# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cbo1
_database_code_depnum_ccdc_archive 'CCDC 2072797'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.65 H50.60 N2 O5'
_chemical_formula_weight         671.27

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   35.1098(13)
_cell_length_b                   10.3315(3)
_cell_length_c                   20.2989(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7363.2(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    31566
_cell_measurement_theta_min      4.46
_cell_measurement_theta_max      62.59

_exptl_crystal_description       plank
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  1.508
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            24471
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.461
_diffrn_reflns_theta_max         62.378
_diffrn_reflns_theta_full        62.378
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.961
_reflns_number_total             5624
_reflns_number_gt                4505
_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       'X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.73.0.0 (STOE, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0937P)²+4.6459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00077(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5624
_refine_ls_number_parameters     566
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1758
_refine_ls_wR_factor_gt          0.1622
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.112
_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 0.32292(7) 0.4788(2) 0.58635(11) 0.0425(6) Uani 1 1 d D . . . .
H1 H 0.306605 0.529882 0.555457 0.051 Uiso 1 1 calc R U . . .
C2 C 0.36481(7) 0.3454(2) 0.66712(12) 0.0433(6) Uani 1 1 d D . . . .
H2 H 0.380485 0.293197 0.698509 0.052 Uiso 1 1 calc R U . . .
C11 C 0.31643(7) 0.3336(2) 0.58124(12) 0.0464(6) Uani 1 1 d D . . . .
C12 C 0.29105(8) 0.2729(3) 0.53866(13) 0.0550(7) Uani 1 1 d D . . . .
H12 H 0.275101 0.322720 0.510605 0.066 Uiso 1 1 calc R U . . .
C13 C 0.28934(9) 0.1391(3) 0.53769(15) 0.0657(8) Uani 1 1 d D . . . .
C14 C 0.31263(9) 0.0664(3) 0.57997(16) 0.0658(9) Uani 1 1 d D . . . .
C15 C 0.33714(8) 0.1280(2) 0.62353(14) 0.0565(7) Uani 1 1 d D . . . .
H15 H 0.352487 0.078617 0.652735 0.068 Uiso 1 1 calc R U . . .
C16 C 0.33911(7) 0.2627(2) 0.62422(12) 0.0468(6) Uani 1 1 d D . . . .
O17 O 0.26624(7) 0.0689(2) 0.49603(12) 0.0851(8) Uani 1 1 d D . . . .
C17 C 0.24883(12) 0.1387(4) 0.44293(19) 0.0974(13) Uani 1 1 d D . . . .
H17A H 0.236182 0.077726 0.413129 0.146 Uiso 1 1 calc R U . . .
H17B H 0.268399 0.186754 0.418697 0.146 Uiso 1 1 calc R U . . .
H17C H 0.230005 0.199463 0.460693 0.146 Uiso 1 1 calc R U . . .
O18 O 0.30963(8) -0.0657(2) 0.57442(13) 0.0892(8) Uani 1 1 d D . . . .
C18 C 0.33934(12) -0.1388(3) 0.6040(3) 0.1133(17) Uani 1 1 d D . . . .
H18A H 0.336118 -0.230559 0.593008 0.170 Uiso 1 1 calc R U . . .
H18B H 0.338415 -0.127886 0.651905 0.170 Uiso 1 1 calc R U . . .
H18C H 0.363991 -0.108492 0.587399 0.170 Uiso 1 1 calc R U . . .
C21 C 0.31688(6) 0.5150(2) 0.65827(11) 0.0397(5) Uani 1 1 d D . . . .
C22 C 0.29337(7) 0.6126(2) 0.68134(12) 0.0422(6) Uani 1 1 d D . . . .
H22 H 0.277297 0.658249 0.651723 0.051 Uiso 1 1 calc R U . . .
C23 C 0.29337(6) 0.6432(2) 0.74751(12) 0.0434(6) Uani 1 1 d D . . . .
C24 C 0.31695(7) 0.5740(2) 0.79103(12) 0.0424(6) Uani 1 1 d D . . . .
C25 C 0.33996(6) 0.4746(2) 0.76838(11) 0.0412(6) Uani 1 1 d D . . . .
H25 H 0.355628 0.427436 0.798031 0.049 Uiso 1 1 calc R U . . .
C26 C 0.33976(6) 0.4450(2) 0.70162(12) 0.0400(5) Uani 1 1 d D . . . .
O27 O 0.27213(5) 0.73923(18) 0.77536(9) 0.0575(5) Uani 1 1 d D . . . .
C27 C 0.24834(9) 0.8117(3) 0.73141(15) 0.0672(8) Uani 1 1 d D . . . .
H27A H 0.234614 0.878337 0.756252 0.101 Uiso 1 1 calc R U . . .
H27B H 0.230000 0.753383 0.710349 0.101 Uiso 1 1 calc R U . . .
H27C H 0.264133 0.852933 0.697589 0.101 Uiso 1 1 calc R U . . .
O28 O 0.31503(5) 0.61226(17) 0.85573(8) 0.0536(5) Uani 1 1 d D . . . .
C28 C 0.33977(8) 0.5472(3) 0.90038(13) 0.0567(7) Uani 1 1 d D . . . .
H28A H 0.337001 0.584850 0.944445 0.085 Uiso 1 1 calc R U . . .
H28B H 0.366180 0.556971 0.885564 0.085 Uiso 1 1 calc R U . . .
H28C H 0.333158 0.455123 0.901880 0.085 Uiso 1 1 calc R U . . .
C31 C 0.36552(7) 0.5001(2) 0.57523(11) 0.0414(6) Uani 1 1 d D . . . .
C32 C 0.38188(7) 0.5827(2) 0.53207(12) 0.0437(6) Uani 1 1 d D . . . .
H32 H 0.366557 0.628235 0.501224 0.052 Uiso 1 1 calc R U . . .
C33 C 0.42223(7) 0.6018(2) 0.53276(11) 0.0430(6) Uani 1 1 d D . . . .
N34 N 0.43755(6) 0.68930(19) 0.49110(10) 0.0467(5) Uani 1 1 d D . . . .
C35 C 0.47540(7) 0.7108(2) 0.49737(12) 0.0457(6) Uani 1 1 d D . . . .
C36 C 0.49298(7) 0.8049(2) 0.45626(13) 0.0524(7) Uani 1 1 d D . . . .
H36 H 0.478182 0.847483 0.423619 0.063 Uiso 1 1 calc R U . . .
C37 C 0.53095(7) 0.8358(3) 0.46268(13) 0.0535(7) Uani 1 1 d D . . . .
C38 C 0.55336(7) 0.7708(2) 0.51196(13) 0.0511(6) Uani 1 1 d D . . . .
C39 C 0.53720(7) 0.6765(2) 0.54984(13) 0.0489(6) Uani 1 1 d D . . . .
H39 H 0.552577 0.631401 0.580764 0.059 Uiso 1 1 calc R U . . .
C40 C 0.49795(7) 0.6438(2) 0.54432(12) 0.0447(6) Uani 1 1 d D . . . .
N41 N 0.48300(6) 0.55226(19) 0.58421(10) 0.0457(5) Uani 1 1 d D . . . .
C42 C 0.44520(7) 0.5317(2) 0.57855(12) 0.0423(6) Uani 1 1 d D . . . .
C43 C 0.42731(7) 0.4407(2) 0.62172(12) 0.0440(6) Uani 1 1 d D . . . .
H43 H 0.442245 0.390115 0.651067 0.053 Uiso 1 1 calc R U . . .
C44 C 0.38887(7) 0.4270(2) 0.62048(11) 0.0415(6) Uani 1 1 d D . . . .
C51 C 0.54914(9) 0.9363(3) 0.41868(16) 0.0689(8) Uani 1 1 d D . . . .
H51A H 0.564660 0.994114 0.446849 0.083 Uiso 0.571(6) 1 calc R U P A 1
H51B H 0.566885 0.891086 0.388580 0.083 Uiso 0.571(6) 1 calc R U P A 1
H51C H 0.576399 0.914812 0.412707 0.083 Uiso 0.429(6) 1 calc R U P A 2
H51D H 0.547667 1.021839 0.440555 0.083 Uiso 0.429(6) 1 calc R U P A 2
C52 C 0.52363(15) 1.0191(5) 0.3778(3) 0.0588(14) Uani 0.571(6) 1 d D . P A 1
H52A H 0.503279 1.054560 0.406383 0.071 Uiso 0.571(6) 1 calc R U P A 1
H52B H 0.511316 0.964335 0.343978 0.071 Uiso 0.571(6) 1 calc R U P A 1
C53 C 0.54382(19) 1.1318(6) 0.3434(3) 0.0717(18) Uani 0.571(6) 1 d D . P A 1
H53A H 0.523969 1.187643 0.323675 0.086 Uiso 0.571(6) 1 calc R U P A 1
H53B H 0.556748 1.183620 0.377823 0.086 Uiso 0.571(6) 1 calc R U P A 1
C54 C 0.5714(2) 1.1039(8) 0.2930(4) 0.104(3) Uani 0.571(6) 1 d D . P A 1
H54A H 0.558263 1.065066 0.254597 0.125 Uiso 0.571(6) 1 calc R U P A 1
H54B H 0.589879 1.039622 0.309913 0.125 Uiso 0.571(6) 1 calc R U P A 1
C55 C 0.5927(2) 1.2245(8) 0.2708(4) 0.097(3) Uani 0.571(6) 1 d D . P A 1
H55A H 0.602408 1.270798 0.310131 0.116 Uiso 0.571(6) 1 calc R U P A 1
H55B H 0.614980 1.198221 0.243986 0.116 Uiso 0.571(6) 1 calc R U P A 1
C56 C 0.5681(3) 1.3156(9) 0.2309(4) 0.099(3) Uani 0.571(6) 1 d D . P A 1
H56A H 0.584325 1.379357 0.208714 0.149 Uiso 0.571(6) 1 calc R U P A 1
H56B H 0.550300 1.360363 0.260276 0.149 Uiso 0.571(6) 1 calc R U P A 1
H56C H 0.553839 1.266145 0.197999 0.149 Uiso 0.571(6) 1 calc R U P A 1
C61 C 0.59416(7) 0.8104(3) 0.52535(15) 0.0577(7) Uani 1 1 d D . . . .
H61A H 0.607899 0.818409 0.482953 0.069 Uiso 0.571(6) 1 calc R U P A 1
H61B H 0.606817 0.741929 0.551488 0.069 Uiso 0.571(6) 1 calc R U P A 1
H61C H 0.605392 0.847037 0.484678 0.069 Uiso 0.429(6) 1 calc R U P A 2
H61D H 0.609162 0.733044 0.537738 0.069 Uiso 0.429(6) 1 calc R U P A 2
C62 C 0.5968(4) 0.9382(11) 0.5624(6) 0.068(3) Uani 0.571(6) 1 d D . P A 1
H62A H 0.587732 1.009402 0.533789 0.082 Uiso 0.571(6) 1 calc R U P A 1
H62B H 0.580256 0.934975 0.601858 0.082 Uiso 0.571(6) 1 calc R U P A 1
C63 C 0.6377(4) 0.9644(18) 0.5833(10) 0.074(4) Uani 0.571(6) 1 d D . P A 1
H63A H 0.654306 0.965885 0.543872 0.089 Uiso 0.571(6) 1 calc R U P A 1
H63B H 0.646581 0.894038 0.612566 0.089 Uiso 0.571(6) 1 calc R U P A 1
C64 C 0.6406(2) 1.0953(6) 0.6197(4) 0.0781(19) Uani 0.571(6) 1 d D . P A 1
H64A H 0.633763 1.165771 0.588813 0.094 Uiso 0.571(6) 1 calc R U P A 1
H64B H 0.621856 1.096429 0.656170 0.094 Uiso 0.571(6) 1 calc R U P A 1
C65 C 0.6796(2) 1.1215(8) 0.6473(5) 0.082(2) Uani 0.571(6) 1 d D . P A 1
H65A H 0.680226 1.211148 0.664523 0.098 Uiso 0.571(6) 1 calc R U P A 1
H65B H 0.698392 1.116020 0.611040 0.098 Uiso 0.571(6) 1 calc R U P A 1
C66 C 0.6918(3) 1.0307(10) 0.7016(5) 0.099(3) Uani 0.571(6) 1 d D . P A 1
H66A H 0.717281 1.054981 0.717039 0.149 Uiso 0.571(6) 1 calc R U P A 1
H66B H 0.692394 0.941824 0.684704 0.149 Uiso 0.571(6) 1 calc R U P A 1
H66C H 0.673723 1.036237 0.738216 0.149 Uiso 0.571(6) 1 calc R U P A 1
C52B C 0.5294(2) 0.9454(9) 0.3488(4) 0.077(3) Uani 0.429(6) 1 d D . P A 2
H52C H 0.528218 0.857649 0.329410 0.092 Uiso 0.429(6) 1 calc R U P A 2
H52D H 0.502987 0.976464 0.354703 0.092 Uiso 0.429(6) 1 calc R U P A 2
C53B C 0.5501(3) 1.0361(7) 0.3003(4) 0.074(2) Uani 0.429(6) 1 d D . P A 2
H53C H 0.577844 1.019190 0.302747 0.089 Uiso 0.429(6) 1 calc R U P A 2
H53D H 0.541672 1.015524 0.254924 0.089 Uiso 0.429(6) 1 calc R U P A 2
C54B C 0.5432(6) 1.1748(8) 0.3132(8) 0.231(11) Uani 0.429(6) 1 d D . P A 2
H54C H 0.559759 1.199955 0.350512 0.277 Uiso 0.429(6) 1 calc R U P A 2
H54D H 0.516576 1.182935 0.328649 0.277 Uiso 0.429(6) 1 calc R U P A 2
C55B C 0.5490(3) 1.2767(10) 0.2586(6) 0.108(3) Uani 0.429(6) 1 d D . P A 2
H55C H 0.532678 1.257445 0.220012 0.130 Uiso 0.429(6) 1 calc R U P A 2
H55D H 0.542813 1.364479 0.274990 0.130 Uiso 0.429(6) 1 calc R U P A 2
C56B C 0.5908(4) 1.2664(19) 0.2407(12) 0.172(9) Uani 0.429(6) 1 d D . P A 2
H56D H 0.598289 1.342354 0.214931 0.258 Uiso 0.429(6) 1 calc R U P A 2
H56E H 0.594959 1.187871 0.214656 0.258 Uiso 0.429(6) 1 calc R U P A 2
H56F H 0.606037 1.262314 0.281085 0.258 Uiso 0.429(6) 1 calc R U P A 2
C62B C 0.5966(5) 0.9118(14) 0.5812(8) 0.063(4) Uani 0.429(6) 1 d D . P A 2
H62C H 0.581951 0.989283 0.567860 0.076 Uiso 0.429(6) 1 calc R U P A 2
H62D H 0.584249 0.875570 0.620984 0.076 Uiso 0.429(6) 1 calc R U P A 2
C63B C 0.6367(5) 0.954(3) 0.5995(13) 0.079(6) Uani 0.429(6) 1 d D . P A 2
H63C H 0.648024 0.998784 0.561059 0.095 Uiso 0.429(6) 1 calc R U P A 2
H63D H 0.652130 0.875613 0.607973 0.095 Uiso 0.429(6) 1 calc R U P A 2
C64B C 0.6399(2) 1.0443(10) 0.6600(5) 0.085(3) Uani 0.429(6) 1 d D . P A 2
H64C H 0.626385 1.126154 0.650368 0.102 Uiso 0.429(6) 1 calc R U P A 2
H64D H 0.627055 1.002813 0.697900 0.102 Uiso 0.429(6) 1 calc R U P A 2
C65B C 0.6810(4) 1.0758(15) 0.6795(7) 0.104(5) Uani 0.429(6) 1 d D . P A 2
H65C H 0.695786 0.994726 0.683553 0.125 Uiso 0.429(6) 1 calc R U P A 2
H65D H 0.681224 1.120090 0.722736 0.125 Uiso 0.429(6) 1 calc R U P A 2
C66B C 0.6992(4) 1.1631(12) 0.6274(6) 0.108(4) Uani 0.429(6) 1 d D . P A 2
H66D H 0.722904 1.199528 0.644819 0.162 Uiso 0.429(6) 1 calc R U P A 2
H66E H 0.681601 1.233438 0.616288 0.162 Uiso 0.429(6) 1 calc R U P A 2
H66F H 0.704703 1.112178 0.587829 0.162 Uiso 0.429(6) 1 calc R U P A 2
O71 O 0.41449(10) 0.6450(4) 0.35414(18) 0.0855(13) Uani 0.651(5) 1 d . . P B 1
H71 H 0.423(2) 0.679(8) 0.411(4) 0.17(3) Uiso 0.651(5) 1 d . . P B 1
C72 C 0.44710(12) 0.6536(5) 0.3152(2) 0.0595(13) Uani 0.651(5) 1 d . . P B 1
H72A H 0.449787 0.742245 0.298630 0.089 Uiso 0.651(5) 1 calc R U P B 1
H72B H 0.444939 0.593660 0.277989 0.089 Uiso 0.651(5) 1 calc R U P B 1
H72C H 0.469486 0.631019 0.341639 0.089 Uiso 0.651(5) 1 calc R U P B 1
O72 O 0.51644(17) 0.3975(7) 0.6888(3) 0.078(2) Uani 0.349(5) 1 d . . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.521(3) . ?
