# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ML20210103_a
_database_code_depnum_ccdc_archive 'CCDC 2120382'
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H81 Cl N2 O12'
_chemical_formula_sum            'C66 H81 Cl N2 O12'
_chemical_formula_weight         1129.77

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      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                   12.2666(11)
_cell_length_b                   14.3343(12)
_cell_length_c                   18.0514(17)
_cell_angle_alpha                77.570(3)
_cell_angle_beta                 89.492(3)
_cell_angle_gamma                77.501(3)
_cell_volume                     3023.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8781
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.127
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6830
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42851
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11871
_reflns_number_gt                5539
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1295P)²+3.4152P] 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         11871
_refine_ls_number_parameters     740
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0937
_refine_ls_wR_factor_ref         0.2989
_refine_ls_wR_factor_gt          0.2368
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.046
_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 0.6410(3) 0.4602(3) 0.7936(2) 0.0486(11) Uani 1 1 d . . . . .
H1A H 0.7107 0.4315 0.8228 0.058 Uiso 1 1 calc R U . . .
H1B H 0.6467 0.5237 0.7635 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6223(3) 0.3945(3) 0.7410(2) 0.0425(10) Uani 1 1 d . . . . .
C3 C 0.6657(3) 0.2942(3) 0.7591(2) 0.0448(11) Uani 1 1 d . . . . .
H3 H 0.7104 0.2668 0.8031 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6436(3) 0.2340(3) 0.7129(3) 0.0478(11) Uani 1 1 d . . . . .
C5 C 0.5784(3) 0.2726(3) 0.6461(2) 0.0431(10) Uani 1 1 d . . . . .
C6 C 0.5364(4) 0.3730(3) 0.6278(2) 0.0501(11) Uani 1 1 d . . . . .
H6 H 0.4936 0.4007 0.5830 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5567(4) 0.4332(3) 0.6747(2) 0.0471(11) Uani 1 1 d . . . . .
C8 C 0.4565(5) 0.5766(4) 0.5896(3) 0.0833(18) Uani 1 1 d . . . . .
H8A H 0.5045 0.5655 0.5486 0.125 Uiso 1 1 calc R U . . .
H8B H 0.4321 0.6457 0.5863 0.125 Uiso 1 1 calc R U . . .
H8C H 0.3927 0.5487 0.5863 0.125 Uiso 1 1 calc R U . . .
C9 C 0.7630(5) 0.0914(4) 0.7893(4) 0.092(2) Uani 1 1 d . . . . .
H9A H 0.8250 0.1229 0.7811 0.137 Uiso 1 1 calc R U . . .
H9B H 0.7886 0.0228 0.7905 0.137 Uiso 1 1 calc R U . . .
H9C H 0.7307 0.0997 0.8367 0.137 Uiso 1 1 calc R U . . .
C10 C 0.5514(4) 0.2085(3) 0.5962(2) 0.0495(11) Uani 1 1 d . . . . .
H10A H 0.6099 0.1493 0.6035 0.059 Uiso 1 1 calc R U . . .
H10B H 0.5506 0.2425 0.5435 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4395(4) 0.1804(3) 0.6124(2) 0.0444(10) Uani 1 1 d . . . . .
C12 C 0.4349(4) 0.0953(3) 0.6658(2) 0.0483(11) Uani 1 1 d . . . . .
H12 H 0.5008 0.0555 0.6898 0.058 Uiso 1 1 calc R U . . .
C13 C 0.3336(4) 0.0686(3) 0.6840(2) 0.0488(11) Uani 1 1 d . . . . .
C14 C 0.2344(4) 0.1265(3) 0.6488(2) 0.0452(11) Uani 1 1 d . . . . .
C15 C 0.2394(4) 0.2100(3) 0.5951(2) 0.0517(12) Uani 1 1 d . . . . .
H15 H 0.1738 0.2488 0.5702 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3406(4) 0.2377(3) 0.5771(2) 0.0469(11) Uani 1 1 d . . . . .
C17 C 0.2554(5) 0.3702(4) 0.4757(3) 0.095(2) Uani 1 1 d . . . . .
H17A H 0.2283 0.3241 0.4535 0.142 Uiso 1 1 calc R U . . .
H17B H 0.2772 0.4186 0.4364 0.142 Uiso 1 1 calc R U . . .
H17C H 0.1974 0.4016 0.5039 0.142 Uiso 1 1 calc R U . . .
C18 C 0.4201(5) -0.0680(4) 0.7821(3) 0.0735(15) Uani 1 1 d . . . . .
H18A H 0.4736 -0.1011 0.7520 0.110 Uiso 1 1 calc R U . . .
H18B H 0.3984 -0.1152 0.8224 0.110 Uiso 1 1 calc R U . . .
H18C H 0.4529 -0.0239 0.8032 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1235(4) 0.1009(3) 0.6704(3) 0.0527(12) Uani 1 1 d . . . . .
H19A H 0.1340 0.0303 0.6857 0.063 Uiso 1 1 calc R U . . .
H19B H 0.0723 0.1232 0.6264 0.063 Uiso 1 1 calc R U . . .
C20 C 0.0720(3) 0.1471(3) 0.7349(2) 0.0443(10) Uani 1 1 d . . . . .
C21 C 0.0993(4) 0.0991(3) 0.8095(3) 0.0470(11) Uani 1 1 d . . . . .
H21 H 0.1473 0.0377 0.8198 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0564(4) 0.1406(3) 0.8695(2) 0.0445(10) Uani 1 1 d . . . . .
C23 C -0.0149(3) 0.2321(3) 0.8553(2) 0.0400(10) Uani 1 1 d . . . . .
C24 C -0.0430(3) 0.2794(3) 0.7809(2) 0.0425(10) Uani 1 1 d . . . . .
H24 H -0.0916 0.3406 0.7708 0.051 Uiso 1 1 calc R U . . .
C25 C -0.0012(4) 0.2387(3) 0.7205(2) 0.0460(11) Uani 1 1 d . . . . .
C26 C -0.1128(5) 0.3691(4) 0.6293(3) 0.0797(17) Uani 1 1 d . . . . .
H26A H -0.1793 0.3541 0.6527 0.119 Uiso 1 1 calc R U . . .
H26B H -0.1262 0.3897 0.5753 0.119 Uiso 1 1 calc R U . . .
H26C H -0.0925 0.4207 0.6486 0.119 Uiso 1 1 calc R U . . .
C27 C 0.1644(5) 0.0100(4) 0.9640(3) 0.0890(19) Uani 1 1 d . . . . .
H27A H 0.1419 -0.0412 0.9454 0.133 Uiso 1 1 calc R U . . .
H27B H 0.1754 -0.0091 1.0182 0.133 Uiso 1 1 calc R U . . .
H27C H 0.2330 0.0213 0.9416 0.133 Uiso 1 1 calc R U . . .
