# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 1907413'
loop_
_audit_author_name
_audit_author_address
k.veeresh
;IISER, Pune
India
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H64 N4 O7'
_chemical_formula_sum            'C38 H64 N4 O7'
_chemical_formula_weight         688.93

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

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.0311(19)
_cell_length_b                   13.762(3)
_cell_length_c                   14.965(3)
_cell_angle_alpha                92.146(5)
_cell_angle_beta                 95.340(5)
_cell_angle_gamma                97.624(5)
_cell_volume                     2036.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3351
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      19.32

_exptl_crystal_description       'Needle Shape'
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             902
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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            70741
_diffrn_reflns_av_unetI/netI     0.3956
_diffrn_reflns_av_R_equivalents  0.2651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         28.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             20311
_reflns_number_gt                6570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.985
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.990

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1755P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1919 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20311
_refine_ls_number_parameters     907
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.3634
_refine_ls_R_factor_gt           0.1360
_refine_ls_wR_factor_ref         0.3810
_refine_ls_wR_factor_gt          0.2802
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          1.274
_refine_ls_shift/su_mean         0.003

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
O2 O 0.3182(8) 1.0889(6) 0.8161(5) 0.035(2) Uani 1 1 d . . . . .
O4 O 0.1385(8) 0.4529(5) 0.4379(5) 0.0273(19) Uani 1 1 d . . . . .
O3 O 0.5470(8) 0.7251(6) 0.7099(5) 0.035(2) Uani 1 1 d . . . . .
O9 O 0.8158(8) 1.0818(6) 0.8267(5) 0.039(2) Uani 1 1 d . . . . .
O10 O 1.0385(8) 0.7203(6) 0.6797(6) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.4071(8) 0.0855(6) 0.2835(5) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.9968(8) 1.1162(7) 0.9302(5) 0.037(2) Uani 1 1 d . . . . .
O12 O 0.9078(8) 0.0852(5) 0.2932(5) 0.029(2) Uani 1 1 d . . . . .
O11 O 0.6414(8) 0.4514(5) 0.4153(5) 0.029(2) Uani 1 1 d . . . . .
N6 N 0.8150(9) 0.6820(7) 0.6846(6) 0.023(2) Uani 1 1 d . . . . .
H6 H 0.739829 0.704550 0.689045 0.028 Uiso 1 1 calc R U . . .
O1 O 0.5005(8) 1.1543(6) 0.9126(5) 0.037(2) Uani 1 1 d . . . . .
N2 N 0.3167(9) 0.6895(7) 0.6985(6) 0.023(2) Uani 1 1 d . . . . .
H2 H 0.241333 0.713039 0.696250 0.028 Uiso 1 1 calc R U . . .
N5 N 1.0286(10) 1.0736(7) 0.7941(6) 0.031(3) Uani 1 1 d . . . . .
H5 H 1.112914 1.089334 0.812238 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5344(10) 1.0901(7) 0.7816(7) 0.031(3) Uani 1 1 d . . . . .
H1 H 0.617933 1.110588 0.798698 0.037 Uiso 1 1 calc R U . . .
N3 N 0.3497(9) 0.4270(7) 0.4069(6) 0.029(2) Uani 1 1 d . . . . .
H3 H 0.433547 0.433118 0.427394 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4294(12) 0.7505(9) 0.7015(7) 0.024(3) Uani 1 1 d . . . . .
C43 C 0.9378(11) 1.0875(8) 0.8472(8) 0.026(3) Uani 1 1 d . . . . .
C51 C 0.9275(11) 0.7455(8) 0.6839(8) 0.024(3) Uani 1 1 d . . . . .
C5 C 0.4401(12) 1.1074(8) 0.8340(8) 0.029(3) Uani 1 1 d . . . . .
N7 N 0.8488(9) 0.4344(7) 0.3776(6) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.933948 0.450930 0.392341 0.033 Uiso 1 1 calc R U . . .
C59 C 0.7654(12) 0.4583(8) 0.4343(7) 0.020(3) Uani 1 1 d . . . . .
C21 C 0.2629(11) 0.4553(8) 0.4592(8) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.4107(12) 0.8544(9) 0.6919(7) 0.025(3) Uani 1 1 d . . . . .
H12 H 0.323698 0.868801 0.676758 0.030 Uiso 1 1 calc R U . . .
N4 N 0.1812(10) 0.0310(7) 0.2781(6) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.103916 0.048781 0.285815 0.038 Uiso 1 1 calc R U . . .
C50 C 0.9030(11) 0.8497(8) 0.6841(7) 0.023(3) Uani 1 1 d . . . . .
H50 H 0.814729 0.863582 0.674025 0.027 Uiso 1 1 calc R U . . .
C67 C 0.7885(12) 0.1009(8) 0.2959(7) 0.023(3) Uani 1 1 d . . . . .
C6 C 0.4976(12) 1.0364(8) 0.6950(8) 0.027(3) Uani 1 1 d . . . . .
H6A H 0.402306 1.040910 0.676778 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2906(13) 0.1010(9) 0.2851(7) 0.028(3) Uani 1 1 d . . . . .
C11 C 0.5122(11) 0.9292(9) 0.7037(7) 0.027(3) Uani 1 1 d . . . . .
H11 H 0.598776 0.913689 0.718545 0.033 Uiso 1 1 calc R U . . .
N8 N 0.6869(11) 0.0313(7) 0.3067(8) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.606872 0.046892 0.307929 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8144(12) 0.5753(8) 0.6780(7) 0.025(3) Uani 1 1 d . . . . .
H52 H 0.907275 0.560823 0.690069 0.030 Uiso 1 1 calc R U . . .
C49 C 1.0036(12) 0.9237(8) 0.6981(8) 0.026(3) Uani 1 1 d . . . . .
H49 H 1.091139 0.907910 0.706008 0.031 Uiso 1 1 calc R U . . .
O14 O 0.5113(17) -0.1111(9) 0.0123(7) 0.108(5) Uani 1 1 d . . . . .
C28 C 0.2524(11) 0.2023(8) 0.2936(7) 0.024(3) Uani 1 1 d . . . . .
H28 H 0.161012 0.208949 0.289934 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9874(13) 1.0307(9) 0.7022(9) 0.036(3) Uani 1 1 d . . . . .
H44 H 0.891026 1.035344 0.688631 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0630(12) 1.0852(9) 0.6308(8) 0.032(3) Uani 1 1 d . . . . .
H45A H 1.159184 1.086484 0.646850 0.039 Uiso 1 1 calc R U . . .
H45B H 1.040213 1.047712 0.573970 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3141(11) 0.5811(9) 0.6988(8) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.406621 0.566115 0.711246 0.035 Uiso 1 1 calc R U . . .
C60 C 0.8068(12) 0.3817(9) 0.2914(7) 0.030(3) Uani 1 1 d . . . . .
H60 H 0.708398 0.377635 0.279776 0.036 Uiso 1 1 calc R U . . .
C7 C 0.5802(13) 1.0777(9) 0.6212(8) 0.032(3) Uani 1 1 d . . . . .
H7A H 0.674630 1.073625 0.639243 0.039 Uiso 1 1 calc R U . . .
H7B H 0.554253 1.035576 0.567272 0.039 Uiso 1 1 calc R U . . .
O7 O -0.0305(19) -0.1671(12) 0.0058(8) 0.116(5) Uani 1 1 d . . . . .
C2 C 0.4144(12) 1.1831(11) 0.9828(9) 0.044(4) Uani 1 1 d . . . . .
C54 C 0.7135(13) 0.4157(9) 0.7438(9) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.671777 0.393285 0.683452 0.047 Uiso 1 1 calc R U . . .
C53 C 0.7291(12) 0.5293(8) 0.7496(8) 0.032(3) Uani 1 1 d . . . . .
H53A H 0.640232 0.550104 0.742292 0.038 Uiso 1 1 calc R U . . .
H53B H 0.771288 0.553095 0.808761 0.038 Uiso 1 1 calc R U . . .
C15 C 0.2290(13) 0.5374(10) 0.7695(8) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.237571 0.468162 0.771911 0.047 Uiso 1 1 calc R U . . .
H15B H 0.134916 0.542646 0.751295 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2590(12) 0.5399(8) 0.6080(7) 0.029(3) Uani 1 1 d . . . . .
H19 H 0.170063 0.547586 0.589590 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5683(15) 1.1814(10) 0.5974(9) 0.045(4) Uani 1 1 d . . . . .
H8A H 0.608454 1.223585 0.649785 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3101(12) 0.3846(9) 0.3137(7) 0.029(3) Uani 1 1 d . . . . .
H22 H 0.212137 0.382527 0.301208 0.035 Uiso 1 1 calc R U . . .
C58 C 0.8296(12) 0.4980(8) 0.5232(8) 0.027(3) Uani 1 1 d . . . . .
H58 H 0.921647 0.496416 0.536737 0.032 Uiso 1 1 calc R U . . .
C46 C 1.0357(16) 1.1890(10) 0.6170(10) 0.051(4) Uani 1 1 d . . . . .
H46 H 0.941321 1.193195 0.626853 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3247(12) 0.4928(8) 0.5500(8) 0.027(3) Uani 1 1 d . . . . .
H20 H 0.413232 0.483042 0.567365 0.033 Uiso 1 1 calc R U . . .
C66 C 0.7478(12) 0.2003(9) 0.2897(7) 0.027(3) Uani 1 1 d . . . . .
H65 H 0.656588 0.207259 0.281115 0.033 Uiso 1 1 calc R U . . .
C39 C 0.9194(13) 1.1479(11) 1.0036(8) 0.043(4) Uani 1 1 d . . . . .
C65 C 0.8418(14) 0.2808(9) 0.2963(8) 0.035(3) Uani 1 1 d . . . . .
H64 H 0.932569 0.272503 0.304395 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3415(11) 0.2832(9) 0.3061(7) 0.028(3) Uani 1 1 d . . . . .
H27 H 0.432444 0.275119 0.310537 0.034 Uiso 1 1 calc R U . . .
C68 C 0.7075(14) -0.0720(9) 0.3165(10) 0.044(4) Uani 1 1 d . . . . .
H67 H 0.803910 -0.073345 0.333746 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4120(15) 0.5743(12) 0.9000(10) 0.060(4) Uani 1 1 d . . . . .
H18A H 0.424025 0.506554 0.892048 0.090 Uiso 1 1 calc R U . . .
H18B H 0.428732 0.594396 0.962579 0.090 Uiso 1 1 calc R U . . .
H18C H 0.474118 0.613846 0.866658 0.090 Uiso 1 1 calc R U . . .
C57 C 0.7603(13) 0.5366(9) 0.5856(8) 0.033(3) Uani 1 1 d . . . . .
H57 H 0.669204 0.539335 0.569234 0.040 Uiso 1 1 calc R U . . .