C1 C21 1.522(3) . ?
C1 C31 1.528(3) . ?
C1 H1 1.0000 . ?
C2 C16 1.517(3) . ?
C2 C44 1.523(3) . ?
C2 C26 1.524(3) . ?
C2 H2 1.0000 . ?
C11 C16 1.390(4) . ?
C11 C12 1.390(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 O17 1.378(3) . ?
C13 C14 1.403(5) . ?
C14 O18 1.374(3) . ?
C14 C15 1.388(4) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
O17 C17 1.434(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O18 C18 1.421(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.384(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 O27 1.363(3) . ?
C23 C24 1.406(3) . ?
C24 O28 1.373(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
O27 C27 1.433(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O28 C28 1.424(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C31 C32 1.352(3) . ?
C31 C44 1.444(3) . ?
C32 C33 1.431(3) . ?
C32 H32 0.9500 . ?
C33 N34 1.349(3) . ?
C33 C42 1.428(3) . ?
N34 C35 1.353(3) . ?
C35 C40 1.419(4) . ?
C35 C36 1.422(3) . ?
C36 C37 1.377(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.439(4) . ?
C37 C51 1.512(4) . ?
C38 C39 1.365(4) . ?
C38 C61 1.514(4) . ?
C39 C40 1.423(3) . ?
C39 H39 0.9500 . ?
C40 N41 1.352(3) . ?
N41 C42 1.349(3) . ?
C42 C43 1.431(3) . ?
C43 C44 1.357(3) . ?
C43 H43 0.9500 . ?
C51 C52 1.491(6) . ?
C51 C52B 1.580(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 H51C 0.9900 . ?
C51 H51D 0.9900 . ?
C52 C53 1.531(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.438(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.522(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.513(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.522(9) . ?
C61 C62B 1.547(11) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 H61C 0.9900 . ?
C61 H61D 0.9900 . ?
C62 C63 1.521(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.545(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.506(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.509(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C52B C53B 1.541(8) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.477(10) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.541(12) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B C56B 1.515(12) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C62B C63B 1.518(11) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.547(12) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B C65B 1.528(11) . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65B C66B 1.529(11) . ?
C65B H65C 0.9900 . ?
C65B H65D 0.9900 . ?
C66B H66D 0.9800 . ?
C66B H66E 0.9800 . ?
C66B H66F 0.9800 . ?
O71 C72 1.394(5) . ?
O71 H71 1.25(9) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 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
C11 C1 C21 106.69(19) . . ?
C11 C1 C31 106.17(19) . . ?
C21 C1 C31 104.04(19) . . ?
C11 C1 H1 113.1 . . ?
C21 C1 H1 113.1 . . ?
C31 C1 H1 113.1 . . ?
C16 C2 C44 106.54(19) . . ?
C16 C2 C26 107.51(19) . . ?
C44 C2 C26 103.41(18) . . ?
C16 C2 H2 112.9 . . ?
C44 C2 H2 112.9 . . ?
C26 C2 H2 112.9 . . ?
C16 C11 C12 121.3(2) . . ?
C16 C11 C1 113.0(2) . . ?
C12 C11 C1 125.6(2) . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
O17 C13 C12 124.1(3) . . ?
O17 C13 C14 115.9(3) . . ?
C12 C13 C14 120.0(3) . . ?
O18 C14 C15 123.7(3) . . ?
O18 C14 C13 115.9(3) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 119.4(2) . . ?
C11 C16 C2 113.8(2) . . ?
C15 C16 C2 126.7(2) . . ?
C13 O17 C17 116.5(3) . . ?
O17 C17 H17A 109.5 . . ?
O17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O17 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 O18 C18 115.9(3) . . ?
O18 C18 H18A 109.5 . . ?
O18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O18 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 120.5(2) . . ?
C22 C21 C1 125.9(2) . . ?
C26 C21 C1 113.4(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
O27 C23 C22 124.8(2) . . ?
O27 C23 C24 115.6(2) . . ?
C22 C23 C24 119.7(2) . . ?
O28 C24 C25 124.0(2) . . ?
O28 C24 C23 115.2(2) . . ?
C25 C24 C23 120.8(2) . . ?
C24 C25 C26 118.9(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C21 120.3(2) . . ?
C25 C26 C2 126.4(2) . . ?
C21 C26 C2 113.1(2) . . ?
C23 O27 C27 116.1(2) . . ?
O27 C27 H27A 109.5 . . ?
O27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O27 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 O28 C28 116.31(19) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C31 C44 120.1(2) . . ?
C32 C31 C1 127.1(2) . . ?
C44 C31 C1 112.72(19) . . ?
C31 C32 C33 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
N34 C33 C42 121.5(2) . . ?
N34 C33 C32 118.7(2) . . ?
C42 C33 C32 119.7(2) . . ?
C33 N34 C35 116.3(2) . . ?
N34 C35 C40 122.1(2) . . ?
N34 C35 C36 118.9(2) . . ?
C40 C35 C36 119.0(2) . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 119.2(2) . . ?
C36 C37 C51 120.8(3) . . ?
C38 C37 C51 120.0(2) . . ?
C39 C38 C37 119.8(2) . . ?
C39 C38 C61 119.0(2) . . ?
C37 C38 C61 121.1(2) . . ?
C38 C39 C40 121.8(2) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
N41 C40 C35 121.8(2) . . ?
N41 C40 C39 119.7(2) . . ?
C35 C40 C39 118.5(2) . . ?
C42 N41 C40 116.2(2) . . ?
N41 C42 C33 122.1(2) . . ?
N41 C42 C43 118.9(2) . . ?
C33 C42 C43 119.0(2) . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C31 121.5(2) . . ?
C43 C44 C2 126.7(2) . . ?
C31 C44 C2 111.7(2) . . ?
C52 C51 C37 118.0(3) . . ?
C37 C51 C52B 112.7(3) . . ?
C52 C51 H51A 107.8 . . ?
C37 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
C37 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C37 C51 H51C 109.0 . . ?
C52B C51 H51C 109.0 . . ?
C37 C51 H51D 109.0 . . ?
C52B C51 H51D 109.0 . . ?
H51C C51 H51D 107.8 . . ?
C51 C52 C53 114.3(4) . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52B 108.7 . . ?
C53 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 119.0(6) . . ?
C54 C53 H53A 107.6 . . ?
C52 C53 H53A 107.6 . . ?
C54 C53 H53B 107.6 . . ?
C52 C53 H53B 107.6 . . ?
H53A C53 H53B 107.0 . . ?
C53 C54 C55 112.2(7) . . ?
C53 C54 H54A 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
C56 C55 C54 112.7(6) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C38 C61 C62 112.4(6) . . ?
C38 C61 C62B 111.6(7) . . ?
C38 C61 H61A 109.1 . . ?
C62 C61 H61A 109.1 . . ?
C38 C61 H61B 109.1 . . ?
C62 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C38 C61 H61C 109.3 . . ?
C62B C61 H61C 109.3 . . ?
C38 C61 H61D 109.3 . . ?
C62B C61 H61D 109.3 . . ?
H61C C61 H61D 108.0 . . ?
C63 C62 C61 110.5(9) . . ?
C63 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 110.6(10) . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 113.3(8) . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64B 108.9 . . ?
C63 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 114.8(8) . . ?
C64 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
C64 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C53B C52B C51 113.8(6) . . ?
C53B C52B H52C 108.8 . . ?
C51 C52B H52C 108.8 . . ?
C53B C52B H52D 108.8 . . ?
C51 C52B H52D 108.8 . . ?
H52C C52B H52D 107.7 . . ?
C54B C53B C52B 113.5(8) . . ?
C54B C53B H53C 108.9 . . ?
C52B C53B H53C 108.9 . . ?
C54B C53B H53D 108.9 . . ?
C52B C53B H53D 108.9 . . ?
H53C C53B H53D 107.7 . . ?
C53B C54B C55B 120.9(9) . . ?
C53B C54B H54C 107.1 . . ?
C55B C54B H54C 107.1 . . ?
C53B C54B H54D 107.1 . . ?
C55B C54B H54D 107.1 . . ?
H54C C54B H54D 106.8 . . ?
C56B C55B C54B 104.5(10) . . ?
C56B C55B H55C 110.8 . . ?
C54B C55B H55C 110.8 . . ?
C56B C55B H55D 110.8 . . ?
C54B C55B H55D 110.8 . . ?
H55C C55B H55D 108.9 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C63B C62B C61 115.2(11) . . ?
C63B C62B H62C 108.5 . . ?
C61 C62B H62C 108.5 . . ?
C63B C62B H62D 108.5 . . ?
C61 C62B H62D 108.5 . . ?
H62C C62B H62D 107.5 . . ?
C62B C63B C64B 115.8(12) . . ?
C62B C63B H63C 108.3 . . ?
C64B C63B H63C 108.3 . . ?
C62B C63B H63D 108.3 . . ?
C64B C63B H63D 108.3 . . ?
H63C C63B H63D 107.4 . . ?
C65B C64B C63B 113.8(10) . . ?
C65B C64B H64C 108.8 . . ?
C63B C64B H64C 108.8 . . ?
C65B C64B H64D 108.8 . . ?
C63B C64B H64D 108.8 . . ?
H64C C64B H64D 107.7 . . ?
C64B C65B C66B 109.9(11) . . ?
C64B C65B H65C 109.7 . . ?
C66B C65B H65C 109.7 . . ?
C64B C65B H65D 109.7 . . ?
C66B C65B H65D 109.7 . . ?
H65C C65B H65D 108.2 . . ?
C65B C66B H66D 109.5 . . ?
C65B C66B H66E 109.5 . . ?
H66D C66B H66E 109.5 . . ?
C65B C66B H66F 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?
C72 O71 H71 107(4) . . ?
O71 C72 H72A 109.5 . . ?
O71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
O71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C1 C11 C16 -55.0(3) . . . . ?
C31 C1 C11 C16 55.5(3) . . . . ?
C21 C1 C11 C12 125.4(3) . . . . ?
C31 C1 C11 C12 -124.1(3) . . . . ?
C16 C11 C12 C13 -2.2(4) . . . . ?
C1 C11 C12 C13 177.4(2) . . . . ?
C11 C12 C13 O17 -177.7(2) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
O17 C13 C14 O18 0.2(4) . . . . ?
C12 C13 C14 O18 -178.5(2) . . . . ?
O17 C13 C14 C15 179.6(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
O18 C14 C15 C16 178.0(2) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C12 C11 C16 C15 1.7(4) . . . . ?
C1 C11 C16 C15 -177.9(2) . . . . ?
C12 C11 C16 C2 -179.6(2) . . . . ?
C1 C11 C16 C2 0.7(3) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C14 C15 C16 C2 -178.4(2) . . . . ?
C44 C2 C16 C11 -56.9(3) . . . . ?
C26 C2 C16 C11 53.4(3) . . . . ?
C44 C2 C16 C15 121.7(3) . . . . ?
C26 C2 C16 C15 -128.0(3) . . . . ?
C12 C13 O17 C17 12.3(4) . . . . ?
C14 C13 O17 C17 -166.4(3) . . . . ?
C15 C14 O18 C18 -14.8(4) . . . . ?
C13 C14 O18 C18 164.5(3) . . . . ?
C11 C1 C21 C22 -128.5(2) . . . . ?
C31 C1 C21 C22 119.5(2) . . . . ?
C11 C1 C21 C26 55.6(3) . . . . ?
C31 C1 C21 C26 -56.4(2) . . . . ?
C26 C21 C22 C23 1.8(3) . . . . ?
C1 C21 C22 C23 -173.8(2) . . . . ?
C21 C22 C23 O27 178.4(2) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
O27 C23 C24 O28 0.5(3) . . . . ?
C22 C23 C24 O28 179.7(2) . . . . ?
O27 C23 C24 C25 -179.7(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
O28 C24 C25 C26 -179.5(2) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C21 0.4(3) . . . . ?
C24 C25 C26 C2 175.9(2) . . . . ?
C22 C21 C26 C25 -1.7(3) . . . . ?
C1 C21 C26 C25 174.5(2) . . . . ?
C22 C21 C26 C2 -177.7(2) . . . . ?
C1 C21 C26 C2 -1.6(3) . . . . ?
C16 C2 C26 C25 131.5(2) . . . . ?
C44 C2 C26 C25 -116.1(2) . . . . ?
C16 C2 C26 C21 -52.7(2) . . . . ?
C44 C2 C26 C21 59.7(2) . . . . ?
C22 C23 O27 C27 0.1(4) . . . . ?
C24 C23 O27 C27 179.2(2) . . . . ?
C25 C24 O28 C28 2.7(3) . . . . ?
C23 C24 O28 C28 -177.5(2) . . . . ?
C11 C1 C31 C32 128.3(3) . . . . ?
C21 C1 C31 C32 -119.3(3) . . . . ?
C11 C1 C31 C44 -56.1(2) . . . . ?
C21 C1 C31 C44 56.3(2) . . . . ?
C44 C31 C32 C33 -2.4(3) . . . . ?
C1 C31 C32 C33 173.0(2) . . . . ?
C31 C32 C33 N34 -177.0(2) . . . . ?
C31 C32 C33 C42 1.0(4) . . . . ?
C42 C33 N34 C35 -3.0(3) . . . . ?
C32 C33 N34 C35 175.0(2) . . . . ?
C33 N34 C35 C40 1.0(3) . . . . ?
C33 N34 C35 C36 -178.0(2) . . . . ?
N34 C35 C36 C37 176.6(2) . . . . ?
C40 C35 C36 C37 -2.4(4) . . . . ?
C35 C36 C37 C38 0.3(4) . . . . ?
C35 C36 C37 C51 -179.8(3) . . . . ?
C36 C37 C38 C39 2.5(4) . . . . ?
C51 C37 C38 C39 -177.5(3) . . . . ?
C36 C37 C38 C61 -174.0(2) . . . . ?
C51 C37 C38 C61 6.0(4) . . . . ?
C37 C38 C39 C40 -3.0(4) . . . . ?
C61 C38 C39 C40 173.6(2) . . . . ?
N34 C35 C40 N41 1.8(4) . . . . ?
C36 C35 C40 N41 -179.2(2) . . . . ?
N34 C35 C40 C39 -177.1(2) . . . . ?
C36 C35 C40 C39 1.9(3) . . . . ?
C38 C39 C40 N41 -178.1(2) . . . . ?
C38 C39 C40 C35 0.8(4) . . . . ?
C35 C40 N41 C42 -2.4(3) . . . . ?
C39 C40 N41 C42 176.5(2) . . . . ?
C40 N41 C42 C33 0.4(3) . . . . ?
C40 N41 C42 C43 -176.9(2) . . . . ?
N34 C33 C42 N41 2.4(4) . . . . ?
C32 C33 C42 N41 -175.6(2) . . . . ?
