# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound17
_audit_block_doi                 10.5517/ccdc.csd.cc2gxcpg
_database_code_depnum_ccdc_archive 'CCDC 2291386'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.jmedchem.2c01579 2022
loop_
_audit_author_name
_audit_author_address
'Rodger Henry'
;Abbvie
United States of America
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35.50 H40 Cl N O6'
_chemical_formula_weight         612.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   7.6256(6)
_cell_length_b                   28.525(2)
_cell_length_c                   14.6246(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.751(4)
_cell_angle_gamma                90
_cell_volume                     3102.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9722
_cell_measurement_theta_min      3.98
_cell_measurement_theta_max      65.0595

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1300
_exptl_transmission_factor_min   0.5668
_exptl_transmission_factor_max   0.7526
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.477
_shelx_estimated_absorpt_T_min   0.590
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  CPAD
_diffrn_measurement_method       'omega-phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73585
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         65.334
_diffrn_reflns_theta_full        65.334
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10585
_reflns_number_gt                9942
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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       
'Apex3 v2019.11-0 (Bruker Nano, 2019-2020, Bruker Nonius 2003-2004, Bruker AXS 2005-2018)'
_computing_cell_refinement       
'Apex3 v2019.11-0 (Bruker Nano, 2019-2020, Bruker Nonius 2003-2004, Bruker AXS 2005-2018)'
_computing_data_reduction        
'Apex3 v2019.11-0 (Bruker Nano, 2019-2020, Bruker Nonius 2003-2004, Bruker AXS 2005-2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows v2.01'
_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)+(0.0443P)²+1.5477P] 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_abs_structure_details 
;
 Flack x determined using 4474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10585
_refine_ls_number_parameters     818
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.0027(4) 0.91375(9) 0.6905(2) 0.0325(6) Uani 1 1 d . . . . .
O2 O 0.2887(3) 0.62713(9) 0.86041(17) 0.0216(5) Uani 1 1 d . . . . .
O3 O 0.4890(3) 0.62150(9) 0.76869(17) 0.0228(5) Uani 1 1 d . . . . .
O4 O -0.3313(4) 0.69149(10) 0.6808(2) 0.0287(6) Uani 1 1 d . . . . .
H4O H -0.371(7) 0.677(2) 0.706(4) 0.034(16) Uiso 1 1 d . . . . .
O5 O 0.1142(4) 0.52312(10) 0.7485(2) 0.0334(7) Uani 1 1 d . . . . .
O6 O 0.0410(4) 0.50222(10) 0.9154(2) 0.0319(6) Uani 1 1 d . . . . .
H6O H -0.068(10) 0.497(2) 0.893(5) 0.07(2) Uiso 1 1 d . . . . .
N1 N 0.9974(12) 0.92765(18) 0.9377(4) 0.089(2) Uani 1 1 d D . . . .
H1NA H 1.126(7) 0.9422(16) 0.939(6) 0.133 Uiso 1 1 d D U . . .
H1NB H 0.936(10) 0.9330(18) 0.993(5) 0.133 Uiso 1 1 d D U . . .
C1 C -0.0498(5) 0.87374(13) 0.6685(3) 0.0272(8) Uani 1 1 d . . . . .
C2 C -0.1845(5) 0.85061(14) 0.7110(3) 0.0279(8) Uani 1 1 d . . . . .
H2 H -0.233499 0.867078 0.755971 0.033 Uiso 1 1 calc R U . . .
C3 C -0.2392(5) 0.80698(14) 0.6876(3) 0.0279(8) Uani 1 1 d . . . . .
H3 H -0.327611 0.793935 0.716838 0.033 Uiso 1 1 calc R U . . .
C4 C -0.1713(5) 0.77696(13) 0.6185(3) 0.0243(8) Uani 1 1 d . . . . .
C5 C -0.0615(5) 0.73440(12) 0.6727(3) 0.0202(7) Uani 1 1 d . . . . .
H5 H 0.043097 0.749145 0.716652 0.024 Uiso 1 1 calc R U . . .
C6 C -0.1626(5) 0.70701(13) 0.7363(3) 0.0225(8) Uani 1 1 d . . . . .
H6 H -0.188326 0.729292 0.784537 0.027 Uiso 1 1 calc R U . . .
C7 C -0.0487(5) 0.66672(13) 0.7882(3) 0.0226(8) Uani 1 1 d . . . . .
H7A H 0.049170 0.680095 0.837207 0.027 Uiso 1 1 calc R U . . .
H7B H -0.125076 0.647308 0.819917 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0340(5) 0.63521(12) 0.7242(3) 0.0210(8) Uani 1 1 d . . . . .
C9 C 0.1913(5) 0.60334(12) 0.7786(3) 0.0213(8) Uani 1 1 d . . . . .
C10 C 0.4754(5) 0.62016(13) 0.8637(2) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.515461 0.588992 0.892021 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3281(5) 0.60055(12) 0.7127(3) 0.0218(8) Uani 1 1 d . . . . .
H11 H 0.348400 0.567635 0.693884 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2555(5) 0.63187(13) 0.6287(3) 0.0239(8) Uani 1 1 d . . . . .
H12A H 0.182599 0.613798 0.576027 0.029 Uiso 1 1 calc R U . . .
H12B H 0.353960 0.648039 0.607172 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1390(5) 0.66678(12) 0.6693(3) 0.0215(8) Uani 1 1 d . . . . .
H13 H 0.224824 0.685085 0.717852 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0229(5) 0.70318(13) 0.6074(2) 0.0205(7) Uani 1 1 d . . . . .
H14 H -0.073973 0.687195 0.560564 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1416(5) 0.73220(13) 0.5567(3) 0.0240(8) Uani 1 1 d . . . . .
H15A H 0.249663 0.742804 0.602840 0.029 Uiso 1 1 calc R U . . .
H15B H 0.182051 0.712114 0.510161 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0433(5) 0.77500(13) 0.5068(3) 0.0261(8) Uani 1 1 d . . . . .
H16A H 0.128845 0.794756 0.481893 0.031 Uiso 1 1 calc R U . . .
H16B H -0.052598 0.764638 0.453403 0.031 Uiso 1 1 calc R U . . .