C28 C -0.0572(3) 0.2802(3) 0.9206(2) 0.0429(10) Uani 1 1 d . . . . .
H28A H -0.1299 0.3233 0.9063 0.051 Uiso 1 1 calc R U . . .
H28B H -0.0656 0.2302 0.9646 0.051 Uiso 1 1 calc R U . . .
C29 C 0.0234(3) 0.3386(3) 0.9406(2) 0.0386(10) Uani 1 1 d . . . . .
C30 C 0.1124(3) 0.2939(3) 0.9920(2) 0.0426(10) Uani 1 1 d . . . . .
H30 H 0.1201 0.2285 1.0161 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1900(3) 0.3441(3) 1.0085(2) 0.0443(10) Uani 1 1 d . . . . .
C32 C 0.1794(3) 0.4427(3) 0.9748(2) 0.0397(10) Uani 1 1 d . . . . .
C33 C 0.0899(3) 0.4873(3) 0.9239(2) 0.0424(10) Uani 1 1 d . . . . .
H33 H 0.0810 0.5533 0.9010 0.051 Uiso 1 1 calc R U . . .
C34 C 0.0135(3) 0.4366(3) 0.9060(2) 0.0399(10) Uani 1 1 d . . . . .
C35 C -0.0930(4) 0.5778(3) 0.8204(3) 0.0658(14) Uani 1 1 d . . . . .
H35A H -0.1002 0.6160 0.8585 0.099 Uiso 1 1 calc R U . . .
H35B H -0.1600 0.5969 0.7886 0.099 Uiso 1 1 calc R U . . .
H35C H -0.0304 0.5887 0.7900 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2997(4) 0.2011(4) 1.0908(3) 0.0814(17) Uani 1 1 d . . . . .
H36A H 0.2396 0.1883 1.1230 0.122 Uiso 1 1 calc R U . . .
H36B H 0.3689 0.1809 1.1203 0.122 Uiso 1 1 calc R U . . .
H36C H 0.3036 0.1652 1.0513 0.122 Uiso 1 1 calc R U . . .
C37 C 0.2631(3) 0.4992(3) 0.9925(2) 0.0448(10) Uani 1 1 d . . . . .
H37A H 0.2264 0.5677 0.9860 0.054 Uiso 1 1 calc R U . . .
H37B H 0.2888 0.4750 1.0453 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3626(3) 0.4907(3) 0.9428(2) 0.0407(10) Uani 1 1 d . . . . .
C39 C 0.4548(3) 0.4148(3) 0.9618(2) 0.0419(10) Uani 1 1 d . . . . .
H39 H 0.4565 0.3684 1.0068 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5456(3) 0.4062(3) 0.9147(2) 0.0409(10) Uani 1 1 d . . . . .
C41 C 0.5456(3) 0.4733(3) 0.8473(2) 0.0412(10) Uani 1 1 d . . . . .
C42 C 0.4539(3) 0.5508(3) 0.8286(2) 0.0445(10) Uani 1 1 d . . . . .
H42 H 0.4532 0.5979 0.7841 0.053 Uiso 1 1 calc R U . . .
C43 C 0.3629(3) 0.5595(3) 0.8750(2) 0.0435(10) Uani 1 1 d . . . . .
C44 C 0.2671(4) 0.7098(3) 0.7939(3) 0.0773(15) Uani 1 1 d D U . . .
H44A H 0.2855 0.6830 0.7493 0.093 Uiso 1 1 calc R U . . .
H44B H 0.3212 0.7478 0.8009 0.093 Uiso 1 1 calc R U . . .
C45 C 0.1493(4) 0.7742(4) 0.7844(3) 0.1064(17) Uani 1 1 d D U . . .
H45A H 0.1459 0.8281 0.7410 0.128 Uiso 1 1 calc R U . . .
H45B H 0.0970 0.7361 0.7742 0.128 Uiso 1 1 calc R U . . .
C46 C 0.1146(4) 0.8145(4) 0.8538(3) 0.1074(18) Uani 1 1 d D U . . .
H46A H 0.1666 0.8528 0.8641 0.129 Uiso 1 1 calc R U . . .
H46B H 0.1173 0.7608 0.8973 0.129 Uiso 1 1 calc R U . . .
C47 C -0.0034(4) 0.8788(4) 0.8425(4) 0.0917(18) Uani 1 1 d D U . . .
H47A H -0.0072 0.9302 0.7980 0.138 Uiso 1 1 calc R U . . .
H47B H -0.0214 0.9068 0.8860 0.138 Uiso 1 1 calc R U . . .
H47C H -0.0558 0.8397 0.8364 0.138 Uiso 1 1 calc R U . . .
C48 C 0.6405(4) 0.2521(3) 0.9936(3) 0.0593(13) Uani 1 1 d . . . . .
H48A H 0.6130 0.2784 1.0372 0.071 Uiso 1 1 calc R U . . .
H48B H 0.7169 0.2159 1.0061 0.071 Uiso 1 1 calc R U . . .
C49 C 0.5708(4) 0.1823(3) 0.9804(3) 0.0588(13) Uani 1 1 d . . . . .
C50 C 0.4608(4) 0.1398(3) 0.8843(3) 0.0758(14) Uani 1 1 d D U . . .
H50A H 0.4522 0.0859 0.9252 0.091 Uiso 1 1 calc R U . . .
H50B H 0.4945 0.1125 0.8426 0.091 Uiso 1 1 calc R U . . .
C51 C 0.3464(4) 0.2043(3) 0.8581(3) 0.0755(13) Uani 1 1 d D U . . .
H51A H 0.3011 0.1653 0.8402 0.091 Uiso 1 1 calc R U . . .
H51B H 0.3104 0.2264 0.9012 0.091 Uiso 1 1 calc R U . . .
C52 C 0.3495(4) 0.2931(3) 0.7954(3) 0.0737(12) Uani 1 1 d D U . . .
H52A H 0.3894 0.3350 0.8146 0.088 Uiso 1 1 calc R U . . .
H52B H 0.3911 0.2714 0.7539 0.088 Uiso 1 1 calc R U . . .
C53 C 0.2356(4) 0.3524(4) 0.7649(3) 0.0833(13) Uani 1 1 d D U . . .
H53A H 0.1941 0.3744 0.8062 0.100 Uiso 1 1 calc R U . . .
H53B H 0.1955 0.3106 0.7457 0.100 Uiso 1 1 calc R U . . .
C54 C 0.2396(4) 0.4407(4) 0.7021(3) 0.0963(15) Uani 1 1 d D U . . .
H54A H 0.2892 0.4206 0.6635 0.116 Uiso 1 1 calc R U . . .
H54B H 0.2689 0.4879 0.7227 0.116 Uiso 1 1 calc R U . . .
C55 C 0.1230(5) 0.4880(5) 0.6666(4) 0.136(2) Uani 1 1 d D U . . .
H55A H 0.0893 0.4379 0.6539 0.164 Uiso 1 1 calc R U . . .
