# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1819497'
_audit_update_record             
;
2018-01-26 deposited with the CCDC.
2018-03-07 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         'C52 H50 N2 O4, C52 H52 N2 O4'
_chemical_formula_sum            'C104 H102 N4 O8'
_chemical_formula_weight         1535.90

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

_space_group_crystal_system      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                   13.3247(7)
_cell_length_b                   16.6349(9)
_cell_length_c                   19.0232(8)
_cell_angle_alpha                93.227(3)
_cell_angle_beta                 97.302(3)
_cell_angle_gamma                103.143(3)
_cell_volume                     4057.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8617
_cell_measurement_theta_min      3.44
_cell_measurement_theta_max      66.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.618
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35999
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         65.132
_diffrn_reflns_theta_full        65.132
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.951
_reflns_number_total             13185
_reflns_number_gt                7258
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13185
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     1011
_refine_ls_R_factor_all          0.1758
_refine_ls_R_factor_gt           0.0976
_refine_ls_wR_factor_ref         0.2647
_refine_ls_wR_factor_gt          0.2346
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.365
_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 0.5565(3) 0.7176(2) 0.78274(19) 0.0474(10) Uani 1 1 d . U . . .
N1 N 0.6062(3) 0.3406(2) 0.6650(2) 0.0303(9) Uani 1 1 d . U . . .
C1 C 0.5556(4) 0.6700(3) 0.7304(3) 0.0359(12) Uani 1 1 d . U . . .
O2 O 0.7779(2) 0.3975(2) 0.69288(18) 0.0357(8) Uani 1 1 d . U . . .
N2 N 0.5093(3) 0.6864(3) 0.6650(2) 0.0395(10) Uani 1 1 d . U . . .
C2 C 0.6123(3) 0.6047(3) 0.7380(3) 0.0319(11) Uani 1 1 d . U . . .
O3 O 0.4361(2) 0.2744(2) 0.63616(18) 0.0386(8) Uani 1 1 d . U . . .
N3 N 0.4788(3) 0.3036(2) 0.8189(2) 0.0331(10) Uani 1 1 d . U . . .
C3 C 0.5954(3) 0.5283(3) 0.6958(2) 0.0269(10) Uani 1 1 d . U . . .
O4 O 0.4611(3) 0.6737(2) 0.5460(2) 0.0432(9) Uani 1 1 d . U . . .
N4 N 0.3464(3) 0.6340(2) 0.8461(2) 0.0347(10) Uani 1 1 d . U . . .
C4 C 0.5144(3) 0.4986(3) 0.6368(2) 0.0285(10) Uani 1 1 d . U . . .
O5 O 0.2980(3) 0.6394(2) 0.7282(2) 0.0433(9) Uani 1 1 d . U . . .
C5 C 0.4635(3) 0.5476(3) 0.5948(2) 0.0308(11) Uani 1 1 d . U . . .
O6 O 0.4214(3) 0.6668(2) 0.95953(18) 0.0409(9) Uani 1 1 d . U . . .
C6 C 0.4804(3) 0.6386(3) 0.5984(3) 0.0341(11) Uani 1 1 d . U . . .
O7 O 0.3095(2) 0.2366(2) 0.79017(18) 0.0375(8) Uani 1 1 d . U . . .
C7 C 0.6710(3) 0.4861(3) 0.7211(2) 0.0287(10) Uani 1 1 d . U . . .
O8 O 0.6506(2) 0.3587(2) 0.84909(18) 0.0360(8) Uani 1 1 d . U . . .
C8 C 0.6894(4) 0.4081(3) 0.6908(2) 0.0316(11) Uani 1 1 d . U . . .
C9 C 0.4736(3) 0.4145(3) 0.6127(3) 0.0306(10) Uani 1 1 d . U . . .
C10 C 0.5011(4) 0.3407(3) 0.6399(2) 0.0310(11) Uani 1 1 d . U . . .
C11 C 0.3945(3) 0.4101(3) 0.5544(2) 0.0300(11) Uani 1 1 d . U . . .
C12 C 0.3898(3) 0.4949(3) 0.5414(2) 0.0315(11) Uani 1 1 d . U . . .
C13 C 0.3231(3) 0.5187(3) 0.4887(2) 0.0326(11) Uani 1 1 d . U . . .
H13 H 0.330264 0.576795 0.488769 0.039 Uiso 1 1 calc R U . . .
C14 C 0.2479(4) 0.4716(3) 0.4362(3) 0.0357(12) Uani 1 1 d . U . . .
H14 H 0.210668 0.502526 0.406725 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2180(4) 0.3861(3) 0.4196(3) 0.0365(12) Uani 1 1 d . U . . .
C16 C 0.2610(4) 0.3277(3) 0.4559(3) 0.0385(12) Uani 1 1 d . U . . .
H16 H 0.233092 0.271955 0.436714 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3364(3) 0.3373(3) 0.5144(3) 0.0353(12) Uani 1 1 d . U . . .
H17 H 0.351239 0.287385 0.529823 0.042 Uiso 1 1 calc R U . . .
C18 C 0.1351(4) 0.3539(3) 0.3569(3) 0.0366(12) Uani 1 1 d . U . . .
C19 C 0.0521(4) 0.3911(4) 0.3425(3) 0.0431(13) Uani 1 1 d . U . . .
H19 H 0.048131 0.437674 0.372350 0.052 Uiso 1 1 calc R U . . .
C20 C -0.0249(4) 0.3608(4) 0.2851(3) 0.0488(14) Uani 1 1 d . U . . .
