H24C H 1.253510 0.083299 0.809039 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4262(2) 0.25575(5) 0.51763(6) 0.0282(2) Uani 1 1 d . . . . .
C26 C 0.2433(2) 0.27858(5) 0.54966(6) 0.0298(2) Uani 1 1 d . . . . .
H26 H 0.126213 0.260665 0.570340 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2361(2) 0.32861(4) 0.55066(6) 0.0298(2) Uani 1 1 d . . . . .
H27 H 0.111544 0.344125 0.571540 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4117(2) 0.35593(5) 0.52101(6) 0.0295(2) Uani 1 1 d . . . . .
C29 C 0.5931(2) 0.33168(5) 0.48876(6) 0.0303(2) Uani 1 1 d . . . . .
H29 H 0.711484 0.349389 0.468331 0.036 Uiso 1 1 calc R U . . .
C30 C 0.6010(2) 0.28190(5) 0.48646(6) 0.0296(2) Uani 1 1 d . . . . .
H30 H 0.722131 0.266208 0.464250 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4159(3) 0.41023(5) 0.52385(8) 0.0369(3) Uani 1 1 d . . . . .
H31A H 0.398529 0.422304 0.474634 0.044 Uiso 1 1 calc R U . . .
H31B H 0.572933 0.420272 0.545222 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2266(3) 0.43412(5) 0.56527(8) 0.0378(3) Uani 1 1 d . . . . .
H32A H 0.225720 0.418850 0.612255 0.045 Uiso 1 1 calc R U . . .
H32B H 0.069728 0.429077 0.539472 0.045 Uiso 1 1 calc R U . . .
C33 C 0.2679(4) 0.48781(6) 0.57579(12) 0.0550(4) Uani 1 1 d . . . . .
H33A H 0.430572 0.493023 0.597432 0.066 Uiso 1 1 calc R U . . .
H33B H 0.253467 0.503520 0.528931 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0926(5) 0.51075(7) 0.62312(16) 0.0786(7) Uani 1 1 d . . . . .
H34A H -0.068686 0.506219 0.601600 0.118 Uiso 1 1 calc R U . . .
H34B H 0.126127 0.544633 0.627770 0.118 Uiso 1 1 calc R U . . .
H34C H 0.109102 0.495986 0.670065 0.118 Uiso 1 1 calc R U . . .
N1 N 0.43504(18) 0.20370(4) 0.51647(5) 0.0279(2) Uani 1 1 d . . . . .
O1 O 0.10317(19) 0.20374(4) 0.43795(5) 0.0401(2) Uani 1 1 d . . . . .
O2 O 0.75278(19) 0.20655(3) 0.59987(5) 0.0368(2) 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 O1 1.2160(16) . ?
C1 N1 1.3962(16) . ?
C1 C2 1.4764(17) . ?
C2 C3 1.3949(17) . ?
C2 C11 1.4238(17) . ?
C3 C4 1.4004(17) . ?
C3 C13 1.5076(17) . ?
C4 C5 1.3756(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.4200(17) . ?
C5 C7 1.4676(17) 3_656 ?
C6 C7 1.4181(17) . ?
C6 C11 1.4218(17) . ?
C7 C8 1.3775(17) . ?
C8 C9 1.3962(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.3956(17) . ?
C9 C19 1.5093(17) . ?
C10 C11 1.4250(16) . ?
C10 C12 1.4782(17) . ?
C12 O2 1.2131(15) . ?
C12 N1 1.3955(16) . ?
C13 C14 1.5240(16) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.5310(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.517(2) . ?
C15 C18 1.521(2) . ?
C15 C16 1.5262(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.5299(16) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.5346(17) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.520(2) . ?
C21 C24 1.525(2) . ?
C21 C22 1.5282(19) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.3788(17) . ?
C25 C30 1.3820(17) . ?
C25 N1 1.4440(16) . ?
C26 C27 1.3877(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.3895(17) . ?
C27 H27 0.9300 . ?
C28 C29 1.3931(17) . ?
C28 C31 1.5064(19) . ?
C29 C30 1.3815(18) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.5123(19) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.516(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.511(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?

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
O1 C1 N1 119.02(12) . . ?
O1 C1 C2 124.13(11) . . ?
N1 C1 C2 116.84(10) . . ?
C3 C2 C11 120.31(11) . . ?
C3 C2 C1 120.11(11) . . ?
C11 C2 C1 119.57(10) . . ?
C2 C3 C4 118.47(11) . . ?
C2 C3 C13 126.05(11) . . ?
C4 C3 C13 115.46(10) . . ?
C5 C4 C3 123.53(11) . . ?
C5 C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C4 C5 C6 118.37(11) . . ?
C4 C5 C7 121.79(11) . 3_656 ?
C6 C5 C7 119.82(10) . 3_656 ?
C7 C6 C5 120.45(11) . . ?
C7 C6 C11 119.70(11) . . ?
C5 C6 C11 119.85(11) . . ?
C8 C7 C6 118.45(11) . . ?
C8 C7 C5 121.82(11) . 3_656 ?
C6 C7 C5 119.73(10) . 3_656 ?
C7 C8 C9 123.65(11) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C10 C9 C8 118.46(11) . . ?
C10 C9 C19 125.85(11) . . ?
C8 C9 C19 115.67(11) . . ?
C9 C10 C11 120.25(11) . . ?
C9 C10 C12 120.41(11) . . ?
C11 C10 C12 119.33(11) . . ?
C6 C11 C2 119.34(10) . . ?
C6 C11 C10 119.48(11) . . ?
C2 C11 C10 121.17(11) . . ?
O2 C12 N1 119.01(12) . . ?
O2 C12 C10 124.06(11) . . ?
N1 C12 C10 116.93(10) . . ?
C3 C13 C14 110.71(10) . . ?
C3 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C15 115.51(10) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C17 C15 C18 109.73(13) . . ?
C17 C15 C16 109.37(13) . . ?
C18 C15 C16 108.65(12) . . ?
C17 C15 C14 111.05(11) . . ?
C18 C15 C14 110.60(12) . . ?
C16 C15 C14 107.37(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C19 C20 110.72(10) . . ?
C9 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 C21 115.70(10) . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C23 C21 C24 109.82(12) . . ?
C23 C21 C22 108.85(12) . . ?
C24 C21 C22 108.85(12) . . ?
C23 C21 C20 111.04(11) . . ?
C24 C21 C20 110.91(11) . . ?
C22 C21 C20 107.29(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.04(12) . . ?
C26 C25 N1 119.52(10) . . ?
C30 C25 N1 119.44(10) . . ?
C25 C26 C27 119.22(11) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 121.13(11) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 118.12(12) . . ?
C27 C28 C31 122.68(11) . . ?
C29 C28 C31 119.19(11) . . ?
C30 C29 C28 121.44(11) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 119.05(11) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C28 C31 C32 116.49(11) . . ?
C28 C31 H31A 108.2 . . ?
C32 C31 H31A 108.2 . . ?
C28 C31 H31B 108.2 . . ?
C32 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C31 C32 C33 112.98(12) . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32B 109.0 . . ?
C33 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 112.92(15) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 N1 C1 125.87(11) . . ?
C12 N1 C25 116.98(10) . . ?
C1 N1 C25 117.13(10) . . ?

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
O1 C1 C2 C3 -2.48(18) . . . . ?
N1 C1 C2 C3 178.41(10) . . . . ?
O1 C1 C2 C11 176.63(12) . . . . ?
N1 C1 C2 C11 -2.48(16) . . . . ?
C11 C2 C3 C4 -3.30(16) . . . . ?
C1 C2 C3 C4 175.80(10) . . . . ?
C11 C2 C3 C13 178.41(10) . . . . ?
C1 C2 C3 C13 -2.48(17) . . . . ?
C2 C3 C4 C5 0.53(17) . . . . ?
C13 C3 C4 C5 178.99(11) . . . . ?
C3 C4 C5 C6 2.25(17) . . . . ?
C3 C4 C5 C7 -179.00(11) . . . 3_656 ?