C61 C 0.8720(14) 0.4339(10) 0.2131(9) 0.044(4) Uani 1 1 d . . . . .
H61A H 0.874655 0.384874 0.165280 0.053 Uiso 1 1 calc R U . . .
H61B H 0.964756 0.459645 0.234177 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3788(14) 0.4512(10) 0.2458(8) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.475465 0.449872 0.255353 0.049 Uiso 1 1 calc R U . . .
H23B H 0.348558 0.423010 0.185766 0.049 Uiso 1 1 calc R U . . .
O13 O 0.6259(17) -0.2290(10) 0.0566(8) 0.106(5) Uani 1 1 d . . . . .
C73 C 0.6735(15) -0.1229(11) 0.2301(9) 0.047(4) Uani 1 1 d . . . . .
H72 H 0.704190 -0.183584 0.225210 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2675(15) 0.5871(11) 0.8660(10) 0.056(4) Uani 1 1 d . . . . .
H16 H 0.261886 0.657446 0.862856 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8621(15) 1.2395(10) 0.9750(9) 0.048(4) Uani 1 1 d . . . . .
H41A H 0.804914 1.225132 0.919705 0.071 Uiso 1 1 calc R U . . .
H41B H 0.934722 1.290089 0.966382 0.071 Uiso 1 1 calc R U . . .
H41C H 0.810239 1.261426 1.020690 0.071 Uiso 1 1 calc R U . . .
C75 C 0.585(2) -0.1523(12) 0.0747(11) 0.067(5) Uani 1 1 d . . . . .
C42 C 0.8130(15) 1.0673(11) 1.0261(9) 0.053(4) Uani 1 1 d . . . . .
H42A H 0.784894 1.082163 1.084082 0.079 Uiso 1 1 calc R U . . .
H42B H 0.849559 1.006257 1.027006 0.079 Uiso 1 1 calc R U . . .
H42C H 0.736690 1.061971 0.981599 0.079 Uiso 1 1 calc R U . . .
C55 C 0.8481(15) 0.3775(11) 0.7573(12) 0.067(5) Uani 1 1 d . . . . .
H55A H 0.896823 0.405972 0.812322 0.101 Uiso 1 1 calc R U . . .
H55B H 0.899664 0.394752 0.707910 0.101 Uiso 1 1 calc R U . . .
H55C H 0.833224 0.307324 0.760151 0.101 Uiso 1 1 calc R U . . .
C69 C 0.6279(16) -0.1193(11) 0.3914(10) 0.055(4) Uani 1 1 d . . . . .
H68A H 0.657872 -0.081597 0.447347 0.066 Uiso 1 1 calc R U . . .
H68B H 0.532988 -0.113642 0.377068 0.066 Uiso 1 1 calc R U . . .
C74 C 0.6096(14) -0.0992(9) 0.1604(9) 0.042(4) Uani 1 1 d . . . . .
H73 H 0.574085 -0.040350 0.164481 0.050 Uiso 1 1 calc R U . . .
C32 C 0.2140(16) -0.1637(13) 0.4044(10) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.286075 -0.193404 0.378422 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3306(14) 1.2572(11) 0.9503(10) 0.053(4) Uani 1 1 d . . . . .
H3A H 0.381740 1.302160 0.914648 0.079 Uiso 1 1 calc R U . . .
H3B H 0.303838 1.292532 1.000660 0.079 Uiso 1 1 calc R U . . .
H3C H 0.251587 1.225209 0.914332 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3407(15) 1.0925(11) 1.0210(10) 0.058(4) Uani 1 1 d . . . . .
H4A H 0.258909 1.070094 0.983255 0.087 Uiso 1 1 calc R U . . .
H4B H 0.319179 1.108679 1.080478 0.087 Uiso 1 1 calc R U . . .
H4C H 0.397614 1.041628 1.023445 0.087 Uiso 1 1 calc R U . . .
C40 C 1.0246(13) 1.1688(13) 1.0839(8) 0.054(4) Uani 1 1 d . . . . .
H40A H 0.984471 1.195415 1.133572 0.080 Uiso 1 1 calc R U . . .
H40B H 1.098101 1.215332 1.068770 0.080 Uiso 1 1 calc R U . . .
H40C H 1.057774 1.109015 1.100331 0.080 Uiso 1 1 calc R U . . .
C35 C 0.1145(17) -0.1031(10) 0.1662(10) 0.053(4) Uani 1 1 d . . . . .
H35 H 0.022570 -0.098645 0.157796 0.064 Uiso 1 1 calc R U . . .
C70 C 0.6400(14) -0.2231(11) 0.4062(10) 0.049(4) Uani 1 1 d . . . . .
H69 H 0.605738 -0.261303 0.350227 0.058 Uiso 1 1 calc R U . . .
C48 C 1.0573(17) 1.2166(11) 0.5183(11) 0.065(5) Uani 1 1 d . . . . .
H48A H 1.149396 1.212586 0.507615 0.097 Uiso 1 1 calc R U . . .
H48B H 1.037990 1.282251 0.509745 0.097 Uiso 1 1 calc R U . . .
H48C H 0.997939 1.171769 0.477087 0.097 Uiso 1 1 calc R U . . .
C10 C 0.6517(19) 1.2105(13) 0.5200(11) 0.080(6) Uani 1 1 d . . . . .
H10A H 0.606322 1.179860 0.464755 0.120 Uiso 1 1 calc R U . . .
H10B H 0.739046 1.189400 0.530487 0.120 Uiso 1 1 calc R U . . .
H10C H 0.662228 1.280505 0.516119 0.120 Uiso 1 1 calc R U . . .
C30 C 0.1869(14) -0.0746(9) 0.2580(9) 0.039(3) Uani 1 1 d . . . . .
H30 H 0.281563 -0.085192 0.257946 0.047 Uiso 1 1 calc R U . . .
C56 C 0.6166(16) 0.3770(11) 0.8113(11) 0.063(5) Uani 1 1 d . . . . .
H56A H 0.607092 0.306639 0.809282 0.095 Uiso 1 1 calc R U . . .
H56B H 0.529919 0.397769 0.796306 0.095 Uiso 1 1 calc R U . . .
H56C H 0.651839 0.402426 0.870629 0.095 Uiso 1 1 calc R U . . .
C71 C 0.7835(15) -0.2397(12) 0.4293(13) 0.071(5) Uani 1 1 d . . . . .
H70A H 0.836151 -0.219351 0.381195 0.107 Uiso 1 1 calc R U . . .
H70B H 0.786552 -0.308189 0.437915 0.107 Uiso 1 1 calc R U . . .
H70C H 0.819820 -0.202227 0.483529 0.107 Uiso 1 1 calc R U . . .
C47 C 1.1260(18) 1.2640(12) 0.6803(11) 0.076(5) Uani 1 1 d . . . . .
H47A H 1.138573 1.237634 0.738463 0.114 Uiso 1 1 calc R U . . .
H47B H 1.084428 1.322703 0.685252 0.114 Uiso 1 1 calc R U . . .
H47C H 1.212007 1.279200 0.657153 0.114 Uiso 1 1 calc R U . . .
C31 C 0.1217(16) -0.1370(12) 0.3287(10) 0.063(5) Uani 1 1 d . . . . .
H31A H 0.054719 -0.101927 0.353356 0.075 Uiso 1 1 calc R U . . .
H31B H 0.074184 -0.197210 0.298761 0.075 Uiso 1 1 calc R U . . .
C33 C 0.1454(18) -0.2379(14) 0.4621(11) 0.081(6) Uani 1 1 d . . . . .
H33A H 0.211211 -0.258046 0.505780 0.122 Uiso 1 1 calc R U . . .
H33B H 0.102421 -0.293930 0.425163 0.122 Uiso 1 1 calc R U . . .
H33C H 0.078663 -0.209201 0.492342 0.122 Uiso 1 1 calc R U . . .
C37 C 0.100(3) -0.160(2) 0.0091(18) 0.137(11) Uani 1 1 d . . . . .
C72 C 0.5551(17) -0.2597(14) 0.4777(11) 0.076(5) Uani 1 1 d . . . . .
H71A H 0.593062 -0.228885 0.534641 0.114 Uiso 1 1 calc R U . . .
H71B H 0.552585 -0.329557 0.479970 0.114 Uiso 1 1 calc R U . . .
H71C H 0.465014 -0.244310 0.464468 0.114 Uiso 1 1 calc R U . . .
C24 C 0.354(2) 0.5587(15) 0.2487(16) 0.102(8) Uani 1 1 d . . . . .
H24 H 0.406198 0.586635 0.304523 0.123 Uiso 1 1 calc R U . . .
C1 C 0.5246(16) 1.2298(18) 1.0556(11) 0.100(8) Uani 1 1 d . . . . .
H1A H 0.574515 1.180056 1.079420 0.150 Uiso 1 1 calc R U . . .
H1B H 0.483505 1.259732 1.103065 0.150 Uiso 1 1 calc R U . . .
H1C H 0.584843 1.278792 1.029938 0.150 Uiso 1 1 calc R U . . .
C34 C 0.2806(17) -0.0720(14) 0.4610(10) 0.077(5) Uani 1 1 d . . . . .
H34A H 0.212472 -0.033192 0.476251 0.116 Uiso 1 1 calc R U . . .
H34B H 0.343748 -0.034087 0.427161 0.116 Uiso 1 1 calc R U . . .
H34C H 0.327282 -0.091360 0.514943 0.116 Uiso 1 1 calc R U . . .
C36 C 0.172(2) -0.1340(14) 0.0969(13) 0.089(6) Uani 1 1 d . . . . .
H36 H 0.264079 -0.139618 0.104789 0.107 Uiso 1 1 calc R U . . .
C17 C 0.1627(17) 0.5421(16) 0.9320(11) 0.092(6) Uani 1 1 d . . . . .
H17A H 0.173991 0.474909 0.941137 0.138 Uiso 1 1 calc R U . . .
H17B H 0.072314 0.545430 0.906144 0.138 Uiso 1 1 calc R U . . .
H17C H 0.178677 0.578949 0.988661 0.138 Uiso 1 1 calc R U . . .
C9 C 0.433(2) 1.2033(17) 0.578(2) 0.168(15) Uani 1 1 d . . . . .
H9A H 0.373446 1.143709 0.560526 0.252 Uiso 1 1 calc R U . . .
H9B H 0.430539 1.247350 0.529648 0.252 Uiso 1 1 calc R U . . .
H9C H 0.404359 1.233552 0.630342 0.252 Uiso 1 1 calc R U . . .
C62 C 0.803(2) 0.5195(14) 0.1719(13) 0.092(7) Uani 1 1 d . . . . .
H62 H 0.705448 0.498081 0.161379 0.110 Uiso 1 1 calc R U . . .