C17 C -0.0378(5) 0.80314(13) 0.5742(3) 0.0234(8) Uani 1 1 d . . . . .
C18 C 0.0156(5) 0.84689(13) 0.5977(3) 0.0262(8) Uani 1 1 d . . . . .
H18 H 0.099646 0.861180 0.567139 0.031 Uiso 1 1 calc R U . . .
C19 C -0.3352(6) 0.76254(14) 0.5406(3) 0.0315(9) Uani 1 1 d . . . . .
H19A H -0.429093 0.749476 0.569318 0.047 Uiso 1 1 calc R U . . .
H19B H -0.297991 0.738891 0.500129 0.047 Uiso 1 1 calc R U . . .
H19C H -0.382072 0.790120 0.503187 0.047 Uiso 1 1 calc R U . . .
C20 C -0.1092(5) 0.60506(14) 0.6599(3) 0.0263(8) Uani 1 1 d . . . . .
H20A H -0.188078 0.625245 0.614345 0.039 Uiso 1 1 calc R U . . .
H20B H -0.180748 0.588493 0.697784 0.039 Uiso 1 1 calc R U . . .
H20C H -0.050238 0.582203 0.626673 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1290(5) 0.55505(13) 0.8041(3) 0.0244(8) Uani 1 1 d . . . . .
C22 C 0.0831(6) 0.54888(14) 0.8989(3) 0.0296(9) Uani 1 1 d . . . . .
H22A H 0.186605 0.559066 0.948475 0.036 Uiso 1 1 calc R U . . .
H22B H -0.020586 0.569130 0.902429 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5852(5) 0.65863(13) 0.9178(3) 0.0243(8) Uani 1 1 d . . . . .
C24 C 0.5342(5) 0.70525(14) 0.9008(3) 0.0261(8) Uani 1 1 d . . . . .
H24 H 0.426476 0.712402 0.856384 0.031 Uiso 1 1 calc R U . . .
C25 C 0.6380(5) 0.74135(14) 0.9477(3) 0.0284(9) Uani 1 1 d . . . . .
H25 H 0.600868 0.772956 0.935448 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7978(6) 0.73143(16) 1.0131(3) 0.0315(9) Uani 1 1 d . . . . .
C27 C 0.8485(6) 0.68516(16) 1.0296(3) 0.0325(9) Uani 1 1 d . . . . .
H27 H 0.956495 0.677979 1.073771 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7437(5) 0.64887(15) 0.9826(3) 0.0281(8) Uani 1 1 d . . . . .
H28 H 0.780764 0.617266 0.994978 0.034 Uiso 1 1 calc R U . . .
C29 C 0.9093(6) 0.77162(17) 1.0640(3) 0.0375(10) Uani 1 1 d . . . . .
H29A H 0.831282 0.791519 1.093803 0.045 Uiso 1 1 calc R U . . .
H29B H 1.005037 0.758540 1.114577 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9951(5) 0.80191(15) 1.0013(3) 0.0302(9) Uani 1 1 d . . . . .
C31 C 0.9633(8) 0.84970(18) 0.9968(3) 0.0466(12) Uani 1 1 d . . . . .
H31 H 0.881760 0.862566 1.030678 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0459(9) 0.87920(17) 0.9448(4) 0.0547(15) Uani 1 1 d D . . . .
C33 C 1.1693(7) 0.8597(2) 0.8971(4) 0.0526(14) Uani 1 1 d . . . . .
H33 H 1.233098 0.879528 0.863482 0.063 Uiso 1 1 calc R U . . .
C34 C 1.1984(6) 0.81186(19) 0.8989(3) 0.0428(11) Uani 1 1 d . . . . .
H34 H 1.278285 0.798806 0.864254 0.051 Uiso 1 1 calc R U . . .
C35 C 1.1123(6) 0.78289(15) 0.9505(3) 0.0331(9) Uani 1 1 d . . . . .
H35 H 1.133019 0.750036 0.951443 0.040 Uiso 1 1 calc R U . . .
O7 O 0.6750(4) 0.48964(11) 0.8388(2) 0.0374(7) Uani 1 1 d . . . . .
O8 O 0.4894(3) 0.58658(8) 0.21469(18) 0.0223(5) Uani 1 1 d . . . . .
O9 O 0.1898(3) 0.59154(9) 0.16529(19) 0.0252(6) Uani 1 1 d . . . . .
O10 O 0.7392(4) 0.43559(10) 0.4092(2) 0.0310(6) Uani 1 1 d . . . . .
H10O H 0.798(12) 0.435(3) 0.367(6) 0.10(3) Uiso 1 1 d . . . . .
O11 O 0.4328(4) 0.50764(12) 0.0352(2) 0.0405(8) Uani 1 1 d . . . . .
O12 O 0.7692(5) 0.52874(14) 0.0288(2) 0.0471(9) Uani 1 1 d . . . . .
H12O H 0.686(9) 0.517(2) -0.013(5) 0.057(17) Uiso 1 1 d . . . . .
N2 N 0.6574(7) 0.92575(16) 0.0876(3) 0.0538(12) Uani 1 1 d D . . . .
H2NA H 0.528(5) 0.9309(17) 0.056(3) 0.045(14) Uiso 1 1 d D . . . .
H2NB H 0.764(6) 0.9474(17) 0.104(3) 0.062(18) Uiso 1 1 d D . . . .
C36 C 0.6375(6) 0.47589(14) 0.7561(3) 0.0295(9) Uani 1 1 d . . . . .
C37 C 0.7770(5) 0.46103(15) 0.7085(3) 0.0311(9) Uani 1 1 d . . . . .
H37 H 0.898555 0.460261 0.742347 0.037 Uiso 1 1 calc R U . . .
C38 C 0.7379(5) 0.44853(13) 0.6188(3) 0.0281(9) Uani 1 1 d . . . . .
H38 H 0.834536 0.439238 0.591423 0.034 Uiso 1 1 calc R U . . .
C39 C 0.5523(5) 0.44805(13) 0.5576(3) 0.0233(8) Uani 1 1 d . . . . .
C40 C 0.5404(5) 0.48433(13) 0.4753(3) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.548179 0.515749 0.506260 0.026 Uiso 1 1 calc R U . . .