C4 C5 C6 C7 178.13(10) . . . . ?
C7 C5 C6 C7 -0.65(18) 3_656 . . . ?
C4 C5 C6 C11 -2.24(16) . . . . ?
C7 C5 C6 C11 178.99(10) 3_656 . . . ?
C5 C6 C7 C8 179.98(10) . . . . ?
C11 C6 C7 C8 0.35(16) . . . . ?
C5 C6 C7 C5 0.65(18) . . . 3_656 ?
C11 C6 C7 C5 -178.98(10) . . . 3_656 ?
C6 C7 C8 C9 -0.77(18) . . . . ?
C5 C7 C8 C9 178.55(11) 3_656 . . . ?
C7 C8 C9 C10 0.87(17) . . . . ?
C7 C8 C9 C19 179.59(11) . . . . ?
C8 C9 C10 C11 -0.56(16) . . . . ?
C19 C9 C10 C11 -179.14(10) . . . . ?
C8 C9 C10 C12 -179.77(10) . . . . ?
C19 C9 C10 C12 1.66(17) . . . . ?
C7 C6 C11 C2 179.19(10) . . . . ?
C5 C6 C11 C2 -0.44(16) . . . . ?
C7 C6 C11 C10 -0.08(16) . . . . ?
C5 C6 C11 C10 -179.72(10) . . . . ?
C3 C2 C11 C6 3.26(16) . . . . ?
C1 C2 C11 C6 -175.85(10) . . . . ?
C3 C2 C11 C10 -177.48(10) . . . . ?
C1 C2 C11 C10 3.41(16) . . . . ?
C9 C10 C11 C6 0.19(16) . . . . ?
C12 C10 C11 C6 179.40(10) . . . . ?
C9 C10 C11 C2 -179.07(10) . . . . ?
C12 C10 C11 C2 0.15(16) . . . . ?
C9 C10 C12 O2 -4.82(18) . . . . ?
C11 C10 C12 O2 175.96(11) . . . . ?
C9 C10 C12 N1 174.69(10) . . . . ?
C11 C10 C12 N1 -4.52(15) . . . . ?
C2 C3 C13 C14 87.98(14) . . . . ?
C4 C3 C13 C14 -90.35(13) . . . . ?
C3 C13 C14 C15 176.47(11) . . . . ?
C13 C14 C15 C17 58.01(17) . . . . ?
C13 C14 C15 C18 -64.07(15) . . . . ?
C13 C14 C15 C16 177.53(12) . . . . ?
C10 C9 C19 C20 84.22(14) . . . . ?
C8 C9 C19 C20 -94.39(12) . . . . ?
C9 C19 C20 C21 173.00(11) . . . . ?
C19 C20 C21 C23 54.34(16) . . . . ?
C19 C20 C21 C24 -68.07(14) . . . . ?
C19 C20 C21 C22 173.17(11) . . . . ?
C30 C25 C26 C27 -0.23(17) . . . . ?
N1 C25 C26 C27 179.92(10) . . . . ?
C25 C26 C27 C28 -1.01(18) . . . . ?
C26 C27 C28 C29 1.34(18) . . . . ?
C26 C27 C28 C31 -177.34(12) . . . . ?
C27 C28 C29 C30 -0.45(17) . . . . ?
C31 C28 C29 C30 178.27(11) . . . . ?
C28 C29 C30 C25 -0.75(18) . . . . ?
C26 C25 C30 C29 1.09(17) . . . . ?
N1 C25 C30 C29 -179.06(10) . . . . ?
C27 C28 C31 C32 3.84(19) . . . . ?
C29 C28 C31 C32 -174.82(12) . . . . ?
C28 C31 C32 C33 170.69(14) . . . . ?
C31 C32 C33 C34 -174.59(18) . . . . ?
O2 C12 N1 C1 -174.71(11) . . . . ?
C10 C12 N1 C1 5.75(16) . . . . ?
O2 C12 N1 C25 3.48(16) . . . . ?
C10 C12 N1 C25 -176.06(9) . . . . ?
O1 C1 N1 C12 178.56(11) . . . . ?
C2 C1 N1 C12 -2.28(16) . . . . ?
O1 C1 N1 C25 0.37(17) . . . . ?
C2 C1 N1 C25 179.53(9) . . . . ?
C26 C25 N1 C12 -109.33(12) . . . . ?
C30 C25 N1 C12 70.82(14) . . . . ?
C26 C25 N1 C1 69.02(14) . . . . ?
C30 C25 N1 C1 -110.83(12) . . . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.061




####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1949529'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2019-08-27 deposited with the CCDC.	2020-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C204 H202 N2 O4'
_chemical_formula_weight         2745.66
_chemical_oxdiff_usercomment     'Bolong crude product Z-81'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.994(2)
_cell_length_b                   17.388(3)
_cell_length_c                   17.985(3)
_cell_angle_alpha                69.703(16)
_cell_angle_beta                 83.772(13)
_cell_angle_gamma                64.782(16)
_cell_volume                     3974.6(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    130.01(10)
_cell_measurement_reflns_used    892
_cell_measurement_theta_min      4.0500
_cell_measurement_theta_max      73.6850

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             1472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.00922
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.179
_oxdiff_exptl_absorpt_empirical_full_max 23.341
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      130.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            25004
_diffrn_reflns_av_unetI/netI     0.3139
_diffrn_reflns_av_R_equivalents  0.1603
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.724
_diffrn_reflns_theta_max         75.738
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             15497
_reflns_number_gt                4566
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_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)] 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         15497
_refine_ls_number_parameters     959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2464
_refine_ls_R_factor_gt           0.1035
_refine_ls_wR_factor_ref         0.2911
_refine_ls_wR_factor_gt          0.1908
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.948
_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 0.2394(4) 0.3019(3) 0.5277(4) 0.0376(14) Uani 1 1 d . . . . .
C2 C 0.3010(4) 0.2053(4) 0.5365(4) 0.0382(13) Uani 1 1 d . . . . .
C3 C 0.2875(5) 0.1384(4) 0.5975(4) 0.0408(14) Uani 1 1 d . . . . .
C4 C 0.3490(5) 0.0470(4) 0.6057(4) 0.0458(16) Uani 1 1 d . . . . .
H4 H 0.338054 0.000426 0.646962 0.055 Uiso 1 1 calc R U . . .
C5 C 0.4241(4) 0.0244(4) 0.5551(4) 0.0349(12) Uani 1 1 d . . . . .
C6 C 0.4366(5) 0.0938(4) 0.4899(4) 0.0380(13) Uani 1 1 d . . . . .
C007 C 0.3394(5) 0.3477(4) 0.4174(4) 0.0373(13) Uani 1 1 d . . . . .
C7 C 0.5089(4) 0.0717(4) 0.4343(4) 0.0362(13) Uani 1 1 d . . . . .
C8 C 0.5140(5) 0.1421(4) 0.3692(4) 0.0453(15) Uani 1 1 d . . . . .
H8 H 0.556664 0.127698 0.328252 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4595(5) 0.2325(4) 0.3613(4) 0.0418(14) Uani 1 1 d . . . . .
C10 C 0.3906(4) 0.2539(4) 0.4188(4) 0.0375(13) Uani 1 1 d . . . . .
C11 C 0.3756(4) 0.1843(4) 0.4820(4) 0.0364(13) Uani 1 1 d . . . . .
C12 C 0.2133(5) 0.1501(5) 0.6628(5) 0.0504(17) Uani 1 1 d . . . . .
H12A H 0.150526 0.202403 0.639507 0.060 Uiso 1 1 calc R U . . .
H12B H 0.199596 0.095731 0.684738 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2508(6) 0.1644(6) 0.7283(5) 0.0570(18) Uani 1 1 d . . . . .
H13A H 0.261636 0.220222 0.705219 0.068 Uiso 1 1 calc R U . . .
H13B H 0.316199 0.113903 0.747467 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1869(5) 0.1722(6) 0.8021(5) 0.0528(18) Uani 1 1 d . . . . .
