# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ic16676
_database_code_depnum_ccdc_archive 'CCDC 1573141'
_audit_update_record             
;
2017-09-07 deposited with the CCDC.
2017-11-20 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          198-200
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H128 Cl12 N4 O10'
_chemical_formula_weight         2115.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   36.231(3)
_cell_length_b                   14.2891(9)
_cell_length_c                   26.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.636(11)
_cell_angle_gamma                90
_cell_volume                     12761(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2434
_cell_measurement_theta_min      3.4770
_cell_measurement_theta_max      21.3230

_exptl_crystal_description       column
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90833
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18821
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18821
_reflns_number_gt                7060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
; 
 Refined as a 2-component twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18821
_refine_ls_number_parameters     785
_refine_ls_number_restraints     434
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1561
_refine_ls_wR_factor_ref         0.3969
_refine_ls_wR_factor_gt          0.3765
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_restrained_S_all      1.821
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0427(2) 0.0331(5) 0.0532(3) 0.086(2) Uani 1 1 d . . . . .
O2 O 0.0427(2) 0.1408(4) 0.1427(2) 0.0693(19) Uani 1 1 d D . . . .
O3 O 0.1043(2) -0.0133(5) 0.1669(3) 0.083(2) Uani 1 1 d D . . . .
H3 H 0.0864(8) 0.0277(19) 0.1664(10) 0.124 Uiso 1 1 d D U . . .
O4 O 0.1027(2) -0.0344(5) 0.2665(3) 0.086(2) Uani 1 1 d D . . . .
H4 H 0.108(3) -0.036(6) 0.235(2) 0.130 Uiso 1 1 d D U . . .
O5 O 0.05357(19) 0.1080(4) 0.2484(3) 0.076(2) Uani 1 1 d . . . . .
H5B H 0.070956 0.066388 0.257394 0.114 Uiso 1 1 calc DR U . . .
N1 N 0.0147(3) -0.4732(6) 0.0102(4) 0.086(3) Uani 1 1 d . . . . .
N2 N -0.0467(3) -0.0604(6) 0.0359(4) 0.082(3) Uani 1 1 d . . . . .
C1 C 0.0053(4) -0.3811(7) 0.0188(4) 0.070(3) Uani 1 1 d . . . . .
C2 C -0.0328(3) -0.3474(7) 0.0099(4) 0.069(3) Uani 1 1 d . . . . .
H2A H -0.054615 -0.388140 -0.004391 0.082 Uiso 1 1 calc R U . . .
C3 C -0.0389(3) -0.2566(7) 0.0218(4) 0.072(3) Uani 1 1 d . . . . .
H3A H -0.064634 -0.233833 0.015687 0.086 Uiso 1 1 calc R U . . .
C4 C -0.0067(4) -0.1984(7) 0.0427(4) 0.077(3) Uani 1 1 d . . . . .
C5 C 0.0316(4) -0.2300(9) 0.0516(5) 0.100(4) Uani 1 1 d . . . . .
H5A H 0.053634 -0.189702 0.065152 0.120 Uiso 1 1 calc R U . . .
C6 C 0.0358(3) -0.3243(8) 0.0396(5) 0.098(4) Uani 1 1 d . . . . .
H6A H 0.061410 -0.348511 0.046491 0.117 Uiso 1 1 calc R U . . .
C7 C -0.0121(3) -0.0971(7) 0.0540(4) 0.065(3) Uani 1 1 d . . . . .
C8 C 0.0145(3) -0.0326(8) 0.0818(4) 0.079(3) Uani 1 1 d . . . . .
H8A H 0.041796 -0.042721 0.099369 0.094 Uiso 1 1 calc DR U . . .
C9 C -0.0049(3) 0.0484(7) 0.0799(4) 0.064(3) Uani 1 1 d . . . . .
C10 C 0.0054(3) 0.1431(6) 0.0986(4) 0.074(3) Uani 1 1 d . . . . .
H10A H -0.015056 0.170215 0.111439 0.088 Uiso 1 1 calc R U . . .
H10B H 0.007584 0.182438 0.068592 0.088 Uiso 1 1 calc R U . . .
C11 C 0.0663(3) 0.2200(7) 0.1452(4) 0.062(3) Uani 1 1 d . . . . .
C12 C 0.0600(3) 0.2964(8) 0.1718(4) 0.067(3) Uani 1 1 d . . . . .
C13 C 0.0829(3) 0.3771(7) 0.1743(4) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.080582 0.429563 0.195340 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1091(4) 0.3787(7) 0.1451(4) 0.073(3) Uani 1 1 d . . . . .
C15 C 0.1146(3) 0.2981(8) 0.1214(4) 0.069(3) Uani 1 1 d . . . . .
H15A H 0.134745 0.297224 0.105671 0.083 Uiso 1 1 calc R U . . .
C16 C 0.0934(3) 0.2175(7) 0.1183(4) 0.062(3) Uani 1 1 d . . . . .
C17 C 0.1038(3) 0.1316(7) 0.0948(4) 0.071(3) Uani 1 1 d . . . . .
H17A H 0.082167 0.085859 0.087962 0.085 Uiso 1 1 calc DR U . . .
H17B H 0.106727 0.147109 0.059484 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1403(3) 0.0882(7) 0.1301(4) 0.062(3) Uani 1 1 d . . . . .
C19 C 0.1762(4) 0.1146(7) 0.1291(4) 0.078(3) Uani 1 1 d . . . . .
H19A H 0.176907 0.157382 0.101693 0.094 Uiso 1 1 calc R U . . .
C20 C 0.2126(3) 0.0831(9) 0.1660(5) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.2106(3) 0.0200(8) 0.2057(4) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.234129 -0.001242 0.232109 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1754(4) -0.0118(7) 0.2073(4) 0.067(3) Uani 1 1 d . . . . .
C23 C 0.1403(3) 0.0208(8) 0.1702(4) 0.071(3) Uani 1 1 d . . . . .
C24 C 0.1737(3) -0.0825(7) 0.2507(4) 0.079(3) Uani 1 1 d . . . . .
H24A H 0.150152 -0.122118 0.235460 0.094 Uiso 1 1 calc R U . . .
H24B H 0.196965 -0.123780 0.259464 0.094 Uiso 1 1 calc R U . . .
C25 C 0.1725(4) -0.0378(7) 0.3020(4) 0.068(3) Uani 1 1 d . . . . .
C26 C 0.2058(3) -0.0197(7) 0.3469(4) 0.068(3) Uani 1 1 d . . . . .
H26A H 0.230333 -0.039496 0.344906 0.082 Uiso 1 1 calc R U . . .
C27 C 0.2062(3) 0.0228(8) 0.3925(4) 0.073(3) Uani 1 1 d . U . . .
C28 C 0.1699(4) 0.0513(7) 0.3951(5) 0.083(3) Uani 1 1 d . U . . .
H28A H 0.168965 0.083983 0.426287 0.100 Uiso 1 1 calc R U . . .
C29 C 0.1353(3) 0.0328(7) 0.3530(4) 0.061(3) Uani 1 1 d . . . . .
C30 C 0.1376(4) -0.0113(7) 0.3083(4) 0.068(3) Uani 1 1 d . . . . .
C31 C 0.0962(3) 0.0663(8) 0.3578(4) 0.082(3) Uani 1 1 d . . . . .
H31A H 0.075532 0.021544 0.337632 0.098 Uiso 1 1 calc R U . . .
H31B H 0.098321 0.062580 0.396430 0.098 Uiso 1 1 calc R U . . .
C32 C 0.0825(3) 0.1628(8) 0.3379(5) 0.069(3) Uani 1 1 d . . . . .
C33 C 0.0916(3) 0.2381(11) 0.3736(4) 0.092(4) Uani 1 1 d . . . . .