C41 C 0.7004(5) 0.48301(13) 0.4273(3) 0.0252(8) Uani 1 1 d . . . . .
H41 H 0.807199 0.495826 0.472793 0.030 Uiso 1 1 calc R U . . .
C42 C 0.6723(5) 0.51324(13) 0.3383(3) 0.0233(8) Uani 1 1 d . . . . .
H42A H 0.682205 0.546734 0.356443 0.028 Uiso 1 1 calc R U . . .
H42B H 0.768748 0.506251 0.304787 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4904(5) 0.50486(12) 0.2722(3) 0.0222(8) Uani 1 1 d . . . . .
C44 C 0.4365(5) 0.53921(12) 0.1881(3) 0.0214(8) Uani 1 1 d . . . . .
C45 C 0.3507(5) 0.61388(13) 0.1564(3) 0.0231(8) Uani 1 1 d . . . . .
H45 H 0.362886 0.611964 0.089834 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2268(5) 0.54178(12) 0.1674(3) 0.0221(8) Uani 1 1 d . . . . .
H46 H 0.170322 0.526206 0.106843 0.027 Uiso 1 1 calc R U . . .
C47 C 0.1697(5) 0.51876(13) 0.2508(3) 0.0229(8) Uani 1 1 d . . . . .
H47A H 0.120551 0.486992 0.234307 0.027 Uiso 1 1 calc R U . . .
H47B H 0.077917 0.537908 0.271980 0.027 Uiso 1 1 calc R U . . .
C48 C 0.3450(5) 0.51643(12) 0.3270(3) 0.0208(7) Uani 1 1 d . . . . .
H48 H 0.369952 0.548735 0.353168 0.025 Uiso 1 1 calc R U . . .
C49 C 0.3514(5) 0.48310(13) 0.4098(3) 0.0227(8) Uani 1 1 d . . . . .
H49 H 0.326314 0.450505 0.385243 0.027 Uiso 1 1 calc R U . . .
C50 C 0.2114(5) 0.49639(13) 0.4662(3) 0.0255(8) Uani 1 1 d . . . . .
H50A H 0.089675 0.493750 0.425365 0.031 Uiso 1 1 calc R U . . .
H50B H 0.229946 0.529453 0.486652 0.031 Uiso 1 1 calc R U . . .
C51 C 0.2228(5) 0.46498(14) 0.5529(3) 0.0259(8) Uani 1 1 d . . . . .
H51A H 0.142705 0.477564 0.591876 0.031 Uiso 1 1 calc R U . . .
H51B H 0.181305 0.432981 0.532601 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4121(5) 0.46283(13) 0.6101(3) 0.0242(8) Uani 1 1 d . . . . .
C53 C 0.4531(5) 0.47427(13) 0.7014(3) 0.0256(8) Uani 1 1 d . . . . .
H53 H 0.358192 0.481584 0.731560 0.031 Uiso 1 1 calc R U . . .
C54 C 0.5126(6) 0.39641(13) 0.5251(3) 0.0296(9) Uani 1 1 d . . . . .
H54A H 0.503506 0.376956 0.579112 0.044 Uiso 1 1 calc R U . . .
H54B H 0.610276 0.384719 0.497609 0.044 Uiso 1 1 calc R U . . .
H54C H 0.399010 0.395058 0.478184 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4719(5) 0.45474(13) 0.2309(3) 0.0268(8) Uani 1 1 d . . . . .
H55A H 0.478625 0.431902 0.281584 0.040 Uiso 1 1 calc R U . . .
H55B H 0.569364 0.448867 0.198486 0.040 Uiso 1 1 calc R U . . .
H55C H 0.355853 0.451696 0.186304 0.040 Uiso 1 1 calc R U . . .
C56 C 0.5174(5) 0.52667(13) 0.1042(3) 0.0249(8) Uani 1 1 d . . . . .
C57 C 0.7081(6) 0.5399(2) 0.1089(3) 0.0431(12) Uani 1 1 d . . . . .
H57A H 0.721300 0.574149 0.119739 0.052 Uiso 1 1 calc R U . . .
H57B H 0.785335 0.523979 0.163250 0.052 Uiso 1 1 calc R U . . .
C58 C 0.3577(5) 0.66405(13) 0.1865(3) 0.0223(8) Uani 1 1 d . . . . .
C59 C 0.3938(5) 0.69815(13) 0.1254(3) 0.0263(8) Uani 1 1 d . . . . .
H59 H 0.416266 0.689206 0.066490 0.032 Uiso 1 1 calc R U . . .
C60 C 0.3971(5) 0.74517(13) 0.1498(3) 0.0271(8) Uani 1 1 d . . . . .
H60 H 0.423049 0.768138 0.107647 0.033 Uiso 1 1 calc R U . . .
C61 C 0.3633(5) 0.75895(13) 0.2347(3) 0.0246(8) Uani 1 1 d . . . . .
C62 C 0.3288(5) 0.72473(14) 0.2963(3) 0.0290(9) Uani 1 1 d . . . . .
H62 H 0.305756 0.733770 0.355039 0.035 Uiso 1 1 calc R U . . .
C63 C 0.3278(5) 0.67762(14) 0.2729(3) 0.0273(8) Uani 1 1 d . . . . .
H63 H 0.306690 0.654581 0.316155 0.033 Uiso 1 1 calc R U . . .
C64 C 0.3576(6) 0.81090(14) 0.2576(3) 0.0321(9) Uani 1 1 d . . . . .
H64A H 0.249164 0.825074 0.217226 0.039 Uiso 1 1 calc R U . . .
H64B H 0.347889 0.814509 0.323604 0.039 Uiso 1 1 calc R U . . .
C65 C 0.5230(5) 0.83698(12) 0.2432(3) 0.0250(8) Uani 1 1 d . . . . .
C66 C 0.5114(6) 0.86944(14) 0.1720(3) 0.0322(9) Uani 1 1 d . . . . .
H66 H 0.398336 0.875835 0.131546 0.039 Uiso 1 1 calc R U . . .
C67 C 0.6672(7) 0.89325(14) 0.1590(3) 0.0373(10) Uani 1 1 d D . . . .
C68 C 0.8304(6) 0.88234(15) 0.2170(3) 0.0376(10) Uani 1 1 d . . . . .