H20 H -0.082610 0.385361 0.276838 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0182(4) 0.2954(4) 0.2400(3) 0.0531(15) Uani 1 1 d . U . . .
H21 H -0.069122 0.276712 0.199174 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0628(4) 0.2569(4) 0.2543(3) 0.0478(14) Uani 1 1 d . U . . .
H22 H 0.065598 0.209864 0.224600 0.057 Uiso 1 1 calc R U . . .
C23 C 0.1402(4) 0.2868(3) 0.3118(3) 0.0426(13) Uani 1 1 d . U . . .
H23 H 0.196868 0.261180 0.320419 0.051 Uiso 1 1 calc R U . . .
C24 C 0.7383(3) 0.5358(3) 0.7788(2) 0.0287(10) Uani 1 1 d . U . . .
C25 C 0.8261(3) 0.5168(3) 0.8165(2) 0.0326(11) Uani 1 1 d . U . . .
H25 H 0.838651 0.464843 0.801885 0.039 Uiso 1 1 calc R U . . .
C26 C 0.8970(3) 0.5625(3) 0.8718(3) 0.0347(12) Uani 1 1 d . U . . .
H26 H 0.952598 0.537980 0.887706 0.042 Uiso 1 1 calc R U . . .
C27 C 0.9008(4) 0.6384(3) 0.9082(3) 0.0333(11) Uani 1 1 d . U . . .
C28 C 0.8255(4) 0.6846(3) 0.8970(3) 0.0363(12) Uani 1 1 d . U . . .
H28 H 0.836527 0.732583 0.929216 0.044 Uiso 1 1 calc R U . . .
C29 C 0.7376(4) 0.6718(3) 0.8468(3) 0.0348(12) Uani 1 1 d . U . . .
H29 H 0.697654 0.712080 0.850272 0.042 Uiso 1 1 calc R U . . .
C30 C 0.6981(3) 0.6093(3) 0.7918(3) 0.0315(11) Uani 1 1 d . U . . .
C31 C 0.9932(3) 0.6738(3) 0.9633(3) 0.0342(11) Uani 1 1 d . U . . .
C32 C 1.0338(4) 0.6241(3) 1.0094(3) 0.0392(12) Uani 1 1 d . U . . .
H32 H 1.001655 0.566566 1.006455 0.047 Uiso 1 1 calc R U . . .
C33 C 1.1204(4) 0.6564(4) 1.0599(3) 0.0444(13) Uani 1 1 d . U . . .
H33 H 1.147363 0.621179 1.090934 0.053 Uiso 1 1 calc R U . . .
C34 C 1.1676(4) 0.7404(4) 1.0649(3) 0.0526(15) Uani 1 1 d . U . . .
H34 H 1.227409 0.762937 1.099060 0.063 Uiso 1 1 calc R U . . .
C35 C 1.1272(4) 0.7902(4) 1.0202(3) 0.0541(15) Uani 1 1 d . U . . .
H35 H 1.158800 0.847871 1.023986 0.065 Uiso 1 1 calc R U . . .
C36 C 1.0404(4) 0.7578(3) 0.9693(3) 0.0456(13) Uani 1 1 d . U . . .
H36 H 1.013451 0.793314 0.938483 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4815(4) 0.7683(3) 0.6646(3) 0.0447(13) Uani 1 1 d . U . . .
H37A H 0.455567 0.779809 0.709697 0.054 Uiso 1 1 calc R U . . .
H37B H 0.424451 0.765646 0.625124 0.054 Uiso 1 1 calc R U . . .
C38 C 0.5714(4) 0.8378(3) 0.6562(4) 0.0576(16) Uani 1 1 d . U . . .
H38A H 0.583698 0.835815 0.605954 0.069 Uiso 1 1 calc R U . . .
H38B H 0.634841 0.830597 0.685884 0.069 Uiso 1 1 calc R U . . .
C39 C 0.5523(5) 0.9229(4) 0.6779(4) 0.0667(18) Uani 1 1 d . U . . .
H39A H 0.543046 0.924917 0.728696 0.080 Uiso 1 1 calc R U . . .
H39B H 0.615469 0.965995 0.673339 0.080 Uiso 1 1 calc R U . . .
C40 C 0.4608(6) 0.9447(4) 0.6363(4) 0.073(2) Uani 1 1 d . U . . .
H40A H 0.398530 0.898831 0.635694 0.088 Uiso 1 1 calc R U . . .
H40B H 0.473757 0.950613 0.586499 0.088 Uiso 1 1 calc R U . . .
C41 C 0.4389(6) 1.0242(4) 0.6663(5) 0.079(2) Uani 1 1 d . U . . .
H41A H 0.499661 1.069778 0.662408 0.095 Uiso 1 1 calc R U . . .
H41B H 0.435718 1.019669 0.717732 0.095 Uiso 1 1 calc R U . . .
C42 C 0.3421(7) 1.0504(5) 0.6349(5) 0.096(2) Uani 1 1 d . U . . .
H42A H 0.280467 1.003918 0.634392 0.116 Uiso 1 1 calc R U . . .
H42B H 0.332891 1.097547 0.665567 0.116 Uiso 1 1 calc R U . . .
C43 C 0.3477(7) 1.0750(5) 0.5618(5) 0.099(3) Uani 1 1 d . U . . .
H43A H 0.350702 1.026882 0.529758 0.118 Uiso 1 1 calc R U . . .
H43B H 0.411521 1.119067 0.561169 0.118 Uiso 1 1 calc R U . . .
C44 C 0.2506(7) 1.1071(5) 0.5355(6) 0.114(3) Uani 1 1 d . U . . .