H33A H 0.104637 0.224949 0.410886 0.110 Uiso 1 1 calc R U . . .
C34 C 0.0832(4) 0.3303(8) 0.3591(5) 0.079(3) Uani 1 1 d . . . . .
C35 C 0.0650(3) 0.3444(7) 0.3040(5) 0.071(3) Uani 1 1 d . . . . .
H35A H 0.059725 0.406931 0.291381 0.085 Uiso 1 1 calc R U . . .
C36 C 0.0542(3) 0.2738(8) 0.2668(4) 0.070(3) Uani 1 1 d . . . . .
C37 C 0.0644(3) 0.1811(8) 0.2840(5) 0.067(3) Uani 1 1 d . . . . .
C38 C 0.0329(3) 0.2954(7) 0.2068(4) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.020030 0.357246 0.203878 0.086 Uiso 1 1 calc R U . . .
H38B H 0.012135 0.248059 0.191864 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1351(3) 0.4675(7) 0.1464(5) 0.073(3) Uani 1 1 d . . . . .
C40 C 0.1265(4) 0.5456(8) 0.1768(5) 0.112(4) Uani 1 1 d . . . . .
H40A H 0.130572 0.525881 0.214128 0.168 Uiso 1 1 calc R U . . .
H40B H 0.143933 0.598163 0.177005 0.168 Uiso 1 1 calc R U . . .
H40C H 0.099187 0.565175 0.159472 0.168 Uiso 1 1 calc R U . . .
C41 C 0.1292(4) 0.4953(8) 0.0894(5) 0.104(4) Uani 1 1 d . . . . .
H41A H 0.135080 0.442113 0.069818 0.156 Uiso 1 1 calc R U . . .
H41B H 0.101878 0.514610 0.071642 0.156 Uiso 1 1 calc R U . . .
H41C H 0.146624 0.547598 0.089175 0.156 Uiso 1 1 calc R U . . .
C42 C 0.1774(3) 0.4414(9) 0.1738(5) 0.103(4) Uani 1 1 d . . . . .
H42A H 0.184122 0.389053 0.154405 0.155 Uiso 1 1 calc R U . . .
H42B H 0.194056 0.495261 0.173476 0.155 Uiso 1 1 calc R U . . .
H42C H 0.181547 0.422922 0.211398 0.155 Uiso 1 1 calc R U . . .
C43 C 0.2508(4) 0.1196(9) 0.1607(5) 0.094(3) Uani 1 1 d . U . . .
C47 C 0.2432(4) 0.0399(10) 0.4391(5) 0.100(4) Uani 1 1 d . U . . .
C51 C 0.0910(5) 0.4045(10) 0.3986(5) 0.113(4) Uani 1 1 d . U . . .
C44 C 0.2490(6) 0.2249(13) 0.1509(10) 0.086(5) Uani 0.563(8) 1 d . U P A 1
H44A H 0.226083 0.239774 0.119180 0.128 Uiso 0.563(8) 1 calc R U P A 1
H44B H 0.246816 0.257114 0.182853 0.128 Uiso 0.563(8) 1 calc R U P A 1
H44C H 0.272840 0.245432 0.144490 0.128 Uiso 0.563(8) 1 calc R U P A 1
C45 C 0.2554(6) 0.0785(16) 0.1087(9) 0.093(5) Uani 0.563(8) 1 d . U P A 1
H45A H 0.233239 0.098143 0.077157 0.140 Uiso 0.563(8) 1 calc R U P A 1
H45B H 0.279887 0.101269 0.104914 0.140 Uiso 0.563(8) 1 calc R U P A 1
H45C H 0.256073 0.010069 0.111026 0.140 Uiso 0.563(8) 1 calc R U P A 1
C46 C 0.2852(6) 0.0888(18) 0.2089(10) 0.098(6) Uani 0.563(8) 1 d . U P A 1
H46A H 0.284498 0.020692 0.212687 0.147 Uiso 0.563(8) 1 calc R U P A 1
H46B H 0.309640 0.107086 0.203419 0.147 Uiso 0.563(8) 1 calc R U P A 1
H46C H 0.283615 0.118768 0.241782 0.147 Uiso 0.563(8) 1 calc R U P A 1
C48 C 0.2776(8) 0.005(2) 0.4282(10) 0.126(6) Uani 0.563(8) 1 d . U P A 1
H48A H 0.272855 -0.059309 0.414887 0.190 Uiso 0.563(8) 1 calc R U P A 1
H48B H 0.282734 0.044683 0.400786 0.190 Uiso 0.563(8) 1 calc R U P A 1
H48C H 0.300256 0.006722 0.461738 0.190 Uiso 0.563(8) 1 calc R U P A 1
C49 C 0.2393(7) -0.0249(18) 0.4862(9) 0.118(6) Uani 0.563(8) 1 d . U P A 1
H49A H 0.216526 -0.005250 0.495730 0.177 Uiso 0.563(8) 1 calc R U P A 1
H49B H 0.235950 -0.090104 0.473923 0.177 Uiso 0.563(8) 1 calc R U P A 1
H49C H 0.263044 -0.019376 0.518149 0.177 Uiso 0.563(8) 1 calc R U P A 1
C50 C 0.2463(7) 0.1382(18) 0.4599(10) 0.112(6) Uani 0.563(8) 1 d . U P A 1
H50A H 0.221890 0.155352 0.465944 0.168 Uiso 0.563(8) 1 calc R U P A 1
H50B H 0.268219 0.142863 0.494090 0.168 Uiso 0.563(8) 1 calc R U P A 1
H50C H 0.250696 0.180823 0.433139 0.168 Uiso 0.563(8) 1 calc R U P A 1
C52 C 0.1263(9) 0.397(2) 0.4461(12) 0.144(7) Uani 0.563(8) 1 d . U P A 1
H52A H 0.128156 0.451755 0.469571 0.216 Uiso 0.563(8) 1 calc R U P A 1
H52B H 0.125240 0.340040 0.466124 0.216 Uiso 0.563(8) 1 calc R U P A 1
H52C H 0.149356 0.395282 0.434439 0.216 Uiso 0.563(8) 1 calc R U P A 1
C53 C 0.0519(9) 0.423(2) 0.4098(11) 0.121(7) Uani 0.563(8) 1 d . U P A 1
H53A H 0.056027 0.473744 0.436608 0.182 Uiso 0.563(8) 1 calc R U P A 1
H53B H 0.031547 0.442113 0.376003 0.182 Uiso 0.563(8) 1 calc R U P A 1
H53C H 0.043767 0.366418 0.423847 0.182 Uiso 0.563(8) 1 calc R U P A 1
C54 C 0.0977(11) 0.5027(18) 0.3764(11) 0.140(7) Uani 0.563(8) 1 d . U P A 1
H54A H 0.102738 0.549274 0.405433 0.210 Uiso 0.563(8) 1 calc R U P A 1
H54B H 0.120199 0.499420 0.363756 0.210 Uiso 0.563(8) 1 calc R U P A 1
H54C H 0.074243 0.520621 0.346196 0.210 Uiso 0.563(8) 1 calc R U P A 1
C44' C 0.2456(9) 0.182(2) 0.1092(14) 0.116(7) Uani 0.437(8) 1 d . U P A 2
H44D H 0.271408 0.201909 0.109004 0.173 Uiso 0.437(8) 1 calc R U P A 2
H44E H 0.232569 0.145011 0.076457 0.173 Uiso 0.437(8) 1 calc R U P A 2
H44F H 0.229689 0.236549 0.110150 0.173 Uiso 0.437(8) 1 calc R U P A 2