C15 C 0.1763(11) 0.0841(8) 0.8453(7) 0.114(5) Uani 1 1 d . . . . .
H15A H 0.126284 0.093209 0.885117 0.171 Uiso 1 1 calc R U . . .
H15B H 0.239668 0.037306 0.871552 0.171 Uiso 1 1 calc R U . . .
H15C H 0.156030 0.065248 0.807023 0.171 Uiso 1 1 calc R U . . .
C16 C 0.2363(8) 0.1895(9) 0.8592(6) 0.092(4) Uani 1 1 d . . . . .
H16A H 0.245139 0.245313 0.832549 0.138 Uiso 1 1 calc R U . . .
H16B H 0.300900 0.139033 0.877478 0.138 Uiso 1 1 calc R U . . .
H16C H 0.195183 0.195589 0.904881 0.138 Uiso 1 1 calc R U . . .
C17 C 0.0874(8) 0.2461(9) 0.7758(6) 0.120(6) Uani 1 1 d . . . . .
H17A H 0.045475 0.247630 0.821527 0.179 Uiso 1 1 calc R U . . .
H17B H 0.058107 0.235899 0.736072 0.179 Uiso 1 1 calc R U . . .
H17C H 0.093015 0.303820 0.752596 0.179 Uiso 1 1 calc R U . . .
C18 C 0.4815(5) 0.2998(4) 0.2903(4) 0.0498(17) Uani 1 1 d . . . . .
H18A H 0.547261 0.268247 0.271640 0.060 Uiso 1 1 calc R U . . .
H18B H 0.484475 0.346999 0.307373 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4035(5) 0.3462(5) 0.2192(5) 0.0582(19) Uani 1 1 d . . . . .
H19A H 0.399132 0.298952 0.202944 0.070 Uiso 1 1 calc R U . . .
H19B H 0.338013 0.379259 0.237305 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4279(5) 0.4121(5) 0.1468(4) 0.0492(17) Uani 1 1 d . . . . .
C21 C 0.3439(6) 0.4520(7) 0.0866(5) 0.073(3) Uani 1 1 d . . . . .
H21A H 0.350420 0.501127 0.042070 0.109 Uiso 1 1 calc R U . . .
H21B H 0.281135 0.475565 0.111444 0.109 Uiso 1 1 calc R U . . .
H21C H 0.345569 0.405271 0.067230 0.109 Uiso 1 1 calc R U . . .
C22 C 0.5231(6) 0.3645(7) 0.1115(5) 0.067(2) Uani 1 1 d . . . . .
H22A H 0.524676 0.308780 0.108326 0.100 Uiso 1 1 calc R U . . .
H22B H 0.579225 0.349909 0.145079 0.100 Uiso 1 1 calc R U . . .
H22C H 0.527028 0.403946 0.058116 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4335(8) 0.4890(6) 0.1663(5) 0.076(3) Uani 1 1 d . . . . .
H23A H 0.485604 0.463937 0.207457 0.114 Uiso 1 1 calc R U . . .
H23B H 0.370043 0.522529 0.185538 0.114 Uiso 1 1 calc R U . . .
H23C H 0.448310 0.529590 0.118446 0.114 Uiso 1 1 calc R U . . .
C24 C 0.2137(4) 0.4592(3) 0.4700(3) 0.0334(12) Uani 1 1 d . . . . .
C25 C 0.1347(4) 0.5186(4) 0.4167(3) 0.0324(12) Uani 1 1 d . . . . .
C26 C 0.0846(5) 0.6075(4) 0.4184(3) 0.0381(14) Uani 1 1 d . . . . .
H26 H 0.028133 0.648553 0.383949 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1166(5) 0.6367(4) 0.4704(4) 0.0410(14) Uani 1 1 d . . . . .
C28 C 0.1985(4) 0.5712(4) 0.5239(4) 0.0367(13) Uani 1 1 d . . . . .
H28 H 0.220590 0.588426 0.560587 0.044 Uiso 1 1 calc R U . . .
C29 C 0.2459(4) 0.4848(4) 0.5240(4) 0.0340(12) Uani 1 1 d . . . . .
C30 C 0.3277(4) 0.4141(4) 0.5858(4) 0.0377(13) Uani 1 1 d . . . . .
C31 C 0.3073(5) 0.3896(4) 0.6644(4) 0.0414(14) Uani 1 1 d . . . . .
H31 H 0.241147 0.414000 0.679700 0.050 Uiso 1 1 calc R U . . .
C32 C 0.3829(4) 0.3287(4) 0.7224(4) 0.0380(13) Uani 1 1 d . . . . .
H32 H 0.367460 0.313142 0.776731 0.046 Uiso 1 1 calc R U . . .
C33 C 0.4799(4) 0.2907(4) 0.7019(4) 0.0400(14) Uani 1 1 d . . . . .
C34 C 0.5000(5) 0.3139(4) 0.6212(4) 0.0398(14) Uani 1 1 d . . . . .
H34 H 0.565653 0.287176 0.605790 0.048 Uiso 1 1 calc R U . . .
C35 C 0.4254(4) 0.3754(4) 0.5629(4) 0.0393(14) Uani 1 1 d . . . . .
H35 H 0.440279 0.391037 0.508428 0.047 Uiso 1 1 calc R U . . .
C36 C 0.5659(4) 0.2200(4) 0.7634(4) 0.0376(13) Uani 1 1 d . . . . .
C37 C 0.5314(4) 0.2084(4) 0.8507(4) 0.0419(14) Uani 1 1 d . . . . .
C38 C 0.4986(5) 0.2825(5) 0.8763(4) 0.0456(15) Uani 1 1 d . . . . .
H38 H 0.495594 0.338649 0.840395 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4703(5) 0.2757(6) 0.9536(5) 0.061(2) Uani 1 1 d . . . . .
H39 H 0.446070 0.327041 0.970170 0.073 Uiso 1 1 calc R U . . .
C40 C 0.4779(6) 0.1925(6) 1.0067(5) 0.069(2) Uani 1 1 d . . . . .
H40 H 0.459205 0.186929 1.059814 0.082 Uiso 1 1 calc R U . . .
C41 C 0.5123(7) 0.1187(6) 0.9824(5) 0.070(2) Uani 1 1 d . . . . .
H41 H 0.516932 0.062251 1.018858 0.084 Uiso 1 1 calc R U . . .
C42 C 0.5409(6) 0.1257(6) 0.9041(5) 0.060(2) Uani 1 1 d . . . . .
H42 H 0.566523 0.073954 0.888019 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6498(5) 0.2506(4) 0.7575(4) 0.0406(14) Uani 1 1 d . . . . .
C44 C 0.6447(5) 0.3356(4) 0.7093(4) 0.0433(14) Uani 1 1 d . . . . .
H44 H 0.587870 0.376452 0.675152 0.052 Uiso 1 1 calc R U . . .
C45 C 0.7198(5) 0.3619(5) 0.7098(5) 0.0471(16) Uani 1 1 d . . . . .
H45 H 0.713951 0.419582 0.675462 0.057 Uiso 1 1 calc R U . . .
C46 C 0.8025(5) 0.3061(5) 0.7592(4) 0.0463(15) Uani 1 1 d . . . . .
H46 H 0.854832 0.323525 0.757799 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8080(5) 0.2221(5) 0.8120(4) 0.0507(17) Uani 1 1 d . . . . .
H47 H 0.863470 0.183360 0.848007 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7330(4) 0.1959(5) 0.8116(5) 0.0446(15) Uani 1 1 d . . . . .
H48 H 0.737272 0.139809 0.848475 0.054 Uiso 1 1 calc R U . . .
C49 C 0.6003(5) 0.1311(4) 0.7454(4) 0.0422(15) Uani 1 1 d . . . . .
C50 C 0.5281(5) 0.1006(5) 0.7428(5) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.461307 0.135018 0.751179 0.069 Uiso 1 1 calc R U . . .
C51 C 0.5532(6) 0.0209(5) 0.7282(6) 0.062(2) Uani 1 1 d . . . . .