H55B H 0.0770 0.5166 0.7035 0.164 Uiso 1 1 calc R U . . .
C56 C 0.1240(8) 0.5668(5) 0.5957(4) 0.158(2) Uani 1 1 d D U . . .
H56A H 0.1893 0.5471 0.5673 0.190 Uiso 1 1 calc R U . . .
H56B H 0.0582 0.5739 0.5637 0.190 Uiso 1 1 calc R U . . .
C57 C 0.1257(10) 0.6631(5) 0.6149(4) 0.169(2) Uani 1 1 d D U . . .
H57A H 0.1949 0.6568 0.6430 0.202 Uiso 1 1 calc R U . . .
H57B H 0.0646 0.6788 0.6478 0.202 Uiso 1 1 calc R U . . .
C58 C 0.1156(10) 0.7479(5) 0.5456(4) 0.172(2) Uani 1 1 d D U . . .
H58A H 0.1680 0.7288 0.5082 0.207 Uiso 1 1 calc R U . . .
H58B H 0.0408 0.7639 0.5228 0.207 Uiso 1 1 calc R U . . .
C59 C 0.1403(9) 0.8375(5) 0.5695(4) 0.167(3) Uani 1 1 d D U . . .
H59A H 0.0803 0.8633 0.5998 0.200 Uiso 1 1 calc R U . . .
H59B H 0.2090 0.8183 0.6005 0.200 Uiso 1 1 calc R U . . .
C60 C 0.2384(7) 0.9587(5) 0.5064(4) 0.130(3) Uani 1 1 d D . . . .
H60 H 0.2868 0.9412 0.5489 0.156 Uiso 1 1 calc R U . . .
C61 C 0.2542(6) 1.0352(5) 0.4416(3) 0.106(2) Uani 1 1 d D . . . .
C62 C 0.1824(6) 1.0644(6) 0.3780(4) 0.118(3) Uani 1 1 d D . . . .
C63 C 0.2028(7) 1.1365(7) 0.3181(4) 0.146(3) Uani 1 1 d D . . . .
H63 H 0.1550 1.1568 0.2752 0.175 Uiso 1 1 calc R U . . .
C64 C 0.2938(8) 1.1783(6) 0.3216(4) 0.129(3) Uani 1 1 d D . . . .
H64 H 0.3057 1.2279 0.2819 0.155 Uiso 1 1 calc R U . . .
C65 C 0.3672(6) 1.1459(6) 0.3847(5) 0.117(3) Uani 1 1 d D . . . .
C66 C 0.3470(7) 1.0749(6) 0.4456(4) 0.118(3) Uani 1 1 d D . . . .
H66 H 0.3950 1.0543 0.4884 0.142 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4855(3) 1.1905(2) 0.38921(17) 0.1819(12) Uani 1 1 d . . . . .
N1 N 0.5333(4) 0.1935(3) 0.9103(2) 0.0638(11) Uani 1 1 d . . . . .
H1 H 0.5545 0.2375 0.8765 0.077 Uiso 1 1 calc R U . . .
N2 N 0.1511(6) 0.9131(5) 0.5036(3) 0.138(3) Uani 1 1 d D . . . .
O1 O 0.5150(3) 0.5326(2) 0.65890(17) 0.0650(9) Uani 1 1 d . . . . .
O2 O 0.6820(3) 0.1336(2) 0.72974(19) 0.0652(9) Uani 1 1 d . . . . .
O3 O 0.3483(3) 0.3208(2) 0.52481(19) 0.0708(10) Uani 1 1 d . . . . .
O4 O 0.3258(3) -0.0149(2) 0.7364(2) 0.0702(10) Uani 1 1 d . . . . .
O5 O -0.0247(3) 0.2846(2) 0.64596(17) 0.0649(9) Uani 1 1 d . . . . .
O6 O 0.0815(3) 0.0958(2) 0.94478(17) 0.0637(9) Uani 1 1 d . . . . .
O7 O -0.0762(2) 0.4781(2) 0.85541(18) 0.0576(8) Uani 1 1 d . . . . .
O8 O 0.2808(3) 0.3020(2) 1.05821(18) 0.0629(9) Uani 1 1 d . . . . .
O9 O 0.2691(3) 0.6335(2) 0.85846(19) 0.0653(9) Uani 1 1 d . . . . .
O10 O 0.6405(2) 0.3309(2) 0.93133(17) 0.0509(8) Uani 1 1 d . . . . .
O11 O 0.5549(4) 0.1186(3) 1.0335(2) 0.0967(13) Uani 1 1 d . . . . .
O12 O 0.0937(6) 1.0248(7) 0.3708(4) 0.175(3) Uani 1 1 d . . . . .
H12A H 0.0748 1.0008 0.4130 0.262 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 1.519(6) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.387(6) . ?
C2 C7 1.388(6) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9300 . ?
C4 O2 1.381(5) . ?
C4 C5 1.392(6) . ?
C5 C6 1.386(6) . ?
C5 C10 1.503(6) . ?
C6 C7 1.392(6) . ?
C6 H6 0.9300 . ?
C7 O1 1.372(5) . ?
C8 O1 1.400(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O2 1.410(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.521(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.382(6) . ?
C11 C12 1.394(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 O4 1.378(5) . ?
C13 C14 1.387(6) . ?
C14 C15 1.382(6) . ?
C14 C19 1.510(6) . ?
C15 C16 1.398(6) . ?
C15 H15 0.9300 . ?
C16 O3 1.372(5) . ?
C17 O3 1.408(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.401(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.528(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.380(6) . ?
C20 C25 1.395(6) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9300 . ?
C22 O6 1.378(5) . ?
C22 C23 1.383(6) . ?
C23 C24 1.377(6) . ?
C23 C28 1.522(6) . ?
C24 C25 1.387(6) . ?
C24 H24 0.9300 . ?
C25 O5 1.368(5) . ?
C26 O5 1.417(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O6 1.396(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.518(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.386(6) . ?
C29 C34 1.390(5) . ?
C30 C31 1.380(6) . ?
C30 H30 0.9300 . ?
C31 O8 1.380(5) . ?
C31 C32 1.391(6) . ?
C32 C33 1.385(6) . ?
C32 C37 1.513(6) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9300 . ?
C34 O7 1.378(5) . ?
C35 O7 1.404(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O8 1.409(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.509(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.375(6) . ?
C38 C43 1.398(6) . ?
C39 C40 1.395(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(6) . ?
C40 O10 1.391(5) . ?
C41 C42 1.384(6) . ?
C42 C43 1.389(6) . ?
C42 H42 0.9300 . ?
C43 O9 1.371(5) . ?
C44 O9 1.412(5) . ?
C44 C45 1.526(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.510(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.527(3) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O10 1.412(5) . ?
C48 C49 1.505(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O11 1.220(5) . ?
C49 N1 1.316(6) . ?
C50 N1 1.437(6) . ?