C45' C 0.2778(9) 0.036(2) 0.1573(15) 0.116(7) Uani 0.437(8) 1 d . U P A 2
H45D H 0.302151 0.060368 0.153859 0.174 Uiso 0.437(8) 1 calc R U P A 2
H45E H 0.283879 -0.002007 0.190213 0.174 Uiso 0.437(8) 1 calc R U P A 2
H45F H 0.264241 -0.002598 0.125546 0.174 Uiso 0.437(8) 1 calc R U P A 2
C46' C 0.2751(9) 0.157(2) 0.2298(12) 0.117(7) Uani 0.437(8) 1 d . U P A 2
H46D H 0.300830 0.182868 0.233335 0.176 Uiso 0.437(8) 1 calc R U P A 2
H46E H 0.259190 0.204823 0.239413 0.176 Uiso 0.437(8) 1 calc R U P A 2
H46F H 0.278317 0.103136 0.254206 0.176 Uiso 0.437(8) 1 calc R U P A 2
C48' C 0.2659(10) -0.058(2) 0.4578(13) 0.113(7) Uani 0.437(8) 1 d . U P A 2
H48D H 0.266105 -0.093318 0.425710 0.170 Uiso 0.437(8) 1 calc R U P A 2
H48E H 0.292859 -0.046151 0.481275 0.170 Uiso 0.437(8) 1 calc R U P A 2
H48F H 0.252340 -0.095053 0.477755 0.170 Uiso 0.437(8) 1 calc R U P A 2
C49' C 0.2428(10) 0.093(3) 0.4873(13) 0.117(7) Uani 0.437(8) 1 d . U P A 2
H49D H 0.269512 0.097056 0.513360 0.175 Uiso 0.437(8) 1 calc R U P A 2
H49E H 0.232675 0.156098 0.476398 0.175 Uiso 0.437(8) 1 calc R U P A 2
H49F H 0.225962 0.060860 0.504239 0.175 Uiso 0.437(8) 1 calc R U P A 2
C50' C 0.2747(9) 0.088(2) 0.4187(11) 0.102(6) Uani 0.437(8) 1 d . U P A 2
H50D H 0.276047 0.055066 0.386564 0.153 Uiso 0.437(8) 1 calc R U P A 2
H50E H 0.267322 0.153421 0.409449 0.153 Uiso 0.437(8) 1 calc R U P A 2
H50F H 0.300337 0.085549 0.447455 0.153 Uiso 0.437(8) 1 calc R U P A 2
C52' C 0.1065(12) 0.371(3) 0.4588(13) 0.127(7) Uani 0.437(8) 1 d . U P A 2
H52D H 0.110958 0.425906 0.482824 0.191 Uiso 0.437(8) 1 calc R U P A 2
H52E H 0.087082 0.330132 0.465746 0.191 Uiso 0.437(8) 1 calc R U P A 2
H52F H 0.131137 0.337288 0.465645 0.191 Uiso 0.437(8) 1 calc R U P A 2
C53' C 0.0558(13) 0.469(3) 0.3875(14) 0.131(7) Uani 0.437(8) 1 d . U P A 2
H53D H 0.061837 0.518532 0.414881 0.197 Uiso 0.437(8) 1 calc R U P A 2
H53E H 0.049700 0.496624 0.351391 0.197 Uiso 0.437(8) 1 calc R U P A 2
H53F H 0.033229 0.432758 0.389139 0.197 Uiso 0.437(8) 1 calc R U P A 2
C54' C 0.1238(12) 0.466(3) 0.3863(14) 0.135(8) Uani 0.437(8) 1 d . U P A 2
H54D H 0.130964 0.519167 0.411649 0.202 Uiso 0.437(8) 1 calc R U P A 2
H54E H 0.147068 0.427796 0.390688 0.202 Uiso 0.437(8) 1 calc R U P A 2
H54F H 0.113630 0.490093 0.349027 0.202 Uiso 0.437(8) 1 calc R U P A 2
Cl1 Cl 0.15891(14) 0.2240(3) 0.25297(17) 0.0736(18) Uani 0.526(4) 1 d . U P B 1
Cl2 Cl 0.18725(19) 0.3099(4) 0.3581(3) 0.111(2) Uani 0.526(4) 1 d . U P B 1
Cl3 Cl 0.23872(16) 0.2599(5) 0.3051(2) 0.109(2) Uani 0.526(4) 1 d . U P B 1
C55 C 0.1955(5) 0.2332(14) 0.3146(7) 0.073(4) Uani 0.526(4) 1 d . U P B 1
H55A H 0.198743 0.170120 0.332152 0.088 Uiso 0.526(4) 1 calc R U P B 1
Cl4 Cl 0.1237(2) 0.8607(4) 0.4465(3) 0.109(3) Uani 0.474(4) 1 d . U P B 2
Cl5 Cl 0.1858(2) 0.7322(4) 0.4639(3) 0.103(2) Uani 0.474(4) 1 d . U P B 2
Cl6 Cl 0.1328(2) 0.7469(4) 0.3581(3) 0.108(3) Uani 0.474(4) 1 d . U P B 2
C56 C 0.1544(8) 0.8090(15) 0.4156(10) 0.097(4) Uani 0.474(4) 1 d . U P B 2
H56A H 0.170766 0.859202 0.407279 0.117 Uiso 0.474(4) 1 calc R U P B 2
Cl7 Cl 0.11620(12) 0.9066(3) 0.03097(14) 0.0737(13) Uani 0.689(4) 1 d . U P C 1
Cl8 Cl 0.14406(13) 0.7760(2) 0.11899(16) 0.0821(14) Uani 0.689(4) 1 d . U P C 1
Cl9 Cl 0.19078(15) 0.8251(4) 0.0533(2) 0.128(2) Uani 0.689(4) 1 d . U P C 1
C57 C 0.1578(4) 0.8648(9) 0.0817(6) 0.061(4) Uani 0.689(4) 1 d . U P C 1
H57A H 0.169976 0.917509 0.106906 0.073 Uiso 0.689(4) 1 calc R U P C 1
Cl10 Cl 0.0630(3) 0.7700(6) 0.1985(4) 0.107(4) Uani 0.311(4) 1 d D U P C 2
Cl11 Cl -0.0221(4) 0.7343(11) 0.1644(4) 0.151(6) Uani 0.311(4) 1 d . U P C 2
Cl12 Cl 0.0369(5) 0.5946(8) 0.2217(6) 0.157(6) Uani 0.311(4) 1 d . U P C 2
C58 C 0.0259(9) 0.692(2) 0.1807(13) 0.114(8) Uani 0.311(4) 1 d D U P C 2
H58A H 0.026478 0.667039 0.145181 0.136 Uiso 0.311(4) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.329(11) . ?
O1 N2 1.403(10) . ?
O2 C11 1.406(11) . ?
O2 C10 1.452(10) . ?
O3 C23 1.369(12) . ?
O4 C30 1.404(12) . ?
O5 C37 1.366(11) . ?
N1 N1 1.275(15) 5_545 ?
N1 C1 1.396(12) . ?
N2 C7 1.291(11) . ?
C1 C6 1.330(13) . ?
C1 C2 1.409(13) . ?
C2 C3 1.369(13) . ?
C3 C4 1.386(13) . ?
C4 C5 1.404(14) . ?
C4 C7 1.503(14) . ?
C5 C6 1.403(14) . ?
C7 C8 1.356(12) . ?
C8 C9 1.348(13) . ?
C9 C10 1.445(12) . ?
C11 C12 1.355(13) . ?
C11 C16 1.386(13) . ?
C12 C13 1.407(13) . ?
C12 C38 1.552(13) . ?
C13 C14 1.408(13) . ?
C14 C15 1.354(13) . ?
C14 C39 1.572(14) . ?
C15 C16 1.372(12) . ?
C16 C17 1.478(13) . ?
C17 C18 1.472(12) . ?
C18 C19 1.361(13) . ?
C18 C23 1.423(12) . ?
C19 C20 1.420(14) . ?
C20 C21 1.396(13) . ?