H44A H 0.243887 1.108786 0.483743 0.170 Uiso 1 1 calc R U . . .
H44B H 0.258106 1.163015 0.558101 0.170 Uiso 1 1 calc R U . . .
H44C H 0.188397 1.070008 0.548047 0.170 Uiso 1 1 calc R U . . .
C45 C 0.6329(4) 0.2593(3) 0.6578(3) 0.0370(12) Uani 1 1 d . U . . .
H45A H 0.572658 0.215199 0.665579 0.044 Uiso 1 1 calc R U . . .
H45B H 0.692025 0.258385 0.694739 0.044 Uiso 1 1 calc R U . . .
C46 C 0.6618(5) 0.2422(3) 0.5855(3) 0.0465(14) Uani 1 1 d . U . . .
H46A H 0.721125 0.287228 0.577855 0.056 Uiso 1 1 calc R U . . .
H46B H 0.602234 0.243137 0.549009 0.056 Uiso 1 1 calc R U . . .
C47 C 0.6916(5) 0.1591(4) 0.5749(3) 0.0508(15) Uani 1 1 d . U . . .
H47A H 0.632006 0.113913 0.581947 0.061 Uiso 1 1 calc R U . . .
H47B H 0.704864 0.151099 0.525266 0.061 Uiso 1 1 calc R U . . .
C48 C 0.7870(5) 0.1523(4) 0.6250(4) 0.069(2) Uani 1 1 d . U . . .
H48A H 0.770216 0.152117 0.674222 0.082 Uiso 1 1 calc R U . . .
H48B H 0.843781 0.201896 0.623093 0.082 Uiso 1 1 calc R U . . .
C49 C 0.8255(5) 0.0750(4) 0.6075(4) 0.073(2) Uani 1 1 d . U . . .
H49A H 0.767724 0.025347 0.606589 0.088 Uiso 1 1 calc R U . . .
H49B H 0.847039 0.076829 0.559629 0.088 Uiso 1 1 calc R U . . .
C50 C 0.9169(8) 0.0676(6) 0.6616(6) 0.133(4) Uani 1 1 d . U . . .
C51 C 0.9754(9) -0.0043(6) 0.6308(7) 0.137(4) Uani 1 1 d . U . . .
H51A H 0.968554 -0.011011 0.578210 0.164 Uiso 1 1 calc R U . . .
H51B H 1.049109 0.004090 0.652311 0.164 Uiso 1 1 calc R U . . .
C52 C 0.9106(11) -0.0640(9) 0.6580(8) 0.179(5) Uani 1 1 d . U . . .
H52A H 0.873517 -0.039025 0.691244 0.269 Uiso 1 1 calc R U . . .
H52B H 0.950414 -0.099121 0.683206 0.269 Uiso 1 1 calc R U . . .
H52C H 0.860168 -0.097806 0.619466 0.269 Uiso 1 1 calc R U . . .
C53 C 0.2569(3) 0.4592(3) 0.7039(2) 0.0322(11) Uani 1 1 d . U . . .
C54 C 0.3273(3) 0.5982(3) 0.7747(3) 0.0334(11) Uani 1 1 d . U . . .
C55 C 0.3269(3) 0.5106(3) 0.7593(2) 0.0303(10) Uani 1 1 d . U . . .
C56 C 0.3828(3) 0.4607(3) 0.7986(2) 0.0276(10) Uani 1 1 d . U . . .
C57 C 0.4652(3) 0.4894(3) 0.8565(2) 0.0296(11) Uani 1 1 d . U . . .
C58 C 0.4815(3) 0.5634(3) 0.9012(2) 0.0298(11) Uani 1 1 d . U . . .
C59 C 0.4159(4) 0.6228(3) 0.9048(3) 0.0332(11) Uani 1 1 d . U . . .
C60 C 0.1905(4) 0.4841(3) 0.6499(2) 0.0357(12) Uani 1 1 d . U . . .
H60 H 0.197767 0.542265 0.650128 0.043 Uiso 1 1 calc R U . . .
C61 C 0.1164(4) 0.4370(3) 0.5967(3) 0.0366(12) Uani 1 1 d . U . . .
H61 H 0.083202 0.468514 0.565277 0.044 Uiso 1 1 calc R U . . .
C62 C 0.0816(4) 0.3507(3) 0.5810(3) 0.0361(12) Uani 1 1 d . U . . .
C63 C 0.1238(4) 0.2929(3) 0.6172(3) 0.0383(12) Uani 1 1 d . U . . .
H63 H 0.091693 0.236891 0.600543 0.046 Uiso 1 1 calc R U . . .
C64 C 0.2040(4) 0.3025(3) 0.6729(3) 0.0357(12) Uani 1 1 d . U . . .
H64 H 0.220622 0.252249 0.685892 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2649(3) 0.3737(3) 0.7133(2) 0.0304(11) Uani 1 1 d . U . . .
C66 C 0.3456(3) 0.3772(3) 0.7698(2) 0.0287(10) Uani 1 1 d . U . . .
C67 C 0.3740(4) 0.3034(3) 0.7947(2) 0.0303(11) Uani 1 1 d . U . . .
C68 C 0.5620(3) 0.3703(3) 0.8458(2) 0.0304(11) Uani 1 1 d . U . . .
C69 C 0.5448(3) 0.4487(3) 0.8762(2) 0.0280(10) Uani 1 1 d . U . . .
C70 C 0.8614(4) 0.6200(3) 1.1291(3) 0.0339(11) Uani 1 1 d . U . . .