C50 C51 1.519(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.518(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.509(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.515(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.526(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.515(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.500(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.530(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.528(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 N2 1.453(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 N2 1.377(5) . ?
C60 C61 1.463(4) . ?
C60 H60 0.9300 . ?
C61 C62 1.385(5) . ?
C61 C66 1.388(4) . ?
C62 O12 1.350(8) . ?
C62 C63 1.388(4) . ?
C63 C64 1.384(4) . ?
C63 H63 0.9300 . ?
C64 C65 1.390(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(4) . ?
C65 Cl1 1.717(7) . ?
C66 H66 0.9300 . ?
N1 H1 0.8600 . ?
O12 H12A 0.8200 . ?

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 C2 111.0(3) . . ?
C41 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 118.0(4) . . ?
C3 C2 C1 121.5(4) . . ?
C7 C2 C1 120.4(4) . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O2 C4 C3 123.4(4) . . ?
O2 C4 C5 115.6(4) . . ?
C3 C4 C5 120.9(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C10 120.7(4) . . ?
C4 C5 C10 121.8(4) . . ?
C5 C6 C7 121.6(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C2 116.2(4) . . ?
O1 C7 C6 123.2(4) . . ?
C2 C7 C6 120.7(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 C11 113.1(3) . . ?
C5 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C5 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 118.2(4) . . ?
C16 C11 C10 122.2(4) . . ?
C12 C11 C10 119.5(4) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O4 C13 C14 116.6(4) . . ?
O4 C13 C12 122.9(4) . . ?
C14 C13 C12 120.5(4) . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 C19 120.8(4) . . ?
C13 C14 C19 121.1(4) . . ?
C14 C15 C16 121.8(4) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O3 C16 C11 116.6(4) . . ?
O3 C16 C15 123.2(4) . . ?
C11 C16 C15 120.2(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 112.2(3) . . ?
C14 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C14 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 118.5(4) . . ?
C21 C20 C19 120.1(4) . . ?
C25 C20 C19 121.4(4) . . ?
C20 C21 C22 121.5(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
O6 C22 C23 116.3(4) . . ?
O6 C22 C21 123.6(4) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 118.3(4) . . ?
C24 C23 C28 121.3(4) . . ?
C22 C23 C28 120.3(4) . . ?
C23 C24 C25 122.2(4) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
O5 C25 C24 123.8(4) . . ?
O5 C25 C20 116.7(4) . . ?
C24 C25 C20 119.4(4) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 110.8(3) . . ?
C29 C28 H28A 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C34 118.0(4) . . ?
C30 C29 C28 120.6(4) . . ?
C34 C29 C28 121.4(4) . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
O8 C31 C30 123.5(4) . . ?
O8 C31 C32 116.0(4) . . ?
C30 C31 C32 120.5(4) . . ?
C33 C32 C31 117.7(4) . . ?
C33 C32 C37 121.1(4) . . ?
C31 C32 C37 121.2(4) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0 . . ?
C32 C33 H33 119.0 . . ?
O7 C34 C33 123.8(4) . . ?
O7 C34 C29 116.1(4) . . ?
C33 C34 C29 120.2(4) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C32 112.8(3) . . ?
C38 C37 H37A 109.0 . . ?
C32 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C32 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C39 C38 C43 117.9(4) . . ?
C39 C38 C37 121.5(4) . . ?
C43 C38 C37 120.6(4) . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 O10 115.6(4) . . ?
C41 C40 C39 121.0(4) . . ?
O10 C40 C39 123.4(4) . . ?
C40 C41 C42 118.0(4) . . ?
C40 C41 C1 121.0(4) . . ?
C42 C41 C1 121.0(4) . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
O9 C43 C42 123.7(4) . . ?
O9 C43 C38 115.7(4) . . ?
C42 C43 C38 120.6(4) . . ?
O9 C44 C45 107.3(4) . . ?
O9 C44 H44A 110.3 . . ?
C45 C44 H44A 110.3 . . ?
O9 C44 H44B 110.3 . . ?
C45 C44 H44B 110.3 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 112.5(4) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 C47 111.3(4) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 C49 114.4(4) . . ?
O10 C48 H48A 108.7 . . ?
C49 C48 H48A 108.7 . . ?
O10 C48 H48B 108.7 . . ?
C49 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
O11 C49 N1 124.3(5) . . ?
O11 C49 C48 119.3(5) . . ?
N1 C49 C48 116.4(4) . . ?
N1 C50 C51 111.8(4) . . ?
N1 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
N1 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 114.0(4) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C51 113.9(4) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 113.5(4) . . ?
C52 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
C52 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
C53 C54 C55 110.3(4) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.8(5) . . ?
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 . . ?
C57 C56 C55 111.3(5) . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 113.9(5) . . ?
C56 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C59 C58 C57 109.8(5) . . ?
C59 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C59 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
N2 C59 C58 111.0(5) . . ?
N2 C59 H59A 109.4 . . ?
C58 C59 H59A 109.4 . . ?
N2 C59 H59B 109.4 . . ?
C58 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
N2 C60 C61 119.2(6) . . ?
N2 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C62 C61 C66 121.3(6) . . ?
C62 C61 C60 121.9(7) . . ?
C66 C61 C60 116.8(7) . . ?
O12 C62 C61 123.0(7) . . ?
O12 C62 C63 117.9(7) . . ?
C61 C62 C63 119.1(6) . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.8(5) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C66 C65 C64 120.4(5) . . ?
C66 C65 Cl1 118.2(6) . . ?
C64 C65 Cl1 121.5(7) . . ?
C61 C66 C65 118.9(5) . . ?
C61 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C49 N1 C50 126.7(4) . . ?
C49 N1 H1 116.6 . . ?
C50 N1 H1 116.6 . . ?
C60 N2 C59 116.5(6) . . ?
C7 O1 C8 118.5(4) . . ?
C4 O2 C9 118.5(4) . . ?
C16 O3 C17 118.8(4) . . ?
C13 O4 C18 119.0(4) . . ?
C25 O5 C26 117.8(4) . . ?
C22 O6 C27 119.8(4) . . ?
C34 O7 C35 118.8(4) . . ?
C31 O8 C36 118.7(4) . . ?
C43 O9 C44 118.8(3) . . ?
C40 O10 C48 118.9(3) . . ?
C62 O12 H12A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O10 0.86 2.26 2.684(5) 110.8 .
O12 H12A N2 0.82 1.94 2.587(9) 135.3 .