C20 C43 1.530(15) . ?
C21 C22 1.367(13) . ?
C22 C23 1.397(14) . ?
C22 C24 1.535(13) . ?
C24 C25 1.502(13) . ?
C25 C30 1.384(14) . ?
C25 C26 1.396(13) . ?
C26 C27 1.335(12) . ?
C27 C28 1.399(14) . ?
C27 C47 1.500(16) . ?
C28 C29 1.390(14) . ?
C29 C30 1.355(12) . ?
C29 C31 1.539(13) . ?
C31 C32 1.499(13) . ?
C32 C37 1.366(13) . ?
C32 C33 1.390(14) . ?
C33 C34 1.376(15) . ?
C34 C35 1.383(13) . ?
C34 C51 1.442(16) . ?
C35 C36 1.365(13) . ?
C36 C37 1.409(13) . ?
C36 C38 1.529(13) . ?
C39 C40 1.463(14) . ?
C39 C41 1.489(13) . ?
C39 C42 1.504(14) . ?
C43 C46 1.51(2) . ?
C43 C44 1.52(2) . ?
C43 C45 1.54(2) . ?
C43 C45' 1.56(3) . ?
C43 C44' 1.57(3) . ?
C43 C46' 1.81(3) . ?
C47 C48 1.45(3) . ?
C47 C49' 1.48(3) . ?
C47 C50 1.50(3) . ?
C47 C50' 1.57(3) . ?
C47 C49 1.59(2) . ?
C47 C48' 1.62(3) . ?
C51 C52 1.46(3) . ?
C51 C53' 1.52(4) . ?
C51 C52' 1.56(3) . ?
C51 C54 1.57(3) . ?
C51 C53 1.56(3) . ?
C51 C54' 1.60(4) . ?
Cl1 C55 1.715(19) . ?
Cl2 C55 1.678(19) . ?
Cl3 C55 1.708(18) . ?
Cl4 C56 1.74(2) . ?
Cl5 C56 1.77(2) . ?
Cl6 C56 1.69(3) . ?
Cl7 C57 1.746(14) . ?
Cl8 C57 1.771(14) . ?
Cl9 C57 1.702(13) . ?
Cl10 C58 1.69(2) . ?
Cl11 C58 1.75(4) . ?
Cl12 C58 1.72(3) . ?

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
C9 O1 N2 107.7(8) . . ?
C11 O2 C10 114.0(7) . . ?
N1 N1 C1 114.8(12) 5_545 . ?
C7 N2 O1 106.6(8) . . ?
C6 C1 N1 115.4(11) . . ?
C6 C1 C2 119.5(10) . . ?
N1 C1 C2 125.0(10) . . ?
C3 C2 C1 120.6(10) . . ?
C2 C3 C4 118.8(10) . . ?
C3 C4 C5 121.8(10) . . ?
C3 C4 C7 120.5(11) . . ?
C5 C4 C7 117.7(11) . . ?
C6 C5 C4 116.5(11) . . ?
C1 C6 C5 122.8(11) . . ?
N2 C7 C8 110.4(10) . . ?
N2 C7 C4 119.6(10) . . ?
C8 C7 C4 130.0(11) . . ?
C9 C8 C7 107.2(10) . . ?
O1 C9 C8 108.1(9) . . ?
O1 C9 C10 115.8(10) . . ?
C8 C9 C10 136.1(11) . . ?
C9 C10 O2 108.2(8) . . ?
C12 C11 C16 123.4(10) . . ?
C12 C11 O2 117.9(10) . . ?
C16 C11 O2 118.6(9) . . ?
C11 C12 C13 119.1(10) . . ?
C11 C12 C38 123.0(10) . . ?
C13 C12 C38 117.3(10) . . ?
C14 C13 C12 118.9(10) . . ?
C15 C14 C13 117.7(10) . . ?
C15 C14 C39 121.2(11) . . ?
C13 C14 C39 120.6(10) . . ?
C14 C15 C16 125.1(10) . . ?
C15 C16 C11 115.3(10) . . ?
C15 C16 C17 120.3(10) . . ?
C11 C16 C17 123.8(10) . . ?
C18 C17 C16 112.9(8) . . ?
C19 C18 C23 116.1(10) . . ?
C19 C18 C17 122.2(10) . . ?
C23 C18 C17 121.6(10) . . ?
C18 C19 C20 125.0(10) . . ?
C21 C20 C19 116.2(10) . . ?
C21 C20 C43 124.3(11) . . ?
C19 C20 C43 119.5(12) . . ?
C22 C21 C20 121.4(10) . . ?
C21 C22 C23 120.5(10) . . ?
C21 C22 C24 120.7(10) . . ?
C23 C22 C24 118.8(11) . . ?
O3 C23 C22 123.4(10) . . ?
O3 C23 C18 115.6(10) . . ?
C22 C23 C18 120.8(10) . . ?
C25 C24 C22 113.7(8) . . ?
C30 C25 C26 114.6(10) . . ?
C30 C25 C24 121.7(10) . . ?
C26 C25 C24 123.8(11) . . ?
C27 C26 C25 125.6(10) . . ?
C26 C27 C28 116.7(10) . . ?
C26 C27 C47 122.5(11) . . ?
C28 C27 C47 120.8(11) . . ?
C29 C28 C27 121.2(10) . . ?
C30 C29 C28 118.2(10) . . ?
C30 C29 C31 122.6(9) . . ?
C28 C29 C31 119.2(10) . . ?
C29 C30 C25 123.6(10) . . ?
C29 C30 O4 118.8(10) . . ?
C25 C30 O4 117.5(10) . . ?
C32 C31 C29 117.7(9) . . ?
C37 C32 C33 118.0(10) . . ?
C37 C32 C31 121.5(10) . . ?
C33 C32 C31 120.2(11) . . ?
C34 C33 C32 125.1(10) . . ?
C33 C34 C35 114.3(10) . . ?
C33 C34 C51 122.3(12) . . ?
C35 C34 C51 123.4(12) . . ?
C36 C35 C34 124.0(10) . . ?
C35 C36 C37 119.0(10) . . ?
C35 C36 C38 120.6(10) . . ?
C37 C36 C38 120.4(10) . . ?
C32 C37 O5 119.1(10) . . ?
C32 C37 C36 119.5(10) . . ?
O5 C37 C36 121.1(10) . . ?
C36 C38 C12 114.0(8) . . ?
C40 C39 C41 110.8(10) . . ?
C40 C39 C42 107.4(10) . . ?
C41 C39 C42 109.0(9) . . ?
C40 C39 C14 113.1(9) . . ?
C41 C39 C14 108.0(9) . . ?
C42 C39 C14 108.5(9) . . ?
C46 C43 C44 113.9(16) . . ?
C46 C43 C20 110.0(12) . . ?
C44 C43 C20 111.2(12) . . ?
C46 C43 C45 108.9(15) . . ?
C44 C43 C45 103.9(14) . . ?
C20 C43 C45 108.7(11) . . ?
C20 C43 C45' 110.3(14) . . ?
C20 C43 C44' 114.8(14) . . ?
C45' C43 C44' 106(2) . . ?
C20 C43 C46' 99.2(13) . . ?
C45' C43 C46' 100.3(18) . . ?
C44' C43 C46' 124.8(19) . . ?
C48 C47 C50 115.4(19) . . ?
C48 C47 C27 112.1(14) . . ?
C49' C47 C27 121.0(17) . . ?
C50 C47 C27 112.6(15) . . ?
C49' C47 C50' 106(2) . . ?
C27 C47 C50' 110.4(14) . . ?
C48 C47 C49 105.0(17) . . ?
C50 C47 C49 106.3(15) . . ?
C27 C47 C49 104.3(12) . . ?
C49' C47 C48' 109.7(19) . . ?