H68 H 0.936323 0.897504 0.208111 0.045 Uiso 1 1 calc R U . . .
C69 C 0.8422(6) 0.84971(17) 0.2878(3) 0.0376(10) Uani 1 1 d . . . . .
H69 H 0.955607 0.842664 0.327410 0.045 Uiso 1 1 calc R U . . .
C70 C 0.6893(6) 0.82730(15) 0.3010(3) 0.0318(9) Uani 1 1 d . . . . .
H70 H 0.697994 0.805040 0.350094 0.038 Uiso 1 1 calc R U . . .
Cl1 Cl 0.84226(15) 0.70872(4) 0.28362(8) 0.0435(3) Uani 1 1 d . . . . .
Cl2 Cl 0.97184(17) 0.62351(4) 0.38886(8) 0.0456(3) Uani 1 1 d . . . . .
C71 C 0.8734(6) 0.64758(16) 0.2775(3) 0.0366(10) Uani 1 1 d . . . . .
H71A H 0.951748 0.640915 0.233392 0.044 Uiso 1 1 calc R U . . .
H71B H 0.755720 0.632378 0.252924 0.044 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.229(5) . ?
O2 C10 1.428(4) . ?
O2 C9 1.433(5) . ?
O3 C10 1.416(4) . ?
O3 C11 1.445(5) . ?
O4 C6 1.431(5) . ?
O4 H4O 0.68(6) . ?
O5 C21 1.209(5) . ?
O6 C22 1.402(5) . ?
O6 H6O 0.84(8) . ?
N1 C32 1.428(7) . ?
N1 H1NA 1.06(4) . ?
N1 H1NB 1.03(4) . ?
C1 C18 1.461(6) . ?
C1 C2 1.469(6) . ?
C2 C3 1.333(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.501(6) . ?
C3 H3 0.9500 . ?
C4 C17 1.518(5) . ?
C4 C19 1.549(6) . ?
C4 C5 1.584(5) . ?
C5 C14 1.546(5) . ?
C5 C6 1.546(5) . ?
C5 H5 1.0000 . ?
C6 C7 1.536(5) . ?
C6 H6 1.0000 . ?
C7 C8 1.531(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C20 1.537(5) . ?
C8 C13 1.543(5) . ?
C8 C9 1.574(5) . ?
C9 C21 1.530(5) . ?
C9 C11 1.570(5) . ?
C10 C23 1.496(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.521(5) . ?
C11 H11 1.0000 . ?
C12 C13 1.538(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.533(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.531(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.506(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.334(6) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.514(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.390(6) . ?
C23 C24 1.392(6) . ?
C24 C25 1.385(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.402(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 C29 1.521(6) . ?
C27 C28 1.393(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.510(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.384(7) . ?
C30 C35 1.392(6) . ?
C31 C32 1.377(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(9) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O7 C36 1.243(5) . ?
O8 C45 1.433(4) . ?
O8 C44 1.439(4) . ?
O9 C45 1.414(5) . ?
O9 C46 1.446(4) . ?
O10 C41 1.422(5) . ?
O10 H10O 0.84(9) . ?
O11 C56 1.200(5) . ?
O12 C57 1.390(6) . ?
O12 H12O 0.85(7) . ?
N2 C67 1.386(6) . ?
N2 H2NA 1.00(4) . ?
N2 H2NB 1.01(4) . ?
C36 C53 1.456(6) . ?
C36 C37 1.457(6) . ?
C37 C38 1.329(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.498(6) . ?
C38 H38 0.9500 . ?
C39 C52 1.507(5) . ?
C39 C54 1.557(5) . ?
C39 C40 1.575(5) . ?
C40 C41 1.537(5) . ?
C40 C49 1.545(5) . ?
C40 H40 1.0000 . ?
C41 C42 1.537(5) . ?
C41 H41 1.0000 . ?
C42 C43 1.524(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.540(5) . ?
C43 C55 1.547(5) . ?
C43 C44 1.556(5) . ?
C44 C56 1.532(5) . ?
C44 C46 1.562(5) . ?
C45 C58 1.495(5) . ?
C45 H45 1.0000 . ?
C46 C47 1.530(5) . ?
C46 H46 1.0000 . ?
C47 C48 1.541(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.532(5) . ?
C48 H48 1.0000 . ?
C49 C50 1.534(5) . ?
C49 H49 1.0000 . ?
C50 C51 1.539(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.501(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.343(6) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.490(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C63 1.388(6) . ?
C58 C59 1.388(5) . ?
C59 C60 1.387(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.391(6) . ?
C61 C64 1.522(5) . ?
C62 C63 1.386(6) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C65 1.518(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.381(6) . ?
C65 C70 1.388(6) . ?
C66 C67 1.417(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.378(7) . ?
C68 C69 1.380(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
Cl1 C71 1.765(5) . ?
Cl2 C71 1.774(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O2 C9 106.9(3) . . ?
C10 O3 C11 107.9(3) . . ?
C6 O4 H4O 109(5) . . ?
C22 O6 H6O 110(5) . . ?
C32 N1 H1NA 99(3) . . ?
C32 N1 H1NB 104(3) . . ?
H1NA N1 H1NB 120(5) . . ?
O1 C1 C18 122.0(4) . . ?
O1 C1 C2 121.6(4) . . ?
C18 C1 C2 116.4(3) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 124.7(4) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C3 C4 C17 111.7(3) . . ?
C3 C4 C19 107.7(3) . . ?
C17 C4 C19 108.9(3) . . ?
C3 C4 C5 108.9(3) . . ?
C17 C4 C5 105.1(3) . . ?
C19 C4 C5 114.6(3) . . ?
C14 C5 C6 114.3(3) . . ?
C14 C5 C4 112.3(3) . . ?
C6 C5 C4 114.2(3) . . ?
C14 C5 H5 104.9 . . ?
C6 C5 H5 104.9 . . ?
C4 C5 H5 104.9 . . ?
O4 C6 C7 112.8(3) . . ?
O4 C6 C5 108.7(3) . . ?
C7 C6 C5 111.9(3) . . ?
O4 C6 H6 107.8 . . ?
C7 C6 H6 107.8 . . ?
C5 C6 H6 107.8 . . ?