N34 C33 C42 C43 179.7(2) . . . . ?
C32 C33 C42 C43 1.7(3) . . . . ?
N41 C42 C43 C44 174.4(2) . . . . ?
C33 C42 C43 C44 -3.0(3) . . . . ?
C42 C43 C44 C31 1.6(4) . . . . ?
C42 C43 C44 C2 -173.5(2) . . . . ?
C32 C31 C44 C43 1.1(4) . . . . ?
C1 C31 C44 C43 -174.9(2) . . . . ?
C32 C31 C44 C2 176.9(2) . . . . ?
C1 C31 C44 C2 0.9(3) . . . . ?
C16 C2 C44 C43 -129.6(3) . . . . ?
C26 C2 C44 C43 117.2(3) . . . . ?
C16 C2 C44 C31 54.8(2) . . . . ?
C26 C2 C44 C31 -58.4(2) . . . . ?
C36 C37 C51 C52 11.9(5) . . . . ?
C38 C37 C51 C52 -168.2(4) . . . . ?
C36 C37 C51 C52B -29.1(6) . . . . ?
C38 C37 C51 C52B 150.9(5) . . . . ?
C37 C51 C52 C53 170.8(4) . . . . ?
C51 C52 C53 C54 66.1(8) . . . . ?
C52 C53 C54 C55 -171.9(6) . . . . ?
C53 C54 C55 C56 -71.3(10) . . . . ?
C39 C38 C61 C62 -102.9(6) . . . . ?
C37 C38 C61 C62 73.6(7) . . . . ?
C39 C38 C61 C62B -84.0(8) . . . . ?
C37 C38 C61 C62B 92.5(8) . . . . ?
C38 C61 C62 C63 171.9(12) . . . . ?
C61 C62 C63 C64 178.9(12) . . . . ?
C62 C63 C64 C65 174.6(13) . . . . ?
C63 C64 C65 C66 -65.8(15) . . . . ?
C37 C51 C52B C53B -173.5(6) . . . . ?
C51 C52B C53B C54B -76.9(14) . . . . ?
C52B C53B C54B C55B -158.4(13) . . . . ?
C53B C54B C55B C56B -61(2) . . . . ?
C38 C61 C62B C63B 178.2(17) . . . . ?
C61 C62B C63B C64B -173.8(18) . . . . ?
C62B C63B C64B C65B 175.6(19) . . . . ?
C63B C64B C65B C66B 70(2) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.048


####################################################################### 
# 
# 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_cbo3
_database_code_depnum_ccdc_archive 'CCDC 2072798'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H52 Cl4 N2 O4'
_chemical_formula_weight         838.69

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'
Cl Cl 0.3639 0.7018 '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                   10.0510(6)
_cell_length_b                   12.6954(7)
_cell_length_c                   17.8371(10)
_cell_angle_alpha                97.547(4)
_cell_angle_beta                 103.429(4)
_cell_angle_gamma                98.626(4)
_cell_volume                     2155.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10067
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      69.75

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    2.847
_shelx_estimated_absorpt_T_min   0.675
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  1.686
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            17852
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         60.002
_diffrn_reflns_theta_full        60.002
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6371
_reflns_number_gt                3723
_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       'X-Area Pilatus3_SV 1.31.144.0 (STOE, 2018)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'X-Area Integrate 1.73.0.0 (STOE, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0919P)²+2.7224P] 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         6371
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1709
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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 0.9099(5) 0.5616(4) 0.8153(3) 0.0423(12) Uani 1 1 d . . . . .
H1 H 0.913580 0.569049 0.872316 0.051 Uiso 1 1 calc R U . . .
C2 C 0.9024(5) 0.5435(4) 0.6681(3) 0.0418(12) Uani 1 1 d . . . . .
H2 H 0.899961 0.537204 0.611318 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8093(5) 0.4606(4) 0.7666(3) 0.0418(12) Uani 1 1 d . . . . .
C12 C 0.7285(5) 0.3851(4) 0.7928(3) 0.0492(13) Uani 1 1 d . . . . .
H12 H 0.736176 0.389984 0.847326 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6331(5) 0.2995(4) 0.7392(3) 0.0486(13) Uani 1 1 d . . . . .
N14 N 0.5503(5) 0.2280(4) 0.7654(3) 0.0558(12) Uani 1 1 d . . . . .
C15 C 0.4558(6) 0.1510(4) 0.7098(4) 0.0556(15) Uani 1 1 d . . . . .
C16 C 0.3646(6) 0.0715(5) 0.7338(4) 0.0645(16) Uani 1 1 d . . . . .
H16 H 0.370969 0.072949 0.787883 0.077 Uiso 1 1 calc R U . . .
C17 C 0.2693(6) -0.0057(5) 0.6800(4) 0.0650(17) Uani 1 1 d . . . . .
C18 C 0.2585(6) -0.0102(4) 0.5979(4) 0.0596(16) Uani 1 1 d . . . . .
C19 C 0.3467(6) 0.0644(4) 0.5752(4) 0.0581(15) Uani 1 1 d . . . . .
H19 H 0.340539 0.061607 0.521036 0.070 Uiso 1 1 calc R U . . .
C20 C 0.4471(5) 0.1457(4) 0.6299(3) 0.0515(14) Uani 1 1 d . . . . .
N21 N 0.5326(5) 0.2160(3) 0.6030(3) 0.0534(12) Uani 1 1 d . . . . .
C22 C 0.6246(5) 0.2936(4) 0.6577(3) 0.0472(13) Uani 1 1 d . . . . .
C23 C 0.7135(5) 0.3718(4) 0.6317(3) 0.0444(12) Uani 1 1 d . . . . .
H23 H 0.710109 0.367326 0.577651 0.053 Uiso 1 1 calc R U . . .
C24 C 0.8025(5) 0.4521(4) 0.6853(3) 0.0415(12) Uani 1 1 d . . . . .
C31 C 1.0514(5) 0.5540(4) 0.7987(3) 0.0445(12) Uani 1 1 d . . . . .
C32 C 1.1754(5) 0.5560(4) 0.8549(3) 0.0440(12) Uani 1 1 d . . . . .
C33 C 1.2913(5) 0.5378(4) 0.8274(3) 0.0462(13) Uani 1 1 d . . . . .
C34 C 1.2845(5) 0.5211(4) 0.7487(3) 0.0454(13) Uani 1 1 d . . . . .
C35 C 1.1598(5) 0.5206(4) 0.6927(3) 0.0432(12) Uani 1 1 d . . . . .
C36 C 1.0455(5) 0.5401(4) 0.7194(3) 0.0408(12) Uani 1 1 d . . . . .
C37 C 1.1865(6) 0.5760(4) 0.9401(3) 0.0559(14) Uani 1 1 d . . . . .
H37A H 1.121875 0.624183 0.950911 0.067 Uiso 1 1 calc R U . . .
H37B H 1.282339 0.613075 0.968402 0.067 Uiso 1 1 calc R U . . .
Cl1 Cl 1.14597(19) 0.45262(14) 0.97546(9) 0.0779(5) Uani 1 1 d . . . . .
O38 O 1.4160(4) 0.5436(3) 0.8820(2) 0.0605(10) Uani 1 1 d . . . . .
C38 C 1.4557(6) 0.4403(5) 0.8898(4) 0.0699(17) Uani 1 1 d . . . . .
H38A H 1.549939 0.451473 0.924196 0.105 Uiso 1 1 calc R U . . .
H38B H 1.453704 0.401534 0.838219 0.105 Uiso 1 1 calc R U . . .
H38C H 1.390345 0.397689 0.912463 0.105 Uiso 1 1 calc R U . . .
O39 O 1.3974(3) 0.4969(3) 0.7228(2) 0.0566(10) Uani 1 1 d . . . . .
C39 C 1.4939(6) 0.5891(6) 0.7200(5) 0.099(3) Uani 1 1 d . . . . .
H39A H 1.563761 0.566357 0.694421 0.148 Uiso 1 1 calc R U . . .
H39B H 1.539939 0.627117 0.773349 0.148 Uiso 1 1 calc R U . . .
H39C H 1.444559 0.637618 0.690316 0.148 Uiso 1 1 calc R U . . .
C40 C 1.1523(5) 0.4948(4) 0.6079(3) 0.0475(13) Uani 1 1 d . . . . .
H40A H 1.063133 0.445393 0.580836 0.057 Uiso 1 1 calc R U . . .
H40B H 1.228886 0.456707 0.601098 0.057 Uiso 1 1 calc R U . . .
Cl2 Cl 1.16492(16) 0.61429(12) 0.56323(9) 0.0657(4) Uani 1 1 d . . . . .
C41 C 0.8622(5) 0.6563(4) 0.7792(3) 0.0423(12) Uani 1 1 d . . . . .
C42 C 0.8168(5) 0.7421(4) 0.8169(3) 0.0468(13) Uani 1 1 d . . . . .
C43 C 0.7699(5) 0.8186(4) 0.7733(3) 0.0519(14) Uani 1 1 d . . . . .
C44 C 0.7663(5) 0.8089(4) 0.6939(3) 0.0525(14) Uani 1 1 d . . . . .
C45 C 0.8121(5) 0.7229(4) 0.6561(3) 0.0437(12) Uani 1 1 d . . . . .
C46 C 0.8596(5) 0.6467(4) 0.7002(3) 0.0403(12) Uani 1 1 d . . . . .
C47 C 0.8112(6) 0.7513(5) 0.9004(3) 0.0608(15) Uani 1 1 d . . . . .
H47A H 0.780045 0.678532 0.911483 0.073 Uiso 1 1 calc R U . . .
H47B H 0.742414 0.796507 0.909476 0.073 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9775(2) 0.80999(19) 0.96557(11) 0.1064(7) Uani 1 1 d . . . . .
O48 O 0.7159(4) 0.9000(3) 0.8087(2) 0.0676(11) Uani 1 1 d . . . . .
C48 C 0.7995(10) 1.0068(5) 0.8232(5) 0.108(3) Uani 1 1 d . . . . .
H48A H 0.757449 1.057708 0.852220 0.161 Uiso 1 1 calc R U . . .
H48B H 0.804302 1.029248 0.773266 0.161 Uiso 1 1 calc R U . . .
H48C H 0.893614 1.005924 0.854055 0.161 Uiso 1 1 calc R U . . .
O49 O 0.7208(5) 0.8862(3) 0.6517(2) 0.0724(12) Uani 1 1 d . . . . .
C49 C 0.5702(8) 0.8784(7) 0.6316(5) 0.106(3) Uani 1 1 d . . . . .
H49A H 0.545216 0.933889 0.600457 0.159 Uiso 1 1 calc R U . . .
H49B H 0.538844 0.889366 0.679672 0.159 Uiso 1 1 calc R U . . .
H49C H 0.525346 0.806626 0.601263 0.159 Uiso 1 1 calc R U . . .
C50 C 0.8007(6) 0.7098(5) 0.5700(3) 0.0607(16) Uani 1 1 d . . . . .
H50A H 0.883470 0.684094 0.558848 0.073 Uiso 1 1 calc R U . . .
H50B H 0.797208 0.780505 0.552568 0.073 Uiso 1 1 calc R U . . .
Cl4 Cl 0.64399(19) 0.61307(16) 0.51669(10) 0.0867(6) Uani 1 1 d . . . . .
C51 C 0.1499(6) -0.0947(5) 0.5384(4) 0.075(2) Uani 1 1 d . . . . .
H51A H 0.057265 -0.085260 0.545307 0.090 Uiso 1 1 calc R U . . .
H51B H 0.164040 -0.166709 0.550523 0.090 Uiso 1 1 calc R U . . .
C52 C 0.1466(7) -0.0953(5) 0.4529(4) 0.0740(18) Uani 1 1 d . . . . .
H52A H 0.137113 -0.022466 0.440765 0.089 Uiso 1 1 calc R U . . .
H52B H 0.236666 -0.109701 0.444581 0.089 Uiso 1 1 calc R U . . .
C53 C 0.0301(7) -0.1779(5) 0.3963(5) 0.080(2) Uani 1 1 d . . . . .
H53A H 0.043792 -0.251453 0.404781 0.096 Uiso 1 1 calc R U . . .
H53B H -0.059873 -0.167528 0.406873 0.096 Uiso 1 1 calc R U . . .
C54 C 0.0247(7) -0.1687(5) 0.3127(5) 0.085(2) Uani 1 1 d . . . . .
H54A H 0.114244 -0.181790 0.302682 0.103 Uiso 1 1 calc R U . . .
H54B H 0.017916 -0.093234 0.306243 0.103 Uiso 1 1 calc R U . . .
C55 C -0.0923(8) -0.2435(6) 0.2501(6) 0.099(3) Uani 1 1 d . . . . .
H55A H -0.079058 -0.319092 0.251018 0.119 Uiso 1 1 calc R U . . .
H55B H -0.181960 -0.237342 0.262815 0.119 Uiso 1 1 calc R U . . .
C56 C -0.1002(10) -0.2197(7) 0.1697(6) 0.116(3) Uani 1 1 d . . . . .
H56A H -0.177779 -0.270208 0.132234 0.174 Uiso 1 1 calc R U . . .
H56B H -0.012940 -0.227763 0.155958 0.174 Uiso 1 1 calc R U . . .
H56C H -0.115217 -0.145420 0.167952 0.174 Uiso 1 1 calc R U . . .
C61 C 0.1688(7) -0.0894(5) 0.7049(5) 0.085(2) Uani 1 1 d . . . . .
H61A H 0.073760 -0.074819 0.686134 0.102 Uiso 1 1 calc R U . . .
H61B H 0.170529 -0.161497 0.676644 0.102 Uiso 1 1 calc R U . . .
C62 C 0.1907(8) -0.0965(6) 0.7874(5) 0.089(2) Uani 1 1 d . . . . .
H62A H 0.107562 -0.142568 0.794574 0.107 Uiso 1 1 calc R U . . .
H62B H 0.198986 -0.023243 0.817219 0.107 Uiso 1 1 calc R U . . .
C63 C 0.3217(8) -0.1430(5) 0.8227(4) 0.084(2) Uani 1 1 d . . . . .
H63A H 0.312247 -0.217928 0.795454 0.101 Uiso 1 1 calc R U . . .
H63B H 0.405448 -0.098932 0.814440 0.101 Uiso 1 1 calc R U . . .
C64 C 0.3391(8) -0.1425(6) 0.9090(4) 0.083(2) Uani 1 1 d . . . . .
H64A H 0.332564 -0.069707 0.934021 0.099 Uiso 1 1 calc R U . . .
H64B H 0.260991 -0.194597 0.915907 0.099 Uiso 1 1 calc R U . . .
C65 C 0.4733(8) -0.1704(6) 0.9508(5) 0.093(2) Uani 1 1 d . . . . .
H65A H 0.551509 -0.119801 0.942544 0.111 Uiso 1 1 calc R U . . .
H65B H 0.478453 -0.244190 0.927062 0.111 Uiso 1 1 calc R U . . .
C66 C 0.4918(11) -0.1662(7) 1.0374(5) 0.137(4) Uani 1 1 d . . . . .
H66A H 0.576597 -0.192826 1.059389 0.205 Uiso 1 1 calc R U . . .
H66B H 0.411252 -0.211645 1.046537 0.205 Uiso 1 1 calc R U . . .
H66C H 0.499593 -0.091391 1.062711 0.205 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C41 1.524(6) . ?
C1 C11 1.527(7) . ?
C1 C31 1.533(7) . ?
C1 H1 1.0000 . ?
C2 C46 1.522(7) . ?
C2 C36 1.525(7) . ?
C2 C24 1.528(6) . ?
C2 H2 1.0000 . ?
C11 C12 1.363(7) . ?
C11 C24 1.425(7) . ?
C12 C13 1.416(8) . ?
C12 H12 0.9500 . ?
C13 N14 1.341(6) . ?
C13 C22 1.428(7) . ?
N14 C15 1.368(7) . ?
C15 C20 1.399(8) . ?
C15 C16 1.435(8) . ?
C16 C17 1.357(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.437(9) . ?
C17 C61 1.534(8) . ?
C18 C19 1.364(7) . ?