H51 H 0.503607 0.000901 0.726974 0.074 Uiso 1 1 calc R U . . .
C52 C 0.6493(6) -0.0296(5) 0.7153(5) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.666074 -0.083596 0.704256 0.071 Uiso 1 1 calc R U . . .
C53 C 0.7215(5) -0.0007(5) 0.7187(5) 0.0555(19) Uani 1 1 d . . . . .
H53 H 0.788456 -0.036072 0.711617 0.067 Uiso 1 1 calc R U . . .
C54 C 0.6954(5) 0.0814(4) 0.7326(4) 0.0472(16) Uani 1 1 d . . . . .
H54 H 0.744711 0.101962 0.733028 0.057 Uiso 1 1 calc R U . . .
C55 C 0.0992(4) 0.4880(4) 0.3634(4) 0.0366(13) Uani 1 1 d . . . . .
C56 C 0.0204(5) 0.4622(4) 0.3837(4) 0.0403(14) Uani 1 1 d . . . . .
H56 H -0.016747 0.471643 0.428467 0.048 Uiso 1 1 calc R U . . .
C57 C -0.0032(5) 0.4223(4) 0.3373(4) 0.0397(13) Uani 1 1 d . . . . .
H57 H -0.055508 0.403641 0.352037 0.048 Uiso 1 1 calc R U . . .
C58 C 0.0492(4) 0.4093(4) 0.2695(3) 0.0337(12) Uani 1 1 d . . . . .
C59 C 0.1222(4) 0.4401(4) 0.2479(4) 0.0356(12) Uani 1 1 d . . . . .
H59 H 0.155945 0.434771 0.200820 0.043 Uiso 1 1 calc R U . . .
C60 C 0.1480(4) 0.4794(4) 0.2938(4) 0.0378(13) Uani 1 1 d . . . . .
H60 H 0.198669 0.500037 0.277523 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0293(5) 0.3516(4) 0.2312(4) 0.0380(13) Uani 1 1 d . . . . .
C62 C 0.0471(5) 0.2618(4) 0.2983(4) 0.0374(13) Uani 1 1 d . . . . .
C63 C -0.0190(5) 0.2226(4) 0.3192(4) 0.0437(15) Uani 1 1 d . . . . .
H63 H -0.079524 0.250897 0.288971 0.052 Uiso 1 1 calc R U . . .
C64 C -0.0003(6) 0.1423(5) 0.3834(4) 0.0503(16) Uani 1 1 d . . . . .
H64 H -0.047598 0.117329 0.396647 0.060 Uiso 1 1 calc R U . . .
C65 C 0.0893(5) 0.1000(4) 0.4274(4) 0.0506(17) Uani 1 1 d . . . . .
H65 H 0.104078 0.045202 0.470494 0.061 Uiso 1 1 calc R U . . .
C66 C 0.1558(5) 0.1384(4) 0.4078(4) 0.0496(17) Uani 1 1 d . . . . .
H66 H 0.216500 0.109755 0.437851 0.059 Uiso 1 1 calc R U . . .
C67 C 0.1360(5) 0.2168(4) 0.3461(4) 0.0435(15) Uani 1 1 d . . . . .
H67 H 0.182990 0.242088 0.334653 0.052 Uiso 1 1 calc R U . . .
C68 C 0.0955(4) 0.3366(4) 0.1622(4) 0.0404(14) Uani 1 1 d . . . . .
C69 C 0.0847(4) 0.4101(4) 0.0936(4) 0.0403(14) Uani 1 1 d . . . . .
H69 H 0.036254 0.468198 0.091229 0.048 Uiso 1 1 calc R U . . .
C70 C 0.1424(5) 0.4008(5) 0.0292(4) 0.0447(15) Uani 1 1 d . . . . .
H70 H 0.134122 0.452621 -0.015706 0.054 Uiso 1 1 calc R U . . .
C71 C 0.2123(5) 0.3165(5) 0.0293(4) 0.0511(17) Uani 1 1 d . . . . .
H71 H 0.251284 0.309656 -0.015243 0.061 Uiso 1 1 calc R U . . .
C72 C 0.2231(5) 0.2436(5) 0.0960(4) 0.0540(19) Uani 1 1 d . . . . .
H72 H 0.271063 0.185488 0.097784 0.065 Uiso 1 1 calc R U . . .
C73 C 0.1651(5) 0.2527(4) 0.1615(4) 0.0470(16) Uani 1 1 d . . . . .
H73 H 0.173533 0.200656 0.206210 0.056 Uiso 1 1 calc R U . . .
C74 C -0.0777(5) 0.3982(4) 0.1940(4) 0.0399(14) Uani 1 1 d . . . . .
C75 C -0.1051(5) 0.3576(4) 0.1503(4) 0.0420(14) Uani 1 1 d . . . . .
H75 H -0.058858 0.301591 0.145939 0.050 Uiso 1 1 calc R U . . .
C76 C -0.1979(5) 0.3977(5) 0.1138(4) 0.0462(15) Uani 1 1 d . . . . .
H76 H -0.214500 0.369525 0.084045 0.055 Uiso 1 1 calc R U . . .
C77 C -0.2670(5) 0.4790(5) 0.1203(4) 0.0453(15) Uani 1 1 d . . . . .
H77 H -0.331064 0.506266 0.095689 0.054 Uiso 1 1 calc R U . . .
C78 C -0.2420(5) 0.5194(5) 0.1622(4) 0.0489(17) Uani 1 1 d . . . . .
H78 H -0.289299 0.574714 0.167418 0.059 Uiso 1 1 calc R U . . .
C79 C -0.1460(5) 0.4797(4) 0.1983(4) 0.0449(15) Uani 1 1 d . . . . .
H79 H -0.128913 0.509775 0.225641 0.054 Uiso 1 1 calc R U . . .
C80 C 0.0695(5) 0.7334(4) 0.4663(4) 0.0483(17) Uani 1 1 d . . . . .
H80A H 0.069764 0.736624 0.520134 0.058 Uiso 1 1 calc R U . . .
H80B H -0.000008 0.761116 0.446285 0.058 Uiso 1 1 calc R U . . .
C81 C 0.1245(10) 0.7850(6) 0.4120(6) 0.097(4) Uani 1 1 d . . . . .
H81A H 0.126660 0.778141 0.359317 0.117 Uiso 1 1 calc R U . . .
H81B H 0.193412 0.756966 0.433417 0.117 Uiso 1 1 calc R U . . .
C82 C 0.0808(8) 0.8865(5) 0.4005(6) 0.077(3) Uani 1 1 d . . . . .
H82A H 0.061506 0.895458 0.452294 0.092 Uiso 1 1 calc R U . . .
H82B H 0.131377 0.910075 0.379628 0.092 Uiso 1 1 calc R U . . .
C83 C -0.0038(10) 0.9350(8) 0.3463(10) 0.189(10) Uani 1 1 d . . . . .
H83A H 0.015151 0.964095 0.293782 0.283 Uiso 1 1 calc R U . . .
H83B H -0.055052 0.980954 0.365469 0.283 Uiso 1 1 calc R U . . .
H83C H -0.029167 0.892958 0.342470 0.283 Uiso 1 1 calc R U . . .
C84 C 0.8333(6) 0.1877(6) 1.0211(5) 0.062(2) Uani 1 1 d . . . . .
C85 C 0.8452(6) 0.2659(5) 0.9797(5) 0.058(2) Uani 1 1 d . . . . .
H85 H 0.790085 0.317299 0.949915 0.070 Uiso 1 1 calc R U . . .
C86 C 0.9342(6) 0.2725(5) 0.9797(5) 0.0554(18) Uani 1 1 d . . . . .
C87 C 1.0108(7) 0.2008(6) 1.0240(6) 0.072(3) Uani 1 1 d . . . . .
H87 H 1.071439 0.205177 1.026058 0.087 Uiso 1 1 calc R U . . .
C88 C 1.0033(8) 0.1196(8) 1.0674(8) 0.099(4) Uani 1 1 d . . . . .