C27 C47 C48' 109.2(14) . . ?
C50' C47 C48' 97.5(19) . . ?
C34 C51 C52 117.6(18) . . ?
C34 C51 C53' 111.1(17) . . ?
C34 C51 C52' 114.8(17) . . ?
C53' C51 C52' 112(2) . . ?
C34 C51 C54 114.2(14) . . ?
C52 C51 C54 100.2(19) . . ?
C34 C51 C53 107.0(15) . . ?
C52 C51 C53 116.4(18) . . ?
C54 C51 C53 100.2(18) . . ?
C34 C51 C54' 104.0(16) . . ?
C53' C51 C54' 105(2) . . ?
C52' C51 C54' 109(2) . . ?
Cl2 C55 Cl3 109.5(10) . . ?
Cl2 C55 Cl1 115.5(12) . . ?
Cl3 C55 Cl1 109.7(10) . . ?
Cl6 C56 Cl4 117.2(16) . . ?
Cl6 C56 Cl5 107.7(12) . . ?
Cl4 C56 Cl5 106.8(13) . . ?
Cl9 C57 Cl7 109.6(8) . . ?
Cl9 C57 Cl8 111.7(7) . . ?
Cl7 C57 Cl8 109.5(7) . . ?
Cl10 C58 Cl12 111(2) . . ?
Cl10 C58 Cl11 118(2) . . ?
Cl12 C58 Cl11 115.9(15) . . ?

_refine_diff_density_max         1.096
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.134


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
####################################################################### 
# 
# 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_ic16786_sq
_database_code_depnum_ccdc_archive 'CCDC 1573644'
_audit_update_record             
;
2017-09-11 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'diphenylazobridged bistriazolylbiscalix[4]arene'
_chemical_name_common            ?
_chemical_melting_point          205-206
_chemical_formula_moiety         'C106 H124 N8 O8'
_chemical_formula_sum            'C106 H124 N8 O8'
_chemical_formula_weight         1638.12

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   36.5263(18)
_cell_length_b                   14.3181(3)
_cell_length_c                   26.3568(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.445(5)
_cell_angle_gamma                90
_cell_volume                     12916.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5780
_cell_measurement_theta_min      3.6230
_cell_measurement_theta_max      73.2970
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.842
_exptl_crystal_F_000             3520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23477
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         67.986
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11734
_reflns_number_gt                8605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    SHELX
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11734
_refine_ls_number_parameters     641
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.2248
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_restrained_S_all      1.332
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.04184(6) 0.13777(13) 0.14055(8) 0.0424(4) Uani 1 1 d . . . . .
O2 O 0.10296(7) -0.01834(16) 0.16341(9) 0.0522(5) Uani 1 1 d D . . . .
H2 H 0.1007(14) -0.037(3) 0.1905(12) 0.078 Uiso 1 1 d D U . . .
O3 O 0.10225(7) -0.03945(16) 0.26299(9) 0.0544(5) Uani 1 1 d D . . . .
H3 H 0.0851(9) -0.001(3) 0.2607(13) 0.082 Uiso 1 1 d D U . . .
O4 O 0.05305(7) 0.10294(15) 0.24640(9) 0.0521(5) Uani 1 1 d D . . . .
H4 H 0.0449(14) 0.116(3) 0.2151(9) 0.078 Uiso 1 1 d D U . . .
N1 N 0.01447(9) -0.47445(19) 0.00923(12) 0.0532(6) Uani 1 1 d . . . . .
N2 N -0.01109(7) -0.10225(17) 0.05480(10) 0.0435(5) Uani 1 1 d . . . . .
N3 N -0.04736(8) -0.0663(2) 0.03764(13) 0.0602(7) Uani 1 1 d . . . . .
N4 N -0.04432(8) 0.0216(2) 0.05176(13) 0.0578(7) Uani 1 1 d . . . . .
C1 C 0.00566(10) -0.3809(2) 0.02023(13) 0.0482(7) Uani 1 1 d . . . . .
C2 C -0.03117(9) -0.3484(2) 0.01297(13) 0.0512(7) Uani 1 1 d . . . . .
H2A H -0.052980 -0.389044 -0.000711 0.061 Uiso 1 1 calc R U . . .
C3 C -0.03676(10) -0.2572(2) 0.02538(14) 0.0507(7) Uani 1 1 d . . . . .
H3A H -0.062189 -0.235552 0.021488 0.061 Uiso 1 1 calc R U . . .
C4 C -0.00502(9) -0.1972(2) 0.04357(11) 0.0443(6) Uani 1 1 d . . . . .
C5 C 0.03244(10) -0.2289(2) 0.05060(16) 0.0580(8) Uani 1 1 d . . . . .
H5A H 0.054187 -0.187857 0.063108 0.070 Uiso 1 1 calc R U . . .
C6 C 0.03742(10) -0.3204(2) 0.03917(16) 0.0594(8) Uani 1 1 d . . . . .
H6A H 0.062925 -0.342877 0.044231 0.071 Uiso 1 1 calc R U . . .
C7 C 0.01502(10) -0.0355(2) 0.07965(14) 0.0529(7) Uani 1 1 d . . . . .
H7A H 0.042599 -0.041625 0.095370 0.063 Uiso 1 1 calc R U . . .
C8 C -0.00660(9) 0.0423(2) 0.07735(12) 0.0452(6) Uani 1 1 d . . . . .
C9 C 0.00552(10) 0.1405(2) 0.09548(13) 0.0514(7) Uani 1 1 d . . . . .
H9A H 0.008808 0.176762 0.065376 0.062 Uiso 1 1 calc R U . . .
H9B H -0.014835 0.171219 0.106441 0.062 Uiso 1 1 calc R U . . .
C10 C 0.06506(8) 0.21689(19) 0.14293(11) 0.0404(6) Uani 1 1 d . . . . .
C11 C 0.06013(8) 0.2941(2) 0.17158(11) 0.0406(6) Uani 1 1 d . . . . .
C12 C 0.08252(10) 0.3739(2) 0.17211(12) 0.0470(7) Uani 1 1 d . . . . .
H12A H 0.079430 0.427574 0.191395 0.056 Uiso 1 1 calc R U . . .
C13 C 0.10889(10) 0.3765(2) 0.14541(12) 0.0478(7) Uani 1 1 d . . . . .
C14 C 0.11393(9) 0.2961(2) 0.11886(12) 0.0475(7) Uani 1 1 d . . . . .
H14A H 0.132561 0.296646 0.101159 0.057 Uiso 1 1 calc R U . . .
C15 C 0.09254(9) 0.2147(2) 0.11739(11) 0.0419(6) Uani 1 1 d . . . . .
C16 C 0.10217(10) 0.1266(2) 0.09190(12) 0.0472(7) Uani 1 1 d . . . . .
H16A H 0.080538 0.081167 0.084784 0.057 Uiso 1 1 calc R U . . .
H16B H 0.104997 0.142557 0.056897 0.057 Uiso 1 1 calc R U . . .
C17 C 0.13952(9) 0.0835(2) 0.12907(11) 0.0446(6) Uani 1 1 d . . . . .
C18 C 0.17549(10) 0.1126(2) 0.12839(13) 0.0498(7) Uani 1 1 d . . . . .
H18A H 0.176014 0.155609 0.101200 0.060 Uiso 1 1 calc R U . . .
C19 C 0.21075(10) 0.0823(2) 0.16532(13) 0.0531(7) Uani 1 1 d . . . . .
C20 C 0.20872(10) 0.0167(2) 0.20413(13) 0.0510(7) Uani 1 1 d . . . . .
H20A H 0.232346 -0.005699 0.230036 0.061 Uiso 1 1 calc R U . . .
C21 C 0.17345(9) -0.0162(2) 0.20586(12) 0.0455(6) Uani 1 1 d . . . . .