C18 C51 1.510(9) . ?
C19 C20 1.414(8) . ?
C19 H19 0.9500 . ?
C20 N21 1.355(6) . ?
N21 C22 1.354(7) . ?
C22 C23 1.432(7) . ?
C23 C24 1.352(7) . ?
C23 H23 0.9500 . ?
C31 C36 1.388(7) . ?
C31 C32 1.401(7) . ?
C32 C33 1.403(7) . ?
C32 C37 1.483(7) . ?
C33 C34 1.377(7) . ?
C33 O38 1.382(6) . ?
C34 O39 1.381(6) . ?
C34 C35 1.408(7) . ?
C35 C36 1.384(7) . ?
C35 C40 1.488(7) . ?
C37 Cl1 1.790(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
O38 C38 1.442(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O39 C39 1.418(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Cl2 1.805(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C46 1.393(7) . ?
C41 C42 1.395(7) . ?
C42 C43 1.392(7) . ?
C42 C47 1.493(7) . ?
C43 O48 1.384(6) . ?
C43 C44 1.397(7) . ?
C44 O49 1.380(6) . ?
C44 C45 1.400(7) . ?
C45 C46 1.395(6) . ?
C45 C50 1.499(7) . ?
C47 Cl3 1.788(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O48 C48 1.441(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O49 C49 1.456(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 Cl4 1.819(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.516(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.515(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.500(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.519(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.492(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.453(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.557(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.509(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.499(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.505(11) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 C1 C11 105.6(4) . . ?
C41 C1 C31 106.2(4) . . ?
C11 C1 C31 105.9(4) . . ?
C41 C1 H1 112.8 . . ?
C11 C1 H1 112.8 . . ?
C31 C1 H1 112.8 . . ?
C46 C2 C36 107.4(4) . . ?
C46 C2 C24 104.8(4) . . ?
C36 C2 C24 105.4(4) . . ?
C46 C2 H2 112.9 . . ?
C36 C2 H2 112.9 . . ?
C24 C2 H2 112.9 . . ?
C12 C11 C24 120.5(5) . . ?
C12 C11 C1 127.2(5) . . ?
C24 C11 C1 112.3(4) . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N14 C13 C12 119.8(5) . . ?
N14 C13 C22 121.5(5) . . ?
C12 C13 C22 118.6(5) . . ?
C13 N14 C15 116.4(5) . . ?
N14 C15 C20 122.0(5) . . ?
N14 C15 C16 119.3(6) . . ?
C20 C15 C16 118.7(6) . . ?
C17 C16 C15 120.8(6) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 C61 121.2(6) . . ?
C18 C17 C61 118.2(6) . . ?
C19 C18 C17 118.5(6) . . ?
C19 C18 C51 121.1(6) . . ?
C17 C18 C51 120.3(5) . . ?
C18 C19 C20 122.1(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
N21 C20 C15 122.0(5) . . ?
N21 C20 C19 118.8(5) . . ?
C15 C20 C19 119.2(5) . . ?
C22 N21 C20 116.2(5) . . ?
N21 C22 C13 121.8(5) . . ?
N21 C22 C23 118.0(5) . . ?
C13 C22 C23 120.1(5) . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C11 121.6(5) . . ?
C23 C24 C2 126.0(4) . . ?
C11 C24 C2 112.4(4) . . ?
C36 C31 C32 121.4(4) . . ?
C36 C31 C1 112.9(4) . . ?
C32 C31 C1 125.7(4) . . ?
C31 C32 C33 117.1(5) . . ?
C31 C32 C37 122.6(5) . . ?
C33 C32 C37 120.3(4) . . ?
C34 C33 O38 120.4(4) . . ?
C34 C33 C32 121.5(4) . . ?
O38 C33 C32 118.0(5) . . ?
C33 C34 O39 120.4(4) . . ?
C33 C34 C35 120.9(4) . . ?
O39 C34 C35 118.5(5) . . ?
C36 C35 C34 118.0(5) . . ?
C36 C35 C40 122.1(4) . . ?
C34 C35 C40 119.9(4) . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 C2 125.7(4) . . ?
C31 C36 C2 113.2(4) . . ?
C32 C37 Cl1 111.6(4) . . ?
C32 C37 H37A 109.3 . . ?
Cl1 C37 H37A 109.3 . . ?
C32 C37 H37B 109.3 . . ?
Cl1 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C33 O38 C38 114.2(4) . . ?
O38 C38 H38A 109.5 . . ?
O38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O38 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 O39 C39 113.9(4) . . ?
O39 C39 H39A 109.5 . . ?
O39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O39 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 Cl2 112.3(4) . . ?
C35 C40 H40A 109.1 . . ?
Cl2 C40 H40A 109.1 . . ?
C35 C40 H40B 109.1 . . ?
Cl2 C40 H40B 109.1 . . ?
H40A C40 H40B 107.9 . . ?
C46 C41 C42 121.1(4) . . ?
C46 C41 C1 112.8(4) . . ?
C42 C41 C1 126.0(4) . . ?
C43 C42 C41 117.9(5) . . ?
C43 C42 C47 119.7(5) . . ?
C41 C42 C47 122.3(5) . . ?
O48 C43 C42 118.4(5) . . ?
O48 C43 C44 120.3(5) . . ?
C42 C43 C44 121.1(5) . . ?
O49 C44 C43 120.2(5) . . ?
O49 C44 C45 118.7(5) . . ?
C43 C44 C45 121.0(5) . . ?
C46 C45 C44 117.7(5) . . ?
C46 C45 C50 121.5(5) . . ?
C44 C45 C50 120.6(4) . . ?
C41 C46 C45 121.1(5) . . ?
C41 C46 C2 113.4(4) . . ?
C45 C46 C2 125.3(4) . . ?
C42 C47 Cl3 111.4(4) . . ?
C42 C47 H47A 109.3 . . ?
Cl3 C47 H47A 109.3 . . ?
C42 C47 H47B 109.3 . . ?
Cl3 C47 H47B 109.3 . . ?
H47A C47 H47B 108.0 . . ?
C43 O48 C48 115.2(5) . . ?
O48 C48 H48A 109.5 . . ?
O48 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O48 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 O49 C49 113.9(5) . . ?
O49 C49 H49A 109.5 . . ?
O49 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O49 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 Cl4 109.9(4) . . ?
C45 C50 H50A 109.7 . . ?
Cl4 C50 H50A 109.7 . . ?
C45 C50 H50B 109.7 . . ?
Cl4 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C18 C51 C52 117.2(5) . . ?
C18 C51 H51A 108.0 . . ?
C52 C51 H51A 108.0 . . ?
C18 C51 H51B 108.0 . . ?
C52 C51 H51B 108.0 . . ?
H51A C51 H51B 107.2 . . ?
C53 C52 C51 114.4(6) . . ?
C53 C52 H52A 108.7 . . ?
C51 C52 H52A 108.7 . . ?
C53 C52 H52B 108.7 . . ?
C51 C52 H52B 108.7 . . ?
H52A C52 H52B 107.6 . . ?
C54 C53 C52 112.0(6) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 117.1(6) . . ?
C53 C54 H54A 108.0 . . ?
C55 C54 H54A 108.0 . . ?
C53 C54 H54B 108.0 . . ?
C55 C54 H54B 108.0 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 113.4(7) . . ?
C56 C55 H55A 108.9 . . ?
C54 C55 H55A 108.9 . . ?
C56 C55 H55B 108.9 . . ?
C54 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C61 C17 119.0(7) . . ?
C62 C61 H61A 107.6 . . ?
C17 C61 H61A 107.6 . . ?
C62 C61 H61B 107.6 . . ?
C17 C61 H61B 107.6 . . ?
H61A C61 H61B 107.0 . . ?
C61 C62 C63 114.7(6) . . ?
C61 C62 H62A 108.6 . . ?
C63 C62 H62A 108.6 . . ?
C61 C62 H62B 108.6 . . ?
C63 C62 H62B 108.6 . . ?
H62A C62 H62B 107.6 . . ?
C64 C63 C62 110.7(6) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.1 . . ?
C65 C64 C63 114.8(6) . . ?
C65 C64 H64A 108.6 . . ?
C63 C64 H64A 108.6 . . ?
C65 C64 H64B 108.6 . . ?
C63 C64 H64B 108.6 . . ?
H64A C64 H64B 107.5 . . ?
C64 C65 C66 114.4(7) . . ?
C64 C65 H65A 108.6 . . ?
C66 C65 H65A 108.6 . . ?
C64 C65 H65B 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41 C1 C11 C12 -123.2(5) . . . . ?
C31 C1 C11 C12 124.5(5) . . . . ?
C41 C1 C11 C24 54.9(5) . . . . ?
C31 C1 C11 C24 -57.5(5) . . . . ?
C24 C11 C12 C13 -2.3(7) . . . . ?
C1 C11 C12 C13 175.7(5) . . . . ?
C11 C12 C13 N14 -177.5(5) . . . . ?
C11 C12 C13 C22 0.6(7) . . . . ?
C12 C13 N14 C15 176.6(5) . . . . ?
C22 C13 N14 C15 -1.4(7) . . . . ?
C13 N14 C15 C20 0.9(7) . . . . ?
C13 N14 C15 C16 179.6(5) . . . . ?
N14 C15 C16 C17 179.7(5) . . . . ?
C20 C15 C16 C17 -1.6(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C15 C16 C17 C61 -178.5(5) . . . . ?
C16 C17 C18 C19 0.5(8) . . . . ?
C61 C17 C18 C19 179.5(5) . . . . ?
C16 C17 C18 C51 -178.5(5) . . . . ?
C61 C17 C18 C51 0.5(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C51 C18 C19 C20 178.6(5) . . . . ?
N14 C15 C20 N21 0.6(8) . . . . ?
C16 C15 C20 N21 -178.0(5) . . . . ?
N14 C15 C20 C19 -179.8(5) . . . . ?
C16 C15 C20 C19 1.6(8) . . . . ?
C18 C19 C20 N21 179.0(5) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C15 C20 N21 C22 -1.7(7) . . . . ?
C19 C20 N21 C22 178.7(5) . . . . ?
C20 N21 C22 C13 1.3(7) . . . . ?
C20 N21 C22 C23 -177.8(4) . . . . ?
N14 C13 C22 N21 0.3(8) . . . . ?
C12 C13 C22 N21 -177.8(5) . . . . ?
N14 C13 C22 C23 179.4(4) . . . . ?
C12 C13 C22 C23 1.3(7) . . . . ?
N21 C22 C23 C24 177.6(4) . . . . ?
C13 C22 C23 C24 -1.6(7) . . . . ?
C22 C23 C24 C11 -0.1(7) . . . . ?
C22 C23 C24 C2 -178.7(4) . . . . ?
C12 C11 C24 C23 2.1(7) . . . . ?
C1 C11 C24 C23 -176.2(4) . . . . ?
C12 C11 C24 C2 -179.2(4) . . . . ?
C1 C11 C24 C2 2.6(5) . . . . ?
C46 C2 C24 C23 120.5(5) . . . . ?
C36 C2 C24 C23 -126.4(5) . . . . ?
C46 C2 C24 C11 -58.2(5) . . . . ?
C36 C2 C24 C11 54.9(5) . . . . ?
C41 C1 C31 C36 -57.9(5) . . . . ?
C11 C1 C31 C36 54.1(5) . . . . ?
C41 C1 C31 C32 124.6(5) . . . . ?
C11 C1 C31 C32 -123.4(5) . . . . ?
C36 C31 C32 C33 -3.2(7) . . . . ?
C1 C31 C32 C33 174.1(5) . . . . ?
C36 C31 C32 C37 177.0(5) . . . . ?
C1 C31 C32 C37 -5.7(8) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C37 C32 C33 C34 -178.8(5) . . . . ?
C31 C32 C33 O38 177.5(4) . . . . ?
C37 C32 C33 O38 -2.7(7) . . . . ?
O38 C33 C34 O39 7.9(7) . . . . ?
C32 C33 C34 O39 -176.1(5) . . . . ?
O38 C33 C34 C35 -176.6(4) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
C33 C34 C35 C36 1.6(7) . . . . ?
O39 C34 C35 C36 177.1(4) . . . . ?
C33 C34 C35 C40 -175.7(4) . . . . ?
O39 C34 C35 C40 -0.2(7) . . . . ?
C34 C35 C36 C31 -3.3(7) . . . . ?
C40 C35 C36 C31 173.9(4) . . . . ?
C34 C35 C36 C2 179.6(4) . . . . ?
C40 C35 C36 C2 -3.2(8) . . . . ?
C32 C31 C36 C35 4.2(7) . . . . ?
C1 C31 C36 C35 -173.4(4) . . . . ?
C32 C31 C36 C2 -178.3(4) . . . . ?
C1 C31 C36 C2 4.0(6) . . . . ?
C46 C2 C36 C35 -130.7(5) . . . . ?
C24 C2 C36 C35 118.0(5) . . . . ?
C46 C2 C36 C31 52.0(5) . . . . ?
C24 C2 C36 C31 -59.2(5) . . . . ?
C31 C32 C37 Cl1 90.0(5) . . . . ?
C33 C32 C37 Cl1 -89.8(5) . . . . ?
C34 C33 O38 C38 -76.7(6) . . . . ?
C32 C33 O38 C38 107.2(5) . . . . ?
C33 C34 O39 C39 -87.3(6) . . . . ?
C35 C34 O39 C39 97.2(6) . . . . ?
C36 C35 C40 Cl2 80.7(5) . . . . ?
C34 C35 C40 Cl2 -102.1(5) . . . . ?
C11 C1 C41 C46 -57.4(5) . . . . ?
C31 C1 C41 C46 54.8(5) . . . . ?
C11 C1 C41 C42 118.9(5) . . . . ?
C31 C1 C41 C42 -129.0(5) . . . . ?
C46 C41 C42 C43 -0.6(7) . . . . ?
C1 C41 C42 C43 -176.6(5) . . . . ?
C46 C41 C42 C47 176.6(5) . . . . ?
C1 C41 C42 C47 0.7(8) . . . . ?
C41 C42 C43 O48 175.7(5) . . . . ?
C47 C42 C43 O48 -1.7(7) . . . . ?
C41 C42 C43 C44 1.1(8) . . . . ?
C47 C42 C43 C44 -176.3(5) . . . . ?
O48 C43 C44 O49 6.1(8) . . . . ?
C42 C43 C44 O49 -179.4(5) . . . . ?
O48 C43 C44 C45 -175.8(5) . . . . ?
C42 C43 C44 C45 -1.2(8) . . . . ?
O49 C44 C45 C46 179.1(5) . . . . ?
C43 C44 C45 C46 0.9(7) . . . . ?
O49 C44 C45 C50 -5.2(7) . . . . ?
C43 C44 C45 C50 176.7(5) . . . . ?
C42 C41 C46 C45 0.4(7) . . . . ?
C1 C41 C46 C45 176.8(4) . . . . ?
C42 C41 C46 C2 -175.5(4) . . . . ?
C1 C41 C46 C2 1.0(6) . . . . ?
C44 C45 C46 C41 -0.5(7) . . . . ?
C50 C45 C46 C41 -176.2(5) . . . . ?
C44 C45 C46 C2 174.9(5) . . . . ?
C50 C45 C46 C2 -0.9(7) . . . . ?
C36 C2 C46 C41 -55.1(5) . . . . ?
C24 C2 C46 C41 56.6(5) . . . . ?
C36 C2 C46 C45 129.3(5) . . . . ?
C24 C2 C46 C45 -119.0(5) . . . . ?
C43 C42 C47 Cl3 -100.1(5) . . . . ?
C41 C42 C47 Cl3 82.7(6) . . . . ?
C42 C43 O48 C48 111.0(6) . . . . ?
C44 C43 O48 C48 -74.3(7) . . . . ?
C43 C44 O49 C49 -75.8(7) . . . . ?
C45 C44 O49 C49 106.0(6) . . . . ?
C46 C45 C50 Cl4 78.6(5) . . . . ?
C44 C45 C50 Cl4 -97.0(5) . . . . ?
C19 C18 C51 C52 2.0(8) . . . . ?