C71 C 0.5727(3) 0.5689(3) 0.9515(2) 0.0300(11) Uani 1 1 d . U . . .
C72 C 0.6177(3) 0.6328(3) 1.0046(2) 0.0309(11) Uani 1 1 d . U . . .
H72 H 0.582339 0.676196 1.006833 0.037 Uiso 1 1 calc R U . . .
C73 C 0.7748(3) 0.5919(3) 1.0691(2) 0.0312(11) Uani 1 1 d . U . . .
C74 C 0.7688(3) 0.5164(3) 1.0306(3) 0.0335(11) Uani 1 1 d . U . . .
H74 H 0.820757 0.488547 1.047262 0.040 Uiso 1 1 calc R U . . .
C75 C 0.6993(3) 0.4755(3) 0.9720(2) 0.0306(11) Uani 1 1 d . U . . .
H75 H 0.712746 0.425066 0.954295 0.037 Uiso 1 1 calc R U . . .
C76 C 0.6128(3) 0.4965(3) 0.9348(2) 0.0289(10) Uani 1 1 d . U . . .
C77 C 0.8983(4) 0.5637(3) 1.1701(3) 0.0364(12) Uani 1 1 d . U . . .
H77 H 0.866869 0.506207 1.160107 0.044 Uiso 1 1 calc R U . . .
C78 C 0.9803(4) 0.5896(4) 1.2253(3) 0.0410(12) Uani 1 1 d . U . . .
H78 H 1.004495 0.550164 1.252998 0.049 Uiso 1 1 calc R U . . .
C79 C 1.0263(4) 0.6725(4) 1.2398(3) 0.0470(14) Uani 1 1 d . U . . .
H79 H 1.082287 0.690261 1.277690 0.056 Uiso 1 1 calc R U . . .
C80 C 0.9922(4) 0.7301(4) 1.2000(3) 0.0489(14) Uani 1 1 d . U . . .
H80 H 1.024861 0.787296 1.210063 0.059 Uiso 1 1 calc R U . . .
C81 C 0.9095(4) 0.7040(3) 1.1449(3) 0.0404(12) Uani 1 1 d . U . . .
H81 H 0.885451 0.743864 1.117693 0.048 Uiso 1 1 calc R U . . .
C82 C -0.0059(4) 0.3194(3) 0.5226(3) 0.0380(12) Uani 1 1 d . U . . .
C83 C -0.0868(4) 0.3600(3) 0.5088(3) 0.0419(13) Uani 1 1 d . U . . .
H83 H -0.086076 0.408468 0.538015 0.050 Uiso 1 1 calc R U . . .
C84 C -0.1676(4) 0.3312(4) 0.4538(3) 0.0472(14) Uani 1 1 d . U . . .
H84 H -0.222121 0.359320 0.445822 0.057 Uiso 1 1 calc R U . . .
C85 C -0.1690(4) 0.2614(4) 0.4103(3) 0.0498(15) Uani 1 1 d . U . . .
H85 H -0.224175 0.241833 0.372195 0.060 Uiso 1 1 calc R U . . .
C86 C -0.0907(4) 0.2204(4) 0.4221(3) 0.0528(15) Uani 1 1 d . U . . .
H86 H -0.091917 0.172473 0.392033 0.063 Uiso 1 1 calc R U . . .
C87 C -0.0094(4) 0.2488(3) 0.4781(3) 0.0447(14) Uani 1 1 d . U . . .
H87 H 0.044184 0.219787 0.486079 0.054 Uiso 1 1 calc R U . . .
C88 C 0.5023(4) 0.2207(3) 0.8173(3) 0.0420(13) Uani 1 1 d . U . . .
H88A H 0.573133 0.225372 0.804693 0.050 Uiso 1 1 calc R U . . .
H88B H 0.452320 0.183063 0.780015 0.050 Uiso 1 1 calc R U . . .
C89 C 0.4962(6) 0.1842(4) 0.8877(4) 0.072(2) Uani 1 1 d . U . . .
H89A H 0.552327 0.218876 0.923315 0.087 Uiso 1 1 calc R U . . .
H89B H 0.428977 0.187621 0.903129 0.087 Uiso 1 1 calc R U . . .
C90 C 0.5051(8) 0.0990(5) 0.8884(6) 0.119(3) Uani 1 1 d . U . . .
H90A H 0.470067 0.075270 0.927958 0.142 Uiso 1 1 calc R U . . .
H90B H 0.464229 0.068722 0.843776 0.142 Uiso 1 1 calc R U . . .
C91 C 0.5945(7) 0.0817(5) 0.8943(6) 0.121(3) Uani 1 1 d . U . . .
H91A H 0.637643 0.116680 0.936101 0.145 Uiso 1 1 calc R U . . .
H91B H 0.626392 0.100600 0.852070 0.145 Uiso 1 1 calc R U . . .
C92 C 0.6081(6) -0.0112(5) 0.9025(5) 0.094(3) Uani 1 1 d . U . . .
H92A H 0.597928 -0.025846 0.951212 0.112 Uiso 1 1 calc R U . . .
H92B H 0.553704 -0.050171 0.868655 0.112 Uiso 1 1 calc R U . . .
C93 C 0.7090(6) -0.0202(5) 0.8892(5) 0.093(2) Uani 1 1 d . U . . .
H93A H 0.761955 0.012897 0.927486 0.111 Uiso 1 1 calc R U . . .
H93B H 0.723167 0.003602 0.843878 0.111 Uiso 1 1 calc R U . . .
C94 C 0.7226(7) -0.1062(5) 0.8848(5) 0.096(3) Uani 1 1 d . U . . .