C89 C 0.9133(8) 0.1150(7) 1.0640(7) 0.088(3) Uani 1 1 d . . . . .
H89 H 0.907456 0.060047 1.092229 0.105 Uiso 1 1 calc R U . . .
C90 C 0.7332(8) 0.1864(9) 1.0208(7) 0.094(4) Uani 1 1 d . . . . .
H90A H 0.740231 0.133085 1.009174 0.141 Uiso 1 1 calc R U . . .
H90B H 0.689263 0.240967 0.980182 0.141 Uiso 1 1 calc R U . . .
H90C H 0.705258 0.184154 1.073001 0.141 Uiso 1 1 calc R U . . .
C91 C 0.9423(7) 0.3602(5) 0.9343(6) 0.070(2) Uani 1 1 d . . . . .
H91A H 0.907051 0.404122 0.961458 0.106 Uiso 1 1 calc R U . . .
H91B H 0.913219 0.383563 0.880484 0.106 Uiso 1 1 calc R U . . .
H91C H 1.011998 0.349760 0.931535 0.106 Uiso 1 1 calc R U . . .
C92 C 1.0953(10) 0.0389(10) 1.1120(12) 0.228(13) Uani 1 1 d . . . . .
H92A H 1.098596 0.038761 1.166190 0.341 Uiso 1 1 calc R U . . .
H92B H 1.154096 0.043059 1.084647 0.341 Uiso 1 1 calc R U . . .
H92C H 1.092318 -0.016959 1.113901 0.341 Uiso 1 1 calc R U . . .
C93 C 0.6613(6) 0.3338(5) 0.3596(5) 0.0546(19) Uani 1 1 d . . . . .
C94 C 0.6512(5) 0.2748(6) 0.4315(4) 0.0557(19) Uani 1 1 d . . . . .
H94 H 0.619047 0.297151 0.472976 0.067 Uiso 1 1 calc R U . . .
C95 C 0.6887(6) 0.1812(5) 0.4435(5) 0.062(2) Uani 1 1 d . . . . .
C96 C 0.7362(5) 0.1501(5) 0.3827(4) 0.0549(19) Uani 1 1 d . . . . .
H96 H 0.762940 0.087283 0.391033 0.066 Uiso 1 1 calc R U . . .
C97 C 0.7457(5) 0.2075(6) 0.3106(5) 0.0549(18) Uani 1 1 d . . . . .
C98 C 0.7077(6) 0.3000(5) 0.3003(5) 0.0569(19) Uani 1 1 d . . . . .
H98 H 0.714306 0.340436 0.250829 0.068 Uiso 1 1 calc R U . . .
C99 C 0.6126(6) 0.4334(6) 0.3457(5) 0.062(2) Uani 1 1 d . . . . .
H99A H 0.658379 0.460529 0.320253 0.093 Uiso 1 1 calc R U . . .
H99B H 0.594547 0.443652 0.396572 0.093 Uiso 1 1 calc R U . . .
H99C H 0.553070 0.461123 0.311165 0.093 Uiso 1 1 calc R U . . .
C100 C 0.6758(7) 0.1183(6) 0.5225(5) 0.076(3) Uani 1 1 d . . . . .
H10D H 0.677631 0.064353 0.515200 0.113 Uiso 1 1 calc R U . . .
H10E H 0.612159 0.149106 0.543112 0.113 Uiso 1 1 calc R U . . .
H10F H 0.729193 0.100772 0.560169 0.113 Uiso 1 1 calc R U . . .
C101 C 0.7930(6) 0.1727(6) 0.2434(5) 0.069(2) Uani 1 1 d . . . . .
H10A H 0.861752 0.165102 0.240533 0.103 Uiso 1 1 calc R U . . .
H10B H 0.756889 0.215937 0.193250 0.103 Uiso 1 1 calc R U . . .
H10C H 0.790960 0.114470 0.252826 0.103 Uiso 1 1 calc R U . . .
N1 N 0.2640(4) 0.3662(3) 0.4707(3) 0.0357(11) Uani 1 1 d . . . . .
O1 O 0.1695(3) 0.3268(3) 0.5692(3) 0.0456(11) Uani 1 1 d . . . . .
O2 O 0.3592(3) 0.4108(3) 0.3731(3) 0.0414(10) 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 O1 1.229(8) . ?
C1 N1 1.381(8) . ?
C1 C2 1.492(7) . ?
C2 C3 1.366(10) . ?
C2 C11 1.416(9) . ?
C3 C4 1.420(7) . ?
C3 C12 1.532(10) . ?
C4 C5 1.379(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(9) . ?
C5 C7 1.492(7) 2_656 ?
C6 C11 1.407(8) . ?
C6 C7 1.415(8) . ?
C007 O2 1.244(8) . ?
C007 N1 1.404(8) . ?
C007 C10 1.468(8) . ?
C7 C8 1.394(9) . ?
C8 C9 1.391(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(9) . ?
C9 C18 1.520(10) . ?
C10 C11 1.424(9) . ?
C12 C13 1.495(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.561(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C17 1.482(12) . ?
C14 C16 1.507(11) . ?
C14 C15 1.526(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.568(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.537(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.506(10) . ?
C20 C22 1.512(11) . ?
C20 C23 1.530(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.380(8) . ?
C24 C29 1.399(8) . ?
C24 N1 1.461(6) . ?
C25 C26 1.412(7) . ?
C25 C55 1.481(8) . ?
C26 C27 1.412(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.427(8) . ?
C27 C80 1.498(8) . ?
C28 C29 1.361(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.522(8) . ?
C30 C31 1.367(10) . ?
C30 C35 1.411(9) . ?
C31 C32 1.402(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.401(9) . ?
C33 C36 1.553(8) . ?
C34 C35 1.397(9) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C43 1.544(10) . ?
C36 C49 1.546(8) . ?
C36 C37 1.570(9) . ?
C37 C42 1.381(11) . ?
C37 C38 1.393(10) . ?
C38 C39 1.388(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.371(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.406(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.404(9) . ?
C43 C48 1.420(9) . ?
C44 C45 1.387(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.413(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.360(9) . ?
C49 C50 1.405(10) . ?
C50 C51 1.386(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.375(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.417(10) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.401(9) . ?
C55 C56 1.407(9) . ?
C56 C57 1.405(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.411(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(9) . ?
C58 C61 1.532(8) . ?
C59 C60 1.408(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C68 1.526(9) . ?
C61 C62 1.540(9) . ?
C61 C74 1.557(8) . ?
C62 C63 1.381(10) . ?
C62 C67 1.421(9) . ?
C63 C64 1.407(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.399(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.375(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.362(10) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.390(8) . ?
C68 C69 1.398(10) . ?
C69 C70 1.381(9) . ?
C69 H69 0.9500 . ?
C70 C71 1.392(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(11) . ?
C71 H71 0.9500 . ?
C72 C73 1.398(10) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C79 1.373(9) . ?
C74 C75 1.410(9) . ?
C75 C76 1.381(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.363(10) . ?
C77 H77 0.9500 . ?
C78 C79 1.419(9) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.513(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.542(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.435(15) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C89 1.365(13) . ?
C84 C85 1.382(13) . ?
C84 C90 1.512(13) . ?
C85 C86 1.387(12) . ?
C85 H85 0.9500 . ?
C86 C87 1.340(12) . ?
C86 C91 1.510(11) . ?
C87 C88 1.403(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.395(16) . ?
C88 C92 1.525(14) . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C98 1.374(12) . ?
C93 C94 1.384(12) . ?
C93 C99 1.503(11) . ?
C94 C95 1.419(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.382(12) . ?
C95 C100 1.514(12) . ?
C96 C97 1.371(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.408(12) . ?
C97 C101 1.513(11) . ?
C98 H98 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 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
O1 C1 N1 118.7(5) . . ?
O1 C1 C2 123.5(6) . . ?
N1 C1 C2 117.8(6) . . ?
C3 C2 C11 120.7(5) . . ?
C3 C2 C1 120.4(6) . . ?
C11 C2 C1 118.9(6) . . ?