C17 C18 C51 C52 -179.0(5) . . . . ?
C18 C51 C52 C53 -176.7(5) . . . . ?
C51 C52 C53 C54 175.3(5) . . . . ?
C52 C53 C54 C55 -177.0(6) . . . . ?
C53 C54 C55 C56 172.9(7) . . . . ?
C16 C17 C61 C62 -9.8(9) . . . . ?
C18 C17 C61 C62 171.2(6) . . . . ?
C17 C61 C62 C63 -69.9(8) . . . . ?
C61 C62 C63 C64 177.5(6) . . . . ?
C62 C63 C64 C65 -171.5(6) . . . . ?
C63 C64 C65 C66 178.1(6) . . . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.059


####################################################################### 
# 
# 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_cbo5_sq
_database_code_depnum_ccdc_archive 'CCDC 2072799'
loop_
_audit_author_name
_audit_author_address
'Frank Rominger'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C174 H204 N18 O12'
_chemical_formula_weight         2739.54

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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   29.2978(13)
_cell_length_b                   13.2859(10)
_cell_length_c                   26.8063(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10434.3(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    36476
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      67.84

_exptl_crystal_description       brick
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_F_000             2940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.432
_shelx_estimated_absorpt_T_min   0.934
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.828
_exptl_absorpt_process_details   'STOE X-AREA LANA'
_exptl_absorpt_special_details   'X-Area LANA 1.70.0.0 (STOE, 2017)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Genix3D Cu HF'
_diffrn_measurement_device_type  'STOE Stadivari'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean 5.81
_diffrn_reflns_number            18963
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         50.430
_diffrn_reflns_theta_full        50.430
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_point_group_measured_fraction_full 0.884
_reflns_number_total             9675
_reflns_number_gt                5545
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.645
_reflns_Friedel_fraction_max     0.777
_reflns_Friedel_fraction_full    0.777

_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       'X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)'
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_reduction        'X-Area Integrate 1.77.0.0 (STOE, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1092P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1578 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.6(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9675
_refine_ls_number_parameters     919
_refine_ls_number_restraints     1432
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1778
_refine_ls_wR_factor_gt          0.1553
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.938
_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 0.1296(2) -0.0061(6) 0.6439(3) 0.090(2) Uani 1 1 d D . . . .
H1 H 0.111048 0.006959 0.674542 0.108 Uiso 1 1 calc R U . . .
C2 C 0.1768(2) -0.0412(5) 0.5655(3) 0.081(2) Uani 1 1 d D . . . .
H2 H 0.195192 -0.053655 0.534711 0.098 Uiso 1 1 calc R U . . .
C11 C 0.1244(3) 0.0762(6) 0.6054(3) 0.089(2) Uani 1 1 d D . . . .
C12 C 0.1024(2) 0.1685(7) 0.6118(3) 0.087(2) Uani 1 1 d D . . . .
C13 C 0.1037(3) 0.2355(7) 0.5728(3) 0.087(2) Uani 1 1 d D . . . .
C14 C 0.1248(2) 0.2142(7) 0.5281(3) 0.087(2) Uani 1 1 d D . . . .
C15 C 0.1482(2) 0.1242(6) 0.5220(3) 0.083(2) Uani 1 1 d D . . . .
C16 C 0.1481(2) 0.0579(6) 0.5618(3) 0.083(2) Uani 1 1 d D . . . .
C17 C 0.0812(3) 0.1970(7) 0.6604(3) 0.096(3) Uani 1 1 d D . . . .
H17 H 0.082162 0.266614 0.668321 0.115 Uiso 1 1 calc R U . . .
N17 N 0.0626(2) 0.1424(6) 0.6917(3) 0.101(2) Uani 1 1 d D . . . .
O18 O 0.08473(18) 0.3325(5) 0.5783(2) 0.1066(17) Uani 1 1 d D . . . .
C18 C 0.0360(3) 0.3384(8) 0.5783(4) 0.133(4) Uani 1 1 d D . . . .
H18A H 0.026543 0.408713 0.582284 0.200 Uiso 1 1 calc R U . . .
H18B H 0.024147 0.312183 0.546670 0.200 Uiso 1 1 calc R U . . .
H18C H 0.023817 0.298312 0.605972 0.200 Uiso 1 1 calc R U . . .
O19 O 0.11992(16) 0.2814(5) 0.4894(2) 0.1061(18) Uani 1 1 d D . . . .
C19 C 0.1517(3) 0.3649(7) 0.4882(4) 0.122(3) Uani 1 1 d D . . . .
H19A H 0.145164 0.407563 0.459243 0.182 Uiso 1 1 calc R U . . .
H19B H 0.148563 0.404649 0.518809 0.182 Uiso 1 1 calc R U . . .
H19C H 0.182978 0.339055 0.485759 0.182 Uiso 1 1 calc R U . . .
C20 C 0.1678(2) 0.0964(7) 0.4739(3) 0.088(3) Uani 1 1 d D . . . .
H20 H 0.167857 0.027288 0.464835 0.106 Uiso 1 1 calc R U . . .
N20 N 0.1848(2) 0.1595(6) 0.4435(3) 0.094(2) Uani 1 1 d D . . . .
C21 C 0.1186(2) -0.1093(6) 0.6200(3) 0.086(2) Uani 1 1 d D . . . .
C22 C 0.0876(3) -0.1794(7) 0.6389(3) 0.087(2) Uani 1 1 d D . . . .
C23 C 0.0874(3) -0.2728(7) 0.6158(3) 0.087(2) Uani 1 1 d D . . . .
C24 C 0.1149(3) -0.2928(7) 0.5743(3) 0.087(2) Uani 1 1 d D . . . .
C25 C 0.1419(3) -0.2207(7) 0.5529(3) 0.088(2) Uani 1 1 d D . . . .
C26 C 0.1445(2) -0.1287(6) 0.5773(3) 0.083(2) Uani 1 1 d D . . . .
C27 C 0.0566(3) -0.1514(7) 0.6799(3) 0.090(2) Uani 1 1 d D . . . .
H27 H 0.055170 -0.081945 0.688045 0.108 Uiso 1 1 calc R U . . .
N27 N 0.0317(2) -0.2098(6) 0.7054(3) 0.101(2) Uani 1 1 d D . . . .
O28 O 0.05772(19) -0.3492(5) 0.6316(2) 0.1080(17) Uani 1 1 d D . . . .
C28 C 0.0761(4) -0.4163(8) 0.6661(4) 0.150(4) Uani 1 1 d D . . . .
H28A H 0.053073 -0.466780 0.674971 0.225 Uiso 1 1 calc R U . . .
H28B H 0.102735 -0.449758 0.651588 0.225 Uiso 1 1 calc R U . . .
H28C H 0.085308 -0.379437 0.696159 0.225 Uiso 1 1 calc R U . . .
O29 O 0.11430(18) -0.3888(4) 0.5548(2) 0.1039(17) Uani 1 1 d D . . . .
C29 C 0.0796(3) -0.4061(8) 0.5187(4) 0.145(4) Uani 1 1 d D . . . .
H29A H 0.081504 -0.475744 0.506769 0.217 Uiso 1 1 calc R U . . .
H29B H 0.049584 -0.394610 0.533786 0.217 Uiso 1 1 calc R U . . .
H29C H 0.083776 -0.359950 0.490515 0.217 Uiso 1 1 calc R U . . .
C30 C 0.1668(2) -0.2474(8) 0.5068(3) 0.093(3) Uani 1 1 d D . . . .
H30 H 0.173737 -0.316460 0.501533 0.111 Uiso 1 1 calc R U . . .
N30 N 0.1794(2) -0.1859(5) 0.4739(3) 0.088(2) Uani 1 1 d D . . . .
C31 C 0.1807(2) -0.0144(6) 0.6552(3) 0.087(2) Uani 1 1 d D . . . .
C32 C 0.1999(2) -0.0039(6) 0.7011(3) 0.084(2) Uani 1 1 d D . . . .
H32 H 0.182078 0.012754 0.729511 0.101 Uiso 1 1 calc R U . . .
C33 C 0.2484(3) -0.0191(6) 0.7049(3) 0.089(2) Uani 1 1 d D . . . .
N34 N 0.2665(2) -0.0155(6) 0.7507(3) 0.108(2) Uani 1 1 d D . . . .
C35 C 0.3117(3) -0.0333(7) 0.7529(3) 0.105(3) Uani 1 1 d D . . . .
C36 C 0.3338(3) -0.0329(9) 0.8006(4) 0.147(4) Uani 1 1 d D . . . .
H36 H 0.316321 -0.015485 0.829174 0.176 Uiso 1 1 calc R U . . .
C37 C 0.3780(4) -0.0560(10) 0.8068(4) 0.150(4) Uani 1 1 d D . . . .
C38 C 0.4053(3) -0.0750(8) 0.7628(4) 0.123(3) Uani 1 1 d D . . . .
C39 C 0.3856(3) -0.0728(7) 0.7168(4) 0.111(3) Uani 1 1 d D . . . .
H39 H 0.404017 -0.084429 0.688212 0.133 Uiso 1 1 calc R U . . .
C40 C 0.3384(3) -0.0537(6) 0.7104(4) 0.096(3) Uani 1 1 d D . . . .
N41 N 0.3204(2) -0.0520(5) 0.6638(3) 0.099(2) Uani 1 1 d D . . . .
C42 C 0.2752(3) -0.0358(6) 0.6611(3) 0.090(2) Uani 1 1 d D . . . .
C43 C 0.2527(2) -0.0427(6) 0.6134(3) 0.084(2) Uani 1 1 d D . . . .
H43 H 0.269753 -0.054996 0.583919 0.101 Uiso 1 1 calc R U . . .
C44 C 0.2064(2) -0.0312(6) 0.6115(3) 0.083(2) Uani 1 1 d D . . . .
C371 C 0.4006(5) -0.0463(16) 0.8590(5) 0.268(10) Uani 1 1 d D U . . .
H37A H 0.431341 -0.016672 0.854842 0.321 Uiso 1 1 calc R U . . .
H37B H 0.382273 0.001059 0.879316 0.321 Uiso 1 1 calc R U . . .
C372 C 0.4048(9) -0.1397(19) 0.8857(8) 0.407(14) Uani 1 1 d D U . . .
H37C H 0.422377 -0.186184 0.864198 0.488 Uiso 1 1 calc R U . . .
H37D H 0.373705 -0.168213 0.888804 0.488 Uiso 1 1 calc R U . . .
C373 C 0.4259(10) -0.143(3) 0.9363(8) 0.467(16) Uani 1 1 d D U . . .
H37E H 0.427845 -0.072715 0.947862 0.560 Uiso 1 1 calc R U . . .
H37F H 0.403339 -0.176933 0.958203 0.560 Uiso 1 1 calc R U . . .
C374 C 0.4693(9) -0.188(3) 0.9480(11) 0.502(17) Uani 1 1 d D U . . .
H37G H 0.489469 -0.166885 0.920367 0.603 Uiso 1 1 calc R U . . .
H37H H 0.464278 -0.261239 0.943055 0.603 Uiso 1 1 calc R U . . .
C375 C 0.4981(11) -0.182(3) 0.9922(10) 0.49(2) Uani 1 1 d D U . . .
H37I H 0.491296 -0.241092 1.013695 0.588 Uiso 1 1 calc R U . . .
H37J H 0.489737 -0.121109 1.011048 0.588 Uiso 1 1 calc R U . . .
C376 C 0.5478(11) -0.180(4) 0.9826(14) 0.58(3) Uani 1 1 d D U . . .
H37K H 0.564269 -0.176262 1.014348 0.872 Uiso 1 1 calc R U . . .
H37L H 0.556878 -0.241490 0.964813 0.872 Uiso 1 1 calc R U . . .
H37M H 0.555315 -0.121205 0.962159 0.872 Uiso 1 1 calc R U . . .
C381 C 0.4557(3) -0.1025(8) 0.7657(4) 0.123(3) Uani 1 1 d D U . . .
H38A H 0.471039 -0.076819 0.735346 0.148 Uiso 1 1 calc R U . . .
H38B H 0.469243 -0.067000 0.794646 0.148 Uiso 1 1 calc R U . . .
C382 C 0.4658(4) -0.2084(8) 0.7704(5) 0.173(5) Uani 1 1 d D U . . .
H38C H 0.451525 -0.244681 0.742168 0.207 Uiso 1 1 calc R U . . .
H38D H 0.451831 -0.233874 0.801550 0.207 Uiso 1 1 calc R U . . .
C383 C 0.5169(5) -0.2326(11) 0.7712(7) 0.249(8) Uani 1 1 d D U . . .
H38E H 0.519170 -0.306933 0.772159 0.299 Uiso 1 1 calc R U . . .
H38F H 0.528890 -0.211632 0.738248 0.299 Uiso 1 1 calc R U . . .
C384 C 0.5465(5) -0.1985(13) 0.8049(7) 0.266(8) Uani 1 1 d D U . . .
H38G H 0.531417 -0.202540 0.837853 0.320 Uiso 1 1 calc R U . . .
H38H H 0.551474 -0.126171 0.797792 0.320 Uiso 1 1 calc R U . . .
C385 C 0.5906(4) -0.2440(14) 0.8099(7) 0.248(8) Uani 1 1 d D U . . .
H38I H 0.585453 -0.315867 0.817874 0.297 Uiso 1 1 calc R U . . .
H38J H 0.605093 -0.213489 0.839676 0.297 Uiso 1 1 calc R U . . .
C386 C 0.6239(6) -0.2408(18) 0.7704(7) 0.300(10) Uani 1 1 d D U . . .
H38K H 0.651634 -0.275880 0.781050 0.450 Uiso 1 1 calc R U . . .
H38L H 0.611423 -0.273682 0.740659 0.450 Uiso 1 1 calc R U . . .
H38M H 0.631212 -0.170529 0.762625 0.450 Uiso 1 1 calc R U . . .
C71 C 0.0454(3) 0.1922(8) 0.7375(3) 0.109(3) Uani 1 1 d D . . . .
H71 H 0.048866 0.266824 0.734272 0.131 Uiso 1 1 calc R U . . .
C72 C -0.0047(3) 0.1662(7) 0.7450(3) 0.098(3) Uani 1 1 d D . . . .
H72 H -0.008458 0.091437 0.744777 0.118 Uiso 1 1 calc R U . . .
C73 C -0.0198(3) 0.2074(8) 0.7948(3) 0.130(3) Uani 1 1 d D . . . .
H73A H -0.052075 0.188167 0.800283 0.156 Uiso 1 1 calc R U . . .
H73B H -0.018477 0.281807 0.793485 0.156 Uiso 1 1 calc R U . . .
C74 C 0.0079(3) 0.1722(10) 0.8391(3) 0.151(4) Uani 1 1 d D . . . .
H74A H 0.003801 0.098776 0.843704 0.181 Uiso 1 1 calc R U . . .
H74B H -0.002747 0.206576 0.869704 0.181 Uiso 1 1 calc R U . . .
C75 C 0.0578(3) 0.1956(9) 0.8303(3) 0.138(4) Uani 1 1 d D . . . .
H75A H 0.062360 0.269383 0.830893 0.165 Uiso 1 1 calc R U . . .
H75B H 0.076276 0.165821 0.857430 0.165 Uiso 1 1 calc R U . . .
C76 C 0.0738(3) 0.1547(8) 0.7811(3) 0.116(3) Uani 1 1 d D . . . .
H76A H 0.072468 0.080312 0.782071 0.139 Uiso 1 1 calc R U . . .
H76B H 0.106002 0.174531 0.775875 0.139 Uiso 1 1 calc R U . . .
C81 C 0.2007(2) 0.1269(6) 0.3943(3) 0.082(2) Uani 1 1 d D . . . .
H81 H 0.198306 0.052005 0.392036 0.098 Uiso 1 1 calc R U . . .
C82 C 0.1708(2) 0.1740(6) 0.3547(3) 0.081(2) Uani 1 1 d D . . . .
H82 H 0.170776 0.248668 0.359502 0.097 Uiso 1 1 calc R U . . .