H94A H 0.795286 -0.106600 0.879021 0.115 Uiso 1 1 calc R U . . .
H94B H 0.675497 -0.139698 0.843792 0.115 Uiso 1 1 calc R U . . .
C95 C 0.6951(11) -0.1425(8) 0.9569(7) 0.165(5) Uani 1 1 d . U . . .
H95A H 0.639397 -0.119690 0.972957 0.247 Uiso 1 1 calc R U . . .
H95B H 0.756993 -0.127283 0.993124 0.247 Uiso 1 1 calc R U . . .
H95C H 0.671804 -0.203004 0.949303 0.247 Uiso 1 1 calc R U . . .
C96 C 0.2969(4) 0.7042(3) 0.8585(3) 0.0466(14) Uani 1 1 d . U . . .
H96A H 0.271265 0.700611 0.905168 0.056 Uiso 1 1 calc R U . . .
H96B H 0.235800 0.698553 0.821465 0.056 Uiso 1 1 calc R U . . .
C97 C 0.3698(5) 0.7896(3) 0.8577(4) 0.0609(17) Uani 1 1 d . U . . .
H97A H 0.431121 0.796200 0.894747 0.073 Uiso 1 1 calc R U . . .
H97B H 0.394625 0.794565 0.810922 0.073 Uiso 1 1 calc R U . . .
C98 C 0.3126(9) 0.8567(6) 0.8716(6) 0.136(4) Uani 1 1 d D U . . .
H98A H 0.258783 0.834751 0.901515 0.163 Uiso 1 1 calc R U . . .
H98B H 0.363063 0.903773 0.900241 0.163 Uiso 1 1 calc R U . . .
C99 C 0.2640(10) 0.8883(8) 0.8132(7) 0.180(5) Uani 1 1 d D U . . .
H99A H 0.212811 0.840832 0.785749 0.216 Uiso 1 1 calc R U . . .
H99B H 0.318036 0.907492 0.782649 0.216 Uiso 1 1 calc R U . . .
C100 C 0.2100(12) 0.9549(9) 0.8212(9) 0.197(6) Uani 1 1 d . U . . .
H10F H 0.267869 1.004787 0.823741 0.236 Uiso 1 1 calc R U . . .
H10G H 0.170438 0.951899 0.773072 0.236 Uiso 1 1 calc R U . . .
C101 C 0.1512(14) 0.9801(10) 0.8593(10) 0.212(6) Uani 1 1 d . U . . .
H10A H 0.187892 0.986168 0.908632 0.254 Uiso 1 1 calc R U . . .
H10B H 0.089517 0.933291 0.857156 0.254 Uiso 1 1 calc R U . . .
C102 C 0.1099(10) 1.0542(7) 0.8520(8) 0.155(4) Uani 1 1 d . U . . .
H10W H 0.073087 1.052125 0.803072 0.186 Uiso 1 1 calc R U . . .
H10T H 0.168331 1.104103 0.859647 0.186 Uiso 1 1 calc R U . . .
C103 C 0.0361(12) 1.0605(10) 0.9046(9) 0.211(6) Uani 1 1 d . U . . .
H10C H 0.000352 1.104488 0.892948 0.317 Uiso 1 1 calc R U . . .
H10D H 0.075160 1.073514 0.952660 0.317 Uiso 1 1 calc R U . . .
H10E H -0.015428 1.007614 0.902354 0.317 Uiso 1 1 calc R U . . .
C104 C 0.7054(3) 0.6430(3) 1.0546(2) 0.0324(11) Uani 1 1 d . U . . .
H104 H 0.721722 0.693462 1.084247 0.039 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 1.233(6) . ?
N1 C8 1.401(6) . ?
N1 C10 1.422(6) . ?
N1 C45 1.477(6) . ?
C1 N2 1.388(7) . ?
C1 C2 1.460(6) . ?
O2 C8 1.227(5) . ?
N2 C6 1.416(6) . ?
N2 C37 1.491(6) . ?
C2 C30 1.419(6) . ?
C2 C3 1.421(6) . ?
O3 C10 1.231(6) . ?
N3 C68 1.398(6) . ?
N3 C67 1.413(6) . ?
N3 C88 1.481(6) . ?
C3 C7 1.405(6) . ?
C3 C4 1.435(6) . ?
O4 C6 1.213(6) . ?
N4 C59 1.407(6) . ?
N4 C54 1.418(6) . ?
N4 C96 1.489(6) . ?
C4 C5 1.397(7) . ?
C4 C9 1.408(6) . ?
O5 C54 1.228(6) . ?
C5 C12 1.421(6) . ?
C5 C6 1.475(7) . ?
O6 C59 1.225(5) . ?
O7 C67 1.232(5) . ?
C7 C24 1.416(6) . ?
C7 C8 1.474(6) . ?
O8 C68 1.234(5) . ?
C9 C11 1.415(6) . ?
C9 C10 1.462(7) . ?
C11 C17 1.401(6) . ?
C11 C12 1.462(7) . ?
C12 C13 1.387(7) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(7) . ?
C15 C18 1.501(7) . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.388(7) . ?
C18 C19 1.390(7) . ?
C19 C20 1.385(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(7) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.401(6) . ?
C24 C30 1.462(6) . ?
C25 C26 1.381(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(6) . ?
C27 C31 1.495(6) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9500 . ?
C31 C32 1.381(7) . ?
C31 C36 1.389(7) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.496(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.538(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.494(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.514(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.517(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.479(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.545(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.532(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.518(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.525(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.524(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.686(13) . ?