_refine_diff_density_max         0.796
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.058



####################################################################### 
# 
# 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_ld20210131_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2120390'
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-07-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H77 Cl N2 O12'
_chemical_formula_sum            'C64 H77 Cl N2 O12'
_chemical_formula_weight         1101.72

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.4109(17)
_cell_length_b                   19.955(3)
_cell_length_c                   25.114(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.541(4)
_cell_angle_gamma                90
_cell_volume                     6179.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6856
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      20.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            62354
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_av_R_equivalents  0.1423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.032
_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             10837
_reflns_number_gt                4334
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1388P)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_number_reflns         10837
_refine_ls_number_parameters     722
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.2344
_refine_ls_R_factor_gt           0.0881
_refine_ls_wR_factor_ref         0.2629
_refine_ls_wR_factor_gt          0.2210
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      1.010
_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 0.9163(3) 0.6993(2) 0.41252(18) 0.0694(14) Uani 1 1 d . . . . .
H1A H 0.9360 0.7200 0.4472 0.083 Uiso 1 1 calc R U . . .
H1B H 0.9816 0.6810 0.4004 0.083 Uiso 1 1 calc R U . . .
C2 C 0.8353(3) 0.6430(2) 0.41805(17) 0.0553(11) Uani 1 1 d . . . . .
C3 C 0.7714(4) 0.6413(2) 0.45956(17) 0.0625(12) Uani 1 1 d . . . . .
H3 H 0.7830 0.6734 0.4865 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6909(4) 0.5941(2) 0.46298(17) 0.0610(12) Uani 1 1 d . . . . .
C5 C 0.6729(3) 0.5452(2) 0.42328(18) 0.0571(12) Uani 1 1 d . . . . .
C6 C 0.7395(3) 0.5448(2) 0.38294(17) 0.0576(12) Uani 1 1 d . . . . .
H6 H 0.7302 0.5116 0.3569 0.069 Uiso 1 1 calc R U . . .
C7 C 0.8204(4) 0.5927(2) 0.38010(18) 0.0581(12) Uani 1 1 d . . . . .
C8 C 0.8890(4) 0.5366(3) 0.3063(2) 0.0902(17) Uani 1 1 d . . . . .
H8A H 0.9146 0.4981 0.3269 0.135 Uiso 1 1 calc R U . . .
H8B H 0.9360 0.5452 0.2792 0.135 Uiso 1 1 calc R U . . .
H8C H 0.8168 0.5283 0.2895 0.135 Uiso 1 1 calc R U . . .
C9 C 0.6594(6) 0.6236(3) 0.5519(2) 0.128(2) Uani 1 1 d . . . . .
H9A H 0.7307 0.6082 0.5651 0.192 Uiso 1 1 calc R U . . .
H9B H 0.6099 0.6132 0.5775 0.192 Uiso 1 1 calc R U . . .
H9C H 0.6610 0.6713 0.5466 0.192 Uiso 1 1 calc R U . . .
C10 C 0.5830(4) 0.4944(2) 0.42376(18) 0.0707(13) Uani 1 1 d . . . . .
H10A H 0.6049 0.4532 0.4076 0.085 Uiso 1 1 calc R U . . .
H10B H 0.5721 0.4848 0.4606 0.085 Uiso 1 1 calc R U . . .
C11 C 0.4776(4) 0.5177(2) 0.39419(19) 0.0598(12) Uani 1 1 d . . . . .
C12 C 0.4074(4) 0.5563(2) 0.42005(18) 0.0651(13) Uani 1 1 d . . . . .
H12 H 0.4261 0.5673 0.4559 0.078 Uiso 1 1 calc R U . . .
C13 C 0.3102(4) 0.5790(2) 0.39428(19) 0.0604(12) Uani 1 1 d . . . . .
C14 C 0.2795(4) 0.5630(2) 0.3415(2) 0.0632(12) Uani 1 1 d . . . . .
C15 C 0.3502(4) 0.5246(2) 0.31539(19) 0.0701(14) Uani 1 1 d . . . . .
H15 H 0.3315 0.5135 0.2796 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4488(4) 0.5023(2) 0.3416(2) 0.0636(12) Uani 1 1 d . . . . .
C17 C 0.4956(4) 0.4471(3) 0.2629(2) 0.0999(19) Uani 1 1 d . . . . .
H17A H 0.4293 0.4219 0.2591 0.150 Uiso 1 1 calc R U . . .
H17B H 0.5529 0.4203 0.2514 0.150 Uiso 1 1 calc R U . . .
H17C H 0.4866 0.4868 0.2413 0.150 Uiso 1 1 calc R U . . .
C18 C 0.2471(5) 0.6211(3) 0.4739(2) 0.124(2) Uani 1 1 d . . . . .
H18A H 0.2560 0.5765 0.4881 0.186 Uiso 1 1 calc R U . . .
H18B H 0.1829 0.6408 0.4853 0.186 Uiso 1 1 calc R U . . .
H18C H 0.3091 0.6477 0.4869 0.186 Uiso 1 1 calc R U . . .
C19 C 0.1742(3) 0.5873(3) 0.31152(18) 0.0711(14) Uani 1 1 d . . . . .
H19A H 0.1225 0.5958 0.3369 0.085 Uiso 1 1 calc R U . . .
H19B H 0.1445 0.5525 0.2872 0.085 Uiso 1 1 calc R U . . .
C20 C 0.1891(3) 0.6505(3) 0.27994(18) 0.0627(13) Uani 1 1 d . . . . .
C21 C 0.1799(3) 0.7134(3) 0.30235(17) 0.0618(13) Uani 1 1 d . . . . .
H21 H 0.1594 0.7163 0.3368 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1998(3) 0.7722(3) 0.27579(18) 0.0629(13) Uani 1 1 d . . . . .
C23 C 0.2320(3) 0.7685(3) 0.22471(19) 0.0694(14) Uani 1 1 d . . . . .
C24 C 0.2389(4) 0.7059(4) 0.20149(19) 0.0755(15) Uani 1 1 d . . . . .
H24 H 0.2579 0.7031 0.1668 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2185(3) 0.6476(3) 0.2283(2) 0.0719(14) Uani 1 1 d . . . . .
C26 C 0.2669(5) 0.5791(3) 0.1573(2) 0.129(3) Uani 1 1 d . . . . .
H26A H 0.2149 0.5965 0.1295 0.194 Uiso 1 1 calc R U . . .
H26B H 0.2806 0.5328 0.1502 0.194 Uiso 1 1 calc R U . . .
H26C H 0.3333 0.6040 0.1582 0.194 Uiso 1 1 calc R U . . .
C27 C 0.1648(5) 0.8416(3) 0.3499(2) 0.0979(18) Uani 1 1 d . . . . .
H27A H 0.0943 0.8225 0.3518 0.147 Uiso 1 1 calc R U . . .
H27B H 0.1637 0.8881 0.3594 0.147 Uiso 1 1 calc R U . . .
H27C H 0.2173 0.8185 0.3743 0.147 Uiso 1 1 calc R U . . .
C28 C 0.2612(4) 0.8314(3) 0.19598(18) 0.0891(17) Uani 1 1 d . . . . .
H28A H 0.2470 0.8245 0.1576 0.107 Uiso 1 1 calc R U . . .
H28B H 0.2158 0.8680 0.2055 0.107 Uiso 1 1 calc R U . . .