C22 C 0.13885(9) 0.0154(2) 0.16715(12) 0.0436(6) Uani 1 1 d . . . . .
C23 C 0.17349(10) -0.0870(2) 0.24919(12) 0.0488(7) Uani 1 1 d . . . . .
H23A H 0.150803 -0.129273 0.234126 0.059 Uiso 1 1 calc R U . . .
H23B H 0.197477 -0.125421 0.258514 0.059 Uiso 1 1 calc R U . . .
C24 C 0.17164(10) -0.0421(2) 0.30068(12) 0.0480(7) Uani 1 1 d . . . . .
C25 C 0.20542(10) -0.0249(2) 0.34449(13) 0.0526(7) Uani 1 1 d . . . . .
H25A H 0.229802 -0.043068 0.342176 0.063 Uiso 1 1 calc R U . . .
C26 C 0.20510(11) 0.0179(3) 0.39174(13) 0.0573(8) Uani 1 1 d . . . . .
C27 C 0.16872(11) 0.0454(2) 0.39339(13) 0.0569(8) Uani 1 1 d . . . . .
H27A H 0.167822 0.076030 0.424916 0.068 Uiso 1 1 calc R U . . .
C28 C 0.13408(10) 0.0299(2) 0.35103(13) 0.0497(7) Uani 1 1 d . . . . .
C29 C 0.13572(10) -0.0153(2) 0.30519(12) 0.0467(7) Uani 1 1 d D . . . .
C30 C 0.09499(11) 0.0591(3) 0.35527(13) 0.0558(8) Uani 1 1 d . . . . .
H30A H 0.074430 0.015582 0.333568 0.067 Uiso 1 1 calc R U . . .
H30B H 0.096705 0.053808 0.393481 0.067 Uiso 1 1 calc R U . . .
C31 C 0.08319(10) 0.1578(2) 0.33593(13) 0.0508(7) Uani 1 1 d . . . . .
C32 C 0.09194(10) 0.2321(3) 0.37249(13) 0.0551(8) Uani 1 1 d . . . . .
H32A H 0.104936 0.219313 0.409859 0.066 Uiso 1 1 calc R U . . .
C33 C 0.08242(10) 0.3241(3) 0.35642(14) 0.0556(8) Uani 1 1 d . . . . .
C34 C 0.06365(10) 0.3408(2) 0.30181(13) 0.0499(7) Uani 1 1 d . . . . .
H34A H 0.057353 0.403375 0.290030 0.060 Uiso 1 1 calc R U . . .
C35 C 0.05357(9) 0.2697(2) 0.26331(12) 0.0460(6) Uani 1 1 d . . . . .
C36 C 0.06322(9) 0.1779(2) 0.28141(12) 0.0467(7) Uani 1 1 d . . . . .
C37 C 0.03265(9) 0.2929(2) 0.20395(12) 0.0451(6) Uani 1 1 d . . . . .
H37A H 0.020047 0.354831 0.201128 0.054 Uiso 1 1 calc R U . . .
H37B H 0.011834 0.246135 0.187945 0.054 Uiso 1 1 calc R U . . .
C38 C 0.13405(11) 0.4629(2) 0.14573(15) 0.0569(8) Uani 1 1 d . . . . .
C39 C 0.12455(15) 0.5446(3) 0.1756(2) 0.0765(11) Uani 1 1 d . . . . .
H39A H 0.129131 0.526666 0.213189 0.115 Uiso 1 1 calc R U . . .
H39B H 0.141294 0.597745 0.174960 0.115 Uiso 1 1 calc R U . . .
H39C H 0.097088 0.562205 0.157895 0.115 Uiso 1 1 calc R U . . .
C40 C 0.12652(12) 0.4936(2) 0.08706(17) 0.0649(9) Uani 1 1 d . . . . .
H40A H 0.132473 0.441786 0.066900 0.097 Uiso 1 1 calc R U . . .
H40B H 0.099049 0.511510 0.069912 0.097 Uiso 1 1 calc R U . . .
H40C H 0.143255 0.547049 0.086976 0.097 Uiso 1 1 calc R U . . .
C41 C 0.17769(12) 0.4365(3) 0.17333(17) 0.0683(10) Uani 1 1 d . . . . .
H41A H 0.183970 0.383721 0.154173 0.103 Uiso 1 1 calc R U . . .
H41B H 0.194054 0.490157 0.172169 0.103 Uiso 1 1 calc R U . . .
H41C H 0.182642 0.419088 0.211103 0.103 Uiso 1 1 calc R U . . .
C42 C 0.24963(12) 0.1167(3) 0.16194(17) 0.0668(9) Uani 0.652(7) 1 d D . P A 1
C43 C 0.2481(2) 0.2228(5) 0.1516(5) 0.091(2) Uani 0.652(7) 1 d D . P A 1
H43A H 0.225081 0.237765 0.119874 0.137 Uiso 0.652(7) 1 calc R U P A 1
H43B H 0.246522 0.255842 0.183311 0.137 Uiso 0.652(7) 1 calc R U P A 1
H43C H 0.271762 0.242350 0.144945 0.137 Uiso 0.652(7) 1 calc R U P A 1
C44 C 0.2537(3) 0.0709(7) 0.1102(4) 0.102(3) Uani 0.652(7) 1 d D . P A 1
H44A H 0.230971 0.087518 0.078410 0.154 Uiso 0.652(7) 1 calc R U P A 1
H44B H 0.277540 0.093536 0.105331 0.154 Uiso 0.652(7) 1 calc R U P A 1
H44C H 0.255001 0.002809 0.114443 0.154 Uiso 0.652(7) 1 calc R U P A 1
C45 C 0.2838(2) 0.0913(9) 0.2092(4) 0.121(5) Uani 0.652(7) 1 d D . P A 1
H45A H 0.307527 0.115229 0.204526 0.181 Uiso 0.652(7) 1 calc R U P A 1
H45B H 0.281183 0.118430 0.241907 0.181 Uiso 0.652(7) 1 calc R U P A 1
H45C H 0.285405 0.023112 0.212719 0.181 Uiso 0.652(7) 1 calc R U P A 1
C42' C 0.24963(12) 0.1167(3) 0.16194(17) 0.0668(9) Uani 0.348(7) 1 d D . P A 2
C43' C 0.2473(4) 0.1866(11) 0.1201(7) 0.081(4) Uani 0.348(7) 1 d D . P A 2
H43D H 0.273779 0.203199 0.121857 0.121 Uiso 0.348(7) 1 calc R U P A 2
H43E H 0.232709 0.160737 0.084355 0.121 Uiso 0.348(7) 1 calc R U P A 2
H43F H 0.234006 0.242546 0.126320 0.121 Uiso 0.348(7) 1 calc R U P A 2
C44' C 0.2747(3) 0.0308(8) 0.1557(5) 0.066(3) Uani 0.348(7) 1 d D . P A 2
H44D H 0.276206 -0.015700 0.183629 0.100 Uiso 0.348(7) 1 calc R U P A 2
H44E H 0.262442 0.002778 0.119813 0.100 Uiso 0.348(7) 1 calc R U P A 2
H44F H 0.301124 0.051920 0.159772 0.100 Uiso 0.348(7) 1 calc R U P A 2
C45' C 0.2734(4) 0.1655(10) 0.2187(5) 0.082(4) Uani 0.348(7) 1 d D . P A 2
H45D H 0.275874 0.121738 0.248278 0.123 Uiso 0.348(7) 1 calc R U P A 2
H45E H 0.299503 0.183016 0.219256 0.123 Uiso 0.348(7) 1 calc R U P A 2
H45F H 0.259440 0.221498 0.223167 0.123 Uiso 0.348(7) 1 calc R U P A 2
C46 C 0.24291(14) 0.0340(4) 0.44013(17) 0.0796(12) Uani 0.652(7) 1 d . . P A 1