C2 C3 C4 119.3(6) . . ?
C2 C3 C12 126.9(5) . . ?
C4 C3 C12 113.8(6) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 119.5(5) . . ?
C4 C5 C7 121.4(6) . 2_656 ?
C6 C5 C7 119.1(6) . 2_656 ?
C11 C6 C7 120.9(6) . . ?
C11 C6 C5 118.8(6) . . ?
C7 C6 C5 120.3(5) . . ?
O2 C007 N1 118.4(5) . . ?
O2 C007 C10 124.5(6) . . ?
N1 C007 C10 117.1(6) . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 C5 121.5(6) . 2_656 ?
C6 C7 C5 120.6(6) . 2_656 ?
C9 C8 C7 123.0(6) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 C18 115.7(6) . . ?
C10 C9 C18 125.9(6) . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 C007 119.9(6) . . ?
C11 C10 C007 119.5(6) . . ?
C6 C11 C2 120.2(6) . . ?
C6 C11 C10 118.9(6) . . ?
C2 C11 C10 120.9(5) . . ?
C13 C12 C3 111.8(6) . . ?
C13 C12 H12A 109.3 . . ?
C3 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C3 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 C14 118.6(7) . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13B 107.7 . . ?
C14 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C17 C14 C16 110.5(8) . . ?
C17 C14 C15 108.9(10) . . ?
C16 C14 C15 107.9(9) . . ?
C17 C14 C13 109.5(8) . . ?
C16 C14 C13 109.9(7) . . ?
C15 C14 C13 110.2(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 C19 113.8(7) . . ?
C9 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
C9 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C18 113.4(6) . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C22 109.0(7) . . ?
C21 C20 C23 108.3(7) . . ?
C22 C20 C23 109.5(8) . . ?
C21 C20 C19 105.7(7) . . ?
C22 C20 C19 111.8(7) . . ?
C23 C20 C19 112.3(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 122.3(5) . . ?
C25 C24 N1 118.6(5) . . ?
C29 C24 N1 119.1(5) . . ?
C24 C25 C26 118.1(5) . . ?
C24 C25 C55 120.8(5) . . ?
C26 C25 C55 121.0(5) . . ?
C25 C26 C27 121.4(5) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.2(5) . . ?
C26 C27 C80 121.1(5) . . ?
C28 C27 C80 121.7(6) . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C28 C29 C24 119.2(5) . . ?
C28 C29 C30 121.0(5) . . ?
C24 C29 C30 119.6(5) . . ?
C31 C30 C35 119.6(6) . . ?
C31 C30 C29 120.0(6) . . ?
C35 C30 C29 120.3(6) . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 118.0(6) . . ?
C32 C33 C36 123.3(6) . . ?
C34 C33 C36 118.6(6) . . ?
C35 C34 C33 121.4(6) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C30 119.2(6) . . ?
C34 C35 H35 120.4 . . ?
C30 C35 H35 120.4 . . ?
C43 C36 C49 112.3(5) . . ?
C43 C36 C33 111.2(5) . . ?
C49 C36 C33 105.8(5) . . ?
C43 C36 C37 105.1(5) . . ?
C49 C36 C37 111.3(5) . . ?
C33 C36 C37 111.4(5) . . ?
C42 C37 C38 119.4(7) . . ?
C42 C37 C36 122.0(6) . . ?
C38 C37 C36 118.3(6) . . ?
C39 C38 C37 121.0(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.2(8) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 120.2(8) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 120.6(8) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 119.5(8) . . ?
C37 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C48 115.9(6) . . ?
C44 C43 C36 124.4(6) . . ?
C48 C43 C36 119.1(6) . . ?
C45 C44 C43 122.1(6) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C46 C45 C44 121.2(7) . . ?
C46 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C45 C46 C47 118.5(7) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 120.4(7) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 121.7(7) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C54 C49 C50 118.9(6) . . ?
C54 C49 C36 123.9(6) . . ?
C50 C49 C36 117.2(6) . . ?
C51 C50 C49 120.7(7) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C52 C51 C50 120.5(8) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 119.3(7) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C52 C53 C54 120.0(7) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 120.5(7) . . ?
C49 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C60 C55 C56 119.0(6) . . ?
C60 C55 C25 120.0(6) . . ?
C56 C55 C25 120.9(6) . . ?
C57 C56 C55 119.6(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 121.4(6) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 H57 119.3 . . ?
C59 C58 C57 117.9(6) . . ?
C59 C58 C61 124.5(6) . . ?
C57 C58 C61 117.1(6) . . ?
C58 C59 C60 121.7(6) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C55 C60 C59 120.1(6) . . ?
C55 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C68 C61 C58 112.3(6) . . ?
C68 C61 C62 111.5(5) . . ?
C58 C61 C62 105.5(5) . . ?
C68 C61 C74 104.5(5) . . ?
C58 C61 C74 111.8(5) . . ?
C62 C61 C74 111.4(6) . . ?
C63 C62 C67 116.1(6) . . ?
C63 C62 C61 125.2(6) . . ?
C67 C62 C61 118.6(6) . . ?
C62 C63 C64 122.7(6) . . ?
C62 C63 H63 118.7 . . ?
C64 C63 H63 118.7 . . ?
C65 C64 C63 118.7(7) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C66 C65 C64 119.5(7) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C67 C66 C65 121.1(7) . . ?
C67 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C66 C67 C62 121.9(7) . . ?
C66 C67 H67 119.0 . . ?
C62 C67 H67 119.0 . . ?
C73 C68 C69 116.5(6) . . ?
C73 C68 C61 124.0(6) . . ?
C69 C68 C61 119.4(5) . . ?
C70 C69 C68 122.1(6) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C69 C70 C71 120.9(6) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
C72 C71 C70 117.7(7) . . ?
C72 C71 H71 121.2 . . ?
C70 C71 H71 121.2 . . ?
C71 C72 C73 121.6(6) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 H72 119.2 . . ?
C68 C73 C72 121.2(7) . . ?
C68 C73 H73 119.4 . . ?
C72 C73 H73 119.4 . . ?
C79 C74 C75 117.7(6) . . ?
C79 C74 C61 123.3(6) . . ?
C75 C74 C61 118.9(5) . . ?
C76 C75 C74 121.3(6) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C78 C77 C76 119.4(6) . . ?
C78 C77 H77 120.3 . . ?
C76 C77 H77 120.3 . . ?
C77 C78 C79 120.6(6) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C74 C79 C78 120.7(7) . . ?
C74 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C27 C80 C81 110.5(6) . . ?
C27 C80 H80A 109.6 . . ?
C81 C80 H80A 109.6 . . ?
C27 C80 H80B 109.6 . . ?
C81 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C80 C81 C82 115.5(8) . . ?
C80 C81 H81A 108.4 . . ?
C82 C81 H81A 108.4 . . ?
C80 C81 H81B 108.4 . . ?
C82 C81 H81B 108.4 . . ?
H81A C81 H81B 107.5 . . ?
C83 C82 C81 110.4(10) . . ?
C83 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
C83 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C84 C85 117.6(9) . . ?
C89 C84 C90 122.5(10) . . ?
C85 C84 C90 119.9(8) . . ?
C84 C85 C86 122.7(7) . . ?
C84 C85 H85 118.6 . . ?
C86 C85 H85 118.6 . . ?
C87 C86 C85 118.4(9) . . ?
C87 C86 C91 121.1(9) . . ?
C85 C86 C91 120.4(7) . . ?
C86 C87 C88 121.4(10) . . ?
C86 C87 H87 119.3 . . ?
C88 C87 H87 119.3 . . ?
C89 C88 C87 118.3(9) . . ?
C89 C88 C92 123.0(12) . . ?
C87 C88 C92 118.6(11) . . ?
C84 C89 C88 121.5(10) . . ?
C84 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C84 C90 H90A 109.5 . . ?
C84 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C84 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C88 C92 H92A 109.5 . . ?
C88 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C88 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C98 C93 C94 118.8(7) . . ?
C98 C93 C99 121.7(8) . . ?