C29 C 0.3791(4) 0.8502(3) 0.2101(2) 0.0740(14) Uani 1 1 d . . . . .
C30 C 0.4091(5) 0.8895(3) 0.2541(2) 0.0750(14) Uani 1 1 d . . . . .
H30 H 0.3564 0.9071 0.2737 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5154(5) 0.9029(3) 0.2692(2) 0.0794(15) Uani 1 1 d . . . . .
C32 C 0.5972(4) 0.8786(3) 0.2409(2) 0.0724(14) Uani 1 1 d . . . . .
C33 C 0.5659(5) 0.8410(3) 0.1956(2) 0.0746(14) Uani 1 1 d . . . . .
H33 H 0.6185 0.8252 0.1752 0.090 Uiso 1 1 calc R U . . .
C34 C 0.4587(5) 0.8265(3) 0.1800(2) 0.0783(15) Uani 1 1 d . . . . .
C35 C 0.4944(6) 0.7752(4) 0.0981(2) 0.129(2) Uani 1 1 d . . . . .
H35A H 0.5226 0.8166 0.0859 0.193 Uiso 1 1 calc R U . . .
H35B H 0.4566 0.7518 0.0682 0.193 Uiso 1 1 calc R U . . .
H35C H 0.5531 0.7480 0.1141 0.193 Uiso 1 1 calc R U . . .
C36 C 0.4745(6) 0.9710(3) 0.3435(3) 0.135(3) Uani 1 1 d . . . . .
H36A H 0.4310 1.0025 0.3216 0.202 Uiso 1 1 calc R U . . .
H36B H 0.5102 0.9934 0.3743 0.202 Uiso 1 1 calc R U . . .
H36C H 0.4289 0.9361 0.3548 0.202 Uiso 1 1 calc R U . . .
C37 C 0.7145(4) 0.8935(3) 0.2588(2) 0.0887(16) Uani 1 1 d . . . . .
H37A H 0.7195 0.9376 0.2752 0.106 Uiso 1 1 calc R U . . .
H37B H 0.7536 0.8949 0.2276 0.106 Uiso 1 1 calc R U . . .
C38 C 0.7699(4) 0.8427(2) 0.2987(2) 0.0678(13) Uani 1 1 d . . . . .
C39 C 0.7572(4) 0.8476(2) 0.3530(2) 0.0697(13) Uani 1 1 d . . . . .
H39 H 0.7157 0.8823 0.3647 0.084 Uiso 1 1 calc R U . . .
C40 C 0.8040(4) 0.8028(3) 0.38953(19) 0.0604(12) Uani 1 1 d . . . . .
C41 C 0.8692(3) 0.7514(2) 0.37346(19) 0.0563(11) Uani 1 1 d . . . . .
C42 C 0.8811(3) 0.7475(2) 0.3198(2) 0.0614(12) Uani 1 1 d . . . . .
H42 H 0.9237 0.7134 0.3080 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8328(4) 0.7916(3) 0.2830(2) 0.0628(12) Uani 1 1 d . . . . .
C44 C 0.9062(5) 0.7401(3) 0.21000(18) 0.1097(15) Uani 1 1 d D U . . .
H44A H 0.8794 0.6956 0.2170 0.132 Uiso 1 1 calc R U . . .
H44B H 0.9798 0.7442 0.2274 0.132 Uiso 1 1 calc R U . . .
C45 C 0.9035(6) 0.7516(4) 0.14966(19) 0.163(2) Uani 1 1 d D U . . .
H45A H 0.8289 0.7541 0.1334 0.195 Uiso 1 1 calc R U . . .
H45B H 0.9386 0.7938 0.1432 0.195 Uiso 1 1 calc R U . . .
C46 C 0.9615(6) 0.6946(4) 0.1242(2) 0.193(2) Uani 1 1 d D U . . .
H46A H 1.0319 0.6865 0.1441 0.232 Uiso 1 1 calc R U . . .
H46B H 0.9191 0.6537 0.1241 0.232 Uiso 1 1 calc R U . . .
C47 C 0.9746(8) 0.7158(6) 0.0670(3) 0.250(4) Uani 1 1 d D U . . .
H47A H 0.9326 0.6867 0.0422 0.375 Uiso 1 1 calc R U . . .
H47B H 1.0496 0.7130 0.0613 0.375 Uiso 1 1 calc R U . . .
H47C H 0.9497 0.7611 0.0613 0.375 Uiso 1 1 calc R U . . .
C48 C 0.7207(4) 0.8522(3) 0.4632(2) 0.0876(16) Uani 1 1 d . . . . .
H48A H 0.7330 0.8956 0.4476 0.105 Uiso 1 1 calc R U . . .
H48B H 0.7373 0.8563 0.5017 0.105 Uiso 1 1 calc R U . . .
C49 C 0.6021(4) 0.8343(3) 0.45055(18) 0.0710(14) Uani 1 1 d . . . . .
C50 C 0.4766(4) 0.7460(3) 0.4159(2) 0.0869(16) Uani 1 1 d . . . . .
H50A H 0.4212 0.7767 0.4252 0.104 Uiso 1 1 calc R U . . .
H50B H 0.4653 0.7032 0.4327 0.104 Uiso 1 1 calc R U . . .
C51 C 0.4658(4) 0.7372(3) 0.3564(2) 0.0850(16) Uani 1 1 d . . . . .
H51A H 0.4719 0.7809 0.3401 0.102 Uiso 1 1 calc R U . . .
H51B H 0.3937 0.7203 0.3449 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5469(4) 0.6912(2) 0.33575(18) 0.0736(14) Uani 1 1 d . . . . .
H52A H 0.6190 0.7082 0.3474 0.088 Uiso 1 1 calc R U . . .
H52B H 0.5407 0.6476 0.3521 0.088 Uiso 1 1 calc R U . . .
C53 C 0.5365(4) 0.6825(3) 0.27668(18) 0.0792(15) Uani 1 1 d . . . . .
H53A H 0.5427 0.7261 0.2602 0.095 Uiso 1 1 calc R U . . .
H53B H 0.4646 0.6653 0.2649 0.095 Uiso 1 1 calc R U . . .
C54 C 0.6186(4) 0.6364(3) 0.25685(18) 0.0819(15) Uani 1 1 d . . . . .
H54A H 0.6102 0.5924 0.2723 0.098 Uiso 1 1 calc R U . . .
H54B H 0.6904 0.6525 0.2702 0.098 Uiso 1 1 calc R U . . .
C55 C 0.6128(4) 0.6288(3) 0.19633(18) 0.0860(16) Uani 1 1 d . . . . .
H55A H 0.5394 0.6161 0.1826 0.103 Uiso 1 1 calc R U . . .
H55B H 0.6275 0.6720 0.1810 0.103 Uiso 1 1 calc R U . . .
C56 C 0.6890(4) 0.5787(3) 0.17769(19) 0.0914(17) Uani 1 1 d . . . . .