C8 C7 C6 113.7(3) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C20 111.7(3) . . ?
C7 C8 C13 107.9(3) . . ?
C20 C8 C13 112.9(3) . . ?
C7 C8 C9 113.6(3) . . ?
C20 C8 C9 110.2(3) . . ?
C13 C8 C9 100.1(3) . . ?
O2 C9 C21 110.7(3) . . ?
O2 C9 C11 104.2(3) . . ?
C21 C9 C11 112.8(3) . . ?
O2 C9 C8 110.2(3) . . ?
C21 C9 C8 113.6(3) . . ?
C11 C9 C8 104.8(3) . . ?
O3 C10 O2 104.6(3) . . ?
O3 C10 C23 110.2(3) . . ?
O2 C10 C23 110.7(3) . . ?
O3 C10 H10 110.4 . . ?
O2 C10 H10 110.4 . . ?
C23 C10 H10 110.4 . . ?
O3 C11 C12 109.1(3) . . ?
O3 C11 C9 103.1(3) . . ?
C12 C11 C9 107.0(3) . . ?
O3 C11 H11 112.4 . . ?
C12 C11 H11 112.4 . . ?
C9 C11 H11 112.4 . . ?
C11 C12 C13 102.0(3) . . ?
C11 C12 H12A 111.4 . . ?
C13 C12 H12A 111.4 . . ?
C11 C12 H12B 111.4 . . ?
C13 C12 H12B 111.4 . . ?
H12A C12 H12B 109.2 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 C8 113.9(3) . . ?
C12 C13 C8 103.5(3) . . ?
C14 C13 H13 105.6 . . ?
C12 C13 H13 105.6 . . ?
C8 C13 H13 105.6 . . ?
C13 C14 C15 109.1(3) . . ?
C13 C14 C5 107.0(3) . . ?
C15 C14 C5 111.0(3) . . ?
C13 C14 H14 109.9 . . ?
C15 C14 H14 109.9 . . ?
C5 C14 H14 109.9 . . ?
C16 C15 C14 112.5(3) . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 110.0(3) . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 C4 123.1(3) . . ?
C16 C17 C4 115.4(3) . . ?
C17 C18 C1 122.7(4) . . ?
C17 C18 H18 118.7 . . ?
C1 C18 H18 118.7 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 C22 121.4(3) . . ?
O5 C21 C9 120.2(3) . . ?
C22 C21 C9 118.4(3) . . ?
O6 C22 C21 112.1(3) . . ?
O6 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
O6 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 118.7(4) . . ?
C28 C23 C10 121.0(3) . . ?
C24 C23 C10 120.3(3) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 118.7(4) . . ?
C27 C26 C29 122.0(4) . . ?
C25 C26 C29 119.3(4) . . ?
C26 C27 C28 121.1(4) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C23 C28 C27 120.4(4) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C26 113.8(3) . . ?
C30 C29 H29A 108.8 . . ?
C26 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C26 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C35 119.0(4) . . ?
C31 C30 C29 119.8(4) . . ?
C35 C30 C29 121.1(4) . . ?
C32 C31 C30 122.1(5) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C33 118.1(5) . . ?
C31 C32 N1 119.2(6) . . ?
C33 C32 N1 122.6(5) . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C30 119.9(4) . . ?
C34 C35 H35 120.1 . . ?
C30 C35 H35 120.1 . . ?
C45 O8 C44 102.9(3) . . ?
C45 O9 C46 106.0(3) . . ?
C41 O10 H10O 109(6) . . ?
C57 O12 H12O 112(4) . . ?
C67 N2 H2NA 109(2) . . ?
C67 N2 H2NB 109(3) . . ?
H2NA N2 H2NB 133(4) . . ?
O7 C36 C53 122.1(4) . . ?
O7 C36 C37 121.4(4) . . ?
C53 C36 C37 116.6(4) . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 124.6(4) . . ?
C37 C38 H38 117.7 . . ?
C39 C38 H38 117.7 . . ?
C38 C39 C52 112.1(3) . . ?
C38 C39 C54 106.6(3) . . ?
C52 C39 C54 108.0(3) . . ?
C38 C39 C40 109.7(3) . . ?
C52 C39 C40 106.1(3) . . ?
C54 C39 C40 114.4(3) . . ?
C41 C40 C49 116.3(3) . . ?
C41 C40 C39 114.6(3) . . ?
C49 C40 C39 110.3(3) . . ?
C41 C40 H40 104.8 . . ?
C49 C40 H40 104.8 . . ?
C39 C40 H40 104.8 . . ?
O10 C41 C42 111.8(3) . . ?
O10 C41 C40 109.1(3) . . ?
C42 C41 C40 113.4(3) . . ?
O10 C41 H41 107.4 . . ?
C42 C41 H41 107.4 . . ?
C40 C41 H41 107.4 . . ?
C43 C42 C41 112.7(3) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 C48 107.2(3) . . ?
C42 C43 C55 112.6(3) . . ?
C48 C43 C55 112.8(3) . . ?
C42 C43 C44 116.6(3) . . ?
C48 C43 C44 100.4(3) . . ?
C55 C43 C44 106.7(3) . . ?
O8 C44 C56 107.3(3) . . ?
O8 C44 C43 111.6(3) . . ?
C56 C44 C43 113.8(3) . . ?
O8 C44 C46 102.8(3) . . ?
C56 C44 C46 115.6(3) . . ?
C43 C44 C46 105.3(3) . . ?
O9 C45 O8 104.0(3) . . ?
O9 C45 C58 112.4(3) . . ?
O8 C45 C58 111.8(3) . . ?
O9 C45 H45 109.5 . . ?
O8 C45 H45 109.5 . . ?
C58 C45 H45 109.5 . . ?
O9 C46 C47 110.5(3) . . ?
O9 C46 C44 103.7(3) . . ?
C47 C46 C44 106.6(3) . . ?
O9 C46 H46 111.9 . . ?
C47 C46 H46 111.9 . . ?
C44 C46 H46 111.9 . . ?
C46 C47 C48 103.9(3) . . ?
C46 C47 H47A 111.0 . . ?
C48 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C48 C47 H47B 111.0 . . ?
H47A C47 H47B 109.0 . . ?