C76 C 0.497(3) -0.1565(18) -0.0774(10) 0.154(12) Uani 1 1 d . . . . .
H75A H 0.583418 -0.169586 -0.093247 0.231 Uiso 1 1 calc R U . . .
H75B H 0.460782 -0.113033 -0.119200 0.231 Uiso 1 1 calc R U . . .
H500 H 0.436292 -0.216935 -0.079389 0.231 Uiso 1 1 calc R U . . .
C26 C 0.430(2) 0.6087(16) 0.1754(15) 0.112(8) Uani 1 1 d . . . . .
H26A H 0.421652 0.677446 0.177795 0.169 Uiso 1 1 calc R U . . .
H26B H 0.391806 0.579804 0.117659 0.169 Uiso 1 1 calc R U . . .
H26C H 0.523454 0.600267 0.184479 0.169 Uiso 1 1 calc R U . . .
C25 C 0.236(3) 0.5871(17) 0.253(2) 0.189(17) Uani 1 1 d . . . . .
H25A H 0.247261 0.655671 0.271189 0.284 Uiso 1 1 calc R U . . .
H25B H 0.188845 0.550093 0.296716 0.284 Uiso 1 1 calc R U . . .
H25C H 0.184610 0.576445 0.195573 0.284 Uiso 1 1 calc R U . . .
C63 C 0.825(3) 0.6032(16) 0.2303(17) 0.177(16) Uani 1 1 d . . . . .
H63A H 0.902476 0.599740 0.272348 0.266 Uiso 1 1 calc R U . . .
H63B H 0.747084 0.606587 0.262292 0.266 Uiso 1 1 calc R U . . .
H63C H 0.840938 0.660721 0.196333 0.266 Uiso 1 1 calc R U . . .
O6 O 0.161(3) -0.180(2) -0.0626(13) 0.229(13) Uani 1 1 d . . . . .
C38 C -0.122(3) -0.2073(18) -0.0813(12) 0.176(15) Uani 1 1 d . . . . .
H38A H -0.093699 -0.170506 -0.131137 0.265 Uiso 1 1 calc R U . . .
H38B H -0.214036 -0.201027 -0.073714 0.265 Uiso 1 1 calc R U . . .
H38C H -0.112928 -0.275243 -0.092540 0.265 Uiso 1 1 calc R U . . .
C64 C 0.855(5) 0.545(3) 0.084(3) 0.35(4) Uani 1 1 d . . . . .
H76A H 0.780235 0.544712 0.038976 0.532 Uiso 1 1 calc R U . . .
H76B H 0.910886 0.497410 0.066567 0.532 Uiso 1 1 calc R U . . .
H76C H 0.907212 0.608937 0.090072 0.532 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
O2 C5 1.218(13) . ?
O4 C21 1.255(12) . ?
O3 C13 1.270(13) . ?
O9 C43 1.226(12) . ?
O10 C51 1.216(12) . ?
O5 C29 1.217(13) . ?
O8 C43 1.347(14) . ?
O8 C39 1.488(15) . ?
O12 C67 1.249(13) . ?
O11 C59 1.240(13) . ?
N6 C51 1.333(14) . ?
N6 C52 1.468(14) . ?
N6 H6 0.8600 . ?
O1 C5 1.369(14) . ?
O1 C2 1.495(14) . ?
N2 C13 1.312(14) . ?
N2 C14 1.488(15) . ?
N2 H2 0.8600 . ?
N5 C43 1.291(14) . ?
N5 C44 1.477(15) . ?
N5 H5 0.8600 . ?
N1 C5 1.323(14) . ?
N1 C6 1.459(15) . ?
N1 H1 0.8600 . ?
N3 C21 1.310(14) . ?
N3 C22 1.489(15) . ?
N3 H3 0.8600 . ?
C13 C12 1.476(16) . ?
C51 C50 1.487(15) . ?
N7 C59 1.307(13) . ?
N7 C60 1.455(14) . ?
N7 H7 0.8600 . ?
C59 C58 1.475(16) . ?
C21 C20 1.485(16) . ?
C12 C11 1.342(16) . ?
C12 H12 0.9300 . ?
N4 C29 1.355(15) . ?
N4 C30 1.482(16) . ?
N4 H4 0.8600 . ?
C50 C49 1.332(15) . ?
C50 H50 0.9300 . ?
C67 N8 1.328(15) . ?
C67 C66 1.482(16) . ?
C6 C11 1.512(16) . ?
C6 C7 1.524(16) . ?
C6 H6A 0.9800 . ?
C29 C28 1.498(16) . ?
C11 H11 0.9300 . ?
N8 C68 1.474(16) . ?
N8 H8 0.8600 . ?
C52 C57 1.490(16) . ?
C52 C53 1.535(16) . ?
C52 H52 0.9800 . ?
C49 C44 1.502(16) . ?
C49 H49 0.9300 . ?
O14 C75 1.325(19) . ?
O14 C76 1.446(19) . ?
C28 C27 1.328(15) . ?
C28 H28 0.9300 . ?
C44 C45 1.529(17) . ?
C44 H44 0.9800 . ?
C45 C46 1.509(18) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C14 C19 1.480(16) . ?
C14 C15 1.513(16) . ?
C14 H14 0.9800 . ?
C60 C65 1.479(16) . ?
C60 C61 1.548(17) . ?
C60 H60 0.9800 . ?
C7 C8 1.500(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O7 C37 1.30(3) . ?
O7 C38 1.56(2) . ?
C2 C3 1.473(19) . ?
C2 C4 1.52(2) . ?
C2 C1 1.54(2) . ?
C54 C55 1.512(18) . ?
C54 C56 1.528(18) . ?
C54 C53 1.548(17) . ?
C54 H54 0.9800 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C15 C16 1.567(19) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C19 C20 1.337(16) . ?
C19 H19 0.9300 . ?
C8 C9 1.44(2) . ?
C8 C10 1.52(2) . ?
C8 H8A 0.9800 . ?
C22 C27 1.472(16) . ?
C22 C23 1.543(17) . ?
C22 H22 0.9800 . ?
C58 C57 1.349(15) . ?
C58 H58 0.9300 . ?
C46 C47 1.52(2) . ?
C46 C48 1.57(2) . ?
C46 H46 0.9800 . ?
C20 H20 0.9300 . ?
C66 C65 1.351(16) . ?
C66 H65 0.9300 . ?
C39 C42 1.505(19) . ?
C39 C40 1.516(17) . ?
C39 C41 1.513(19) . ?
C65 H64 0.9300 . ?
C27 H27 0.9300 . ?
C68 C73 1.438(19) . ?
C68 C69 1.550(19) . ?
C68 H67 0.9800 . ?
C18 C16 1.53(2) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C57 H57 0.9300 . ?
C61 C62 1.561(19) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C23 C24 1.53(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
O13 C75 1.214(19) . ?
C73 C74 1.249(18) . ?
C73 H72 0.9300 . ?
C16 C17 1.590(19) . ?
C16 H16 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C75 C74 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C69 C70 1.472(19) . ?
C69 H68A 0.9700 . ?
C69 H68B 0.9700 . ?
C74 H73 0.9300 . ?
C32 C31 1.48(2) . ?
C32 C33 1.50(2) . ?
C32 C34 1.53(2) . ?
C32 H32 0.9800 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C35 C36 1.32(2) . ?
C35 C30 1.51(2) . ?
C35 H35 0.9300 . ?
C70 C72 1.490(19) . ?
C70 C71 1.499(19) . ?
C70 H69 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C30 C31 1.53(2) . ?
C30 H30 0.9800 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C71 H70A 0.9600 . ?
C71 H70B 0.9600 . ?
C71 H70C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C37 O6 1.32(3) . ?
C37 C36 1.45(3) . ?
C72 H71A 0.9600 . ?
C72 H71B 0.9600 . ?
C72 H71C 0.9600 . ?
C24 C25 1.30(3) . ?
C24 C26 1.53(2) . ?
C24 H24 0.9800 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C62 C63 1.40(3) . ?
C62 C64 1.50(3) . ?
C62 H62 0.9800 . ?
C76 H75A 0.9600 . ?
C76 H75B 0.9600 . ?
C76 H500 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C64 H76A 0.9990 . ?
C64 H76B 0.9988 . ?
C64 H76C 0.9990 . ?

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
C43 O8 C39 122.5(9) . . ?
C51 N6 C52 122.6(9) . . ?
C51 N6 H6 118.7 . . ?
C52 N6 H6 118.7 . . ?
C5 O1 C2 119.4(9) . . ?
C13 N2 C14 122.7(10) . . ?
C13 N2 H2 118.7 . . ?
C14 N2 H2 118.7 . . ?
C43 N5 C44 119.8(10) . . ?
C43 N5 H5 120.1 . . ?
C44 N5 H5 120.1 . . ?
C5 N1 C6 120.5(10) . . ?
C5 N1 H1 119.8 . . ?
C6 N1 H1 119.8 . . ?
C21 N3 C22 123.1(10) . . ?
C21 N3 H3 118.4 . . ?
C22 N3 H3 118.4 . . ?
O3 C13 N2 124.5(11) . . ?
O3 C13 C12 120.9(11) . . ?
N2 C13 C12 114.6(11) . . ?
O9 C43 N5 126.8(12) . . ?
O9 C43 O8 123.0(11) . . ?
N5 C43 O8 110.1(10) . . ?
O10 C51 N6 123.2(11) . . ?
O10 C51 C50 123.3(11) . . ?
N6 C51 C50 113.4(10) . . ?
O2 C5 N1 126.9(12) . . ?
O2 C5 O1 123.8(12) . . ?
N1 C5 O1 109.2(10) . . ?
C59 N7 C60 124.2(10) . . ?
C59 N7 H7 117.9 . . ?
C60 N7 H7 117.9 . . ?
O11 C59 N7 123.5(10) . . ?
O11 C59 C58 121.3(10) . . ?
N7 C59 C58 115.2(10) . . ?
O4 C21 N3 125.5(11) . . ?
O4 C21 C20 120.7(11) . . ?
N3 C21 C20 113.7(10) . . ?
C11 C12 C13 123.7(11) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C29 N4 C30 123.9(10) . . ?
C29 N4 H4 118.1 . . ?
C30 N4 H4 118.1 . . ?
C49 C50 C51 121.9(11) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 H50 119.0 . . ?
O12 C67 N8 123.7(11) . . ?
O12 C67 C66 122.6(11) . . ?
N8 C67 C66 113.7(11) . . ?
N1 C6 C11 110.2(9) . . ?
N1 C6 C7 113.1(10) . . ?
C11 C6 C7 109.5(9) . . ?
N1 C6 H6A 107.9 . . ?
C11 C6 H6A 107.9 . . ?
C7 C6 H6A 107.9 . . ?