H56A H 0.7621 0.5910 0.1922 0.110 Uiso 1 1 calc R U . . .
H56B H 0.6734 0.5355 0.1927 0.110 Uiso 1 1 calc R U . . .
C57 C 0.6865(4) 0.5710(3) 0.11877(18) 0.0895(17) Uani 1 1 d . . . . .
H57A H 0.7065 0.6132 0.1034 0.107 Uiso 1 1 calc R U . . .
H57B H 0.7395 0.5376 0.1112 0.107 Uiso 1 1 calc R U . . .
C58 C 0.5665(4) 0.4906(3) 0.07961(16) 0.0654(13) Uani 1 1 d . . . . .
H58 H 0.6252 0.4614 0.0842 0.079 Uiso 1 1 calc R U . . .
C59 C 0.4612(4) 0.4652(3) 0.05600(16) 0.0580(12) Uani 1 1 d . . . . .
C60 C 0.3698(4) 0.5075(3) 0.04828(15) 0.0572(12) Uani 1 1 d . . . . .
C61 C 0.2691(4) 0.4812(3) 0.02894(16) 0.0659(13) Uani 1 1 d . . . . .
H61 H 0.2088 0.5092 0.0250 0.079 Uiso 1 1 calc R U . . .
C62 C 0.2570(4) 0.4156(3) 0.01576(16) 0.0683(13) Uani 1 1 d . . . . .
H62 H 0.1890 0.3986 0.0032 0.082 Uiso 1 1 calc R U . . .
C63 C 0.3466(5) 0.3743(2) 0.02111(17) 0.0709(14) Uani 1 1 d . . . . .
C64 C 0.4471(4) 0.3988(3) 0.04043(17) 0.0712(14) Uani 1 1 d . . . . .
H64 H 0.5068 0.3703 0.0431 0.085 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33448(15) 0.29053(8) 0.00329(7) 0.1195(6) Uani 1 1 d . . . . .
N1 N 0.5815(3) 0.7715(2) 0.43568(14) 0.0687(11) Uani 1 1 d . . . . .
H1 H 0.6351 0.7439 0.4381 0.082 Uiso 1 1 calc R U . . .
N2 N 0.5804(3) 0.5510(2) 0.09393(14) 0.0699(11) Uani 1 1 d . . . . .
O1 O 0.8883(2) 0.59362(16) 0.34084(13) 0.0754(9) Uani 1 1 d . . . . .
O2 O 0.6256(3) 0.59237(18) 0.50384(13) 0.0892(11) Uani 1 1 d . . . . .
O3 O 0.5218(3) 0.46493(17) 0.31656(14) 0.0848(10) Uani 1 1 d . . . . .
O4 O 0.2375(3) 0.61864(17) 0.41824(13) 0.0870(10) Uani 1 1 d . . . . .
O5 O 0.2257(3) 0.5849(2) 0.20720(14) 0.1008(12) Uani 1 1 d . . . . .
O6 O 0.1927(3) 0.83505(19) 0.29721(13) 0.0873(10) Uani 1 1 d . . . . .
O7 O 0.4229(3) 0.7886(2) 0.13585(15) 0.1069(13) Uani 1 1 d . . . . .
O8 O 0.5529(3) 0.9427(2) 0.31353(17) 0.1062(12) Uani 1 1 d . . . . .
O9 O 0.8403(3) 0.78855(19) 0.22905(14) 0.0928(10) Uani 1 1 d . U . . .
O10 O 0.7944(2) 0.80458(16) 0.44400(13) 0.0759(9) Uani 1 1 d . . . . .
O11 O 0.5339(3) 0.8762(2) 0.45567(16) 0.1091(13) Uani 1 1 d . . . . .
O12 O 0.3793(2) 0.57369(16) 0.05974(12) 0.0701(9) Uani 1 1 d . . . . .
H12A H 0.4412 0.5817 0.0733 0.105 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 1.500(6) . ?
C1 C2 1.525(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.380(6) . ?
C2 C7 1.381(5) . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 O2 1.379(5) . ?
C4 C5 1.394(6) . ?
C5 C6 1.379(6) . ?
C5 C10 1.508(6) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9300 . ?
C7 O1 1.368(5) . ?
C8 O1 1.431(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O2 1.381(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.502(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.364(6) . ?
C11 C12 1.380(6) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(6) . ?
C13 O4 1.387(5) . ?
C14 C15 1.384(6) . ?
C14 C19 1.513(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 O3 1.379(5) . ?
C17 O3 1.396(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.391(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.513(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.385(6) . ?
C20 C25 1.387(6) . ?
C21 C22 1.385(6) . ?
C21 H21 0.9300 . ?
C22 O6 1.372(6) . ?
C22 C23 1.388(6) . ?
C23 C24 1.385(7) . ?
C23 C28 1.513(7) . ?
C24 C25 1.382(7) . ?
C24 H24 0.9300 . ?
C25 O5 1.366(6) . ?
C26 O5 1.412(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 O6 1.412(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.512(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.372(7) . ?
C29 C34 1.393(6) . ?
C30 C31 1.357(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.390(7) . ?
C31 O8 1.404(6) . ?
C32 C33 1.381(7) . ?
C32 C37 1.504(7) . ?
C33 C34 1.374(7) . ?
C33 H33 0.9300 . ?
C34 O7 1.374(6) . ?
C35 O7 1.397(6) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O8 1.413(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.532(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.370(6) . ?
C38 C39 1.394(6) . ?
C39 C40 1.361(6) . ?
C39 H39 0.9300 . ?
C40 O10 1.387(5) . ?
C40 C41 1.396(6) . ?
C41 C42 1.375(6) . ?
C42 C43 1.364(6) . ?
C42 H42 0.9300 . ?
C43 O9 1.371(5) . ?
C44 O9 1.387(6) . ?
C44 C45 1.529(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.525(5) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.524(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O10 1.439(5) . ?
C48 C49 1.513(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 O11 1.207(5) . ?
C49 N1 1.324(6) . ?
C50 N1 1.434(6) . ?
C50 C51 1.493(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.498(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.485(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.500(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.521(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.487(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.485(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 N2 1.448(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 N2 1.263(6) . ?
C58 C59 1.463(6) . ?
C58 H58 0.9300 . ?
C59 C64 1.387(6) . ?
C59 C60 1.410(6) . ?
C60 O12 1.354(5) . ?
C60 C61 1.392(6) . ?
C61 C62 1.354(6) . ?
C61 H61 0.9300 . ?
C62 C63 1.379(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.375(6) . ?
C63 Cl1 1.734(5) . ?
C64 H64 0.9300 . ?
N1 H1 0.8600 . ?
O12 H12A 0.8200 . ?

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 C2 111.0(3) . . ?
C41 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
C41 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.4(4) . . ?
C3 C2 C1 121.9(4) . . ?