C47 C 0.2781(2) 0.0053(15) 0.4303(4) 0.189(11) Uani 0.652(7) 1 d . . P A 1
H47A H 0.300974 0.017493 0.462671 0.284 Uiso 0.652(7) 1 calc R U P A 1
H47B H 0.276569 -0.061532 0.421883 0.284 Uiso 0.652(7) 1 calc R U P A 1
H47C H 0.280289 0.040755 0.399690 0.284 Uiso 0.652(7) 1 calc R U P A 1
C48 C 0.2389(3) -0.0285(8) 0.4878(3) 0.107(3) Uani 0.652(7) 1 d . . P A 1
H48A H 0.215348 -0.010247 0.495033 0.161 Uiso 0.652(7) 1 calc R U P A 1
H48B H 0.237002 -0.094427 0.477147 0.161 Uiso 0.652(7) 1 calc R U P A 1
H48C H 0.261895 -0.019388 0.520504 0.161 Uiso 0.652(7) 1 calc R U P A 1
C49 C 0.2439(3) 0.1361(8) 0.4606(4) 0.099(3) Uani 0.652(7) 1 d . . P A 1
H49A H 0.219314 0.150005 0.466241 0.148 Uiso 0.652(7) 1 calc R U P A 1
H49B H 0.265754 0.143440 0.494828 0.148 Uiso 0.652(7) 1 calc R U P A 1
H49C H 0.247170 0.179105 0.433592 0.148 Uiso 0.652(7) 1 calc R U P A 1
C46' C 0.24291(14) 0.0340(4) 0.44013(17) 0.0796(12) Uani 0.348(7) 1 d . U P A 2
C47' C 0.2732(5) 0.0968(14) 0.4163(7) 0.092(4) Uani 0.348(7) 1 d . U P A 2
H47D H 0.276418 0.064039 0.385441 0.138 Uiso 0.348(7) 1 calc R U P A 2
H47E H 0.261867 0.158648 0.404629 0.138 Uiso 0.348(7) 1 calc R U P A 2
H47F H 0.298745 0.103865 0.445014 0.138 Uiso 0.348(7) 1 calc R U P A 2
C48' C 0.2635(5) -0.0590(12) 0.4593(6) 0.095(4) Uani 0.348(7) 1 d . U P A 2
H48D H 0.264606 -0.094437 0.428056 0.142 Uiso 0.348(7) 1 calc R U P A 2
H48E H 0.290167 -0.047292 0.484350 0.142 Uiso 0.348(7) 1 calc R U P A 2
H48F H 0.249131 -0.094876 0.477860 0.142 Uiso 0.348(7) 1 calc R U P A 2
C49' C 0.2406(5) 0.0891(13) 0.4849(6) 0.087(4) Uani 0.348(7) 1 d . U P A 2
H49D H 0.227222 0.148125 0.471219 0.130 Uiso 0.348(7) 1 calc R U P A 2
H49E H 0.225988 0.054444 0.503700 0.130 Uiso 0.348(7) 1 calc R U P A 2
H49F H 0.267024 0.102029 0.510191 0.130 Uiso 0.348(7) 1 calc R U P A 2
C50 C 0.09110(15) 0.4039(3) 0.39839(16) 0.0768(11) Uani 0.652(7) 1 d D . P A 1
C51 C 0.1163(4) 0.3672(7) 0.4560(3) 0.112(4) Uani 0.652(7) 1 d D . P A 1
H51A H 0.102324 0.316446 0.466415 0.168 Uiso 0.652(7) 1 calc R U P A 1
H51B H 0.141360 0.344039 0.455437 0.168 Uiso 0.652(7) 1 calc R U P A 1
H51C H 0.120868 0.418260 0.482299 0.168 Uiso 0.652(7) 1 calc R U P A 1
C52 C 0.0520(3) 0.4383(8) 0.3994(4) 0.110(3) Uani 0.652(7) 1 d D . P A 1
H52A H 0.038669 0.387386 0.410684 0.165 Uiso 0.652(7) 1 calc R U P A 1
H52B H 0.056293 0.490375 0.424939 0.165 Uiso 0.652(7) 1 calc R U P A 1
H52C H 0.035846 0.459504 0.363075 0.165 Uiso 0.652(7) 1 calc R U P A 1
C53 C 0.1115(4) 0.4815(7) 0.3811(4) 0.127(5) Uani 0.652(7) 1 d D . P A 1
H53A H 0.136664 0.459210 0.380515 0.190 Uiso 0.652(7) 1 calc R U P A 1
H53B H 0.095300 0.502651 0.344846 0.190 Uiso 0.652(7) 1 calc R U P A 1
H53C H 0.115747 0.533522 0.406711 0.190 Uiso 0.652(7) 1 calc R U P A 1
C50' C 0.09110(15) 0.4039(3) 0.39839(16) 0.0768(11) Uani 0.348(7) 1 d D U P A 2
C51' C 0.1301(5) 0.4060(14) 0.4370(8) 0.118(6) Uani 0.348(7) 1 d D U P A 2
H51D H 0.132746 0.458681 0.461778 0.177 Uiso 0.348(7) 1 calc R U P A 2
H51E H 0.135444 0.347546 0.457652 0.177 Uiso 0.348(7) 1 calc R U P A 2
H51F H 0.148661 0.413208 0.418009 0.177 Uiso 0.348(7) 1 calc R U P A 2
C52' C 0.0625(6) 0.3886(14) 0.4312(8) 0.111(5) Uani 0.348(7) 1 d D U P A 2
H52D H 0.035457 0.386814 0.406016 0.167 Uiso 0.348(7) 1 calc R U P A 2
H52E H 0.068841 0.329527 0.451140 0.167 Uiso 0.348(7) 1 calc R U P A 2
H52F H 0.065590 0.440217 0.456851 0.167 Uiso 0.348(7) 1 calc R U P A 2
C53' C 0.0795(7) 0.5044(10) 0.3719(7) 0.111(5) Uani 0.348(7) 1 d D U P A 2
H53D H 0.052816 0.502572 0.345477 0.166 Uiso 0.348(7) 1 calc R U P A 2
H53E H 0.080903 0.550068 0.400193 0.166 Uiso 0.348(7) 1 calc R U P A 2
H53F H 0.097616 0.522556 0.353582 0.166 Uiso 0.348(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C10 1.403(3) . ?
O1 C9 1.439(4) . ?
O2 C22 1.368(4) . ?
O3 C29 1.379(4) . ?
O4 C36 1.380(4) . ?
N1 N1 1.237(6) 5_545 ?
N1 C1 1.430(4) . ?
N2 N3 1.344(4) . ?
N2 C7 1.348(4) . ?
N2 C4 1.426(4) . ?
N3 N4 1.306(4) . ?
N4 C8 1.339(4) . ?
C1 C2 1.373(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.387(4) . ?
C4 C5 1.391(5) . ?
C5 C6 1.370(5) . ?
C7 C8 1.355(5) . ?
C8 C9 1.500(4) . ?
C10 C11 1.386(4) . ?
C10 C15 1.391(5) . ?
C11 C12 1.402(4) . ?
C11 C37 1.528(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.392(5) . ?
C13 C38 1.539(4) . ?
C14 C15 1.396(4) . ?
C15 C16 1.526(4) . ?
C16 C17 1.506(4) . ?
C17 C18 1.384(5) . ?
C17 C22 1.405(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.409(5) . ?
C19 C42' 1.535(5) . ?
C19 C42 1.535(5) . ?
C20 C21 1.388(5) . ?
C21 C22 1.394(5) . ?
C21 C23 1.527(4) . ?
C23 C24 1.525(4) . ?
C24 C25 1.386(5) . ?
C24 C29 1.411(5) . ?
C25 C26 1.392(5) . ?