C94 C93 C99 119.1(8) . . ?
C93 C94 C95 120.3(7) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 H94 119.9 . . ?
C96 C95 C94 118.9(8) . . ?
C96 C95 C100 121.9(8) . . ?
C94 C95 C100 119.2(8) . . ?
C97 C96 C95 121.7(7) . . ?
C97 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C96 C97 C98 118.1(7) . . ?
C96 C97 C101 120.9(8) . . ?
C98 C97 C101 121.0(8) . . ?
C93 C98 C97 122.1(7) . . ?
C93 C98 H98 118.9 . . ?
C97 C98 H98 118.9 . . ?
C93 C99 H99A 109.5 . . ?
C93 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C93 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C95 C100 H10D 109.5 . . ?
C95 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C95 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C97 C101 H10A 109.5 . . ?
C97 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C97 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C1 N1 C007 124.8(5) . . ?
C1 N1 C24 117.8(5) . . ?
C007 N1 C24 117.2(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
O1 C1 C2 C3 -6.4(10) . . . . ?
N1 C1 C2 C3 172.5(6) . . . . ?
O1 C1 C2 C11 175.6(6) . . . . ?
N1 C1 C2 C11 -5.4(9) . . . . ?
C11 C2 C3 C4 -0.4(11) . . . . ?
C1 C2 C3 C4 -178.2(6) . . . . ?
C11 C2 C3 C12 177.4(6) . . . . ?
C1 C2 C3 C12 -0.5(11) . . . . ?
C2 C3 C4 C5 2.3(11) . . . . ?
C12 C3 C4 C5 -175.7(6) . . . . ?
C3 C4 C5 C6 -4.2(10) . . . . ?
C3 C4 C5 C7 177.6(6) . . . 2_656 ?
C4 C5 C6 C11 4.1(10) . . . . ?
C7 C5 C6 C11 -177.7(6) 2_656 . . . ?
C4 C5 C6 C7 -175.7(6) . . . . ?
C7 C5 C6 C7 2.5(10) 2_656 . . . ?
C11 C6 C7 C8 -3.5(10) . . . . ?
C5 C6 C7 C8 176.3(6) . . . . ?
C11 C6 C7 C5 177.6(6) . . . 2_656 ?
C5 C6 C7 C5 -2.6(11) . . . 2_656 ?
C6 C7 C8 C9 7.6(11) . . . . ?
C5 C7 C8 C9 -173.6(6) 2_656 . . . ?
C7 C8 C9 C10 -5.0(11) . . . . ?
C7 C8 C9 C18 174.6(7) . . . . ?
C8 C9 C10 C11 -1.7(10) . . . . ?
C18 C9 C10 C11 178.8(6) . . . . ?
C8 C9 C10 C007 173.5(6) . . . . ?
C18 C9 C10 C007 -6.0(10) . . . . ?
O2 C007 C10 C9 -7.7(10) . . . . ?
N1 C007 C10 C9 173.3(6) . . . . ?
O2 C007 C10 C11 167.6(6) . . . . ?
N1 C007 C10 C11 -11.5(8) . . . . ?
C7 C6 C11 C2 177.6(6) . . . . ?
C5 C6 C11 C2 -2.2(9) . . . . ?
C7 C6 C11 C10 -2.8(9) . . . . ?
C5 C6 C11 C10 177.4(6) . . . . ?
C3 C2 C11 C6 0.4(10) . . . . ?
C1 C2 C11 C6 178.3(6) . . . . ?
C3 C2 C11 C10 -179.3(6) . . . . ?
C1 C2 C11 C10 -1.3(9) . . . . ?
C9 C10 C11 C6 5.5(9) . . . . ?
C007 C10 C11 C6 -169.8(6) . . . . ?
C9 C10 C11 C2 -174.9(6) . . . . ?
C007 C10 C11 C2 9.9(9) . . . . ?
C2 C3 C12 C13 -82.2(9) . . . . ?
C4 C3 C12 C13 95.7(8) . . . . ?
C3 C12 C13 C14 -176.6(6) . . . . ?
C12 C13 C14 C17 -56.5(11) . . . . ?
C12 C13 C14 C16 -178.0(8) . . . . ?
C12 C13 C14 C15 63.2(11) . . . . ?
C8 C9 C18 C19 101.3(8) . . . . ?
C10 C9 C18 C19 -79.2(9) . . . . ?
C9 C18 C19 C20 -178.4(6) . . . . ?
C18 C19 C20 C21 -178.0(7) . . . . ?
C18 C19 C20 C22 63.6(9) . . . . ?
C18 C19 C20 C23 -60.0(9) . . . . ?
C29 C24 C25 C26 -1.0(10) . . . . ?
N1 C24 C25 C26 177.8(6) . . . . ?
C29 C24 C25 C55 -176.7(6) . . . . ?
N1 C24 C25 C55 2.2(10) . . . . ?
C24 C25 C26 C27 2.9(10) . . . . ?
C55 C25 C26 C27 178.6(7) . . . . ?
C25 C26 C27 C28 -3.3(11) . . . . ?
C25 C26 C27 C80 173.8(7) . . . . ?
C26 C27 C28 C29 1.7(11) . . . . ?
C80 C27 C28 C29 -175.3(7) . . . . ?
C27 C28 C29 C24 0.1(11) . . . . ?
C27 C28 C29 C30 -175.1(6) . . . . ?
C25 C24 C29 C28 -0.5(10) . . . . ?
N1 C24 C29 C28 -179.3(6) . . . . ?
C25 C24 C29 C30 174.8(6) . . . . ?
N1 C24 C29 C30 -4.1(9) . . . . ?
C28 C29 C30 C31 63.5(9) . . . . ?
C24 C29 C30 C31 -111.6(7) . . . . ?
C28 C29 C30 C35 -114.7(7) . . . . ?
C24 C29 C30 C35 70.1(8) . . . . ?
C35 C30 C31 C32 2.2(10) . . . . ?
C29 C30 C31 C32 -176.1(6) . . . . ?
C30 C31 C32 C33 -1.0(10) . . . . ?
C31 C32 C33 C34 -1.1(10) . . . . ?
C31 C32 C33 C36 -177.3(6) . . . . ?
C32 C33 C34 C35 2.0(10) . . . . ?
C36 C33 C34 C35 178.4(6) . . . . ?
C33 C34 C35 C30 -0.8(10) . . . . ?
C31 C30 C35 C34 -1.3(10) . . . . ?
C29 C30 C35 C34 177.0(6) . . . . ?
C32 C33 C36 C43 -125.1(7) . . . . ?
C34 C33 C36 C43 58.7(8) . . . . ?
C32 C33 C36 C49 112.8(7) . . . . ?
C34 C33 C36 C49 -63.5(8) . . . . ?
C32 C33 C36 C37 -8.2(9) . . . . ?
C34 C33 C36 C37 175.5(6) . . . . ?
C43 C36 C37 C42 -116.3(7) . . . . ?
C49 C36 C37 C42 5.4(9) . . . . ?
C33 C36 C37 C42 123.1(7) . . . . ?
C43 C36 C37 C38 57.9(7) . . . . ?
C49 C36 C37 C38 179.6(6) . . . . ?
C33 C36 C37 C38 -62.6(8) . . . . ?
C42 C37 C38 C39 -3.5(11) . . . . ?
C36 C37 C38 C39 -177.9(6) . . . . ?
C37 C38 C39 C40 2.0(12) . . . . ?
C38 C39 C40 C41 -0.4(13) . . . . ?
C39 C40 C41 C42 0.4(15) . . . . ?
C38 C37 C42 C41 3.4(12) . . . . ?
C36 C37 C42 C41 177.5(7) . . . . ?
C40 C41 C42 C37 -1.9(14) . . . . ?
C49 C36 C43 C44 124.9(7) . . . . ?
C33 C36 C43 C44 6.6(9) . . . . ?
C37 C36 C43 C44 -114.0(7) . . . . ?
C49 C36 C43 C48 -64.3(8) . . . . ?