C49 C48 C43 112.2(3) . . ?
C49 C48 C47 118.0(3) . . ?
C43 C48 C47 104.1(3) . . ?
C49 C48 H48 107.4 . . ?
C43 C48 H48 107.4 . . ?
C47 C48 H48 107.4 . . ?
C48 C49 C50 111.6(3) . . ?
C48 C49 C40 109.8(3) . . ?
C50 C49 C40 109.0(3) . . ?
C48 C49 H49 108.8 . . ?
C50 C49 H49 108.8 . . ?
C40 C49 H49 108.8 . . ?
C49 C50 C51 112.3(3) . . ?
C49 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
C49 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C52 C51 C50 110.8(3) . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 121.9(4) . . ?
C53 C52 C39 122.6(4) . . ?
C51 C52 C39 115.5(3) . . ?
C52 C53 C36 122.5(4) . . ?
C52 C53 H53 118.7 . . ?
C36 C53 H53 118.7 . . ?
C39 C54 H54A 109.5 . . ?
C39 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C39 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C43 C55 H55A 109.5 . . ?
C43 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C43 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 C57 119.4(4) . . ?
O11 C56 C44 122.8(4) . . ?
C57 C56 C44 117.7(3) . . ?
O12 C57 C56 114.1(4) . . ?
O12 C57 H57A 108.7 . . ?
C56 C57 H57A 108.7 . . ?
O12 C57 H57B 108.7 . . ?
C56 C57 H57B 108.7 . . ?
H57A C57 H57B 107.6 . . ?
C63 C58 C59 119.1(3) . . ?
C63 C58 C45 122.2(3) . . ?
C59 C58 C45 118.7(3) . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 118.8(3) . . ?
C60 C61 C64 119.7(4) . . ?
C62 C61 C64 121.5(4) . . ?
C63 C62 C61 120.8(4) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C62 C63 C58 120.1(4) . . ?
C62 C63 H63 119.9 . . ?
C58 C63 H63 119.9 . . ?
C65 C64 C61 112.5(3) . . ?
C65 C64 H64A 109.1 . . ?
C61 C64 H64A 109.1 . . ?
C65 C64 H64B 109.1 . . ?
C61 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C70 119.3(4) . . ?
C66 C65 C64 121.1(4) . . ?
C70 C65 C64 119.6(4) . . ?
C65 C66 C67 120.5(4) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 N2 120.4(4) . . ?
C68 C67 C66 118.6(4) . . ?
N2 C67 C66 121.0(5) . . ?
C67 C68 C69 120.9(4) . . ?
C67 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C65 120.6(4) . . ?
C69 C70 H70 119.7 . . ?
C65 C70 H70 119.7 . . ?
Cl1 C71 Cl2 111.7(2) . . ?
Cl1 C71 H71A 109.3 . . ?
Cl2 C71 H71A 109.3 . . ?
Cl1 C71 H71B 109.3 . . ?
Cl2 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.2(4) . . . . ?
C18 C1 C2 C3 1.8(6) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C17 -2.7(6) . . . . ?
C2 C3 C4 C19 -122.4(4) . . . . ?
C2 C3 C4 C5 112.9(4) . . . . ?
C3 C4 C5 C14 -176.7(3) . . . . ?
C17 C4 C5 C14 -56.9(4) . . . . ?
C19 C4 C5 C14 62.7(4) . . . . ?
C3 C4 C5 C6 51.1(4) . . . . ?
C17 C4 C5 C6 170.9(3) . . . . ?
C19 C4 C5 C6 -69.5(4) . . . . ?
C14 C5 C6 O4 -75.5(4) . . . . ?
C4 C5 C6 O4 55.7(4) . . . . ?
C14 C5 C6 C7 49.7(4) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
O4 C6 C7 C8 73.1(4) . . . . ?
C5 C6 C7 C8 -49.7(4) . . . . ?
C6 C7 C8 C20 -70.8(4) . . . . ?
C6 C7 C8 C13 53.8(4) . . . . ?
C6 C7 C8 C9 163.8(3) . . . . ?
C10 O2 C9 C21 98.0(3) . . . . ?
C10 O2 C9 C11 -23.6(3) . . . . ?
C10 O2 C9 C8 -135.5(3) . . . . ?
C7 C8 C9 O2 -33.1(4) . . . . ?
C20 C8 C9 O2 -159.3(3) . . . . ?
C13 C8 C9 O2 81.6(3) . . . . ?
C7 C8 C9 C21 91.8(4) . . . . ?
C20 C8 C9 C21 -34.4(4) . . . . ?
C13 C8 C9 C21 -153.5(3) . . . . ?
C7 C8 C9 C11 -144.6(3) . . . . ?
C20 C8 C9 C11 89.2(3) . . . . ?
C13 C8 C9 C11 -29.9(3) . . . . ?
C11 O3 C10 O2 -35.0(3) . . . . ?
C11 O3 C10 C23 -154.0(3) . . . . ?
C9 O2 C10 O3 36.6(3) . . . . ?
C9 O2 C10 C23 155.2(3) . . . . ?
C10 O3 C11 C12 133.1(3) . . . . ?
C10 O3 C11 C9 19.6(3) . . . . ?
O2 C9 C11 O3 2.5(3) . . . . ?
C21 C9 C11 O3 -117.6(3) . . . . ?
C8 C9 C11 O3 118.3(3) . . . . ?
O2 C9 C11 C12 -112.4(3) . . . . ?
C21 C9 C11 C12 127.4(3) . . . . ?
C8 C9 C11 C12 3.3(4) . . . . ?
O3 C11 C12 C13 -86.1(3) . . . . ?
C9 C11 C12 C13 24.9(4) . . . . ?
C11 C12 C13 C14 -174.4(3) . . . . ?
C11 C12 C13 C8 -45.0(3) . . . . ?
C7 C8 C13 C14 -60.8(4) . . . . ?
C20 C8 C13 C14 63.1(4) . . . . ?
C9 C8 C13 C14 -179.8(3) . . . . ?
C7 C8 C13 C12 165.4(3) . . . . ?
C20 C8 C13 C12 -70.7(4) . . . . ?
C9 C8 C13 C12 46.4(3) . . . . ?