O5 C29 N4 125.1(11) . . ?
O5 C29 C28 122.8(11) . . ?
N4 C29 C28 112.1(11) . . ?
C12 C11 C6 125.4(10) . . ?
C12 C11 H11 117.3 . . ?
C6 C11 H11 117.3 . . ?
C67 N8 C68 121.9(11) . . ?
C67 N8 H8 119.1 . . ?
C68 N8 H8 119.1 . . ?
N6 C52 C57 109.5(9) . . ?
N6 C52 C53 108.4(9) . . ?
C57 C52 C53 111.9(10) . . ?
N6 C52 H52 109.0 . . ?
C57 C52 H52 109.0 . . ?
C53 C52 H52 109.0 . . ?
C50 C49 C44 125.3(11) . . ?
C50 C49 H49 117.3 . . ?
C44 C49 H49 117.3 . . ?
C75 O14 C76 116.6(16) . . ?
C27 C28 C29 123.8(11) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
N5 C44 C49 110.0(10) . . ?
N5 C44 C45 113.0(10) . . ?
C49 C44 C45 110.9(10) . . ?
N5 C44 H44 107.5 . . ?
C49 C44 H44 107.5 . . ?
C45 C44 H44 107.5 . . ?
C46 C45 C44 116.2(11) . . ?
C46 C45 H45A 108.2 . . ?
C44 C45 H45A 108.2 . . ?
C46 C45 H45B 108.2 . . ?
C44 C45 H45B 108.2 . . ?
H45A C45 H45B 107.4 . . ?
C19 C14 N2 107.5(9) . . ?
C19 C14 C15 110.8(10) . . ?
N2 C14 C15 111.2(10) . . ?
C19 C14 H14 109.1 . . ?
N2 C14 H14 109.1 . . ?
C15 C14 H14 109.1 . . ?
N7 C60 C65 109.0(9) . . ?
N7 C60 C61 112.3(11) . . ?
C65 C60 C61 110.4(10) . . ?
N7 C60 H60 108.4 . . ?
C65 C60 H60 108.4 . . ?
C61 C60 H60 108.4 . . ?
C8 C7 C6 117.1(10) . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7B 108.0 . . ?
C6 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C37 O7 C38 121(2) . . ?
C3 C2 O1 111.0(11) . . ?
C3 C2 C4 116.5(11) . . ?
O1 C2 C4 110.6(11) . . ?
C3 C2 C1 110.1(13) . . ?
O1 C2 C1 100.0(10) . . ?
C4 C2 C1 107.3(14) . . ?
C55 C54 C56 112.5(13) . . ?
C55 C54 C53 112.3(11) . . ?
C56 C54 C53 108.4(11) . . ?
C55 C54 H54 107.8 . . ?
C56 C54 H54 107.8 . . ?
C53 C54 H54 107.8 . . ?
C52 C53 C54 112.4(9) . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
C54 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
C14 C15 C16 114.4(10) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C20 C19 C14 126.3(11) . . ?
C20 C19 H19 116.8 . . ?
C14 C19 H19 116.8 . . ?
C9 C8 C7 115.6(14) . . ?
C9 C8 C10 109.9(16) . . ?
C7 C8 C10 110.9(12) . . ?
C9 C8 H8A 106.7 . . ?
C7 C8 H8A 106.7 . . ?
C10 C8 H8A 106.7 . . ?
C27 C22 N3 110.2(9) . . ?
C27 C22 C23 112.5(10) . . ?
N3 C22 C23 110.1(10) . . ?
C27 C22 H22 107.9 . . ?
N3 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C57 C58 C59 122.7(11) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C45 C46 C47 113.0(12) . . ?
C45 C46 C48 110.0(12) . . ?
C47 C46 C48 108.1(13) . . ?
C45 C46 H46 108.5 . . ?
C47 C46 H46 108.5 . . ?
C48 C46 H46 108.5 . . ?
C19 C20 C21 123.0(11) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C65 C66 C67 120.7(11) . . ?
C65 C66 H65 119.7 . . ?
C67 C66 H65 119.7 . . ?
O8 C39 C42 111.9(11) . . ?
O8 C39 C40 103.9(10) . . ?
C42 C39 C40 108.2(11) . . ?
O8 C39 C41 107.4(10) . . ?
C42 C39 C41 113.1(12) . . ?
C40 C39 C41 112.0(12) . . ?
C66 C65 C60 122.9(12) . . ?
C66 C65 H64 118.5 . . ?
C60 C65 H64 118.5 . . ?
C28 C27 C22 126.2(11) . . ?
C28 C27 H27 116.9 . . ?
C22 C27 H27 116.9 . . ?
C73 C68 N8 108.0(12) . . ?
C73 C68 C69 113.5(11) . . ?
N8 C68 C69 111.7(11) . . ?
C73 C68 H67 107.8 . . ?
N8 C68 H67 107.8 . . ?
C69 C68 H67 107.8 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C58 C57 C52 126.8(12) . . ?
C58 C57 H57 116.6 . . ?
C52 C57 H57 116.6 . . ?
C60 C61 C62 117.4(12) . . ?
C60 C61 H61A 108.0 . . ?
C62 C61 H61A 108.0 . . ?
C60 C61 H61B 108.0 . . ?
C62 C61 H61B 108.0 . . ?
H61A C61 H61B 107.2 . . ?
C24 C23 C22 116.8(12) . . ?
C24 C23 H23A 108.1 . . ?
C22 C23 H23A 108.1 . . ?
C24 C23 H23B 108.1 . . ?
C22 C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C74 C73 C68 130.8(15) . . ?
C74 C73 H72 114.6 . . ?
C68 C73 H72 114.6 . . ?
C18 C16 C15 110.4(12) . . ?
C18 C16 C17 111.3(13) . . ?
C15 C16 C17 109.7(12) . . ?
C18 C16 H16 108.4 . . ?
C15 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O13 C75 O14 119.7(15) . . ?
O13 C75 C74 125.2(16) . . ?
O14 C75 C74 115.1(15) . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C70 C69 C68 116.3(12) . . ?
C70 C69 H68A 108.2 . . ?
C68 C69 H68A 108.2 . . ?
C70 C69 H68B 108.2 . . ?
C68 C69 H68B 108.2 . . ?
H68A C69 H68B 107.4 . . ?
C73 C74 C75 127.6(14) . . ?
C73 C74 H73 116.2 . . ?
C75 C74 H73 116.2 . . ?
C31 C32 C33 112.8(13) . . ?
C31 C32 C34 110.8(14) . . ?
C33 C32 C34 110.9(14) . . ?
C31 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C35 C30 124.6(17) . . ?
C36 C35 H35 117.7 . . ?
C30 C35 H35 117.7 . . ?
C69 C70 C72 110.5(13) . . ?
C69 C70 C71 112.4(13) . . ?
C72 C70 C71 110.2(13) . . ?
C69 C70 H69 107.9 . . ?
C72 C70 H69 107.9 . . ?
C71 C70 H69 107.9 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C30 C35 108.7(10) . . ?
N4 C30 C31 110.6(12) . . ?
C35 C30 C31 110.4(11) . . ?
N4 C30 H30 109.1 . . ?
C35 C30 H30 109.1 . . ?
C31 C30 H30 109.1 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C70 C71 H70A 109.5 . . ?
C70 C71 H70B 109.5 . . ?
H70A C71 H70B 109.5 . . ?
C70 C71 H70C 109.5 . . ?
H70A C71 H70C 109.5 . . ?
H70B C71 H70C 109.5 . . ?
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 . . ?
C32 C31 C30 116.5(13) . . ?
C32 C31 H31A 108.2 . . ?
C30 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O7 C37 O6 121(2) . . ?
O7 C37 C36 116(2) . . ?
O6 C37 C36 123(3) . . ?
C70 C72 H71A 109.5 . . ?
C70 C72 H71B 109.5 . . ?
H71A C72 H71B 109.5 . . ?
C70 C72 H71C 109.5 . . ?
H71A C72 H71C 109.5 . . ?
H71B C72 H71C 109.5 . . ?
C25 C24 C26 112.2(18) . . ?
C25 C24 C23 124(2) . . ?
C26 C24 C23 107.1(17) . . ?
C25 C24 H24 103.7 . . ?
C26 C24 H24 103.7 . . ?
C23 C24 H24 103.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C36 C37 123(2) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C63 C62 C64 109(3) . . ?
C63 C62 C61 111.2(18) . . ?
C64 C62 C61 110.7(15) . . ?
C63 C62 H62 108.5 . . ?
C64 C62 H62 108.5 . . ?
C61 C62 H62 108.5 . . ?
O14 C76 H75A 109.5 . . ?
O14 C76 H75B 109.5 . . ?
H75A C76 H75B 109.5 . . ?
O14 C76 H500 109.5 . . ?
H75A C76 H500 109.5 . . ?
H75B C76 H500 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C62 C64 H76A 113.4 . . ?
C62 C64 H76B 113.4 . . ?
H76A C64 H76B 105.3 . . ?
C62 C64 H76C 113.4 . . ?
H76A C64 H76C 105.3 . . ?
H76B C64 H76C 105.3 . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.096


# start Validation Reply Form
_vrf_RINTA01_P1                  
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: Poor diffraction due to small size crystal and poor crystal quality.
;
_vrf_SHFSU01_P1                  
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: The overall quality of the data is poor due to the crystal quality.
;
_vrf_PLAT020_P1                  
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.265 Report
RESPONSE: Due to poor crystal quality.
;
_vrf_PLAT080_P1                  
;
PROBLEM: Maximum Shift/Error ............................       1.27 Why ? 
RESPONSE: Max nuber of refinement cycles used, still the problem not resolved. 
It may due to SHELXL-97 versions do not allow for negative Flack parameter
 values. 
;
_vrf_PLAT213_P1                  
;
PROBLEM: Atom C38             has ADP max/min Ratio .....        5.9 prolat
RESPONSE: Disorder at this atom could not be resolved.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1912116'
loop_
_audit_author_name
_audit_author_address
k.veeresh
;IISER  Pune
India
;
_audit_update_record             
;
2019-04-24 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H66 N4 O7'
_chemical_formula_weight         751.00

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

_space_group_crystal_system      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                   15.784(4)
_cell_length_b                   15.892(4)
_cell_length_c                   21.646(5)
_cell_angle_alpha                72.440(6)
_cell_angle_beta                 76.389(6)
_cell_angle_gamma                61.814(6)
_cell_volume                     4535(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3382
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.19

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76416
_diffrn_reflns_av_unetI/netI     0.2667
_diffrn_reflns_av_R_equivalents  0.1872
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.993
_diffrn_reflns_theta_max         28.443
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22637
_reflns_number_gt                7412
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²] 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     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22637
_refine_ls_number_parameters     982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2689
_refine_ls_R_factor_gt           0.0904
_refine_ls_wR_factor_ref         0.2864
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O10 O 0.5495(2) 0.3628(2) 0.34322(14) 0.0308(7) Uani 1 1 d . . . . .