C33 C36 C43 C48 177.4(6) . . . . ?
C37 C36 C43 C48 56.8(7) . . . . ?
C48 C43 C44 C45 4.9(10) . . . . ?
C36 C43 C44 C45 175.9(6) . . . . ?
C43 C44 C45 C46 -1.3(11) . . . . ?
C44 C45 C46 C47 -2.4(11) . . . . ?
C45 C46 C47 C48 2.3(11) . . . . ?
C46 C47 C48 C43 1.5(11) . . . . ?
C44 C43 C48 C47 -5.0(10) . . . . ?
C36 C43 C48 C47 -176.5(6) . . . . ?
C43 C36 C49 C54 5.3(9) . . . . ?
C33 C36 C49 C54 126.8(7) . . . . ?
C37 C36 C49 C54 -112.1(8) . . . . ?
C43 C36 C49 C50 -175.1(7) . . . . ?
C33 C36 C49 C50 -53.6(8) . . . . ?
C37 C36 C49 C50 67.5(8) . . . . ?
C54 C49 C50 C51 0.6(13) . . . . ?
C36 C49 C50 C51 -179.1(8) . . . . ?
C49 C50 C51 C52 -0.5(14) . . . . ?
C50 C51 C52 C53 1.2(14) . . . . ?
C51 C52 C53 C54 -2.1(13) . . . . ?
C50 C49 C54 C53 -1.4(12) . . . . ?
C36 C49 C54 C53 178.2(7) . . . . ?
C52 C53 C54 C49 2.2(12) . . . . ?
C24 C25 C55 C60 -80.7(8) . . . . ?
C26 C25 C55 C60 103.8(7) . . . . ?
C24 C25 C55 C56 95.6(7) . . . . ?
C26 C25 C55 C56 -80.0(8) . . . . ?
C60 C55 C56 C57 4.7(9) . . . . ?
C25 C55 C56 C57 -171.6(5) . . . . ?
C55 C56 C57 C58 -1.5(9) . . . . ?
C56 C57 C58 C59 -2.5(9) . . . . ?
C56 C57 C58 C61 170.2(6) . . . . ?
C57 C58 C59 C60 3.2(9) . . . . ?
C61 C58 C59 C60 -168.9(5) . . . . ?
C56 C55 C60 C59 -4.0(9) . . . . ?
C25 C55 C60 C59 172.4(5) . . . . ?
C58 C59 C60 C55 0.0(9) . . . . ?
C59 C58 C61 C68 -3.7(8) . . . . ?
C57 C58 C61 C68 -175.8(5) . . . . ?
C59 C58 C61 C62 118.0(6) . . . . ?
C57 C58 C61 C62 -54.2(7) . . . . ?
C59 C58 C61 C74 -120.8(6) . . . . ?
C57 C58 C61 C74 67.1(7) . . . . ?
C68 C61 C62 C63 -111.0(7) . . . . ?
C58 C61 C62 C63 126.9(6) . . . . ?
C74 C61 C62 C63 5.3(8) . . . . ?
C68 C61 C62 C67 72.5(7) . . . . ?
C58 C61 C62 C67 -49.7(7) . . . . ?
C74 C61 C62 C67 -171.2(6) . . . . ?
C67 C62 C63 C64 -0.5(10) . . . . ?
C61 C62 C63 C64 -177.1(6) . . . . ?
C62 C63 C64 C65 -0.7(11) . . . . ?
C63 C64 C65 C66 1.1(11) . . . . ?
C64 C65 C66 C67 -0.2(11) . . . . ?
C65 C66 C67 C62 -1.0(11) . . . . ?
C63 C62 C67 C66 1.4(10) . . . . ?
C61 C62 C67 C66 178.3(6) . . . . ?
C58 C61 C68 C73 116.3(7) . . . . ?
C62 C61 C68 C73 -1.9(9) . . . . ?
C74 C61 C68 C73 -122.3(7) . . . . ?
C58 C61 C68 C69 -66.1(7) . . . . ?
C62 C61 C68 C69 175.7(6) . . . . ?
C74 C61 C68 C69 55.3(8) . . . . ?
C73 C68 C69 C70 -2.1(10) . . . . ?
C61 C68 C69 C70 -179.9(6) . . . . ?
C68 C69 C70 C71 1.8(11) . . . . ?
C69 C70 C71 C72 -1.2(11) . . . . ?
C70 C71 C72 C73 0.9(13) . . . . ?
C69 C68 C73 C72 1.9(11) . . . . ?
C61 C68 C73 C72 179.6(7) . . . . ?
C71 C72 C73 C68 -1.4(13) . . . . ?
C68 C61 C74 C79 -124.1(7) . . . . ?
C58 C61 C74 C79 -2.4(10) . . . . ?
C62 C61 C74 C79 115.4(7) . . . . ?
C68 C61 C74 C75 52.8(8) . . . . ?
C58 C61 C74 C75 174.5(6) . . . . ?
C62 C61 C74 C75 -67.7(8) . . . . ?
C79 C74 C75 C76 -0.7(11) . . . . ?
C61 C74 C75 C76 -177.8(6) . . . . ?
C74 C75 C76 C77 -0.8(11) . . . . ?
C75 C76 C77 C78 0.8(11) . . . . ?
C76 C77 C78 C79 0.8(12) . . . . ?
C75 C74 C79 C78 2.3(11) . . . . ?
C61 C74 C79 C78 179.2(7) . . . . ?
C77 C78 C79 C74 -2.4(12) . . . . ?
C26 C27 C80 C81 -92.2(9) . . . . ?
C28 C27 C80 C81 84.7(10) . . . . ?
C27 C80 C81 C82 178.0(9) . . . . ?
C80 C81 C82 C83 -77.6(14) . . . . ?
C89 C84 C85 C86 0.6(14) . . . . ?
C90 C84 C85 C86 177.8(8) . . . . ?
C84 C85 C86 C87 -2.3(13) . . . . ?
C84 C85 C86 C91 -179.0(8) . . . . ?
C85 C86 C87 C88 2.3(16) . . . . ?
C91 C86 C87 C88 178.9(11) . . . . ?
C86 C87 C88 C89 -1(2) . . . . ?
C86 C87 C88 C92 175.9(14) . . . . ?
C85 C84 C89 C88 1.2(18) . . . . ?
C90 C84 C89 C88 -175.9(12) . . . . ?
C87 C88 C89 C84 -1(2) . . . . ?
C92 C88 C89 C84 -177.6(15) . . . . ?
C98 C93 C94 C95 0.3(12) . . . . ?
C99 C93 C94 C95 174.2(7) . . . . ?
C93 C94 C95 C96 0.7(13) . . . . ?
C93 C94 C95 C100 -179.4(8) . . . . ?
C94 C95 C96 C97 -1.7(13) . . . . ?
C100 C95 C96 C97 178.4(8) . . . . ?
C95 C96 C97 C98 1.6(13) . . . . ?
C95 C96 C97 C101 -176.6(8) . . . . ?
C94 C93 C98 C97 -0.4(12) . . . . ?
C99 C93 C98 C97 -174.1(7) . . . . ?
C96 C97 C98 C93 -0.5(13) . . . . ?
C101 C97 C98 C93 177.7(8) . . . . ?
O1 C1 N1 C007 -177.4(6) . . . . ?
C2 C1 N1 C007 3.6(9) . . . . ?
O1 C1 N1 C24 8.1(8) . . . . ?
C2 C1 N1 C24 -171.0(5) . . . . ?
O2 C007 N1 C1 -174.4(6) . . . . ?
C10 C007 N1 C1 4.7(9) . . . . ?
O2 C007 N1 C24 0.2(8) . . . . ?
C10 C007 N1 C24 179.3(5) . . . . ?
C25 C24 N1 C1 -98.8(7) . . . . ?
C29 C24 N1 C1 80.0(8) . . . . ?
C25 C24 N1 C007 86.2(7) . . . . ?
C29 C24 N1 C007 -94.9(7) . . . . ?

_refine_diff_density_max         0.388
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.063