C7 C2 C1 120.7(4) . . ?
C2 C3 C4 123.0(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
O2 C4 C3 123.6(4) . . ?
O2 C4 C5 117.0(4) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 117.9(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 121.6(4) . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
O1 C7 C2 116.3(4) . . ?
O1 C7 C6 123.5(4) . . ?
C2 C7 C6 120.2(4) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C5 113.0(3) . . ?
C11 C10 H10A 109.0 . . ?
C5 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C5 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 118.1(4) . . ?
C16 C11 C10 121.8(4) . . ?
C12 C11 C10 120.1(4) . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 O4 115.4(4) . . ?
C12 C13 O4 124.1(4) . . ?
C13 C14 C15 117.7(4) . . ?
C13 C14 C19 122.3(4) . . ?
C15 C14 C19 119.9(4) . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 O3 116.7(4) . . ?
C11 C16 C15 120.3(4) . . ?
O3 C16 C15 123.0(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 H18A 109.5 . . ?
O4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 112.3(4) . . ?
C14 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
C14 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
C21 C20 C25 117.4(5) . . ?
C21 C20 C19 121.4(4) . . ?
C25 C20 C19 121.1(5) . . ?
C20 C21 C22 122.9(4) . . ?
C20 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
O6 C22 C21 124.2(4) . . ?
O6 C22 C23 116.7(5) . . ?
C21 C22 C23 119.1(5) . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 C28 121.2(5) . . ?
C22 C23 C28 120.4(6) . . ?
C25 C24 C23 122.0(5) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O5 C25 C24 123.9(5) . . ?
O5 C25 C20 115.9(6) . . ?
C24 C25 C20 120.2(5) . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C23 111.8(4) . . ?
C29 C28 H28A 109.2 . . ?
C23 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C23 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C34 119.1(5) . . ?
C30 C29 C28 119.8(5) . . ?
C34 C29 C28 121.0(6) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 122.2(5) . . ?
C30 C31 O8 123.8(5) . . ?
C32 C31 O8 114.0(6) . . ?
C33 C32 C31 117.2(5) . . ?
C33 C32 C37 121.7(5) . . ?
C31 C32 C37 121.1(6) . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
O7 C34 C33 124.1(5) . . ?
O7 C34 C29 116.1(5) . . ?
C33 C34 C29 119.8(6) . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C38 114.3(4) . . ?
C32 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C32 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 117.7(5) . . ?
C43 C38 C37 122.2(5) . . ?
C39 C38 C37 120.1(5) . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 O10 124.7(5) . . ?
C39 C40 C41 120.3(4) . . ?
O10 C40 C41 114.9(5) . . ?
C42 C41 C40 117.1(5) . . ?
C42 C41 C1 121.7(4) . . ?
C40 C41 C1 121.0(4) . . ?
C43 C42 C41 122.6(5) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C38 120.5(5) . . ?
C42 C43 O9 124.5(5) . . ?
C38 C43 O9 115.0(5) . . ?
O9 C44 C45 106.8(5) . . ?
O9 C44 H44A 110.4 . . ?
C45 C44 H44A 110.4 . . ?
O9 C44 H44B 110.4 . . ?
C45 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
C46 C45 C44 110.2(5) . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45B 109.6 . . ?
C44 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C45 107.1(5) . . ?
C47 C46 H46A 110.3 . . ?
C45 C46 H46A 110.3 . . ?
C47 C46 H46B 110.3 . . ?
C45 C46 H46B 110.3 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O10 C48 C49 114.4(4) . . ?
O10 C48 H48A 108.6 . . ?
C49 C48 H48A 108.6 . . ?
O10 C48 H48B 108.6 . . ?
C49 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
O11 C49 N1 124.8(5) . . ?
O11 C49 C48 119.4(5) . . ?
N1 C49 C48 115.8(5) . . ?
N1 C50 C51 111.3(4) . . ?
N1 C50 H50A 109.4 . . ?
C51 C50 H50A 109.4 . . ?
N1 C50 H50B 109.4 . . ?
C51 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 115.5(4) . . ?
C50 C51 H51A 108.4 . . ?
C52 C51 H51A 108.4 . . ?
C50 C51 H51B 108.4 . . ?
C52 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C53 C52 C51 115.7(4) . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52B 108.4 . . ?
C51 C52 H52B 108.4 . . ?
H52A C52 H52B 107.4 . . ?
C52 C53 C54 114.8(4) . . ?
C52 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C52 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 C55 115.9(4) . . ?
C53 C54 H54A 108.3 . . ?
C55 C54 H54A 108.3 . . ?
C53 C54 H54B 108.3 . . ?
C55 C54 H54B 108.3 . . ?
H54A C54 H54B 107.4 . . ?
C56 C55 C54 115.0(4) . . ?
C56 C55 H55A 108.5 . . ?
C54 C55 H55A 108.5 . . ?
C56 C55 H55B 108.5 . . ?
C54 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C57 C56 C55 116.2(5) . . ?
C57 C56 H56A 108.2 . . ?
C55 C56 H56A 108.2 . . ?
C57 C56 H56B 108.2 . . ?
C55 C56 H56B 108.2 . . ?
H56A C56 H56B 107.4 . . ?
N2 C57 C56 111.9(4) . . ?
N2 C57 H57A 109.2 . . ?
C56 C57 H57A 109.2 . . ?
N2 C57 H57B 109.2 . . ?
C56 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
N2 C58 C59 122.1(5) . . ?
N2 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C64 C59 C60 117.4(4) . . ?
C64 C59 C58 121.6(5) . . ?
C60 C59 C58 121.1(5) . . ?
O12 C60 C61 119.7(4) . . ?
O12 C60 C59 120.4(4) . . ?
C61 C60 C59 119.9(5) . . ?
C62 C61 C60 121.4(5) . . ?
C62 C61 H61 119.3 . . ?
C60 C61 H61 119.3 . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 Cl1 118.9(5) . . ?
C62 C63 Cl1 120.4(4) . . ?
C63 C64 C59 121.3(5) . . ?
C63 C64 H64 119.4 . . ?
C59 C64 H64 119.4 . . ?
C49 N1 C50 124.9(4) . . ?
C49 N1 H1 117.5 . . ?
C50 N1 H1 117.5 . . ?
C58 N2 C57 118.3(5) . . ?
C7 O1 C8 118.2(4) . . ?
C4 O2 C9 119.6(4) . . ?
C16 O3 C17 119.0(4) . . ?
C13 O4 C18 118.1(4) . . ?
C25 O5 C26 117.8(5) . . ?
C22 O6 C27 119.0(4) . . ?
C34 O7 C35 118.8(5) . . ?
C31 O8 C36 117.5(5) . . ?
C43 O9 C44 118.7(4) . . ?
C40 O10 C48 118.4(4) . . ?
C60 O12 H12A 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O12 H12A N2 0.82 1.85 2.585(5) 148.4 .

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.050