O9 O 0.1803(2) 0.5930(2) 0.38058(14) 0.0337(7) Uani 1 1 d . . . . .
O3 O 0.8197(2) -0.1226(2) 0.26100(15) 0.0359(8) Uani 1 1 d . . . . .
O4 O 0.4937(2) 0.0750(2) 0.37997(14) 0.0348(8) Uani 1 1 d . . . . .
O5 O 0.2767(2) 0.3725(2) 0.23204(15) 0.0374(8) Uani 1 1 d . . . . .
O8 O 0.1431(2) 0.7538(2) 0.33660(14) 0.0341(8) Uani 1 1 d . . . . .
O11 O 0.6045(2) 0.1919(2) 0.14038(14) 0.0358(8) Uani 1 1 d . . . . .
O6 O 0.3901(2) 0.6555(2) 0.16684(15) 0.0384(8) Uani 1 1 d . . . . .
O12 O 0.5200(2) -0.1035(2) 0.22399(15) 0.0431(9) Uani 1 1 d . . . . .
O7 O 0.2863(2) 0.8160(2) 0.16419(16) 0.0445(9) Uani 1 1 d . . . . .
O14 O 0.1884(2) 0.0419(2) 0.35245(17) 0.0474(9) Uani 1 1 d . . . . .
O13 O 0.2312(2) -0.1201(2) 0.38228(16) 0.0456(9) Uani 1 1 d . . . . .
N5 N 0.2577(2) 0.6693(2) 0.40085(16) 0.0273(8) Uani 1 1 d . . . . .
H5 H 0.259137 0.724761 0.394185 0.033 Uiso 1 1 calc R U . . .
N7 N 0.4410(3) 0.2599(2) 0.15871(17) 0.0305(9) Uani 1 1 d . . . . .
H7 H 0.391119 0.303371 0.175912 0.037 Uiso 1 1 calc R U . . .
N2 N 0.2314(2) 0.4272(3) 0.32444(17) 0.0299(9) Uani 1 1 d . . . . .
H2 H 0.219607 0.473806 0.342233 0.036 Uiso 1 1 calc R U . . .
N6 N 0.5267(3) 0.4734(3) 0.24561(17) 0.0300(9) Uani 1 1 d . . . . .
H6 H 0.486762 0.529571 0.226048 0.036 Uiso 1 1 calc R U . . .
N3 N 0.5773(3) 0.1648(2) 0.36421(16) 0.0290(9) Uani 1 1 d . . . . .
H3 H 0.574521 0.222642 0.349586 0.035 Uiso 1 1 calc R U . . .
N1 N 0.2392(3) 0.7255(3) 0.13481(17) 0.0359(9) Uani 1 1 d . . . . .
H1 H 0.183796 0.775097 0.136597 0.043 Uiso 1 1 calc R U . . .
N8 N 0.5401(3) -0.0763(3) 0.31550(18) 0.0374(10) Uani 1 1 d . . . . .
H8 H 0.558269 -0.042025 0.328672 0.045 Uiso 1 1 calc R U . . .
N4 N 0.7395(3) -0.0156(3) 0.17469(18) 0.0436(11) Uani 1 1 d . . . . .
H4 H 0.685385 0.033126 0.164330 0.052 Uiso 1 1 calc R U . . .
C57 C 0.5031(3) 0.4446(3) 0.3098(2) 0.0261(10) Uani 1 1 d . . . . .
O1 O 0.9842(3) 0.1085(4) 0.1296(2) 0.0785(13) Uani 1 1 d . . . . .
C48 C 0.1918(3) 0.6664(3) 0.3735(2) 0.0291(10) Uani 1 1 d . . . . .
C49 C 0.3272(3) 0.5847(3) 0.4413(2) 0.0283(10) Uani 1 1 d . . . . .
C23 C 0.4961(3) 0.1552(3) 0.3679(2) 0.0289(10) Uani 1 1 d . . . . .
C13 C 0.2523(3) 0.5347(3) 0.2236(2) 0.0306(11) Uani 1 1 d . . . . .
H13 H 0.247615 0.579229 0.245460 0.037 Uiso 1 1 calc R U . . .
C56 C 0.4188(3) 0.5215(3) 0.3393(2) 0.0287(10) Uani 1 1 d . . . . .
H56 H 0.379744 0.578754 0.312482 0.034 Uiso 1 1 calc R U . . .
C32 C 0.7578(3) -0.0430(3) 0.2374(2) 0.0334(11) Uani 1 1 d . . . . .
C66 C 0.5274(3) 0.2542(3) 0.1614(2) 0.0291(10) Uani 1 1 d . . . . .
C58 C 0.6138(3) 0.4188(3) 0.2055(2) 0.0307(11) Uani 1 1 d . . . . .
C14 C 0.2553(3) 0.4386(3) 0.2597(2) 0.0314(11) Uani 1 1 d . . . . .
C22 C 0.4074(3) 0.2486(3) 0.3579(2) 0.0304(11) Uani 1 1 d . . . . .
H22 H 0.412725 0.307446 0.345041 0.036 Uiso 1 1 calc R U . . .
C5 C 0.3126(4) 0.7257(3) 0.1559(2) 0.0363(12) Uani 1 1 d . . . . .
C65 C 0.5242(3) 0.3307(3) 0.1888(2) 0.0298(10) Uani 1 1 d . . . . .
H65 H 0.465869 0.371970 0.208004 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2771(3) 0.5393(3) 0.5023(2) 0.0310(11) Uani 1 1 d . . . . .
H50A H 0.233814 0.522123 0.489031 0.037 Uiso 1 1 calc R U . . .
H50B H 0.325601 0.479533 0.525181 0.037 Uiso 1 1 calc R U . . .
C64 C 0.6036(3) 0.3407(3) 0.1862(2) 0.0311(11) Uani 1 1 d . . . . .
H64 H 0.660672 0.293380 0.170392 0.037 Uiso 1 1 calc R U . . .
C30 C 0.7147(3) 0.0159(3) 0.3375(2) 0.0284(10) Uani 1 1 d . . . . .
H30 H 0.760725 -0.046350 0.353981 0.034 Uiso 1 1 calc R U . . .
C54 C 0.3876(3) 0.6220(3) 0.4634(2) 0.0314(11) Uani 1 1 d . . . . .
H54A H 0.441485 0.565930 0.484212 0.038 Uiso 1 1 calc R U . . .
H54B H 0.414148 0.656450 0.425183 0.038 Uiso 1 1 calc R U . . .
C55 C 0.3987(3) 0.5094(3) 0.4031(2) 0.0284(10) Uani 1 1 d . . . . .
H55 H 0.432671 0.446984 0.427479 0.034 Uiso 1 1 calc R U . . .
C21 C 0.3214(3) 0.2503(3) 0.3667(2) 0.0314(11) Uani 1 1 d . . . . .
H21 H 0.320395 0.189972 0.374064 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6699(3) 0.0851(3) 0.3830(2) 0.0287(10) Uani 1 1 d . . . . .
C15 C 0.2246(3) 0.3376(3) 0.3662(2) 0.0315(11) Uani 1 1 d . . . . .
C68 C 0.4661(3) 0.2099(3) 0.0563(2) 0.0344(11) Uani 1 1 d . . . . .
H68A H 0.534667 0.191445 0.053546 0.041 Uiso 1 1 calc R U . . .
H68B H 0.459009 0.165565 0.037635 0.041 Uiso 1 1 calc R U . . .
C67 C 0.4240(3) 0.1982(3) 0.1289(2) 0.0298(11) Uani 1 1 d . . . . .
C73 C 0.4634(3) 0.0944(3) 0.1642(2) 0.0334(11) Uani 1 1 d . . . . .
H73 H 0.468039 0.050028 0.142303 0.040 Uiso 1 1 calc R U . . .
C63 C 0.7063(3) 0.3727(3) 0.2405(2) 0.0354(11) Uani 1 1 d . . . . .
H63A H 0.698339 0.329192 0.281482 0.042 Uiso 1 1 calc R U . . .
H63B H 0.761014 0.333793 0.213712 0.042 Uiso 1 1 calc R U . . .
C29 C 0.7372(3) 0.1318(3) 0.3787(2) 0.0352(11) Uani 1 1 d . . . . .
H29A H 0.750321 0.161087 0.333414 0.042 Uiso 1 1 calc R U . . .
H29B H 0.704425 0.183806 0.402396 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2566(3) 0.5559(3) 0.1595(2) 0.0362(12) Uani 1 1 d . . . . .
H12 H 0.267802 0.503742 0.142595 0.043 Uiso 1 1 calc R U . . .
C53 C 0.3305(3) 0.6898(3) 0.5105(2) 0.0369(12) Uani 1 1 d . . . . .
H53A H 0.373551 0.706178 0.524748 0.044 Uiso 1 1 calc R U . . .
H53B H 0.281538 0.749997 0.488369 0.044 Uiso 1 1 calc R U . . .
C6 C 0.2470(3) 0.6462(3) 0.1088(2) 0.0356(11) Uani 1 1 d . . . . .
C82 C 0.4275(4) -0.1448(3) 0.3717(2) 0.0382(12) Uani 1 1 d . . . . .
H82 H 0.415210 -0.199428 0.390066 0.046 Uiso 1 1 calc R U . . .
C31 C 0.6970(3) 0.0322(3) 0.2774(2) 0.0323(11) Uani 1 1 d . . . . .
H31 H 0.646934 0.090404 0.259697 0.039 Uiso 1 1 calc R U . . .
C74 C 0.4930(3) 0.0564(3) 0.2230(2) 0.0327(11) Uani 1 1 d . . . . .
H74 H 0.496617 0.095890 0.245494 0.039 Uiso 1 1 calc R U . . .
C76 C 0.5316(3) -0.1622(3) 0.3621(2) 0.0359(11) Uani 1 1 d . . . . .
C69 C 0.4172(3) 0.3136(3) 0.0167(2) 0.0387(12) Uani 1 1 d . . . . .
H69A H 0.445756 0.316600 -0.028291 0.046 Uiso 1 1 calc R U . . .
H69B H 0.427646 0.357684 0.033442 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1925(3) 0.3527(3) 0.4370(2) 0.0364(12) Uani 1 1 d . . . . .
H20A H 0.199369 0.290605 0.466283 0.044 Uiso 1 1 calc R U . . .
H20B H 0.235690 0.372147 0.448206 0.044 Uiso 1 1 calc R U . . .
C75 C 0.5206(3) -0.0490(3) 0.2532(2) 0.0364(12) Uani 1 1 d . . . . .