C12 C13 C14 C15 -55.2(4) . . . . ?
C8 C13 C14 C15 -179.9(3) . . . . ?
C12 C13 C14 C5 -175.3(3) . . . . ?
C8 C13 C14 C5 59.9(4) . . . . ?
C6 C5 C14 C13 -53.3(4) . . . . ?
C4 C5 C14 C13 174.5(3) . . . . ?
C6 C5 C14 C15 -172.3(3) . . . . ?
C4 C5 C14 C15 55.6(4) . . . . ?
C13 C14 C15 C16 -169.9(3) . . . . ?
C5 C14 C15 C16 -52.2(4) . . . . ?
C14 C15 C16 C17 52.3(4) . . . . ?
C15 C16 C17 C18 116.3(4) . . . . ?
C15 C16 C17 C4 -58.9(4) . . . . ?
C3 C4 C17 C18 2.4(5) . . . . ?
C19 C4 C17 C18 121.3(4) . . . . ?
C5 C4 C17 C18 -115.5(4) . . . . ?
C3 C4 C17 C16 177.5(3) . . . . ?
C19 C4 C17 C16 -63.5(4) . . . . ?
C5 C4 C17 C16 59.7(4) . . . . ?
C16 C17 C18 C1 -174.9(4) . . . . ?
C4 C17 C18 C1 0.0(6) . . . . ?
O1 C1 C18 C17 178.8(4) . . . . ?
C2 C1 C18 C17 -2.2(6) . . . . ?
O2 C9 C21 O5 -149.2(3) . . . . ?
C11 C9 C21 O5 -32.9(5) . . . . ?
C8 C9 C21 O5 86.1(4) . . . . ?
O2 C9 C21 C22 32.1(4) . . . . ?
C11 C9 C21 C22 148.4(3) . . . . ?
C8 C9 C21 C22 -92.5(4) . . . . ?
O5 C21 C22 O6 5.7(6) . . . . ?
C9 C21 C22 O6 -175.7(3) . . . . ?
O3 C10 C23 C28 -108.6(4) . . . . ?
O2 C10 C23 C28 136.2(3) . . . . ?
O3 C10 C23 C24 68.5(4) . . . . ?
O2 C10 C23 C24 -46.7(4) . . . . ?
C28 C23 C24 C25 -0.3(6) . . . . ?
C10 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -0.1(6) . . . . ?
C24 C25 C26 C29 -179.8(4) . . . . ?
C25 C26 C27 C28 -0.1(6) . . . . ?
C29 C26 C27 C28 179.6(4) . . . . ?
C24 C23 C28 C27 0.2(5) . . . . ?
C10 C23 C28 C27 177.3(3) . . . . ?
C26 C27 C28 C23 0.0(6) . . . . ?
C27 C26 C29 C30 112.5(5) . . . . ?
C25 C26 C29 C30 -67.9(5) . . . . ?
C26 C29 C30 C31 124.1(5) . . . . ?
C26 C29 C30 C35 -58.6(6) . . . . ?
C35 C30 C31 C32 -1.0(7) . . . . ?
C29 C30 C31 C32 176.4(5) . . . . ?
C30 C31 C32 C33 -1.6(8) . . . . ?
C30 C31 C32 N1 175.5(5) . . . . ?
C31 C32 C33 C34 3.4(8) . . . . ?
N1 C32 C33 C34 -173.6(5) . . . . ?
C32 C33 C34 C35 -2.7(7) . . . . ?
C33 C34 C35 C30 0.0(7) . . . . ?
C31 C30 C35 C34 1.8(6) . . . . ?
C29 C30 C35 C34 -175.5(4) . . . . ?
O7 C36 C37 C38 -176.6(4) . . . . ?
C53 C36 C37 C38 2.7(6) . . . . ?
C36 C37 C38 C39 -0.2(6) . . . . ?
C37 C38 C39 C52 -0.9(5) . . . . ?
C37 C38 C39 C54 -118.8(4) . . . . ?
C37 C38 C39 C40 116.8(4) . . . . ?
C38 C39 C40 C41 44.7(4) . . . . ?
C52 C39 C40 C41 166.0(3) . . . . ?
C54 C39 C40 C41 -75.0(4) . . . . ?
C38 C39 C40 C49 178.2(3) . . . . ?
C52 C39 C40 C49 -60.5(4) . . . . ?
C54 C39 C40 C49 58.5(4) . . . . ?
C49 C40 C41 O10 -84.7(4) . . . . ?
C39 C40 C41 O10 45.9(4) . . . . ?
C49 C40 C41 C42 40.6(5) . . . . ?
C39 C40 C41 C42 171.3(3) . . . . ?
O10 C41 C42 C43 75.6(4) . . . . ?
C40 C41 C42 C43 -48.3(4) . . . . ?
C41 C42 C43 C48 59.1(4) . . . . ?
C41 C42 C43 C55 -65.5(4) . . . . ?
C41 C42 C43 C44 170.6(3) . . . . ?
C45 O8 C44 C56 87.5(3) . . . . ?
C45 O8 C44 C43 -147.2(3) . . . . ?
C45 O8 C44 C46 -34.9(3) . . . . ?
C42 C43 C44 O8 -39.1(4) . . . . ?
C48 C43 C44 O8 76.3(3) . . . . ?
C55 C43 C44 O8 -165.9(3) . . . . ?
C42 C43 C44 C56 82.5(4) . . . . ?
C48 C43 C44 C56 -162.1(3) . . . . ?
C55 C43 C44 C56 -44.4(4) . . . . ?
C42 C43 C44 C46 -150.0(3) . . . . ?
C48 C43 C44 C46 -34.6(3) . . . . ?
C55 C43 C44 C46 83.2(3) . . . . ?
C46 O9 C45 O8 -38.7(4) . . . . ?
C46 O9 C45 C58 -159.8(3) . . . . ?
C44 O8 C45 O9 46.6(3) . . . . ?
C44 O8 C45 C58 168.1(3) . . . . ?
C45 O9 C46 C47 129.7(3) . . . . ?
C45 O9 C46 C44 15.9(4) . . . . ?
O8 C44 C46 O9 12.0(4) . . . . ?
C56 C44 C46 O9 -104.6(3) . . . . ?