C83 C 0.1887(2) 0.1509(8) 0.3030(3) 0.111(3) Uani 1 1 d D . . . .
H83A H 0.169204 0.185078 0.278011 0.133 Uiso 1 1 calc R U . . .
H83B H 0.186636 0.077532 0.297019 0.133 Uiso 1 1 calc R U . . .
C84 C 0.2385(2) 0.1852(8) 0.2961(3) 0.114(3) Uani 1 1 d D . . . .
H84A H 0.240363 0.259463 0.298502 0.137 Uiso 1 1 calc R U . . .
H84B H 0.249629 0.164724 0.262769 0.137 Uiso 1 1 calc R U . . .
C85 C 0.2682(3) 0.1365(7) 0.3370(3) 0.113(3) Uani 1 1 d D . . . .
H85A H 0.269333 0.062870 0.331617 0.135 Uiso 1 1 calc R U . . .
H85B H 0.299766 0.162769 0.334373 0.135 Uiso 1 1 calc R U . . .
C86 C 0.2503(2) 0.1574(7) 0.3885(3) 0.102(3) Uani 1 1 d D . . . .
H86A H 0.253339 0.230130 0.395766 0.122 Uiso 1 1 calc R U . . .
H86B H 0.268936 0.120172 0.413192 0.122 Uiso 1 1 calc R U . . .
C3 C 0.0436(2) 0.0073(6) 0.3241(3) 0.077(2) Uani 1 1 d D . . . .
H3 H 0.077620 0.012396 0.324336 0.093 Uiso 1 1 calc R U . . .
C51 C 0.0209(2) 0.0986(6) 0.3478(3) 0.084(2) Uani 1 1 d D . . . .
C52 C 0.0423(2) 0.1867(6) 0.3636(3) 0.082(2) Uani 1 1 d D . . . .
C53 C 0.0135(3) 0.2642(6) 0.3789(3) 0.092(2) Uani 1 1 d D . . . .
C54 C -0.0335(3) 0.2552(6) 0.3808(3) 0.085(2) Uani 1 1 d D . . . .
C55 C -0.0540(2) 0.1646(6) 0.3671(3) 0.083(2) Uani 1 1 d D . . . .
C56 C -0.0268(2) 0.0872(6) 0.3493(3) 0.077(2) Uani 1 1 d D . . . .
C57 C 0.0923(2) 0.2053(7) 0.3642(3) 0.089(2) Uani 1 1 d D . . . .
H57 H 0.102166 0.272568 0.369546 0.107 Uiso 1 1 calc R U . . .
N57 N 0.1234(2) 0.1373(5) 0.3581(2) 0.092(2) Uani 1 1 d D . . . .
O58 O 0.03256(17) 0.3588(4) 0.3888(2) 0.1033(17) Uani 1 1 d D . . . .
C58 C 0.0338(3) 0.3842(7) 0.4394(4) 0.115(3) Uani 1 1 d D . . . .
H58A H 0.047511 0.451016 0.443351 0.173 Uiso 1 1 calc R U . . .
H58B H 0.002647 0.384994 0.452788 0.173 Uiso 1 1 calc R U . . .
H58C H 0.052037 0.334473 0.457605 0.173 Uiso 1 1 calc R U . . .
O59 O -0.05778(16) 0.3357(5) 0.3999(2) 0.0995(16) Uani 1 1 d D . . . .
C59 C -0.0742(3) 0.4023(7) 0.3628(4) 0.127(3) Uani 1 1 d D . . . .
H59A H -0.091020 0.457439 0.378711 0.191 Uiso 1 1 calc R U . . .
H59B H -0.048440 0.429782 0.343920 0.191 Uiso 1 1 calc R U . . .
H59C H -0.094599 0.365827 0.340148 0.191 Uiso 1 1 calc R U . . .
C60 C -0.1043(2) 0.1492(6) 0.3729(3) 0.081(2) Uani 1 1 d D . . . .
H60 H -0.115286 0.081904 0.372411 0.097 Uiso 1 1 calc R U . . .
N60 N -0.1336(2) 0.2188(5) 0.3783(2) 0.095(2) Uani 1 1 d D . . . .
C61 C 0.0243(2) 0.0059(5) 0.2717(3) 0.076(2) Uani 1 1 d D . . . .
C62 C 0.0473(2) 0.0126(6) 0.2275(3) 0.086(2) Uani 1 1 d D . . . .
H62 H 0.079548 0.020617 0.227629 0.103 Uiso 1 1 calc R U . . .
C63 C 0.0235(2) 0.0076(7) 0.1813(3) 0.095(3) Uani 1 1 d D . . . .
N64 N 0.0473(2) 0.0182(6) 0.1388(2) 0.109(2) Uani 1 1 d D . . . .
C65 C 0.0243(3) 0.0102(7) 0.0959(3) 0.107(3) Uani 1 1 d D . . . .
C66 C 0.0465(3) 0.0206(9) 0.0496(3) 0.138(4) Uani 1 1 d D . . . .
H66 H 0.078365 0.033714 0.049204 0.166 Uiso 1 1 calc R U . . .
C67 C 0.0238(3) 0.0125(12) 0.0054(3) 0.169(5) Uani 1 1 d D . . . .
C671 C 0.0505(4) 0.0241(11) -0.0423(3) 0.187(5) Uani 1 1 d D U . . .
H67A H 0.028969 0.044051 -0.069001 0.224 Uiso 1 1 calc R U . . .
H67B H 0.072350 0.080274 -0.037869 0.224 Uiso 1 1 calc R U . . .
C672 C 0.0763(4) -0.0652(11) -0.0597(4) 0.176(5) Uani 1 1 d D U . . .
H67C H 0.054533 -0.121228 -0.064898 0.211 Uiso 1 1 calc R U . . .
H67D H 0.097711 -0.085868 -0.033039 0.211 Uiso 1 1 calc R U . . .
C673 C 0.1031(4) -0.0499(11) -0.1073(4) 0.182(5) Uani 1 1 d D U . . .
H67E H 0.081703 -0.026102 -0.133315 0.218 Uiso 1 1 calc R U . . .
H67R H 0.125457 0.004727 -0.101427 0.218 Uiso 1 1 calc R U . . .
C674 C 0.1280(4) -0.1379(11) -0.1272(4) 0.188(5) Uani 1 1 d D U . . .
H67G H 0.106256 -0.194534 -0.130218 0.226 Uiso 1 1 calc R U . . .
H67H H 0.151483 -0.157772 -0.102552 0.226 Uiso 1 1 calc R U . . .
C675 C 0.1508(5) -0.1242(12) -0.1762(5) 0.224(7) Uani 1 1 d D U . . .
H67I H 0.129206 -0.088831 -0.198540 0.269 Uiso 1 1 calc R U . . .
H67J H 0.177253 -0.078919 -0.171150 0.269 Uiso 1 1 calc R U . . .
C676 C 0.1673(7) -0.2151(13) -0.2027(7) 0.320(12) Uani 1 1 d D U . . .
H67K H 0.181534 -0.195326 -0.234248 0.480 Uiso 1 1 calc R U . . .
H67L H 0.189764 -0.250129 -0.181851 0.480 Uiso 1 1 calc R U . . .
H67M H 0.141498 -0.260087 -0.209366 0.480 Uiso 1 1 calc R U . . .
C91 C 0.2022(2) -0.2266(7) 0.4296(3) 0.086(2) Uani 1 1 d D . . . .
H91 H 0.198906 -0.301524 0.429931 0.104 Uiso 1 1 calc R U . . .
C92 C 0.1814(2) -0.1871(6) 0.3821(3) 0.082(2) Uani 1 1 d D . . . .
H92 H 0.182770 -0.111871 0.382395 0.098 Uiso 1 1 calc R U . . .
C93 C 0.2073(2) -0.2259(7) 0.3367(3) 0.102(3) Uani 1 1 d D . . . .
H93A H 0.204085 -0.299940 0.334802 0.122 Uiso 1 1 calc R U . . .
H93B H 0.193798 -0.196664 0.306106 0.122 Uiso 1 1 calc R U . . .
C94 C 0.2574(3) -0.1987(8) 0.3393(3) 0.119(3) Uani 1 1 d D . . . .
H94A H 0.261000 -0.124668 0.337955 0.143 Uiso 1 1 calc R U . . .
H94B H 0.273730 -0.228264 0.310495 0.143 Uiso 1 1 calc R U . . .
C95 C 0.2772(3) -0.2389(8) 0.3876(3) 0.118(3) Uani 1 1 d D . . . .
H95A H 0.275935 -0.313405 0.387128 0.141 Uiso 1 1 calc R U . . .
H95B H 0.309680 -0.218855 0.389916 0.141 Uiso 1 1 calc R U . . .
C96 C 0.2524(2) -0.2013(8) 0.4323(3) 0.112(3) Uani 1 1 d D . . . .
H96A H 0.256190 -0.127419 0.434678 0.135 Uiso 1 1 calc R U . . .
H96B H 0.265768 -0.231870 0.462633 0.135 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.512(9) . ?
C1 C31 1.532(9) . ?
C1 C21 1.546(9) . ?
C1 H1 1.0000 . ?
C2 C44 1.515(9) . ?
C2 C26 1.532(9) . ?
C2 C16 1.565(9) . ?
C2 H2 1.0000 . ?
C11 C16 1.379(9) . ?
C11 C12 1.396(10) . ?
C12 C13 1.373(9) . ?
C12 C17 1.490(10) . ?
C13 C14 1.378(10) . ?
C13 O18 1.411(8) . ?
C14 O19 1.377(8) . ?
C14 C15 1.389(9) . ?
C15 C16 1.383(9) . ?
C15 C20 1.458(9) . ?
C17 N17 1.236(8) . ?
C17 H17 0.9500 . ?
N17 C71 1.483(9) . ?
O18 C18 1.431(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O19 C19 1.450(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N20 1.271(8) . ?
C20 H20 0.9500 . ?
N20 C81 1.463(9) . ?
C21 C22 1.397(9) . ?
C21 C26 1.398(9) . ?
C22 C23 1.387(9) . ?
C22 C27 1.472(10) . ?
C23 C24 1.400(10) . ?
C23 O28 1.402(8) . ?
C24 C25 1.368(9) . ?
C24 O29 1.378(8) . ?
C25 C26 1.389(9) . ?
C25 C30 1.478(10) . ?
C27 N27 1.266(8) . ?
C27 H27 0.9500 . ?
N27 C72 1.446(10) 2 ?
O28 C28 1.393(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O29 C29 1.424(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 N30 1.257(8) . ?
C30 H30 0.9500 . ?
N30 C91 1.467(9) . ?
C31 C32 1.361(9) . ?
C31 C44 1.409(10) . ?
C32 C33 1.438(9) . ?
C32 H32 0.9500 . ?
C33 N34 1.340(9) . ?
C33 C42 1.428(11) . ?
N34 C35 1.345(9) . ?
C35 C40 1.409(11) . ?
C35 C36 1.432(10) . ?
C36 C37 1.342(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.446(13) . ?
C37 C371 1.552(13) . ?
C38 C39 1.361(10) . ?
C38 C381 1.525(11) . ?
C39 C40 1.417(10) . ?
C39 H39 0.9500 . ?
C40 N41 1.355(9) . ?
N41 C42 1.343(8) . ?
C42 C43 1.440(9) . ?
C43 C44 1.366(9) . ?
C43 H43 0.9500 . ?
C371 C372 1.439(17) . ?
C371 H37A 0.9900 . ?
C371 H37B 0.9900 . ?
C372 C373 1.493(16) . ?
C372 H37C 0.9900 . ?
C372 H37D 0.9900 . ?
C373 C374 1.437(18) . ?
C373 H37E 0.9900 . ?
C373 H37F 0.9900 . ?
C374 C375 1.456(18) . ?
C374 H37G 0.9900 . ?
C374 H37H 0.9900 . ?
C375 C376 1.48(2) . ?
C375 H37I 0.9900 . ?
C375 H37J 0.9900 . ?
C376 H37K 0.9800 . ?
C376 H37L 0.9800 . ?
C376 H37M 0.9800 . ?
C381 C382 1.444(11) . ?
C381 H38A 0.9900 . ?
C381 H38B 0.9900 . ?
C382 C383 1.530(13) . ?
C382 H38C 0.9900 . ?
C382 H38D 0.9900 . ?
C383 C384 1.333(14) . ?
C383 H38E 0.9900 . ?
C383 H38F 0.9900 . ?
C384 C385 1.432(14) . ?
C384 H38G 0.9900 . ?
C384 H38H 0.9900 . ?
C385 C386 1.440(15) . ?
C385 H38I 0.9900 . ?
C385 H38J 0.9900 . ?
C386 H38K 0.9800 . ?
C386 H38L 0.9800 . ?
C386 H38M 0.9800 . ?
C71 C76 1.519(10) . ?
C71 C72 1.519(10) . ?
C71 H71 1.0000 . ?
C72 C73 1.511(9) . ?
C72 H72 1.0000 . ?
C73 C74 1.511(11) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.514(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.500(10) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C81 C82 1.513(9) . ?
C81 C86 1.515(9) . ?
C81 H81 1.0000 . ?
C82 N57 1.474(8) . ?
C82 C83 1.512(9) . ?
C82 H82 1.0000 . ?
C83 C84 1.540(10) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.543(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.503(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C3 C56 1.509(9) 2 ?
C3 C61 1.514(9) . ?
C3 C51 1.522(9) . ?
C3 H3 1.0000 . ?
C51 C52 1.393(9) . ?
C51 C56 1.406(9) . ?
C52 C53 1.394(9) . ?
C52 C57 1.485(9) . ?
C53 C54 1.384(9) . ?
C53 O58 1.401(8) . ?
C54 O59 1.382(8) . ?
C54 C55 1.394(9) . ?
C55 C56 1.386(9) . ?
C55 C60 1.497(9) . ?
C57 N57 1.296(8) . ?
C57 H57 0.9500 . ?
O58 C58 1.399(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O59 C59 1.414(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N60 1.269(8) . ?
C60 H60 0.9500 . ?
N60 C92 1.467(9) 2 ?
C61 C62 1.365(8) . ?
C61 C61 1.435(13) 2 ?
C62 C63 1.423(9) . ?
C62 H62 0.9500 . ?
C63 N64 1.343(8) . ?
C63 C63 1.393(15) 2 ?
N64 C65 1.337(8) . ?
C65 C66 1.406(10) . ?
C65 C65 1.452(16) 2 ?
C66 C67 1.363(11) . ?
C66 H66 0.9500 . ?
C67 C67 1.43(2) 2 ?
C67 C671 1.507(11) . ?
C671 C672 1.483(13) . ?
C671 H67A 0.9900 . ?
C671 H67B 0.9900 . ?
C672 C673 1.511(12) . ?
C672 H67C 0.9900 . ?
C672 H67D 0.9900 . ?
C673 C674 1.479(13) . ?
C673 H67E 0.9900 . ?
C673 H67R 0.9900 . ?
C674 C675 1.483(12) . ?
C674 H67G 0.9900 . ?
C674 H67H 0.9900 . ?
C675 C676 1.482(15) . ?
C675 H67I 0.9900 . ?
C675 H67J 0.9900 . ?
C676 H67K 0.9800 . ?
C676 H67L 0.9800 . ?
C676 H67M 0.9800 . ?
C91 C92 1.506(9) . ?
C91 C96 1.511(9) . ?
C91 H91 1.0000 . ?
C92 C93 1.522(9) . ?
C92 H92 1.0000 . ?
C93 C94 1.513(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.517(11) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.487(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C31 106.5(6) . . ?
C11 C1 C21 109.8(6) . . ?
C31 C1 C21 102.7(6) . . ?
C11 C1 H1 112.4 . . ?
C31 C1 H1 112.4 . . ?
C21 C1 H1 112.4 . . ?
C44 C2 C26 104.6(6) . . ?
C44 C2 C16 106.6(6) . . ?
C26 C2 C16 108.7(6) . . ?
C44 C2 H2 112.2 . . ?
C26 C2 H2 112.2 . . ?
C16 C2 H2 112.2 . . ?
C16 C11 C12 119.5(8) . . ?