C46 C -0.0193(3) 0.7746(3) 0.3837(2) 0.0401(12) Uani 1 1 d . . . . .
H46A H 0.003549 0.707088 0.406310 0.060 Uiso 1 1 calc R U . . .
H46B H -0.084287 0.798550 0.374227 0.060 Uiso 1 1 calc R U . . .
H46C H -0.018134 0.812332 0.410438 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3520(4) -0.0602(4) 0.3569(2) 0.0397(12) Uani 1 1 d . . . . .
H83 H 0.361060 -0.003449 0.339984 0.048 Uiso 1 1 calc R U . . .
C16 C 0.1489(3) 0.3189(3) 0.3458(2) 0.0376(12) Uani 1 1 d . . . . .
H16A H 0.165050 0.315424 0.300252 0.045 Uiso 1 1 calc R U . . .
H16B H 0.151135 0.256311 0.371283 0.045 Uiso 1 1 calc R U . . .
C100 C 0.0456(3) 0.7837(3) 0.3203(2) 0.0343(11) Uani 1 1 d . . . . .
C84 C 0.2536(4) -0.0533(4) 0.3665(2) 0.0371(12) Uani 1 1 d . . . . .
C28 C 0.8329(3) 0.0597(3) 0.4059(2) 0.0404(12) Uani 1 1 d . . . . .
H28A H 0.869325 0.011337 0.379533 0.049 Uiso 1 1 calc R U . . .
H28B H 0.870631 0.094418 0.403659 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6567(3) 0.0321(3) 0.4543(2) 0.0369(12) Uani 1 1 d . . . . .
H25A H 0.620341 0.080606 0.480592 0.044 Uiso 1 1 calc R U . . .
H25B H 0.618667 -0.002472 0.456978 0.044 Uiso 1 1 calc R U . . .
C80 C 0.5591(4) -0.1688(3) 0.4281(2) 0.0395(12) Uani 1 1 d . . . . .
H80A H 0.519968 -0.106792 0.441059 0.047 Uiso 1 1 calc R U . . .
H80B H 0.545562 -0.218944 0.461264 0.047 Uiso 1 1 calc R U . . .
C59 C 0.6251(3) 0.4938(3) 0.1439(2) 0.0349(11) Uani 1 1 d . . . . .
H59A H 0.676574 0.459436 0.113421 0.042 Uiso 1 1 calc R U . . .
H59B H 0.565682 0.527708 0.123389 0.042 Uiso 1 1 calc R U . . .
C72 C 0.3137(3) 0.2348(3) 0.1319(2) 0.0366(12) Uani 1 1 d . . . . .
H72A H 0.301978 0.188802 0.118165 0.044 Uiso 1 1 calc R U . . .
H72B H 0.285484 0.235213 0.176820 0.044 Uiso 1 1 calc R U . . .
C62 C 0.7279(4) 0.4485(3) 0.2538(2) 0.0402(12) Uani 1 1 d . . . . .
H62A H 0.676266 0.483328 0.284052 0.048 Uiso 1 1 calc R U . . .
H62B H 0.787500 0.415830 0.274011 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2194(4) 0.6083(4) 0.5490(2) 0.0398(12) Uani 1 1 d . . . . .
H51A H 0.166605 0.665269 0.527871 0.048 Uiso 1 1 calc R U . . .
H51B H 0.191772 0.575067 0.587427 0.048 Uiso 1 1 calc R U . . .
C71 C 0.2623(3) 0.3374(3) 0.0895(2) 0.0396(12) Uani 1 1 d . . . . .
H71A H 0.195090 0.352113 0.090341 0.047 Uiso 1 1 calc R U . . .
H71B H 0.264018 0.385253 0.107780 0.047 Uiso 1 1 calc R U . . .
C101 C 0.0173(3) 0.8891(3) 0.2849(2) 0.0426(13) Uani 1 1 d . . . . .
H10A H 0.019373 0.924801 0.312800 0.064 Uiso 1 1 calc R U . . .
H10B H -0.047106 0.917441 0.273032 0.064 Uiso 1 1 calc R U . . .
H10C H 0.061468 0.892268 0.246263 0.064 Uiso 1 1 calc R U . . .
C19 C 0.0896(3) 0.4284(3) 0.4480(2) 0.0378(12) Uani 1 1 d . . . . .
H19A H 0.084898 0.492844 0.424787 0.045 Uiso 1 1 calc R U . . .
H19B H 0.072645 0.428286 0.494078 0.045 Uiso 1 1 calc R U . . .
C26 C 0.7512(3) -0.0406(3) 0.4831(2) 0.0396(12) Uani 1 1 d . . . . .
H26A H 0.783870 -0.094687 0.461141 0.047 Uiso 1 1 calc R U . . .
H26B H 0.737438 -0.066847 0.528937 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3331(4) 0.6183(4) 0.0552(2) 0.0446(13) Uani 1 1 d . . . . .
H7A H 0.392055 0.599398 0.073041 0.054 Uiso 1 1 calc R U . . .
H7B H 0.339132 0.561784 0.042700 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3554(4) 0.8395(3) 0.1825(2) 0.0397(12) Uani 1 1 d . . . . .
C77 C 0.5982(4) -0.2585(3) 0.3404(2) 0.0416(12) Uani 1 1 d . . . . .
H77A H 0.585584 -0.311079 0.371182 0.050 Uiso 1 1 calc R U . . .
H77B H 0.583246 -0.253719 0.298175 0.050 Uiso 1 1 calc R U . . .
C52 C 0.2823(4) 0.6408(3) 0.5694(2) 0.0392(12) Uani 1 1 d . . . . .
H52A H 0.331549 0.584443 0.594100 0.047 Uiso 1 1 calc R U . . .
H52B H 0.243107 0.686311 0.597481 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1522(3) 0.6861(4) 0.0779(2) 0.0445(13) Uani 1 1 d . . . . .
H11A H 0.149580 0.632349 0.067192 0.053 Uiso 1 1 calc R U . . .
H11B H 0.097574 0.710672 0.109946 0.053 Uiso 1 1 calc R U . . .
C60 C 0.6475(4) 0.5680(4) 0.1580(2) 0.0434(13) Uani 1 1 d . . . . .
H60A H 0.593144 0.607082 0.184887 0.052 Uiso 1 1 calc R U . . .
H60B H 0.656440 0.611661 0.117302 0.052 Uiso 1 1 calc R U . . .
O2 O 1.0729(4) -0.0288(4) 0.0902(3) 0.1110(19) Uani 1 1 d . . . . .
C47 C 0.0472(3) 0.7261(3) 0.2759(2) 0.0406(12) Uani 1 1 d . . . . .
H47A H 0.093489 0.728970 0.238512 0.061 Uiso 1 1 calc R U . . .
H47B H -0.015759 0.753377 0.262063 0.061 Uiso 1 1 calc R U . . .
H47C H 0.065070 0.659161 0.298842 0.061 Uiso 1 1 calc R U . . .
C1 C 0.4372(4) 0.8318(4) 0.1281(2) 0.0501(14) Uani 1 1 d . . . . .
H1A H 0.470997 0.765727 0.122340 0.075 Uiso 1 1 calc R U . . .
H1B H 0.481087 0.849687 0.139107 0.075 Uiso 1 1 calc R U . . .
H1C H 0.411401 0.875152 0.088409 0.075 Uiso 1 1 calc R U . . .
C4 C 0.3911(4) 0.7758(3) 0.2475(2) 0.0420(13) Uani 1 1 d . . . . .
H4A H 0.336858 0.777241 0.279267 0.063 Uiso 1 1 calc R U . . .
H4B H 0.427101 0.800180 0.261364 0.063 Uiso 1 1 calc R U . . .
H4C H 0.432028 0.709749 0.242899 0.063 Uiso 1 1 calc R U . . .
C70 C 0.3080(3) 0.3466(4) 0.0198(2) 0.0413(12) Uani 1 1 d . . . . .
H70A H 0.277858 0.414163 -0.003811 0.050 Uiso 1 1 calc R U . . .
H70B H 0.297303 0.306675 -0.000942 0.050 Uiso 1 1 calc R U . . .
C17 C 0.0462(3) 0.3992(4) 0.3554(2) 0.0442(13) Uani 1 1 d . . . . .
H17A H 0.042487 0.461222 0.327597 0.053 Uiso 1 1 calc R U . . .
H17B H 0.000995 0.383869 0.342717 0.053 Uiso 1 1 calc R U . . .
C18 C 0.0187(4) 0.4083(4) 0.4247(3) 0.0485(14) Uani 1 1 d . . . . .
H18A H 0.016796 0.348126 0.451978 0.058 Uiso 1 1 calc R U . . .
H18B H -0.045599 0.461100 0.429034 0.058 Uiso 1 1 calc R U . . .
C27 C 0.8172(4) 0.0090(4) 0.4753(2) 0.0480(14) Uani 1 1 d . . . . .
H27A H 0.788413 0.056395 0.502582 0.058 Uiso 1 1 calc R U . . .
H27B H 0.879078 -0.039862 0.490094 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7565(4) -0.0114(4) 0.0591(2) 0.0528(15) Uani 1 1 d . . . . .
H38A H 0.730919 0.058762 0.053977 0.063 Uiso 1 1 calc R U . . .
H38B H 0.803661 -0.029444 0.021859 0.063 Uiso 1 1 calc R U . . .
C81 C 0.6653(4) -0.1929(4) 0.4233(3) 0.0509(14) Uani 1 1 d . . . . .
H81A H 0.680629 -0.198734 0.465618 0.061 Uiso 1 1 calc R U . . .
H81B H 0.677197 -0.139591 0.392988 0.061 Uiso 1 1 calc R U . . .
C61 C 0.7375(4) 0.5201(4) 0.1925(2) 0.0481(14) Uani 1 1 d . . . . .
H61A H 0.793328 0.486519 0.163929 0.058 Uiso 1 1 calc R U . . .
H61B H 0.747502 0.569835 0.202831 0.058 Uiso 1 1 calc R U . . .
C78 C 0.7053(4) -0.2840(4) 0.3358(3) 0.0506(14) Uani 1 1 d . . . . .
H78A H 0.743841 -0.346809 0.323846 0.061 Uiso 1 1 calc R U . . .
H78B H 0.719756 -0.235034 0.301871 0.061 Uiso 1 1 calc R U . . .
C33 C 0.8076(4) -0.0648(4) 0.1226(2) 0.0517(15) Uani 1 1 d . . . . .
C79 C 0.7321(4) -0.2886(4) 0.4002(3) 0.0513(14) Uani 1 1 d . . . . .
H79A H 0.798738 -0.298670 0.394883 0.062 Uiso 1 1 calc R U . . .
H79B H 0.726159 -0.343416 0.432864 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2962(4) 0.9448(4) 0.1876(3) 0.0628(17) Uani 1 1 d . . . . .