C43 C44 C46 O9 128.9(3) . . . . ?
O8 C44 C46 C47 -104.6(3) . . . . ?
C56 C44 C46 C47 138.8(3) . . . . ?
C43 C44 C46 C47 12.3(4) . . . . ?
O9 C46 C47 C48 -96.8(3) . . . . ?
C44 C46 C47 C48 15.2(4) . . . . ?
C42 C43 C48 C49 -64.5(4) . . . . ?
C55 C43 C48 C49 60.1(4) . . . . ?
C44 C43 C48 C49 173.3(3) . . . . ?
C42 C43 C48 C47 166.9(3) . . . . ?
C55 C43 C48 C47 -68.6(4) . . . . ?
C44 C43 C48 C47 44.6(3) . . . . ?
C46 C47 C48 C49 -162.7(3) . . . . ?
C46 C47 C48 C43 -37.7(3) . . . . ?
C43 C48 C49 C50 177.5(3) . . . . ?
C47 C48 C49 C50 -61.6(4) . . . . ?
C43 C48 C49 C40 56.5(4) . . . . ?
C47 C48 C49 C40 177.4(3) . . . . ?
C41 C40 C49 C48 -44.1(4) . . . . ?
C39 C40 C49 C48 -176.7(3) . . . . ?
C41 C40 C49 C50 -166.6(3) . . . . ?
C39 C40 C49 C50 60.8(4) . . . . ?
C48 C49 C50 C51 -176.8(3) . . . . ?
C40 C49 C50 C51 -55.4(4) . . . . ?
C49 C50 C51 C52 51.1(4) . . . . ?
C50 C51 C52 C53 124.4(4) . . . . ?
C50 C51 C52 C39 -54.3(4) . . . . ?
C38 C39 C52 C53 -0.8(5) . . . . ?
C54 C39 C52 C53 116.2(4) . . . . ?
C40 C39 C52 C53 -120.6(4) . . . . ?
C38 C39 C52 C51 177.9(3) . . . . ?
C54 C39 C52 C51 -65.0(4) . . . . ?
C40 C39 C52 C51 58.1(4) . . . . ?
C51 C52 C53 C36 -175.1(3) . . . . ?
C39 C52 C53 C36 3.5(6) . . . . ?
O7 C36 C53 C52 174.9(4) . . . . ?
C37 C36 C53 C52 -4.4(5) . . . . ?
O8 C44 C56 O11 -134.0(4) . . . . ?
C43 C44 C56 O11 102.1(4) . . . . ?
C46 C44 C56 O11 -20.0(5) . . . . ?
O8 C44 C56 C57 44.5(5) . . . . ?
C43 C44 C56 C57 -79.4(4) . . . . ?
C46 C44 C56 C57 158.6(4) . . . . ?
O11 C56 C57 O12 0.7(6) . . . . ?
C44 C56 C57 O12 -177.9(4) . . . . ?
O9 C45 C58 C63 52.1(5) . . . . ?
O8 C45 C58 C63 -64.4(5) . . . . ?
O9 C45 C58 C59 -127.3(4) . . . . ?
O8 C45 C58 C59 116.2(4) . . . . ?
C63 C58 C59 C60 -1.0(6) . . . . ?
C45 C58 C59 C60 178.4(4) . . . . ?
C58 C59 C60 C61 -0.6(6) . . . . ?
C59 C60 C61 C62 1.2(6) . . . . ?
C59 C60 C61 C64 -176.6(4) . . . . ?
C60 C61 C62 C63 -0.2(6) . . . . ?
C64 C61 C62 C63 177.6(4) . . . . ?
C61 C62 C63 C58 -1.3(6) . . . . ?
C59 C58 C63 C62 1.9(6) . . . . ?
C45 C58 C63 C62 -177.5(4) . . . . ?
C60 C61 C64 C65 -51.5(5) . . . . ?
C62 C61 C64 C65 130.8(4) . . . . ?
C61 C64 C65 C66 111.5(4) . . . . ?
C61 C64 C65 C70 -66.9(5) . . . . ?
C70 C65 C66 C67 -1.1(6) . . . . ?
C64 C65 C66 C67 -179.5(4) . . . . ?
C65 C66 C67 C68 1.9(6) . . . . ?
C65 C66 C67 N2 179.7(4) . . . . ?
N2 C67 C68 C69 -179.3(4) . . . . ?
C66 C67 C68 C69 -1.5(6) . . . . ?
C67 C68 C69 C70 0.3(7) . . . . ?
C68 C69 C70 C65 0.5(7) . . . . ?
C66 C65 C70 C69 -0.1(6) . . . . ?
C64 C65 C70 C69 178.4(4) . . . . ?

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
_geom_hbond_publ_flag
C71 H71B O8 0.99 2.38 3.355(5) 170.3 . yes
C71 H71A O9 0.99 2.66 3.580(5) 155.0 1_655 yes
C53 H53 O5 0.95 2.27 3.144(5) 153.4 . yes
C47 H47A O1 0.99 2.63 3.455(5) 140.9 2_546 yes
C37 H37 O5 0.95 2.42 3.070(5) 125.4 1_655 yes
N2 H2NB O6 1.01(4) 2.22(4) 3.177(6) 159(4) 2_656 yes
O12 H12O O11 0.85(7) 2.22(6) 2.656(4) 112(5) . yes
O12 H12O O7 0.85(7) 2.28(6) 2.932(5) 134(5) 1_554 yes
O10 H10O O1 0.84(9) 1.99(9) 2.766(4) 155(8) 2_646 yes
C22 H22A O11 0.99 2.50 3.181(5) 126.0 1_556 yes
C18 H18 O10 0.95 2.44 3.161(5) 132.7 2_656 yes
C12 H12A Cl2 0.99 2.87 3.700(4) 142.5 1_455 yes
N1 H1NB O6 1.03(4) 2.37(6) 3.083(6) 125(4) 2_657 yes
N1 H1NA O12 1.06(4) 2.60(5) 3.367(8) 128(4) 2_756 yes
O6 H6O O7 0.84(8) 1.96(8) 2.791(4) 177(7) 1_455 yes
O4 H4O O3 0.68(6) 2.21(6) 2.880(4) 170(6) 1_455 yes

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.042