C16 C11 C1 113.6(7) . . ?
C12 C11 C1 126.6(8) . . ?
C13 C12 C11 117.5(8) . . ?
C13 C12 C17 120.7(8) . . ?
C11 C12 C17 121.6(8) . . ?
C12 C13 C14 122.8(8) . . ?
C12 C13 O18 120.2(8) . . ?
C14 C13 O18 117.0(8) . . ?
O19 C14 C13 118.5(8) . . ?
O19 C14 C15 121.3(7) . . ?
C13 C14 C15 120.1(8) . . ?
C16 C15 C14 117.1(7) . . ?
C16 C15 C20 121.5(8) . . ?
C14 C15 C20 121.1(8) . . ?
C11 C16 C15 122.9(7) . . ?
C11 C16 C2 111.4(7) . . ?
C15 C16 C2 125.6(7) . . ?
N17 C17 C12 128.9(9) . . ?
N17 C17 H17 115.5 . . ?
C12 C17 H17 115.5 . . ?
C17 N17 C71 116.8(8) . . ?
C13 O18 C18 116.3(7) . . ?
O18 C18 H18A 109.5 . . ?
O18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O18 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 O19 C19 116.5(6) . . ?
O19 C19 H19A 109.5 . . ?
O19 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O19 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N20 C20 C15 123.7(9) . . ?
N20 C20 H20 118.1 . . ?
C15 C20 H20 118.1 . . ?
C20 N20 C81 120.6(7) . . ?
C22 C21 C26 121.8(7) . . ?
C22 C21 C1 125.2(7) . . ?
C26 C21 C1 113.0(6) . . ?
C23 C22 C21 116.0(7) . . ?
C23 C22 C27 123.8(7) . . ?
C21 C22 C27 120.2(8) . . ?
C22 C23 C24 121.4(8) . . ?
C22 C23 O28 121.1(7) . . ?
C24 C23 O28 117.4(8) . . ?
C25 C24 O29 119.7(8) . . ?
C25 C24 C23 122.3(8) . . ?
O29 C24 C23 118.0(7) . . ?
C24 C25 C26 116.7(8) . . ?
C24 C25 C30 117.9(8) . . ?
C26 C25 C30 125.3(8) . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 C2 127.3(7) . . ?
C21 C26 C2 111.3(7) . . ?
N27 C27 C22 127.2(8) . . ?
N27 C27 H27 116.4 . . ?
C22 C27 H27 116.4 . . ?
C27 N27 C72 117.9(8) . 2 ?
C28 O28 C23 115.2(7) . . ?
O28 C28 H28A 109.5 . . ?
O28 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O28 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 O29 C29 114.7(7) . . ?
O29 C29 H29A 109.5 . . ?
O29 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O29 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N30 C30 C25 125.1(9) . . ?
N30 C30 H30 117.5 . . ?
C25 C30 H30 117.5 . . ?
C30 N30 C91 117.5(7) . . ?
C32 C31 C44 123.1(7) . . ?
C32 C31 C1 125.2(7) . . ?
C44 C31 C1 111.7(6) . . ?
C31 C32 C33 117.2(7) . . ?
C31 C32 H32 121.4 . . ?
C33 C32 H32 121.4 . . ?
N34 C33 C42 122.7(7) . . ?
N34 C33 C32 116.8(8) . . ?
C42 C33 C32 120.5(7) . . ?
C33 N34 C35 115.1(7) . . ?
N34 C35 C40 122.9(8) . . ?
N34 C35 C36 118.9(9) . . ?
C40 C35 C36 118.2(8) . . ?
C37 C36 C35 123.1(10) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 118.2(9) . . ?
C36 C37 C371 120.2(10) . . ?
C38 C37 C371 121.0(9) . . ?
C39 C38 C37 120.1(8) . . ?
C39 C38 C381 117.6(9) . . ?
C37 C38 C381 122.3(9) . . ?
C38 C39 C40 121.8(9) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
N41 C40 C35 121.8(7) . . ?
N41 C40 C39 119.6(8) . . ?
C35 C40 C39 118.6(8) . . ?
C42 N41 C40 115.9(7) . . ?
N41 C42 C33 121.4(7) . . ?
N41 C42 C43 119.3(8) . . ?
C33 C42 C43 119.1(7) . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C31 121.2(7) . . ?
C43 C44 C2 126.2(7) . . ?
C31 C44 C2 112.5(6) . . ?
C372 C371 C37 114.5(16) . . ?
C372 C371 H37A 108.6 . . ?
C37 C371 H37A 108.6 . . ?
C372 C371 H37B 108.6 . . ?
C37 C371 H37B 108.6 . . ?
H37A C371 H37B 107.6 . . ?
C371 C372 C373 121(2) . . ?
C371 C372 H37C 107.0 . . ?
C373 C372 H37C 107.0 . . ?
C371 C372 H37D 107.0 . . ?
C373 C372 H37D 107.0 . . ?
H37C C372 H37D 106.8 . . ?
C374 C373 C372 125(2) . . ?
C374 C373 H37E 106.0 . . ?
C372 C373 H37E 106.0 . . ?
C374 C373 H37F 106.0 . . ?
C372 C373 H37F 106.0 . . ?
H37E C373 H37F 106.3 . . ?
C373 C374 C375 132(3) . . ?
C373 C374 H37G 104.3 . . ?
C375 C374 H37G 104.3 . . ?
C373 C374 H37H 104.3 . . ?
C375 C374 H37H 104.3 . . ?
H37G C374 H37H 105.6 . . ?
C374 C375 C376 116(3) . . ?
C374 C375 H37I 108.4 . . ?
C376 C375 H37I 108.4 . . ?
C374 C375 H37J 108.4 . . ?
C376 C375 H37J 108.4 . . ?
H37I C375 H37J 107.5 . . ?
C375 C376 H37K 109.5 . . ?
C375 C376 H37L 109.5 . . ?
H37K C376 H37L 109.5 . . ?
C375 C376 H37M 109.5 . . ?
H37K C376 H37M 109.5 . . ?
H37L C376 H37M 109.5 . . ?
C382 C381 C38 115.9(8) . . ?
C382 C381 H38A 108.3 . . ?
C38 C381 H38A 108.3 . . ?
C382 C381 H38B 108.3 . . ?
C38 C381 H38B 108.3 . . ?
H38A C381 H38B 107.4 . . ?
C381 C382 C383 114.0(10) . . ?
C381 C382 H38C 108.8 . . ?
C383 C382 H38C 108.8 . . ?
C381 C382 H38D 108.8 . . ?
C383 C382 H38D 108.8 . . ?
H38C C382 H38D 107.7 . . ?
C384 C383 C382 125.1(15) . . ?
C384 C383 H38E 106.1 . . ?
C382 C383 H38E 106.1 . . ?
C384 C383 H38F 106.1 . . ?
C382 C383 H38F 106.1 . . ?
H38E C383 H38F 106.3 . . ?
C383 C384 C385 120.5(16) . . ?
C383 C384 H38G 107.2 . . ?
C385 C384 H38G 107.2 . . ?
C383 C384 H38H 107.2 . . ?
C385 C384 H38H 107.2 . . ?
H38G C384 H38H 106.8 . . ?
C384 C385 C386 121.9(16) . . ?
C384 C385 H38I 106.9 . . ?
C386 C385 H38I 106.9 . . ?
C384 C385 H38J 106.9 . . ?
C386 C385 H38J 106.9 . . ?
H38I C385 H38J 106.7 . . ?
C385 C386 H38K 109.5 . . ?
C385 C386 H38L 109.5 . . ?
H38K C386 H38L 109.5 . . ?
C385 C386 H38M 109.5 . . ?
H38K C386 H38M 109.5 . . ?
H38L C386 H38M 109.5 . . ?
N17 C71 C76 107.8(7) . . ?
N17 C71 C72 109.6(7) . . ?
C76 C71 C72 110.6(7) . . ?
N17 C71 H71 109.6 . . ?
C76 C71 H71 109.6 . . ?
C72 C71 H71 109.6 . . ?
N27 C72 C73 110.1(7) 2 . ?
N27 C72 C71 109.9(7) 2 . ?
C73 C72 C71 108.6(7) . . ?
N27 C72 H72 109.4 2 . ?
C73 C72 H72 109.4 . . ?
C71 C72 H72 109.4 . . ?
C72 C73 C74 115.1(8) . . ?
C72 C73 H73A 108.5 . . ?
C74 C73 H73A 108.5 . . ?
C72 C73 H73B 108.5 . . ?
C74 C73 H73B 108.5 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 C75 109.4(8) . . ?
C73 C74 H74A 109.8 . . ?
C75 C74 H74A 109.8 . . ?
C73 C74 H74B 109.8 . . ?
C75 C74 H74B 109.8 . . ?
H74A C74 H74B 108.2 . . ?
C76 C75 C74 111.4(8) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 C71 112.7(7) . . ?
C75 C76 H76A 109.0 . . ?
C71 C76 H76A 109.0 . . ?
C75 C76 H76B 109.0 . . ?
C71 C76 H76B 109.0 . . ?
H76A C76 H76B 107.8 . . ?
N20 C81 C82 109.0(6) . . ?
N20 C81 C86 108.7(6) . . ?
C82 C81 C86 111.9(6) . . ?
N20 C81 H81 109.1 . . ?
C82 C81 H81 109.1 . . ?
C86 C81 H81 109.1 . . ?
N57 C82 C83 108.3(6) . . ?
N57 C82 C81 111.4(6) . . ?
C83 C82 C81 111.1(6) . . ?
N57 C82 H82 108.7 . . ?
C83 C82 H82 108.7 . . ?
C81 C82 H82 108.7 . . ?
C82 C83 C84 112.2(7) . . ?
C82 C83 H83A 109.2 . . ?
C84 C83 H83A 109.2 . . ?
C82 C83 H83B 109.2 . . ?
C84 C83 H83B 109.2 . . ?
H83A C83 H83B 107.9 . . ?
C83 C84 C85 109.0(7) . . ?
C83 C84 H84A 109.9 . . ?
C85 C84 H84A 109.9 . . ?
C83 C84 H84B 109.9 . . ?
C85 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
C86 C85 C84 112.2(7) . . ?
C86 C85 H85A 109.2 . . ?
C84 C85 H85A 109.2 . . ?
C86 C85 H85B 109.2 . . ?
C84 C85 H85B 109.2 . . ?
H85A C85 H85B 107.9 . . ?
C85 C86 C81 112.4(7) . . ?
C85 C86 H86A 109.1 . . ?
C81 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C81 C86 H86B 109.1 . . ?
H86A C86 H86B 107.9 . . ?
C56 C3 C61 106.5(6) 2 . ?
C56 C3 C51 109.5(6) 2 . ?
C61 C3 C51 103.6(6) . . ?
C56 C3 H3 112.2 2 . ?
C61 C3 H3 112.2 . . ?
C51 C3 H3 112.2 . . ?
C52 C51 C56 121.9(7) . . ?
C52 C51 C3 126.9(6) . . ?
C56 C51 C3 111.1(6) . . ?
C51 C52 C53 116.0(7) . . ?
C51 C52 C57 126.0(7) . . ?
C53 C52 C57 118.0(7) . . ?
C54 C53 C52 123.3(7) . . ?
C54 C53 O58 117.9(7) . . ?
C52 C53 O58 118.5(7) . . ?
O59 C54 C53 117.3(7) . . ?
O59 C54 C55 123.0(6) . . ?
C53 C54 C55 119.6(7) . . ?
C56 C55 C54 118.9(6) . . ?
C56 C55 C60 120.1(7) . . ?
C54 C55 C60 121.0(7) . . ?
C55 C56 C51 120.2(7) . . ?
C55 C56 C3 125.7(7) . 2 ?
C51 C56 C3 113.6(6) . 2 ?
N57 C57 C52 125.2(7) . . ?
N57 C57 H57 117.4 . . ?
C52 C57 H57 117.4 . . ?
C57 N57 C82 116.1(6) . . ?
C58 O58 C53 114.3(7) . . ?
O58 C58 H58A 109.5 . . ?
O58 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O58 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 O59 C59 113.6(7) . . ?
O59 C59 H59A 109.5 . . ?
O59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O59 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N60 C60 C55 125.3(7) . . ?
N60 C60 H60 117.4 . . ?
C55 C60 H60 117.4 . . ?
C60 N60 C92 116.3(7) . 2 ?
C62 C61 C61 119.8(4) . 2 ?
C62 C61 C3 128.4(7) . . ?
C61 C61 C3 111.8(4) 2 . ?
C61 C62 C63 120.7(7) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
N64 C63 C63 121.9(4) . 2 ?
N64 C63 C62 118.7(7) . . ?
C63 C63 C62 119.5(4) 2 . ?
C65 N64 C63 117.5(7) . . ?
N64 C65 C66 121.2(8) . . ?
N64 C65 C65 120.6(5) . 2 ?
C66 C65 C65 118.2(5) . 2 ?
C67 C66 C65 122.3(9) . . ?
C67 C66 H66 118.9 . . ?
C65 C66 H66 118.9 . . ?
C66 C67 C67 119.5(6) . 2 ?
C66 C67 C671 118.5(10) . . ?
C67 C67 C671 121.9(6) 2 . ?
C672 C671 C67 116.7(11) . . ?
C672 C671 H67A 108.1 . . ?
C67 C671 H67A 108.1 . . ?
C672 C671 H67B 108.1 . . ?
C67 C671 H67B 108.1 . . ?
H67A C671 H67B 107.3 . . ?
C671 C672 C673 115.0(11) . . ?
C671 C672 H67C 108.5 . . ?
C673 C672 H67C 108.5 . . ?
C671 C672 H67D 108.5 . . ?
C673 C672 H67D 108.5 . . ?
H67C C672 H67D 107.5 . . ?
C674 C673 C672 117.1(11) . . ?
C674 C673 H67E 108.0 . . ?
C672 C673 H67E 108.0 . . ?
C674 C673 H67R 108.0 . . ?
C672 C673 H67R 108.0 . . ?
H67E C673 H67R 107.3 . . ?
C673 C674 C675 116.5(12) . . ?
C673 C674 H67G 108.2 . . ?
C675 C674 H67G 108.2 . . ?
C673 C674 H67H 108.2 . . ?
C675 C674 H67H 108.2 . . ?
H67G C674 H67H 107.3 . . ?
C676 C675 C674 118.0(14) . . ?
C676 C675 H67I 107.8 . . ?
C674 C675 H67I 107.8 . . ?
C676 C675 H67J 107.8 . . ?
C674 C675 H67J 107.8 . . ?
H67I C675 H67J 107.1 . . ?
C675 C676 H67K 109.5 . . ?
C675 C676 H67L 109.5 . . ?
H67K C676 H67L 109.5 . . ?
C675 C676 H67M 109.5 . . ?
H67K C676 H67M 109.5 . . ?
H67L C676 H67M 109.5 . . ?
N30 C91 C92 111.8(6) . . ?
N30 C91 C96 108.9(6) . . ?
C92 C91 C96 110.9(6) . . ?
N30 C91 H91 108.4 . . ?
C92 C91 H91 108.4 . . ?
C96 C91 H91 108.4 . . ?
N60 C92 C91 110.2(6) 2 . ?
N60 C92 C93 108.8(6) 2 . ?
C91 C92 C93 110.9(6) . . ?
N60 C92 H92 109.0 2 . ?
C91 C92 H92 109.0 . . ?
C93 C92 H92 109.0 . . ?
C94 C93 C92 111.4(7) . . ?
C94 C93 H93A 109.3 . . ?
C92 C93 H93A 109.3 . . ?
C94 C93 H93B 109.3 . . ?
C92 C93 H93B 109.3 . . ?
H93A C93 H93B 108.0 . . ?
C93 C94 C95 109.1(7) . . ?
C93 C94 H94A 109.9 . . ?
C95 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
C95 C94 H94B 109.9 . . ?
H94A C94 H94B 108.3 . . ?
C96 C95 C94 112.4(7) . . ?
C96 C95 H95A 109.1 . . ?
C94 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C95 C96 C91 111.2(7) . . ?
C95 C96 H96A 109.4 . . ?