H2A H 0.275397 0.984649 0.145920 0.094 Uiso 1 1 calc R U . . .
H2B H 0.334818 0.966594 0.201146 0.094 Uiso 1 1 calc R U . . .
H2C H 0.240653 0.950327 0.219059 0.094 Uiso 1 1 calc R U . . .
C8 C 0.3238(4) 0.6972(4) -0.0032(3) 0.0557(15) Uani 1 1 d . . . . .
H8A H 0.379026 0.674213 -0.035276 0.067 Uiso 1 1 calc R U . . .
H8B H 0.323440 0.751994 0.008049 0.067 Uiso 1 1 calc R U . . .
C85 C 0.0894(4) 0.0590(4) 0.3550(3) 0.0624(17) Uani 1 1 d . . . . .
H85A H 0.067990 0.028338 0.397621 0.075 Uiso 1 1 calc R U . . .
H85B H 0.083602 0.031885 0.322443 0.075 Uiso 1 1 calc R U . . .
C40 C 0.9079(4) 0.0149(4) 0.1311(3) 0.0576(16) Uani 1 1 d . . . . .
H40 H 0.857426 0.054357 0.156736 0.069 Uiso 1 1 calc R U . . .
C34 C 0.8349(4) -0.1750(4) 0.1359(3) 0.0606(17) Uani 1 1 d . . . . .
H34A H 0.885909 -0.202928 0.102863 0.073 Uiso 1 1 calc R U . . .
H34B H 0.860200 -0.206895 0.177834 0.073 Uiso 1 1 calc R U . . .
C39 C 0.8957(4) -0.0492(5) 0.1117(3) 0.0636(17) Uani 1 1 d . . . . .
H39 H 0.949027 -0.089691 0.088222 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1422(4) 0.7647(4) 0.0186(2) 0.0557(15) Uani 1 1 d . . . . .
H10D H 0.136517 0.821984 0.029782 0.067 Uiso 1 1 calc R U . . .
H10E H 0.083836 0.782726 0.000366 0.067 Uiso 1 1 calc R U . . .
C9 C 0.2305(4) 0.7311(4) -0.0327(2) 0.0595(16) Uani 1 1 d . . . . .
H9A H 0.232796 0.677809 -0.047045 0.071 Uiso 1 1 calc R U . . .
H9B H 0.224429 0.784883 -0.070265 0.071 Uiso 1 1 calc R U . . .
C41 C 0.9969(5) 0.0264(6) 0.1140(3) 0.0669(18) Uani 1 1 d . . . . .
C37 C 0.6763(4) -0.0362(4) 0.0597(3) 0.0611(16) Uani 1 1 d . . . . .
H37A H 0.649638 -0.004699 0.018250 0.073 Uiso 1 1 calc R U . . .
H37B H 0.625243 -0.010956 0.093597 0.073 Uiso 1 1 calc R U . . .
C36 C 0.7106(5) -0.1476(4) 0.0719(3) 0.0746(19) Uani 1 1 d . . . . .
H36A H 0.656606 -0.161531 0.073269 0.090 Uiso 1 1 calc R U . . .
H36B H 0.759038 -0.173030 0.036969 0.090 Uiso 1 1 calc R U . . .
C35 C 0.7531(5) -0.1955(5) 0.1362(3) 0.081(2) Uani 1 1 d . . . . .
H35A H 0.703534 -0.171500 0.171015 0.097 Uiso 1 1 calc R U . . .
H35B H 0.774971 -0.265721 0.144466 0.097 Uiso 1 1 calc R U . . .
C86 C 0.0298(5) 0.1675(5) 0.3417(5) 0.128(4) Uani 1 1 d . . . . .
H86A H 0.027969 0.191961 0.377736 0.193 Uiso 1 1 calc R U . . .
H86B H -0.034822 0.182330 0.336244 0.193 Uiso 1 1 calc R U . . .
H86C H 0.057806 0.197814 0.302718 0.193 Uiso 1 1 calc R U . . .
C44 C 1.0654(6) 0.1333(7) 0.1127(5) 0.126(3) Uani 1 1 d . . . . .
H44A H 1.121283 0.079482 0.132659 0.152 Uiso 1 1 calc R U . . .
H44B H 1.081960 0.145829 0.065783 0.152 Uiso 1 1 calc R U . . .
C102 C 1.0384(9) 0.2183(9) 0.1357(6) 0.212(7) Uani 1 1 d . . . . .
H10F H 0.985167 0.272047 0.114005 0.318 Uiso 1 1 calc R U . . .
H10G H 1.092295 0.234256 0.126810 0.318 Uiso 1 1 calc R U . . .
H10H H 1.019528 0.206139 0.181842 0.318 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
O10 C57 1.237(5) . ?
O9 C48 1.223(5) . ?
O3 C32 1.222(5) . ?
O4 C23 1.239(5) . ?
O5 C14 1.235(5) . ?
O8 C48 1.330(5) . ?
O8 C100 1.477(5) . ?
O11 C66 1.243(5) . ?
O6 C5 1.219(5) . ?
O12 C75 1.219(5) . ?
O7 C5 1.349(5) . ?
O7 C3 1.470(5) . ?
O14 C84 1.355(5) . ?
O14 C85 1.444(6) . ?
O13 C84 1.203(5) . ?
N5 C48 1.337(5) . ?
N5 C49 1.459(5) . ?
N5 H5 0.8600 . ?
N7 C66 1.337(5) . ?
N7 C67 1.471(5) . ?
N7 H7 0.8600 . ?
N2 C14 1.342(5) . ?
N2 C15 1.476(5) . ?
N2 H2 0.8600 . ?
N6 C57 1.347(5) . ?
N6 C58 1.471(5) . ?
N6 H6 0.8600 . ?
N3 C23 1.343(5) . ?
N3 C24 1.458(5) . ?
N3 H3 0.8600 . ?
N1 C5 1.344(6) . ?
N1 C6 1.472(6) . ?
N1 H1 0.8600 . ?
N8 C75 1.348(5) . ?
N8 C76 1.475(5) . ?
N8 H8 0.8600 . ?
N4 C32 1.351(5) . ?
N4 C33 1.485(6) . ?
N4 H4 0.8600 . ?
C57 C56 1.486(6) . ?
O1 C41 1.357(7) . ?
O1 C44 1.449(8) . ?
C49 C55 1.506(6) . ?
C49 C50 1.538(6) . ?
C49 C54 1.552(6) . ?
C23 C22 1.481(6) . ?
C13 C12 1.319(6) . ?
C13 C14 1.475(6) . ?
C13 H13 0.9300 . ?
C56 C55 1.317(6) . ?
C56 H56 0.9300 . ?
C32 C31 1.499(6) . ?
C66 C65 1.481(6) . ?
C58 C64 1.508(6) . ?
C58 C59 1.535(6) . ?
C58 C63 1.555(6) . ?
C22 C21 1.314(6) . ?
C22 H22 0.9300 . ?
C65 C64 1.323(6) . ?
C65 H65 0.9300 . ?
C50 C51 1.531(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C64 H64 0.9300 . ?
C30 C31 1.318(6) . ?
C30 C24 1.507(6) . ?
C30 H30 0.9300 . ?
C54 C53 1.525(6) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 H55 0.9300 . ?
C21 C15 1.502(6) . ?
C21 H21 0.9300 . ?
C24 C29 1.532(6) . ?
C24 C25 1.538(6) . ?
C15 C16 1.541(6) . ?
C15 C20 1.550(6) . ?
C68 C69 1.518(6) . ?
C68 C67 1.546(6) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C67 C73 1.479(6) . ?
C67 C72 1.545(6) . ?
C73 C74 1.323(6) . ?
C73 H73 0.9300 . ?
C63 C62 1.514(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C29 C28 1.522(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C12 C6 1.487(6) . ?
C12 H12 0.9300 . ?
C53 C52 1.522(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C6 C7 1.547(6) . ?
C6 C11 1.552(6) . ?
C82 C83 1.319(6) . ?
C82 C76 1.504(6) . ?
C82 H82 0.9300 . ?
C31 H31 0.9300 . ?
C74 C75 1.487(6) . ?
C74 H74 0.9300 . ?
C76 C77 1.533(6) . ?
C76 C80 1.549(6) . ?
C69 C70 1.537(6) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C20 C19 1.513(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C46 C100 1.519(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C83 C84 1.473(7) . ?
C83 H83 0.9300 . ?
C16 C17 1.532(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C100 C101 1.507(6) . ?
C100 C47 1.503(6) . ?
C28 C27 1.500(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C25 C26 1.524(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C80 C81 1.517(7) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C59 C60 1.508(6) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C72 C71 1.536(6) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C62 C61 1.496(6) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C51 C52 1.508(6) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C71 C70 1.507(6) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C19 C18 1.521(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C26 C27 1.533(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C7 C8 1.467(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 C2 1.508(6) . ?
C3 C1 1.514(7) . ?
C3 C4 1.514(6) . ?
C77 C78 1.525(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C11 C10 1.475(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C60 C61 1.513(6) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
O2 C41 1.210(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C17 C18 1.491(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C38 C37 1.489(7) . ?
C38 C33 1.561(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C81 C79 1.538(7) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C78 C79 1.523(7) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C33 C39 1.477(8) . ?
C33 C34 1.542(7) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C8 C9 1.534(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C85 C86 1.496(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C40 C39 1.317(7) . ?
C40 C41 1.450(8) . ?
C40 H40 0.9300 . ?
C34 C35 1.472(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C39 H39 0.9300 . ?
C10 C9 1.544(7) . ?
C10 H10D 0.9700 . ?
C10 H10E 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C37 C36 1.542(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C36 C35 1.510(8) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C44 C102 1.421(11) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C102 H10H 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C48 O8 C100 121.7(3) . . ?
C5 O7 C3 120.8(4) . . ?
C84 O14 C85 115.9(4) . . ?
C48 N5 C49 124.4(4) . . ?
C48 N5 H5 117.8 . . ?
C49 N5 H5 117.8 . . ?
C66 N7 C67 125.7(4) . . ?
C66 N7 H7 117.2 . . ?
C67 N7 H7 117.2 . . ?
C14 N2 C15 122.4(4) . . ?
C14 N2 H2 118.8 . . ?
C15 N2 H2 118.8 . . ?
C57 N6 C58 126.7(4) . . ?
C57 N6 H6 116.6 . . ?
C58 N6 H6 116.6 . . ?
C23 N3 C24 125.3(4) . . ?
C23 N3 H3 117.4 . . ?
C24 N3 H3 117.4 . . ?
C5 N1 C6 124.6(4) . . ?
C5 N1 H1 117.7 . . ?
C6 N1 H1 117.7 . . ?
C75 N8 C76 122.9(4) . . ?
C75 N8 H8 118.5 . . ?