C26 C27 1.401(5) . ?
C26 C46' 1.535(5) . ?
C26 C46 1.535(5) . ?
C27 C28 1.382(5) . ?
C28 C29 1.390(5) . ?
C28 C30 1.529(5) . ?
C30 C31 1.512(5) . ?
C31 C32 1.396(5) . ?
C31 C36 1.396(5) . ?
C32 C33 1.391(5) . ?
C33 C34 1.382(5) . ?
C33 C50' 1.543(5) . ?
C33 C50 1.543(5) . ?
C34 C35 1.393(4) . ?
C35 C36 1.401(5) . ?
C35 C37 1.519(4) . ?
C38 C39 1.516(6) . ?
C38 C40 1.537(5) . ?
C38 C41 1.550(5) . ?
C42 C45 1.468(8) . ?
C42 C43 1.541(8) . ?
C42 C44 1.567(9) . ?
C42' C43' 1.469(13) . ?
C42' C44' 1.577(11) . ?
C42' C45' 1.603(12) . ?
C46 C47 1.455(11) . ?
C46 C49 1.554(11) . ?
C46 C48 1.590(11) . ?
C46' C49' 1.447(15) . ?
C46' C48' 1.526(16) . ?
C46' C47' 1.708(19) . ?
C50 C53 1.494(9) . ?
C50 C52 1.520(9) . ?
C50 C51 1.566(9) . ?
C50' C51' 1.432(14) . ?
C50' C52' 1.587(15) . ?
C50' C53' 1.592(14) . ?

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
C10 O1 C9 112.5(2) . . ?
N1 N1 C1 114.3(4) 5_545 . ?
N3 N2 C7 109.8(3) . . ?
N3 N2 C4 120.1(2) . . ?
C7 N2 C4 130.0(3) . . ?
N4 N3 N2 107.3(3) . . ?
N3 N4 C8 109.1(3) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 N1 124.6(3) . . ?
C6 C1 N1 115.9(3) . . ?
C1 C2 C3 120.5(3) . . ?
C2 C3 C4 119.5(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 N2 119.4(3) . . ?
C5 C4 N2 120.0(3) . . ?
C6 C5 C4 118.8(3) . . ?
C5 C6 C1 121.0(3) . . ?
N2 C7 C8 105.0(3) . . ?
N4 C8 C7 108.7(3) . . ?
N4 C8 C9 120.4(3) . . ?
C7 C8 C9 130.8(3) . . ?
O1 C9 C8 108.8(2) . . ?
C11 C10 C15 122.3(3) . . ?
C11 C10 O1 118.5(3) . . ?
C15 C10 O1 119.2(2) . . ?
C10 C11 C12 118.0(3) . . ?
C10 C11 C37 122.0(3) . . ?
C12 C11 C37 119.9(3) . . ?
C13 C12 C11 121.8(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 C38 122.8(3) . . ?
C14 C13 C38 118.9(3) . . ?
C13 C14 C15 122.2(3) . . ?
C10 C15 C14 117.3(3) . . ?
C10 C15 C16 123.2(3) . . ?
C14 C15 C16 119.3(3) . . ?
C17 C16 C15 110.4(2) . . ?
C18 C17 C22 118.1(3) . . ?
C18 C17 C16 121.1(3) . . ?
C22 C17 C16 120.7(3) . . ?
C17 C18 C19 123.4(3) . . ?
C18 C19 C20 116.6(3) . . ?
C18 C19 C42' 120.7(3) . . ?
C20 C19 C42' 122.7(3) . . ?
C18 C19 C42 120.7(3) . . ?
C20 C19 C42 122.7(3) . . ?
C21 C20 C19 122.4(3) . . ?
C20 C21 C22 118.7(3) . . ?
C20 C21 C23 119.5(3) . . ?
C22 C21 C23 121.8(3) . . ?
O2 C22 C21 122.6(3) . . ?
O2 C22 C17 116.7(3) . . ?
C21 C22 C17 120.7(3) . . ?
C24 C23 C21 113.4(2) . . ?
C25 C24 C29 117.7(3) . . ?
C25 C24 C23 120.9(3) . . ?
C29 C24 C23 121.4(3) . . ?
C24 C25 C26 122.7(3) . . ?
C25 C26 C27 117.1(3) . . ?
C25 C26 C46' 121.5(4) . . ?
C27 C26 C46' 121.3(3) . . ?
C25 C26 C46 121.5(4) . . ?
C27 C26 C46 121.3(3) . . ?
C28 C27 C26 122.7(3) . . ?
C27 C28 C29 118.2(3) . . ?
C27 C28 C30 120.8(3) . . ?
C29 C28 C30 121.1(3) . . ?
O3 C29 C28 121.5(3) . . ?
O3 C29 C24 116.9(3) . . ?
C28 C29 C24 121.5(3) . . ?
C31 C30 C28 113.3(3) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 C30 120.7(3) . . ?
C36 C31 C30 121.7(3) . . ?
C31 C32 C33 122.7(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C50' 121.5(3) . . ?
C32 C33 C50' 121.0(3) . . ?
C34 C33 C50 121.5(3) . . ?
C32 C33 C50 121.0(3) . . ?
C33 C34 C35 122.8(3) . . ?
C34 C35 C36 117.8(3) . . ?
C34 C35 C37 120.1(3) . . ?
C36 C35 C37 122.1(3) . . ?
O4 C36 C31 116.7(3) . . ?
O4 C36 C35 121.7(3) . . ?
C31 C36 C35 121.6(3) . . ?
C35 C37 C11 112.7(2) . . ?
C39 C38 C40 107.9(3) . . ?
C39 C38 C13 112.3(3) . . ?
C40 C38 C13 109.1(3) . . ?
C39 C38 C41 109.2(3) . . ?
C40 C38 C41 109.6(3) . . ?
C13 C38 C41 108.7(3) . . ?
C45 C42 C19 113.6(4) . . ?
C45 C42 C43 111.3(7) . . ?
C19 C42 C43 110.5(4) . . ?
C45 C42 C44 108.9(7) . . ?
C19 C42 C44 106.6(4) . . ?
C43 C42 C44 105.5(6) . . ?
C43' C42' C19 116.8(6) . . ?
C43' C42' C44' 109.6(8) . . ?
C19 C42' C44' 109.8(5) . . ?
C43' C42' C45' 105.9(9) . . ?
C19 C42' C45' 107.3(6) . . ?
C44' C42' C45' 106.9(8) . . ?
C47 C46 C26 113.8(5) . . ?
C47 C46 C49 114.4(9) . . ?
C26 C46 C49 109.5(5) . . ?
C47 C46 C48 108.2(9) . . ?
C26 C46 C48 105.5(5) . . ?
C49 C46 C48 104.6(6) . . ?
C49' C46' C48' 111.6(10) . . ?
C49' C46' C26 117.9(7) . . ?
C48' C46' C26 110.0(7) . . ?
C49' C46' C47' 104.1(11) . . ?
C48' C46' C47' 105.8(11) . . ?
C26 C46' C47' 106.5(6) . . ?
C53 C50 C52 109.5(7) . . ?
C53 C50 C33 109.4(5) . . ?
C52 C50 C33 107.0(4) . . ?
C53 C50 C51 111.0(7) . . ?
C52 C50 C51 109.2(7) . . ?
C33 C50 C51 110.6(4) . . ?
C51' C50' C33 115.4(8) . . ?
C51' C50' C52' 107.2(12) . . ?
C33 C50' C52' 106.2(7) . . ?
C51' C50' C53' 109.8(10) . . ?
C33 C50' C53' 113.4(6) . . ?
C52' C50' C53' 103.8(11) . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate/n-hexane (v/v = 1:4)'
_chemical_compound_source        'nonnatural compound'
_chemical_properties_physical    Photo-sensitive