C51 C52 1.335(16) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C60 1.412(7) . ?
C53 C55 1.414(6) . ?
C53 C65 1.469(7) . ?
C54 C55 1.469(7) . ?
C55 C56 1.418(7) . ?
C56 C66 1.418(6) . ?
C56 C57 1.430(6) . ?
C57 C69 1.406(6) . ?
C57 C58 1.413(6) . ?
C58 C71 1.430(6) . ?
C58 C59 1.464(6) . ?
C60 C61 1.385(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.406(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.391(7) . ?
C62 C82 1.481(6) . ?
C63 C64 1.381(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.398(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.408(6) . ?
C66 C67 1.451(7) . ?
C68 C69 1.474(6) . ?
C69 C76 1.419(6) . ?
C70 C77 1.385(7) . ?
C70 C81 1.397(7) . ?
C70 C73 1.488(6) . ?
C71 C72 1.395(6) . ?
C71 C76 1.459(6) . ?
C72 C104 1.380(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.398(6) . ?
C73 C104 1.405(6) . ?
C74 C75 1.388(6) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(6) . ?
C75 H75 0.9500 . ?
C77 C78 1.389(7) . ?
C77 H77 0.9500 . ?
C78 C79 1.372(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.374(8) . ?
C79 H79 0.9500 . ?
C80 C81 1.393(7) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.397(7) . ?
C82 C83 1.403(7) . ?
C83 C84 1.381(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.382(8) . ?
C84 H84 0.9500 . ?
C85 C86 1.373(8) . ?
C85 H85 0.9500 . ?
C86 C87 1.397(7) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.506(9) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.450(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.281(11) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.609(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.439(10) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.481(10) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.581(15) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.529(8) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.517(11) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.403(9) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.464(15) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.253(19) . ?
C100 H10F 0.9900 . ?
C100 H10G 0.9900 . ?
C101 C102 1.466(16) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 C103 1.505(18) . ?
C102 H10W 0.9900 . ?
C102 H10T 0.9900 . ?
C103 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C104 H104 0.9500 . ?

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
C8 N1 C10 128.6(4) . . ?
C8 N1 C45 115.7(4) . . ?
C10 N1 C45 115.6(4) . . ?
O1 C1 N2 117.8(4) . . ?
O1 C1 C2 119.4(4) . . ?
N2 C1 C2 122.4(4) . . ?
C1 N2 C6 131.9(4) . . ?
C1 N2 C37 114.6(4) . . ?
C6 N2 C37 113.5(4) . . ?
C30 C2 C3 107.8(4) . . ?
C30 C2 C1 123.3(4) . . ?
C3 C2 C1 128.8(4) . . ?
C68 N3 C67 129.2(4) . . ?
C68 N3 C88 115.9(4) . . ?
C67 N3 C88 114.9(4) . . ?
C7 C3 C2 109.2(4) . . ?
C7 C3 C4 125.2(4) . . ?
C2 C3 C4 125.6(4) . . ?
C59 N4 C54 130.9(4) . . ?
C59 N4 C96 113.8(4) . . ?
C54 N4 C96 114.6(4) . . ?
C5 C4 C9 109.5(4) . . ?
C5 C4 C3 125.9(4) . . ?
C9 C4 C3 124.5(4) . . ?
C4 C5 C12 108.5(4) . . ?
C4 C5 C6 129.5(4) . . ?
C12 C5 C6 121.9(4) . . ?
O4 C6 N2 118.1(5) . . ?
O4 C6 C5 121.3(4) . . ?
N2 C6 C5 120.3(5) . . ?
C3 C7 C24 108.4(4) . . ?
C3 C7 C8 128.5(4) . . ?
C24 C7 C8 122.8(4) . . ?
O2 C8 N1 117.6(4) . . ?
O2 C8 C7 121.1(4) . . ?
N1 C8 C7 121.0(4) . . ?
C4 C9 C11 107.9(4) . . ?
C4 C9 C10 129.6(4) . . ?
C11 C9 C10 122.4(4) . . ?
O3 C10 N1 117.1(4) . . ?
O3 C10 C9 121.4(4) . . ?
N1 C10 C9 121.1(4) . . ?
C17 C11 C9 125.7(4) . . ?
C17 C11 C12 126.8(4) . . ?
C9 C11 C12 107.4(4) . . ?
C13 C12 C5 127.1(5) . . ?
C13 C12 C11 126.4(4) . . ?
C5 C12 C11 106.5(4) . . ?
C12 C13 C14 130.7(5) . . ?
C12 C13 H13 114.7 . . ?
C14 C13 H13 114.7 . . ?
C13 C14 C15 130.3(5) . . ?
C13 C14 H14 114.8 . . ?
C15 C14 H14 114.8 . . ?
C14 C15 C16 125.2(4) . . ?
C14 C15 C18 117.4(5) . . ?
C16 C15 C18 117.4(5) . . ?
C17 C16 C15 131.2(5) . . ?
C17 C16 H16 114.4 . . ?
C15 C16 H16 114.4 . . ?
C16 C17 C11 129.4(5) . . ?
C16 C17 H17 115.3 . . ?
C11 C17 H17 115.3 . . ?
C23 C18 C19 118.7(5) . . ?
C23 C18 C15 120.6(4) . . ?
C19 C18 C15 120.7(4) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.7(5) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?
C25 C24 C7 125.8(4) . . ?
C25 C24 C30 127.0(4) . . ?
C7 C24 C30 107.2(4) . . ?
C26 C25 C24 129.4(4) . . ?
C26 C25 H25 115.3 . . ?
C24 C25 H25 115.3 . . ?