C76 N8 H8 118.5 . . ?
C32 N4 C33 123.7(4) . . ?
C32 N4 H4 118.2 . . ?
C33 N4 H4 118.2 . . ?
O10 C57 N6 123.9(4) . . ?
O10 C57 C56 121.6(4) . . ?
N6 C57 C56 114.5(4) . . ?
C41 O1 C44 117.3(6) . . ?
O9 C48 O8 125.6(4) . . ?
O9 C48 N5 124.4(4) . . ?
O8 C48 N5 110.0(4) . . ?
N5 C49 C55 112.1(3) . . ?
N5 C49 C50 111.9(4) . . ?
C55 C49 C50 111.6(3) . . ?
N5 C49 C54 106.8(3) . . ?
C55 C49 C54 105.7(3) . . ?
C50 C49 C54 108.4(3) . . ?
O4 C23 N3 123.4(4) . . ?
O4 C23 C22 121.7(4) . . ?
N3 C23 C22 114.9(4) . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C55 C56 C57 120.7(4) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
O3 C32 N4 123.6(4) . . ?
O3 C32 C31 121.1(4) . . ?
N4 C32 C31 115.3(4) . . ?
O11 C66 N7 122.7(4) . . ?
O11 C66 C65 122.2(4) . . ?
N7 C66 C65 115.0(4) . . ?
N6 C58 C64 111.4(4) . . ?
N6 C58 C59 106.4(3) . . ?
C64 C58 C59 109.3(4) . . ?
N6 C58 C63 111.8(4) . . ?
C64 C58 C63 110.1(4) . . ?
C59 C58 C63 107.6(4) . . ?
O5 C14 N2 121.4(4) . . ?
O5 C14 C13 122.2(4) . . ?
N2 C14 C13 116.4(4) . . ?
C21 C22 C23 121.5(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
O6 C5 N1 125.6(4) . . ?
O6 C5 O7 125.3(4) . . ?
N1 C5 O7 109.1(4) . . ?
C64 C65 C66 120.6(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C51 C50 C49 112.8(4) . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50B 109.0 . . ?
C49 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C65 C64 C58 128.6(4) . . ?
C65 C64 H64 115.7 . . ?
C58 C64 H64 115.7 . . ?
C31 C30 C24 128.4(4) . . ?
C31 C30 H30 115.8 . . ?
C24 C30 H30 115.8 . . ?
C53 C54 C49 114.0(4) . . ?
C53 C54 H54A 108.7 . . ?
C49 C54 H54A 108.7 . . ?
C53 C54 H54B 108.7 . . ?
C49 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C56 C55 C49 127.7(4) . . ?
C56 C55 H55 116.1 . . ?
C49 C55 H55 116.1 . . ?
C22 C21 C15 128.0(4) . . ?
C22 C21 H21 116.0 . . ?
C15 C21 H21 116.0 . . ?
N3 C24 C30 111.8(3) . . ?
N3 C24 C29 106.9(3) . . ?
C30 C24 C29 108.4(4) . . ?
N3 C24 C25 109.6(3) . . ?
C30 C24 C25 112.1(3) . . ?
C29 C24 C25 107.9(4) . . ?
N2 C15 C21 111.3(4) . . ?
N2 C15 C16 111.5(4) . . ?
C21 C15 C16 110.9(4) . . ?
N2 C15 C20 107.5(3) . . ?
C21 C15 C20 106.9(4) . . ?
C16 C15 C20 108.4(4) . . ?
C69 C68 C67 112.8(4) . . ?
C69 C68 H68A 109.0 . . ?
C67 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C67 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
N7 C67 C73 112.4(4) . . ?
N7 C67 C72 108.4(3) . . ?
C73 C67 C72 106.9(4) . . ?
N7 C67 C68 109.2(3) . . ?
C73 C67 C68 111.6(4) . . ?
C72 C67 C68 108.1(3) . . ?
C74 C73 C67 128.4(4) . . ?
C74 C73 H73 115.8 . . ?
C67 C73 H73 115.8 . . ?
C62 C63 C58 112.9(4) . . ?
C62 C63 H63A 109.0 . . ?
C58 C63 H63A 109.0 . . ?
C62 C63 H63B 109.0 . . ?
C58 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C28 C29 C24 113.6(4) . . ?
C28 C29 H29A 108.8 . . ?
C24 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C24 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C13 C12 C6 132.9(4) . . ?
C13 C12 H12 113.5 . . ?
C6 C12 H12 113.5 . . ?
C52 C53 C54 110.5(4) . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
N1 C6 C12 113.6(4) . . ?
N1 C6 C7 111.9(4) . . ?
C12 C6 C7 108.2(4) . . ?
N1 C6 C11 106.5(4) . . ?
C12 C6 C11 108.2(4) . . ?
C7 C6 C11 108.3(4) . . ?
C83 C82 C76 126.8(4) . . ?
C83 C82 H82 116.6 . . ?
C76 C82 H82 116.6 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C73 C74 C75 120.3(4) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.9 . . ?
N8 C76 C82 108.3(4) . . ?
N8 C76 C77 113.1(4) . . ?
C82 C76 C77 111.0(4) . . ?
N8 C76 C80 107.6(4) . . ?
C82 C76 C80 108.1(4) . . ?
C77 C76 C80 108.6(4) . . ?
C68 C69 C70 111.1(4) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C19 C20 C15 114.3(4) . . ?
C19 C20 H20A 108.7 . . ?
C15 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
C15 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
O12 C75 N8 124.2(4) . . ?
O12 C75 C74 121.4(4) . . ?
N8 C75 C74 114.3(4) . . ?
C100 C46 H46A 109.5 . . ?
C100 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C100 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C82 C83 C84 121.6(5) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C17 C16 C15 112.3(4) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
O8 C100 C101 102.0(4) . . ?
O8 C100 C47 112.2(4) . . ?
C101 C100 C47 109.9(4) . . ?
O8 C100 C46 108.2(4) . . ?
C101 C100 C46 111.8(4) . . ?
C47 C100 C46 112.3(4) . . ?
O13 C84 O14 122.9(5) . . ?
O13 C84 C83 127.0(5) . . ?
O14 C84 C83 110.1(4) . . ?
C27 C28 C29 111.3(4) . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C29 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C26 C25 C24 114.2(4) . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C81 C80 C76 111.2(4) . . ?
C81 C80 H80A 109.4 . . ?
C76 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C76 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C60 C59 C58 112.8(4) . . ?
C60 C59 H59A 109.0 . . ?
C58 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C58 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C71 C72 C67 114.1(4) . . ?
C71 C72 H72A 108.7 . . ?
C67 C72 H72A 108.7 . . ?
C71 C72 H72B 108.7 . . ?
C67 C72 H72B 108.7 . . ?
H72A C72 H72B 107.6 . . ?
C61 C62 C63 111.5(4) . . ?
C61 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
C61 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
C52 C51 C50 111.4(4) . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C70 C71 C72 112.5(4) . . ?
C70 C71 H71A 109.1 . . ?
C72 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
C72 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C20 C19 C18 111.6(4) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C25 C26 C27 110.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C8 C7 C6 113.8(4) . . ?
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 . . ?
O7 C3 C2 103.1(4) . . ?
O7 C3 C1 109.2(4) . . ?
C2 C3 C1 109.7(4) . . ?
O7 C3 C4 111.8(4) . . ?
C2 C3 C4 110.2(4) . . ?
C1 C3 C4 112.4(4) . . ?
C78 C77 C76 113.0(4) . . ?
C78 C77 H77A 109.0 . . ?
C76 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
C76 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
C51 C52 C53 111.2(4) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C10 C11 C6 114.1(4) . . ?
C10 C11 H11A 108.7 . . ?
C6 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C6 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C59 C60 C61 112.0(4) . . ?
C59 C60 H60A 109.2 . . ?
C61 C60 H60A 109.2 . . ?
C59 C60 H60B 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C100 C47 H47A 109.5 . . ?
C100 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C100 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C71 C70 C69 110.7(4) . . ?
C71 C70 H70A 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 108.1 . . ?
C18 C17 C16 111.1(4) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.6(4) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C28 C27 C26 112.0(4) . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C37 C38 C33 112.4(5) . . ?
C37 C38 H38A 109.1 . . ?
C33 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C33 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C80 C81 C79 112.5(4) . . ?
C80 C81 H81A 109.1 . . ?
C79 C81 H81A 109.1 . . ?
C80 C81 H81B 109.1 . . ?
C79 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C62 C61 C60 110.4(4) . . ?
C62 C61 H61A 109.6 . . ?
C60 C61 H61A 109.6 . . ?
C62 C61 H61B 109.6 . . ?
C60 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
C79 C78 C77 111.2(4) . . ?
C79 C78 H78A 109.4 . . ?
C77 C78 H78A 109.4 . . ?
C79 C78 H78B 109.4 . . ?
C77 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C39 C33 N4 109.3(4) . . ?
C39 C33 C34 110.2(5) . . ?
N4 C33 C34 114.4(5) . . ?
C39 C33 C38 107.5(5) . . ?
N4 C33 C38 106.3(4) . . ?
C34 C33 C38 108.9(4) . . ?
C78 C79 C81 110.2(4) . . ?
C78 C79 H79A 109.6 . . ?
C81 C79 H79A 109.6 . . ?
C78 C79 H79B 109.6 . . ?
C81 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C8 C9 110.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O14 C85 C86 107.0(4) . . ?
O14 C85 H85A 110.3 . . ?
C86 C85 H85A 110.3 . . ?
O14 C85 H85B 110.3 . . ?
C86 C85 H85B 110.3 . . ?
H85A C85 H85B 108.6 . . ?
C39 C40 C41 122.5(6) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C35 C34 C33 113.4(5) . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C40 C39 C33 127.9(5) . . ?
C40 C39 H39 116.0 . . ?
C33 C39 H39 116.0 . . ?
C11 C10 C9 110.8(4) . . ?
C11 C10 H10D 109.5 . . ?
C9 C10 H10D 109.5 . . ?
C11 C10 H10E 109.5 . . ?
C9 C10 H10E 109.5 . . ?
H10D C10 H10E 108.1 . . ?
C8 C9 C10 110.0(4) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O2 C41 O1 123.6(6) . . ?
O2 C41 C40 126.1(7) . . ?
O1 C41 C40 110.3(6) . . ?
C38 C37 C36 111.9(5) . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C35 C36 C37 108.5(5) . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C34 C35 C36 111.3(6) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C102 C44 O1 108.1(8) . . ?
C102 C44 H44A 110.1 . . ?
O1 C44 H44A 110.1 . . ?
C102 C44 H44B 110.1 . . ?
O1 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
C44 C102 H10F 109.5 . . ?
C44 C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C44 C102 H10H 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?

_refine_diff_density_max         0.641
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071