C91 C96 H96A 109.4 . . ?
C95 C96 H96B 109.4 . . ?
C91 C96 H96B 109.4 . . ?
H96A C96 H96B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C31 C1 C11 C16 59.1(9) . . . . ?
C21 C1 C11 C16 -51.4(8) . . . . ?
C31 C1 C11 C12 -114.6(8) . . . . ?
C21 C1 C11 C12 134.8(8) . . . . ?
C16 C11 C12 C13 3.1(11) . . . . ?
C1 C11 C12 C13 176.5(7) . . . . ?
C16 C11 C12 C17 -172.5(7) . . . . ?
C1 C11 C12 C17 0.9(12) . . . . ?
C11 C12 C13 C14 1.2(11) . . . . ?
C17 C12 C13 C14 176.9(7) . . . . ?
C11 C12 C13 O18 -175.7(7) . . . . ?
C17 C12 C13 O18 -0.1(11) . . . . ?
C12 C13 C14 O19 172.9(7) . . . . ?
O18 C13 C14 O19 -10.1(10) . . . . ?
C12 C13 C14 C15 -3.6(11) . . . . ?
O18 C13 C14 C15 173.4(6) . . . . ?
O19 C14 C15 C16 -174.8(7) . . . . ?
C13 C14 C15 C16 1.6(11) . . . . ?
O19 C14 C15 C20 -1.2(11) . . . . ?
C13 C14 C15 C20 175.2(7) . . . . ?
C12 C11 C16 C15 -5.2(11) . . . . ?
C1 C11 C16 C15 -179.4(7) . . . . ?
C12 C11 C16 C2 170.5(6) . . . . ?
C1 C11 C16 C2 -3.8(9) . . . . ?
C14 C15 C16 C11 2.7(11) . . . . ?
C20 C15 C16 C11 -170.8(7) . . . . ?
C14 C15 C16 C2 -172.3(7) . . . . ?
C20 C15 C16 C2 14.2(11) . . . . ?
C44 C2 C16 C11 -54.2(8) . . . . ?
C26 C2 C16 C11 58.0(8) . . . . ?
C44 C2 C16 C15 121.2(8) . . . . ?
C26 C2 C16 C15 -126.5(8) . . . . ?
C13 C12 C17 N17 151.4(9) . . . . ?
C11 C12 C17 N17 -33.1(12) . . . . ?
C12 C17 N17 C71 178.6(7) . . . . ?
C12 C13 O18 C18 -74.0(9) . . . . ?
C14 C13 O18 C18 108.9(8) . . . . ?
C13 C14 O19 C19 85.5(9) . . . . ?
C15 C14 O19 C19 -98.1(9) . . . . ?
C16 C15 C20 N20 -152.0(7) . . . . ?
C14 C15 C20 N20 34.8(11) . . . . ?
C15 C20 N20 C81 -175.4(6) . . . . ?
C11 C1 C21 C22 -127.6(8) . . . . ?
C31 C1 C21 C22 119.4(8) . . . . ?
C11 C1 C21 C26 54.5(8) . . . . ?
C31 C1 C21 C26 -58.6(8) . . . . ?
C26 C21 C22 C23 6.3(11) . . . . ?
C1 C21 C22 C23 -171.4(7) . . . . ?
C26 C21 C22 C27 -172.0(7) . . . . ?
C1 C21 C22 C27 10.3(11) . . . . ?
C21 C22 C23 C24 -3.5(11) . . . . ?
C27 C22 C23 C24 174.7(7) . . . . ?
C21 C22 C23 O28 179.8(7) . . . . ?
C27 C22 C23 O28 -1.9(12) . . . . ?
C22 C23 C24 C25 -3.1(12) . . . . ?
O28 C23 C24 C25 173.7(7) . . . . ?
C22 C23 C24 O29 177.2(7) . . . . ?
O28 C23 C24 O29 -6.0(10) . . . . ?
O29 C24 C25 C26 -173.7(7) . . . . ?
C23 C24 C25 C26 6.6(11) . . . . ?
O29 C24 C25 C30 4.7(11) . . . . ?
C23 C24 C25 C30 -175.0(7) . . . . ?
C24 C25 C26 C21 -3.7(11) . . . . ?
C30 C25 C26 C21 178.0(7) . . . . ?
C24 C25 C26 C2 171.1(7) . . . . ?
C30 C25 C26 C2 -7.2(12) . . . . ?
C22 C21 C26 C25 -2.8(11) . . . . ?
C1 C21 C26 C25 175.2(7) . . . . ?
C22 C21 C26 C2 -178.4(7) . . . . ?
C1 C21 C26 C2 -0.4(8) . . . . ?
C44 C2 C26 C25 -116.2(8) . . . . ?
C16 C2 C26 C25 130.2(8) . . . . ?
C44 C2 C26 C21 59.0(8) . . . . ?
C16 C2 C26 C21 -54.5(8) . . . . ?
C23 C22 C27 N27 13.0(12) . . . . ?
C21 C22 C27 N27 -168.9(7) . . . . ?
C22 C27 N27 C72 178.4(7) . . . 2 ?
C22 C23 O28 C28 -94.0(10) . . . . ?
C24 C23 O28 C28 89.2(9) . . . . ?
C25 C24 O29 C29 -92.3(9) . . . . ?
C23 C24 O29 C29 87.4(9) . . . . ?
C24 C25 C30 N30 154.0(8) . . . . ?
C26 C25 C30 N30 -27.7(12) . . . . ?
C25 C30 N30 C91 -177.8(6) . . . . ?
C11 C1 C31 C32 122.5(9) . . . . ?
C21 C1 C31 C32 -122.1(9) . . . . ?
C11 C1 C31 C44 -55.5(9) . . . . ?
C21 C1 C31 C44 59.9(8) . . . . ?
C44 C31 C32 C33 -5.2(12) . . . . ?
C1 C31 C32 C33 177.1(7) . . . . ?
C31 C32 C33 N34 -175.5(8) . . . . ?
C31 C32 C33 C42 5.2(12) . . . . ?
C42 C33 N34 C35 -2.9(12) . . . . ?
C32 C33 N34 C35 177.9(7) . . . . ?
C33 N34 C35 C40 0.4(13) . . . . ?
C33 N34 C35 C36 -178.8(9) . . . . ?
N34 C35 C36 C37 175.7(11) . . . . ?
C40 C35 C36 C37 -3.4(17) . . . . ?
C35 C36 C37 C38 4.6(19) . . . . ?
C35 C36 C37 C371 175.4(13) . . . . ?
C36 C37 C38 C39 -2.4(17) . . . . ?
C371 C37 C38 C39 -173.1(12) . . . . ?
C36 C37 C38 C381 -179.6(10) . . . . ?
C371 C37 C38 C381 9.6(18) . . . . ?
C37 C38 C39 C40 -1.0(15) . . . . ?
C381 C38 C39 C40 176.4(8) . . . . ?
N34 C35 C40 N41 3.2(14) . . . . ?
C36 C35 C40 N41 -177.6(9) . . . . ?
N34 C35 C40 C39 -179.1(8) . . . . ?
C36 C35 C40 C39 0.0(13) . . . . ?
C38 C39 C40 N41 179.8(8) . . . . ?
C38 C39 C40 C35 2.1(14) . . . . ?
C35 C40 N41 C42 -4.0(12) . . . . ?
C39 C40 N41 C42 178.4(8) . . . . ?
C40 N41 C42 C33 1.5(11) . . . . ?
C40 N41 C42 C43 -173.9(7) . . . . ?
N34 C33 C42 N41 2.0(13) . . . . ?
C32 C33 C42 N41 -178.8(7) . . . . ?
N34 C33 C42 C43 177.5(8) . . . . ?
C32 C33 C42 C43 -3.3(12) . . . . ?
N41 C42 C43 C44 176.7(7) . . . . ?
C33 C42 C43 C44 1.2(11) . . . . ?
C42 C43 C44 C31 -1.0(12) . . . . ?
C42 C43 C44 C2 -176.7(7) . . . . ?
C32 C31 C44 C43 3.2(13) . . . . ?
C1 C31 C44 C43 -178.8(7) . . . . ?
C32 C31 C44 C2 179.4(8) . . . . ?
C1 C31 C44 C2 -2.5(9) . . . . ?
C26 C2 C44 C43 118.3(8) . . . . ?
C16 C2 C44 C43 -126.6(8) . . . . ?
C26 C2 C44 C31 -57.7(8) . . . . ?
C16 C2 C44 C31 57.4(8) . . . . ?
C36 C37 C371 C372 100(2) . . . . ?
C38 C37 C371 C372 -90(2) . . . . ?
C37 C371 C372 C373 179.7(19) . . . . ?
C371 C372 C373 C374 -110(4) . . . . ?
C372 C373 C374 C375 167(4) . . . . ?
C373 C374 C375 C376 -143(5) . . . . ?
C39 C38 C381 C382 -88.9(12) . . . . ?
C37 C38 C381 C382 88.4(14) . . . . ?
C38 C381 C382 C383 177.7(12) . . . . ?
C381 C382 C383 C384 60(2) . . . . ?
C382 C383 C384 C385 164.5(16) . . . . ?
C383 C384 C385 C386 64(3) . . . . ?
C17 N17 C71 C76 -113.2(9) . . . . ?
C17 N17 C71 C72 126.3(8) . . . . ?
N17 C71 C72 N27 -66.2(9) . . . 2 ?
C76 C71 C72 N27 175.1(7) . . . 2 ?
N17 C71 C72 C73 173.4(8) . . . . ?
C76 C71 C72 C73 54.7(10) . . . . ?
N27 C72 C73 C74 -176.5(8) 2 . . . ?
C71 C72 C73 C74 -56.1(12) . . . . ?
C72 C73 C74 C75 55.1(12) . . . . ?
C73 C74 C75 C76 -52.8(13) . . . . ?
C74 C75 C76 C71 55.8(12) . . . . ?
N17 C71 C76 C75 -176.7(8) . . . . ?
C72 C71 C76 C75 -56.9(11) . . . . ?
C20 N20 C81 C82 114.0(7) . . . . ?
C20 N20 C81 C86 -123.8(8) . . . . ?
N20 C81 C82 N57 -64.6(8) . . . . ?
C86 C81 C82 N57 175.2(7) . . . . ?
N20 C81 C82 C83 174.5(6) . . . . ?
C86 C81 C82 C83 54.3(9) . . . . ?
N57 C82 C83 C84 -179.1(7) . . . . ?
C81 C82 C83 C84 -56.4(10) . . . . ?
C82 C83 C84 C85 55.7(10) . . . . ?
C83 C84 C85 C86 -54.3(10) . . . . ?
C84 C85 C86 C81 54.2(11) . . . . ?
N20 C81 C86 C85 -174.1(7) . . . . ?
C82 C81 C86 C85 -53.7(10) . . . . ?
C56 C3 C51 C52 132.4(8) 2 . . . ?
C61 C3 C51 C52 -114.2(8) . . . . ?
C56 C3 C51 C56 -51.5(7) 2 . . . ?
C61 C3 C51 C56 61.8(8) . . . . ?
C56 C51 C52 C53 -2.8(11) . . . . ?
C3 C51 C52 C53 172.9(7) . . . . ?
C56 C51 C52 C57 178.9(8) . . . . ?
C3 C51 C52 C57 -5.4(13) . . . . ?
C51 C52 C53 C54 2.8(12) . . . . ?
C57 C52 C53 C54 -178.7(8) . . . . ?
C51 C52 C53 O58 -171.6(7) . . . . ?
C57 C52 C53 O58 6.9(11) . . . . ?
C52 C53 C54 O59 175.8(7) . . . . ?
O58 C53 C54 O59 -9.7(11) . . . . ?
C52 C53 C54 C55 0.2(13) . . . . ?
O58 C53 C54 C55 174.7(7) . . . . ?
O59 C54 C55 C56 -178.7(7) . . . . ?
C53 C54 C55 C56 -3.4(12) . . . . ?
O59 C54 C55 C60 -0.6(12) . . . . ?
C53 C54 C55 C60 174.8(8) . . . . ?
C54 C55 C56 C51 3.4(12) . . . . ?
C60 C55 C56 C51 -174.8(7) . . . . ?
C54 C55 C56 C3 -167.9(7) . . . 2 ?
C60 C55 C56 C3 14.0(12) . . . 2 ?
C52 C51 C56 C55 -0.3(12) . . . . ?
C3 C51 C56 C55 -176.6(7) . . . . ?
C52 C51 C56 C3 172.0(7) . . . 2 ?
C3 C51 C56 C3 -4.3(9) . . . 2 ?
C51 C52 C57 N57 -12.1(13) . . . . ?
C53 C52 C57 N57 169.6(8) . . . . ?
C52 C57 N57 C82 173.7(7) . . . . ?
C83 C82 N57 C57 -115.2(8) . . . . ?
C81 C82 N57 C57 122.3(7) . . . . ?
C54 C53 O58 C58 76.9(9) . . . . ?
C52 C53 O58 C58 -108.4(8) . . . . ?
C53 C54 O59 C59 95.2(9) . . . . ?
C55 C54 O59 C59 -89.3(10) . . . . ?
C56 C55 C60 N60 -164.0(7) . . . . ?
C54 C55 C60 N60 17.9(12) . . . . ?
C55 C60 N60 C92 178.6(7) . . . 2 ?
C56 C3 C61 C62 -124.6(8) 2 . . . ?
C51 C3 C61 C62 119.9(8) . . . . ?
C56 C3 C61 C61 54.2(9) 2 . . 2 ?
C51 C3 C61 C61 -61.2(9) . . . 2 ?
C61 C61 C62 C63 -0.2(14) 2 . . . ?
C3 C61 C62 C63 178.6(8) . . . . ?
C61 C62 C63 N64 177.6(8) . . . . ?
C61 C62 C63 C63 -2.2(15) . . . 2 ?
C63 C63 N64 C65 -2.2(16) 2 . . . ?
C62 C63 N64 C65 178.0(8) . . . . ?
C63 N64 C65 C66 179.8(10) . . . . ?
C63 N64 C65 C65 -0.6(16) . . . 2 ?
N64 C65 C66 C67 179.8(11) . . . . ?
C65 C65 C66 C67 0.2(19) 2 . . . ?
C65 C66 C67 C67 -3(2) . . . 2 ?
C65 C66 C67 C671 -179.7(11) . . . . ?
C66 C67 C671 C672 80.8(17) . . . . ?
C67 C67 C671 C672 -95.6(19) 2 . . . ?
C67 C671 C672 C673 -179.2(10) . . . . ?
C671 C672 C673 C674 -177.8(12) . . . . ?
C672 C673 C674 C675 174.8(12) . . . . ?
C673 C674 C675 C676 -166.8(15) . . . . ?
C30 N30 C91 C92 130.0(8) . . . . ?
C30 N30 C91 C96 -107.2(8) . . . . ?
N30 C91 C92 N60 -62.5(8) . . . 2 ?
C96 C91 C92 N60 175.7(7) . . . 2 ?
N30 C91 C92 C93 177.0(6) . . . . ?
C96 C91 C92 C93 55.2(9) . . . . ?
N60 C92 C93 C94 -178.0(7) 2 . . . ?
C91 C92 C93 C94 -56.7(9) . . . . ?
C92 C93 C94 C95 56.1(10) . . . . ?
C93 C94 C95 C96 -56.6(11) . . . . ?
C94 C95 C96 C91 56.6(11) . . . . ?
N30 C91 C96 C95 -178.8(7) . . . . ?
C92 C91 C96 C95 -55.3(10) . . . . ?

_refine_diff_density_max         0.192
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.030




# start Validation Reply Form
_vrf_THETM01_cbo5_sq             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have cut the dataset at a resolution of 1.00 A due to 
I/sigma and R(int) criteria. Despite of using a high intensity source 
and long irradiation times this was the best achievable resolution. 
The data to parameter ratio is still acceptable. In order to 
compensate for the lack of information we used all possible 
local symmetry restraints (SHELX SAME command) and rigid bond 
restraints (SHELX RIGU command) for all atoms. 
;
# end Validation Reply Form


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