C25 C26 C27 131.0(4) . . ?
C25 C26 H26 114.5 . . ?
C27 C26 H26 114.5 . . ?
C26 C27 C28 125.3(4) . . ?
C26 C27 C31 117.4(4) . . ?
C28 C27 C31 117.3(4) . . ?
C29 C28 C27 130.5(4) . . ?
C29 C28 H28 114.7 . . ?
C27 C28 H28 114.7 . . ?
C28 C29 C30 130.4(4) . . ?
C28 C29 H29 114.8 . . ?
C30 C29 H29 114.8 . . ?
C29 C30 C2 126.9(4) . . ?
C29 C30 C24 125.9(4) . . ?
C2 C30 C24 107.2(4) . . ?
C32 C31 C36 118.4(4) . . ?
C32 C31 C27 121.2(5) . . ?
C36 C31 C27 120.4(5) . . ?
C31 C32 C33 121.3(5) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.0(6) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.2(5) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
N2 C37 C38 112.9(4) . . ?
N2 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
N2 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 C39 112.1(5) . . ?
C37 C38 H38A 109.2 . . ?
C39 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C39 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 115.9(5) . . ?
C40 C39 H39A 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C41 112.9(6) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C40 C41 C42 119.5(7) . . ?
C40 C41 H41A 107.4 . . ?
C42 C41 H41A 107.4 . . ?
C40 C41 H41B 107.4 . . ?
C42 C41 H41B 107.4 . . ?
H41A C41 H41B 107.0 . . ?
C43 C42 C41 112.3(8) . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C44 109.4(8) . . ?
C42 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N1 C45 C46 111.5(4) . . ?
N1 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
N1 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 114.1(5) . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46B 108.7 . . ?
C47 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 113.7(5) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 113.5(5) . . ?
C47 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
C47 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C50 C49 C48 112.0(6) . . ?
C50 C49 H49A 109.2 . . ?
C48 C49 H49A 109.2 . . ?
C50 C49 H49B 109.2 . . ?
C48 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C51 110.5(8) . . ?
C52 C51 C50 91.0(11) . . ?
C52 C51 H51A 113.5 . . ?
C50 C51 H51A 113.5 . . ?
C52 C51 H51B 113.5 . . ?
C50 C51 H51B 113.5 . . ?
H51A C51 H51B 110.8 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C60 C53 C55 127.1(5) . . ?
C60 C53 C65 125.9(4) . . ?
C55 C53 C65 107.0(4) . . ?
O5 C54 N4 117.6(4) . . ?
O5 C54 C55 121.4(4) . . ?
N4 C54 C55 120.2(5) . . ?
C53 C55 C56 108.2(4) . . ?
C53 C55 C54 122.5(4) . . ?
C56 C55 C54 128.9(4) . . ?
C66 C56 C55 108.8(4) . . ?
C66 C56 C57 125.0(4) . . ?
C55 C56 C57 126.1(4) . . ?
C69 C57 C58 109.6(4) . . ?
C69 C57 C56 124.5(4) . . ?
C58 C57 C56 125.9(4) . . ?
C57 C58 C71 107.8(4) . . ?
C57 C58 C59 129.6(4) . . ?
C71 C58 C59 122.3(4) . . ?
O6 C59 N4 116.7(4) . . ?
O6 C59 C58 120.7(4) . . ?
N4 C59 C58 122.6(4) . . ?
C61 C60 C53 130.1(5) . . ?
C61 C60 H60 115.0 . . ?
C53 C60 H60 115.0 . . ?
C60 C61 C62 131.4(5) . . ?
C60 C61 H61 114.3 . . ?
C62 C61 H61 114.3 . . ?
C63 C62 C61 124.1(4) . . ?
C63 C62 C82 117.9(5) . . ?
C61 C62 C82 117.9(5) . . ?
C64 C63 C62 131.4(5) . . ?
C64 C63 H63 114.3 . . ?
C62 C63 H63 114.3 . . ?
C63 C64 C65 130.8(5) . . ?
C63 C64 H64 114.6 . . ?
C65 C64 H64 114.6 . . ?
C64 C65 C66 126.7(5) . . ?
C64 C65 C53 125.9(4) . . ?
C66 C65 C53 107.3(4) . . ?
C65 C66 C56 108.3(4) . . ?
C65 C66 C67 122.5(4) . . ?
C56 C66 C67 129.0(4) . . ?
O7 C67 N3 117.2(4) . . ?
O7 C67 C66 121.5(4) . . ?
N3 C67 C66 121.1(4) . . ?
O8 C68 N3 117.3(4) . . ?
O8 C68 C69 120.8(4) . . ?
N3 C68 C69 121.6(4) . . ?
C57 C69 C76 108.1(4) . . ?
C57 C69 C68 130.0(4) . . ?
C76 C69 C68 121.9(4) . . ?
C77 C70 C81 118.0(4) . . ?
C77 C70 C73 121.2(5) . . ?
C81 C70 C73 120.8(5) . . ?
C72 C71 C58 126.9(4) . . ?
C72 C71 C76 126.2(4) . . ?
C58 C71 C76 106.9(4) . . ?
C104 C72 C71 130.4(4) . . ?
C104 C72 H72 114.8 . . ?
C71 C72 H72 114.8 . . ?
C74 C73 C104 124.5(4) . . ?
C74 C73 C70 117.4(4) . . ?
C104 C73 C70 118.0(4) . . ?
C75 C74 C73 130.6(4) . . ?
C75 C74 H74 114.7 . . ?
C73 C74 H74 114.7 . . ?
C74 C75 C76 130.5(4) . . ?
C74 C75 H75 114.7 . . ?
C76 C75 H75 114.7 . . ?
C75 C76 C69 126.0(4) . . ?
C75 C76 C71 126.4(4) . . ?
C69 C76 C71 107.6(4) . . ?
C70 C77 C78 121.3(5) . . ?
C70 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C79 C78 C77 119.6(5) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C78 C79 C80 120.7(5) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C81 119.6(5) . . ?
C79 C80 H80 120.2 . . ?
C81 C80 H80 120.2 . . ?
C80 C81 C70 120.8(5) . . ?
C80 C81 H81 119.6 . . ?
C70 C81 H81 119.6 . . ?
C87 C82 C83 117.5(4) . . ?
C87 C82 C62 120.8(4) . . ?
C83 C82 C62 121.7(4) . . ?
C84 C83 C82 121.6(5) . . ?
C84 C83 H83 119.2 . . ?
C82 C83 H83 119.2 . . ?
C83 C84 C85 119.8(5) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C86 C85 C84 120.2(5) . . ?
C86 C85 H85 119.9 . . ?
C84 C85 H85 119.9 . . ?
C85 C86 C87 120.2(5) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C86 C87 C82 120.7(5) . . ?
C86 C87 H87 119.6 . . ?
C82 C87 H87 119.6 . . ?
N3 C88 C89 112.1(4) . . ?
N3 C88 H88A 109.2 . . ?
C89 C88 H88A 109.2 . . ?
N3 C88 H88B 109.2 . . ?
C89 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
C90 C89 C88 115.7(7) . . ?
C90 C89 H89A 108.4 . . ?
C88 C89 H89A 108.4 . . ?
C90 C89 H89B 108.4 . . ?
C88 C89 H89B 108.4 . . ?
H89A C89 H89B 107.4 . . ?
C91 C90 C89 120.7(9) . . ?
C91 C90 H90A 107.1 . . ?
C89 C90 H90A 107.1 . . ?
C91 C90 H90B 107.1 . . ?
C89 C90 H90B 107.1 . . ?
H90A C90 H90B 106.8 . . ?
C90 C91 C92 122.1(8) . . ?
C90 C91 H91A 106.8 . . ?
C92 C91 H91A 106.8 . . ?
C90 C91 H91B 106.8 . . ?
C92 C91 H91B 106.8 . . ?
H91A C91 H91B 106.7 . . ?
C93 C92 C91 112.2(8) . . ?
C93 C92 H92A 109.2 . . ?
C91 C92 H92A 109.2 . . ?
C93 C92 H92B 109.2 . . ?
C91 C92 H92B 109.2 . . ?
H92A C92 H92B 107.9 . . ?
C92 C93 C94 115.6(8) . . ?
C92 C93 H93A 108.4 . . ?
C94 C93 H93A 108.4 . . ?
C92 C93 H93B 108.4 . . ?
C94 C93 H93B 108.4 . . ?
H93A C93 H93B 107.4 . . ?
C93 C94 C95 106.4(8) . . ?
C93 C94 H94A 110.4 . . ?
C95 C94 H94A 110.4 . . ?
C93 C94 H94B 110.4 . . ?
C95 C94 H94B 110.4 . . ?
H94A C94 H94B 108.6 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N4 C96 C97 113.8(4) . . ?
N4 C96 H96A 108.8 . . ?
C97 C96 H96A 108.8 . . ?
N4 C96 H96B 108.8 . . ?
C97 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C98 C97 C96 109.8(6) . . ?
C98 C97 H97A 109.7 . . ?
C96 C97 H97A 109.7 . . ?
C98 C97 H97B 109.7 . . ?
C96 C97 H97B 109.7 . . ?
H97A C97 H97B 108.2 . . ?
C99 C98 C97 118.6(10) . . ?
C99 C98 H98A 107.7 . . ?
C97 C98 H98A 107.7 . . ?
C99 C98 H98B 107.7 . . ?
C97 C98 H98B 107.7 . . ?
H98A C98 H98B 107.1 . . ?
C98 C99 C100 122.5(13) . . ?
C98 C99 H99A 106.7 . . ?
C100 C99 H99A 106.7 . . ?
C98 C99 H99B 106.7 . . ?
C100 C99 H99B 106.7 . . ?
H99A C99 H99B 106.6 . . ?
C101 C100 C99 141.6(18) . . ?
C101 C100 H10F 101.6 . . ?
C99 C100 H10F 101.6 . . ?
C101 C100 H10G 101.6 . . ?
C99 C100 H10G 101.6 . . ?
H10F C100 H10G 104.6 . . ?
C100 C101 C102 127.0(18) . . ?
C100 C101 H10A 105.5 . . ?
C102 C101 H10A 105.5 . . ?
C100 C101 H10B 105.5 . . ?
C102 C101 H10B 105.5 . . ?
H10A C101 H10B 106.1 . . ?
C101 C102 C103 111.4(14) . . ?
C101 C102 H10W 109.4 . . ?
C103 C102 H10W 109.4 . . ?
C101 C102 H10T 109.4 . . ?
C103 C102 H10T 109.4 . . ?
H10W C102 H10T 108.0 . . ?
C102 C103 H10C 109.5 . . ?
C102 C103 H10D 109.5 . . ?
H10C C103 H10D 109.5 . . ?
C102 C103 H10E 109.5 . . ?
H10C C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
C72 C104 C73 131.2(4) . . ?
C72 C104 H104 114.4 . . ?
C73 C104 H104 114.4 . . ?

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.070



